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 3g7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYP XXXXXXXXXX DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N 3.115 123.551 120.400 0.060 0.000 2.304 2 D HA 0.500 5.149 4.640 0.016 0.000 0.250 2 D C -1.545 174.806 176.300 0.085 0.000 1.107 2 D CA 0.429 54.426 54.000 -0.006 0.000 0.885 2 D CB 1.530 42.293 40.800 -0.063 0.000 1.192 2 D HN 0.549 nan 8.370 nan 0.000 0.436 3 F N 3.247 123.084 119.950 -0.189 0.000 2.500 3 F HA 0.274 4.811 4.527 0.017 0.000 0.349 3 F C -1.488 174.296 175.800 -0.027 0.000 1.127 3 F CA -1.022 56.941 58.000 -0.063 0.000 0.998 3 F CB 0.340 39.269 39.000 -0.117 0.000 1.237 3 F HN 0.151 nan 8.300 nan 0.000 0.439 4 Y N 7.154 127.388 120.300 -0.110 0.000 2.365 4 Y HA 0.421 4.980 4.550 0.016 0.000 0.340 4 Y C -0.346 175.364 175.900 -0.317 0.000 1.016 4 Y CA -0.256 57.812 58.100 -0.052 0.000 1.196 4 Y CB 0.420 39.028 38.460 0.246 0.000 1.167 4 Y HN 0.602 nan 8.280 nan 0.000 0.509 5 Y N 0.917 120.968 120.300 -0.414 0.000 2.670 5 Y HA 0.801 5.361 4.550 0.016 0.000 0.334 5 Y C -2.310 173.418 175.900 -0.287 0.000 1.185 5 Y CA -1.660 56.132 58.100 -0.513 0.000 1.053 5 Y CB 1.350 39.301 38.460 -0.849 0.000 1.298 5 Y HN 0.374 nan 8.280 nan 0.000 0.459 6 L N 2.711 123.625 121.223 -0.515 0.000 2.386 6 L HA 0.454 4.803 4.340 0.016 0.000 0.271 6 L C -1.946 174.702 176.870 -0.371 0.000 0.993 6 L CA -2.275 52.200 54.840 -0.609 0.000 0.819 6 L CB 2.930 44.782 42.059 -0.345 0.000 1.294 6 L HN 0.527 nan 8.230 nan 0.000 0.414 7 P HA -0.119 nan 4.420 nan 0.000 0.215 7 P C 1.227 178.447 177.300 -0.134 0.000 1.153 7 P CA 1.090 63.964 63.100 -0.376 0.000 0.853 7 P CB 0.272 31.149 31.700 -1.371 0.000 0.788 8 G N -1.056 107.688 108.800 -0.094 0.000 2.650 8 G HA2 -0.080 3.889 3.960 0.016 0.000 0.214 8 G HA3 -0.080 3.889 3.960 0.016 0.000 0.214 8 G C 0.576 175.538 174.900 0.103 0.000 1.136 8 G CA 0.061 45.244 45.100 0.139 0.000 0.789 8 G HN 0.364 nan 8.290 nan 0.000 0.536 9 S N 0.367 116.090 115.700 0.038 0.000 2.516 9 S HA 0.454 4.934 4.470 0.016 0.000 0.282 9 S C 1.733 176.347 174.600 0.024 0.000 1.286 9 S CA 0.282 58.495 58.200 0.021 0.000 1.066 9 S CB 1.164 64.347 63.200 -0.029 0.000 0.884 9 S HN 0.413 nan 8.310 nan 0.000 0.491 10 A N 7.914 130.715 122.820 -0.031 0.000 1.877 10 A HA 0.068 4.397 4.320 0.016 0.000 0.216 10 A C -0.121 177.411 177.584 -0.086 0.000 1.186 10 A CA 1.199 53.193 52.037 -0.072 0.000 0.620 10 A CB -1.554 17.331 19.000 -0.192 0.000 0.822 10 A HN 0.794 nan 8.150 nan 0.000 0.443 11 P HA -0.093 nan 4.420 nan 0.000 0.219 11 P C 1.423 178.761 177.300 0.063 0.000 1.150 11 P CA 1.287 64.344 63.100 -0.072 0.000 0.814 11 P CB -0.395 31.240 31.700 -0.108 0.000 0.787 12 C N 0.158 119.521 119.300 0.104 0.000 2.432 12 C HA -0.040 4.430 4.460 0.016 0.000 0.277 12 C C 2.918 178.080 174.990 0.287 0.000 1.249 12 C CA 0.682 59.874 59.018 0.290 0.000 1.725 12 C CB -1.629 26.257 27.740 0.243 0.000 2.028 12 C HN 0.256 nan 8.230 nan 0.000 0.477 13 R N 1.103 121.701 120.500 0.163 0.000 2.091 13 R HA -0.128 4.221 4.340 0.016 0.000 0.238 13 R C 2.414 178.757 176.300 0.072 0.000 1.136 13 R CA 1.604 57.773 56.100 0.115 0.000 0.959 13 R CB -0.537 29.824 30.300 0.103 0.000 0.856 13 R HN 0.574 nan 8.270 nan 0.000 0.437 14 A N 0.713 123.571 122.820 0.064 0.000 1.883 14 A HA -0.150 4.180 4.320 0.016 0.000 0.217 14 A C 2.368 179.964 177.584 0.020 0.000 1.186 14 A CA 1.654 53.717 52.037 0.043 0.000 0.624 14 A CB -0.614 18.405 19.000 0.033 0.000 0.822 14 A HN 0.132 nan 8.150 nan 0.000 0.444 15 V N -0.078 119.860 119.914 0.041 0.000 2.343 15 V HA -0.318 3.812 4.120 0.016 0.000 0.247 15 V C 2.636 178.621 176.094 -0.181 0.000 1.051 15 V CA 2.238 64.519 62.300 -0.031 0.000 1.036 15 V CB -0.966 30.899 31.823 0.070 0.000 0.654 15 V HN 0.648 nan 8.190 nan 0.000 0.451 16 Q N -0.869 118.823 119.800 -0.180 0.000 2.124 16 Q HA -0.208 4.141 4.340 0.016 0.000 0.202 16 Q C 2.292 178.206 176.000 -0.142 0.000 0.977 16 Q CA 1.726 57.387 55.803 -0.237 0.000 0.850 16 Q CB -0.247 28.407 28.738 -0.141 0.000 0.901 16 Q HN 0.572 nan 8.270 nan 0.000 0.429 17 M N -0.212 119.345 119.600 -0.071 0.000 2.117 17 M HA -0.150 4.340 4.480 0.016 0.000 0.262 17 M C 2.136 178.398 176.300 -0.062 0.000 1.065 17 M CA 1.444 56.714 55.300 -0.050 0.000 1.114 17 M CB -0.246 32.346 32.600 -0.013 0.000 1.361 17 M HN 0.196 nan 8.290 nan 0.000 0.408 18 T N 0.704 115.220 114.554 -0.063 0.000 2.746 18 T HA -0.088 4.271 4.350 0.016 0.000 0.267 18 T C 1.876 176.525 174.700 -0.086 0.000 1.039 18 T CA 1.473 63.536 62.100 -0.061 0.000 1.142 18 T CB -0.374 68.465 68.868 -0.049 0.000 0.866 18 T HN 0.486 nan 8.240 nan 0.000 0.444 19 A N 1.566 124.302 122.820 -0.139 0.000 1.902 19 A HA 0.173 4.503 4.320 0.016 0.000 0.217 19 A C 2.670 180.168 177.584 -0.143 0.000 1.181 19 A CA 1.773 53.706 52.037 -0.174 0.000 0.623 19 A CB -1.130 17.703 19.000 -0.278 0.000 0.818 19 A HN 0.508 nan 8.150 nan 0.000 0.443 20 A N -0.182 122.562 122.820 -0.128 0.000 1.933 20 A HA 0.161 4.490 4.320 0.016 0.000 0.218 20 A C 2.454 179.994 177.584 -0.072 0.000 1.175 20 A CA 1.993 53.971 52.037 -0.098 0.000 0.628 20 A CB -0.903 18.046 19.000 -0.085 0.000 0.814 20 A HN 1.059 nan 8.150 nan 0.000 0.444 21 A N -0.239 122.543 122.820 -0.063 0.000 1.969 21 A HA 0.041 4.370 4.320 0.016 0.000 0.218 21 A C 2.011 179.575 177.584 -0.033 0.000 1.169 21 A CA 1.891 53.901 52.037 -0.044 0.000 0.635 21 A CB -0.811 18.166 19.000 -0.037 0.000 0.810 21 A HN 1.207 nan 8.150 nan 0.000 0.445 22 V N -4.280 115.612 119.914 -0.037 0.000 3.542 22 V HA 0.553 4.683 4.120 0.016 0.000 0.296 22 V C 1.187 177.262 176.094 -0.032 0.000 1.364 22 V CA 0.617 62.909 62.300 -0.012 0.000 1.118 22 V CB -0.744 31.094 31.823 0.024 0.000 0.972 22 V HN 1.469 nan 8.190 nan 0.000 0.430 23 G N 0.333 109.095 108.800 -0.063 0.000 2.147 23 G HA2 -0.204 3.766 3.960 0.016 0.000 0.244 23 G HA3 -0.204 3.766 3.960 0.016 0.000 0.244 23 G C 0.021 174.848 174.900 -0.122 0.000 1.005 23 G CA 0.169 45.222 45.100 -0.078 0.000 0.713 23 G HN 0.844 nan 8.290 nan 0.000 0.515 24 V N 0.961 120.774 119.914 -0.167 0.000 2.461 24 V HA 0.374 4.503 4.120 0.016 0.000 0.275 24 V C 0.580 176.541 176.094 -0.222 0.000 1.047 24 V CA -0.476 61.670 62.300 -0.257 0.000 0.955 24 V CB 1.700 33.297 31.823 -0.378 0.000 0.988 24 V HN 0.339 nan 8.190 nan 0.000 0.471 25 E N 4.633 124.712 120.200 -0.202 0.000 2.174 25 E HA 0.427 4.787 4.350 0.016 0.000 0.282 25 E C -0.999 175.490 176.600 -0.185 0.000 0.992 25 E CA -0.420 55.877 56.400 -0.172 0.000 0.803 25 E CB 1.727 31.352 29.700 -0.125 0.000 1.090 25 E HN 0.502 nan 8.360 nan 0.000 0.396 26 L N 3.171 124.272 121.223 -0.204 0.000 2.307 26 L HA 0.271 4.620 4.340 0.016 0.000 0.282 26 L C 0.412 177.214 176.870 -0.113 0.000 1.051 26 L CA -0.782 53.944 54.840 -0.191 0.000 0.804 26 L CB 0.673 42.520 42.059 -0.352 0.000 1.197 26 L HN 0.333 nan 8.230 nan 0.000 0.431 27 N N 3.628 122.290 118.700 -0.062 0.000 2.415 27 N HA 0.229 4.978 4.740 0.016 0.000 0.250 27 N C -0.757 174.730 175.510 -0.038 0.000 1.127 27 N CA -0.202 52.819 53.050 -0.049 0.000 0.945 27 N CB 0.273 38.735 38.487 -0.041 0.000 1.196 27 N HN 0.452 nan 8.380 nan 0.000 0.499 28 L N 3.473 124.667 121.223 -0.049 0.000 2.418 28 L HA 0.171 4.520 4.340 0.016 0.000 0.274 28 L C 0.550 177.450 176.870 0.050 0.000 1.135 28 L CA 0.193 55.001 54.840 -0.053 0.000 0.870 28 L CB 0.330 42.295 42.059 -0.157 0.000 1.154 28 L HN 0.379 nan 8.230 nan 0.000 0.462 29 K N 5.333 125.773 120.400 0.067 0.000 2.540 29 K HA 0.336 4.665 4.320 0.016 0.000 0.218 29 K C -0.615 176.037 176.600 0.086 0.000 1.017 29 K CA -0.595 55.671 56.287 -0.036 0.000 1.029 29 K CB 1.560 33.769 32.500 -0.485 0.000 1.348 29 K HN 0.485 nan 8.250 nan 0.000 0.508 30 L N 2.199 123.466 121.223 0.074 0.000 2.559 30 L HA 0.029 4.379 4.340 0.016 0.000 0.274 30 L C -0.527 176.225 176.870 -0.196 0.000 1.205 30 L CA 1.002 55.663 54.840 -0.298 0.000 0.907 30 L CB 0.421 42.315 42.059 -0.275 0.000 1.153 30 L HN 0.462 nan 8.230 nan 0.000 0.490 31 T N 4.346 118.731 114.554 -0.282 0.000 2.934 31 T HA 0.173 4.532 4.350 0.016 0.000 0.328 31 T C -0.219 174.320 174.700 -0.269 0.000 1.068 31 T CA -0.515 61.458 62.100 -0.212 0.000 1.018 31 T CB 0.224 68.962 68.868 -0.217 0.000 1.009 31 T HN 0.499 nan 8.240 nan 0.000 0.471 32 N N 3.988 122.569 118.700 -0.198 0.000 2.402 32 N HA 0.163 4.913 4.740 0.016 0.000 0.252 32 N C 1.137 176.561 175.510 -0.144 0.000 1.118 32 N CA -0.268 52.679 53.050 -0.171 0.000 0.945 32 N CB 0.575 38.993 38.487 -0.114 0.000 1.147 32 N HN 0.550 nan 8.380 nan 0.000 0.495 33 L N 2.611 123.703 121.223 -0.217 0.000 2.093 33 L HA -0.133 4.216 4.340 0.016 0.000 0.208 33 L C 2.122 178.958 176.870 -0.056 0.000 1.085 33 L CA 0.754 55.431 54.840 -0.273 0.000 0.755 33 L CB -0.307 41.426 42.059 -0.544 0.000 0.904 33 L HN 0.474 nan 8.230 nan 0.000 0.435 34 M N 0.262 119.826 119.600 -0.061 0.000 2.149 34 M HA -0.138 4.351 4.480 0.016 0.000 0.261 34 M C 2.350 178.647 176.300 -0.006 0.000 1.064 34 M CA 1.768 57.058 55.300 -0.016 0.000 1.102 34 M CB -1.399 31.191 32.600 -0.015 0.000 1.369 34 M HN 0.293 nan 8.290 nan 0.000 0.408 35 A N -0.965 121.844 122.820 -0.018 0.000 2.238 35 A HA 0.407 4.737 4.320 0.016 0.000 0.208 35 A C 1.677 179.251 177.584 -0.016 0.000 1.177 35 A CA 0.929 52.955 52.037 -0.019 0.000 0.804 35 A CB -0.797 18.185 19.000 -0.030 0.000 0.823 35 A HN 0.661 nan 8.150 nan 0.000 0.482 36 G N -0.517 108.296 108.800 0.022 0.000 2.143 36 G HA2 -0.280 3.689 3.960 0.016 0.000 0.248 36 G HA3 -0.280 3.689 3.960 0.016 0.000 0.248 36 G C 0.544 175.404 174.900 -0.067 0.000 0.991 36 G CA 0.608 45.700 45.100 -0.012 0.000 0.689 36 G HN 0.579 nan 8.290 nan 0.000 0.522 37 E N -0.225 119.966 120.200 -0.016 0.000 2.160 37 E HA -0.189 4.171 4.350 0.016 0.000 0.195 37 E C 2.119 178.592 176.600 -0.212 0.000 0.991 37 E CA 1.278 57.620 56.400 -0.097 0.000 0.810 37 E CB -0.214 29.419 29.700 -0.111 0.000 0.742 37 E HN 0.926 nan 8.360 nan 0.000 0.466 38 H N -0.575 118.222 119.070 -0.454 0.000 2.546 38 H HA 0.032 4.598 4.556 0.016 0.000 0.277 38 H C 1.374 176.571 175.328 -0.219 0.000 1.004 38 H CA 0.609 56.257 56.048 -0.666 0.000 1.231 38 H CB -0.020 29.394 29.762 -0.581 0.000 1.382 38 H HN 0.105 nan 8.280 nan 0.000 0.580 39 M N 1.014 120.271 119.600 -0.573 0.000 2.371 39 M HA 0.177 4.666 4.480 0.016 0.000 0.246 39 M C 0.272 176.449 176.300 -0.206 0.000 1.103 39 M CA -0.034 54.993 55.300 -0.454 0.000 1.010 39 M CB 0.222 32.478 32.600 -0.574 0.000 1.457 39 M HN 0.046 nan 8.290 nan 0.000 0.486 40 K N 1.046 121.373 120.400 -0.121 0.000 2.295 40 K HA 0.122 4.451 4.320 0.016 0.000 0.270 40 K C -1.717 174.874 176.600 -0.015 0.000 1.011 40 K CA -1.296 54.959 56.287 -0.054 0.000 0.953 40 K CB 0.264 32.751 32.500 -0.023 0.000 0.956 40 K HN -0.150 nan 8.250 nan 0.000 0.477 41 P HA -0.186 nan 4.420 nan 0.000 0.218 41 P C 0.463 177.754 177.300 -0.015 0.000 1.148 41 P CA 1.367 64.454 63.100 -0.023 0.000 0.822 41 P CB 0.245 31.931 31.700 -0.023 0.000 0.784 42 E N -1.234 118.969 120.200 0.005 0.000 2.085 42 E HA -0.194 4.165 4.350 0.016 0.000 0.194 42 E C 1.792 178.377 176.600 -0.025 0.000 0.994 42 E CA 1.096 57.500 56.400 0.005 0.000 0.801 42 E CB -1.203 28.523 29.700 0.043 0.000 0.743 42 E HN 0.242 nan 8.360 nan 0.000 0.453 43 F N 0.653 120.515 119.950 -0.146 0.000 2.163 43 F HA -0.018 4.518 4.527 0.015 0.000 0.297 43 F C 1.834 177.503 175.800 -0.217 0.000 1.094 43 F CA 1.027 58.886 58.000 -0.234 0.000 1.290 43 F CB -0.047 38.818 39.000 -0.225 0.000 1.017 43 F HN -0.071 nan 8.300 nan 0.000 0.483 44 L N 0.287 121.492 121.223 -0.030 0.000 2.079 44 L HA -0.277 4.072 4.340 0.016 0.000 0.210 44 L C 2.566 179.331 176.870 -0.175 0.000 1.081 44 L CA 1.637 56.421 54.840 -0.092 0.000 0.752 44 L CB -0.706 41.333 42.059 -0.033 0.000 0.896 44 L HN 0.109 nan 8.230 nan 0.000 0.433 45 K N 0.481 120.791 120.400 -0.149 0.000 2.097 45 K HA -0.171 4.159 4.320 0.016 0.000 0.206 45 K C 2.088 178.579 176.600 -0.181 0.000 1.049 45 K CA 1.204 57.414 56.287 -0.128 0.000 0.933 45 K CB 0.008 32.458 32.500 -0.083 0.000 0.717 45 K HN 0.285 nan 8.250 nan 0.000 0.442 46 L N 0.201 121.241 121.223 -0.305 0.000 2.023 46 L HA -0.104 4.245 4.340 0.016 0.000 0.205 46 L C 1.042 177.652 176.870 -0.433 0.000 1.073 46 L CA 0.705 55.321 54.840 -0.372 0.000 0.745 46 L CB -0.210 41.500 42.059 -0.581 0.000 0.900 46 L HN 0.168 nan 8.230 nan 0.000 0.435 47 N N -0.536 117.743 118.700 -0.701 0.000 2.577 47 N HA 0.168 4.917 4.740 0.016 0.000 0.275 47 N C -2.139 172.943 175.510 -0.714 0.000 1.091 47 N CA -2.058 50.396 53.050 -0.992 0.000 0.843 47 N CB 1.502 39.252 38.487 -1.228 0.000 1.295 47 N HN -0.198 nan 8.380 nan 0.000 0.530 48 P HA -0.105 nan 4.420 nan 0.000 0.226 48 P C 0.686 177.778 177.300 -0.347 0.000 1.153 48 P CA 0.925 63.855 63.100 -0.283 0.000 0.777 48 P CB 0.574 32.190 31.700 -0.141 0.000 0.794 49 Q N -0.281 119.136 119.800 -0.638 0.000 2.403 49 Q HA -0.040 4.310 4.340 0.016 0.000 0.203 49 Q C -0.172 175.314 176.000 -0.856 0.000 0.932 49 Q CA -0.033 55.349 55.803 -0.701 0.000 0.945 49 Q CB -0.812 27.584 28.738 -0.571 0.000 1.045 49 Q HN 0.461 nan 8.270 nan 0.000 0.511 50 H N -2.807 116.122 119.070 -0.235 0.000 2.415 50 H HA -0.204 4.362 4.556 0.016 0.000 0.323 50 H C -1.177 174.227 175.328 0.127 0.000 1.035 50 H CA 0.455 56.554 56.048 0.084 0.000 1.098 50 H CB -2.967 26.828 29.762 0.054 0.000 1.575 50 H HN 0.270 nan 8.280 nan 0.000 0.387 51 C N 0.068 119.419 119.300 0.086 0.000 2.994 51 C HA 0.885 5.355 4.460 0.016 0.000 0.304 51 C C 0.527 175.570 174.990 0.088 0.000 1.273 51 C CA -1.017 58.017 59.018 0.027 0.000 1.537 51 C CB 1.215 28.924 27.740 -0.051 0.000 2.001 51 C HN 0.907 nan 8.230 nan 0.000 0.471 52 I N -0.542 120.033 120.570 0.009 0.000 2.603 52 I HA 0.787 4.966 4.170 0.016 0.000 0.300 52 I C -2.475 173.656 176.117 0.022 0.000 1.017 52 I CA -2.238 59.077 61.300 0.025 0.000 1.098 52 I CB 1.711 39.660 38.000 -0.086 0.000 1.279 52 I HN 0.530 nan 8.210 nan 0.000 0.437 53 P HA 0.228 nan 4.420 nan 0.000 0.275 53 P C -0.723 176.698 177.300 0.201 0.000 1.227 53 P CA -0.014 63.132 63.100 0.076 0.000 0.781 53 P CB 1.168 32.997 31.700 0.216 0.000 0.906 54 T N 2.866 117.561 114.554 0.235 0.000 2.848 54 T HA 0.426 4.785 4.350 0.016 0.000 0.285 54 T C -0.592 174.329 174.700 0.368 0.000 0.995 54 T CA -0.366 61.911 62.100 0.295 0.000 0.970 54 T CB 0.948 69.921 68.868 0.176 0.000 0.976 54 T HN 0.230 nan 8.240 nan 0.000 0.441 55 L N 4.620 126.017 121.223 0.291 0.000 2.322 55 L HA 0.742 5.091 4.340 0.016 0.000 0.281 55 L C -1.071 175.902 176.870 0.170 0.000 1.014 55 L CA -0.498 54.513 54.840 0.285 0.000 0.815 55 L CB 1.429 43.633 42.059 0.242 0.000 1.247 55 L HN 0.437 nan 8.230 nan 0.000 0.421 56 V N 4.763 124.806 119.914 0.216 0.000 2.350 56 V HA 0.371 4.501 4.120 0.016 0.000 0.285 56 V C -0.103 176.094 176.094 0.173 0.000 1.014 56 V CA -0.756 61.637 62.300 0.154 0.000 0.831 56 V CB 1.148 33.090 31.823 0.198 0.000 1.000 56 V HN 0.715 nan 8.190 nan 0.000 0.433 57 D N 2.926 123.451 120.400 0.209 0.000 2.414 57 D HA 0.145 4.794 4.640 0.016 0.000 0.251 57 D C 1.303 177.733 176.300 0.217 0.000 1.252 57 D CA -0.365 53.806 54.000 0.284 0.000 0.999 57 D CB 1.144 42.230 40.800 0.476 0.000 1.093 57 D HN 0.504 nan 8.370 nan 0.000 0.515 58 E N 0.085 120.411 120.200 0.211 0.000 2.160 58 E HA -0.141 4.218 4.350 0.016 0.000 0.195 58 E C 0.639 177.322 176.600 0.138 0.000 0.991 58 E CA 1.010 57.500 56.400 0.150 0.000 0.810 58 E CB 0.021 29.803 29.700 0.138 0.000 0.742 58 E HN 0.479 nan 8.360 nan 0.000 0.466 59 D N -0.441 120.059 120.400 0.166 0.000 2.325 59 D HA 0.107 4.757 4.640 0.016 0.000 0.225 59 D C 0.918 177.308 176.300 0.151 0.000 1.096 59 D CA 0.589 54.673 54.000 0.140 0.000 0.844 59 D CB 0.694 41.571 40.800 0.129 0.000 0.925 59 D HN 0.271 nan 8.370 nan 0.000 0.513 60 G N 1.834 110.731 108.800 0.161 0.000 2.159 60 G HA2 -0.306 3.664 3.960 0.016 0.000 0.256 60 G HA3 -0.306 3.664 3.960 0.016 0.000 0.256 60 G C 0.201 175.198 174.900 0.162 0.000 0.977 60 G CA -0.214 44.968 45.100 0.137 0.000 0.652 60 G HN 0.366 nan 8.290 nan 0.000 0.531 61 F N 1.872 121.857 119.950 0.059 0.000 2.578 61 F HA 0.483 5.018 4.527 0.015 0.000 0.381 61 F C 0.471 176.278 175.800 0.011 0.000 1.069 61 F CA -0.511 57.500 58.000 0.018 0.000 1.231 61 F CB 0.862 39.863 39.000 0.002 0.000 1.086 61 F HN 0.077 nan 8.300 nan 0.000 0.564 62 V N 8.037 127.564 119.914 -0.645 0.000 2.398 62 V HA 0.496 4.625 4.120 0.016 0.000 0.286 62 V C -0.627 174.942 176.094 -0.876 0.000 1.026 62 V CA -0.802 61.194 62.300 -0.506 0.000 0.868 62 V CB 1.212 32.955 31.823 -0.135 0.000 0.982 62 V HN 0.720 nan 8.190 nan 0.000 0.443 63 L N 6.109 126.994 121.223 -0.562 0.000 2.401 63 L HA 0.895 5.245 4.340 0.016 0.000 0.266 63 L C -1.055 175.790 176.870 -0.041 0.000 0.991 63 L CA -0.278 54.231 54.840 -0.551 0.000 0.818 63 L CB 2.069 43.764 42.059 -0.608 0.000 1.321 63 L HN 0.839 nan 8.230 nan 0.000 0.413 64 W N 2.655 123.860 121.300 -0.158 0.000 3.060 64 W HA 0.796 5.465 4.660 0.015 0.000 0.346 64 W C -0.638 175.855 176.519 -0.043 0.000 1.194 64 W CA -1.024 56.280 57.345 -0.068 0.000 1.105 64 W CB 0.452 29.872 29.460 -0.067 0.000 1.487 64 W HN 0.840 nan 8.180 nan 0.000 0.592 65 E N 0.340 120.670 120.200 0.216 0.000 7.319 65 E HA -0.188 4.171 4.350 0.016 0.000 0.251 65 E C 0.771 177.396 176.600 0.042 0.000 0.944 65 E CA 0.704 57.155 56.400 0.084 0.000 1.530 65 E CB -0.990 28.709 29.700 -0.003 0.000 0.918 65 E HN 1.000 nan 8.360 nan 0.000 0.271 66 S N 4.524 120.255 115.700 0.053 0.000 2.387 66 S HA -0.277 4.203 4.470 0.016 0.000 0.230 66 S C 1.633 176.239 174.600 0.010 0.000 1.035 66 S CA 1.461 59.694 58.200 0.055 0.000 1.014 66 S CB -0.172 63.050 63.200 0.037 0.000 0.836 66 S HN 0.645 nan 8.310 nan 0.000 0.466 67 R N 1.379 121.858 120.500 -0.036 0.000 2.119 67 R HA 0.271 4.620 4.340 0.016 0.000 0.222 67 R C 2.755 179.001 176.300 -0.091 0.000 1.088 67 R CA 1.002 57.054 56.100 -0.080 0.000 0.984 67 R CB -0.652 29.563 30.300 -0.141 0.000 0.884 67 R HN 0.554 nan 8.270 nan 0.000 0.447 68 A N 1.314 124.086 122.820 -0.080 0.000 1.898 68 A HA -0.111 4.219 4.320 0.016 0.000 0.216 68 A C 2.124 179.708 177.584 0.001 0.000 1.181 68 A CA 1.091 53.089 52.037 -0.066 0.000 0.620 68 A CB -0.448 18.488 19.000 -0.105 0.000 0.819 68 A HN 0.158 nan 8.150 nan 0.000 0.442 69 I N -0.407 120.176 120.570 0.022 0.000 2.163 69 I HA -0.361 3.818 4.170 0.016 0.000 0.243 69 I C 2.813 178.994 176.117 0.107 0.000 1.085 69 I CA 1.713 63.076 61.300 0.105 0.000 1.347 69 I CB -0.519 37.555 38.000 0.124 0.000 1.044 69 I HN 0.446 nan 8.210 nan 0.000 0.408 70 Q N 0.537 120.349 119.800 0.021 0.000 2.061 70 Q HA -0.219 4.130 4.340 0.016 0.000 0.204 70 Q C 2.384 178.328 176.000 -0.093 0.000 0.984 70 Q CA 1.740 57.524 55.803 -0.031 0.000 0.846 70 Q CB -0.183 28.517 28.738 -0.064 0.000 0.902 70 Q HN 0.548 nan 8.270 nan 0.000 0.421 71 I N -0.520 119.957 120.570 -0.155 0.000 2.226 71 I HA -0.291 3.888 4.170 0.016 0.000 0.245 71 I C 2.250 178.311 176.117 -0.095 0.000 1.100 71 I CA 1.126 62.230 61.300 -0.327 0.000 1.374 71 I CB -0.305 37.499 38.000 -0.326 0.000 1.057 71 I HN 0.218 nan 8.210 nan 0.000 0.413 72 Y N 1.592 121.852 120.300 -0.066 0.000 2.165 72 Y HA -0.252 4.308 4.550 0.016 0.000 0.286 72 Y C 2.288 178.228 175.900 0.066 0.000 1.155 72 Y CA 1.596 59.708 58.100 0.020 0.000 1.164 72 Y CB -0.324 38.195 38.460 0.098 0.000 0.978 72 Y HN 0.019 nan 8.280 nan 0.000 0.513 73 L N -1.250 120.039 121.223 0.110 0.000 2.012 73 L HA -0.264 4.085 4.340 0.016 0.000 0.210 73 L C 2.340 179.235 176.870 0.042 0.000 1.073 73 L CA 1.416 56.320 54.840 0.106 0.000 0.748 73 L CB -0.802 41.306 42.059 0.082 0.000 0.891 73 L HN 0.134 nan 8.230 nan 0.000 0.431 74 V N -0.397 119.503 119.914 -0.023 0.000 2.270 74 V HA -0.253 3.877 4.120 0.016 0.000 0.245 74 V C 2.360 178.447 176.094 -0.012 0.000 1.043 74 V CA 1.785 64.079 62.300 -0.009 0.000 1.014 74 V CB -0.534 31.273 31.823 -0.026 0.000 0.645 74 V HN 0.446 nan 8.190 nan 0.000 0.447 75 E N -0.032 120.143 120.200 -0.042 0.000 2.110 75 E HA -0.273 4.087 4.350 0.016 0.000 0.193 75 E C 2.225 178.716 176.600 -0.181 0.000 0.988 75 E CA 1.497 57.869 56.400 -0.047 0.000 0.804 75 E CB -0.067 29.631 29.700 -0.004 0.000 0.745 75 E HN 0.536 nan 8.360 nan 0.000 0.458 76 K N -0.422 119.764 120.400 -0.357 0.000 2.168 76 K HA -0.034 4.295 4.320 0.016 0.000 0.201 76 K C 1.532 177.787 176.600 -0.575 0.000 1.049 76 K CA 0.651 56.578 56.287 -0.599 0.000 0.974 76 K CB 0.216 32.080 32.500 -1.060 0.000 0.792 76 K HN 0.058 nan 8.250 nan 0.000 0.463 77 Y N -1.028 119.223 120.300 -0.080 0.000 2.500 77 Y HA 0.227 4.786 4.550 0.015 0.000 0.284 77 Y C 2.240 178.191 175.900 0.084 0.000 1.118 77 Y CA 0.435 58.552 58.100 0.027 0.000 1.241 77 Y CB -0.193 38.227 38.460 -0.066 0.000 1.171 77 Y HN 0.137 nan 8.280 nan 0.000 0.540 78 G N 0.315 109.202 108.800 0.144 0.000 2.432 78 G HA2 -0.245 3.725 3.960 0.016 0.000 0.219 78 G HA3 -0.245 3.725 3.960 0.016 0.000 0.219 78 G C 1.855 176.801 174.900 0.078 0.000 1.135 78 G CA 0.933 46.090 45.100 0.095 0.000 0.767 78 G HN 0.424 nan 8.290 nan 0.000 0.550 79 A N 0.412 123.249 122.820 0.028 0.000 2.084 79 A HA -0.134 4.196 4.320 0.016 0.000 0.221 79 A C 1.990 179.514 177.584 -0.100 0.000 1.161 79 A CA 1.490 53.490 52.037 -0.062 0.000 0.653 79 A CB -0.712 18.198 19.000 -0.151 0.000 0.802 79 A HN 0.571 nan 8.150 nan 0.000 0.457 80 H N -1.223 117.832 119.070 -0.026 0.000 2.521 80 H HA -0.053 4.512 4.556 0.015 0.000 0.286 80 H C -0.203 175.120 175.328 -0.009 0.000 1.034 80 H CA 1.215 57.253 56.048 -0.016 0.000 1.278 80 H CB 0.237 29.997 29.762 -0.003 0.000 1.386 80 H HN 0.425 nan 8.280 nan 0.000 0.567 81 D N -0.080 120.374 120.400 0.090 0.000 2.438 81 D HA 0.277 4.927 4.640 0.016 0.000 0.257 81 D C 0.916 177.228 176.300 0.021 0.000 1.148 81 D CA -0.206 53.823 54.000 0.047 0.000 0.902 81 D CB 0.856 41.684 40.800 0.046 0.000 1.062 81 D HN 0.094 nan 8.370 nan 0.000 0.518 82 A N 3.513 126.335 122.820 0.003 0.000 1.883 82 A HA -0.208 4.122 4.320 0.016 0.000 0.217 82 A C 1.648 179.230 177.584 -0.003 0.000 1.186 82 A CA 1.478 53.509 52.037 -0.009 0.000 0.624 82 A CB -0.124 18.865 19.000 -0.018 0.000 0.822 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 D N -0.635 119.765 120.400 -0.000 0.000 2.144 83 D HA -0.110 4.540 4.640 0.016 0.000 0.199 83 D C 1.831 178.134 176.300 0.004 0.000 0.984 83 D CA 1.238 55.238 54.000 -0.000 0.000 0.834 83 D CB -0.389 40.411 40.800 -0.000 0.000 0.955 83 D HN 0.376 nan 8.370 nan 0.000 0.465 84 L N 0.922 122.150 121.223 0.009 0.000 2.017 84 L HA -0.058 4.292 4.340 0.016 0.000 0.208 84 L C 2.087 178.970 176.870 0.021 0.000 1.073 84 L CA 1.956 56.803 54.840 0.011 0.000 0.745 84 L CB -0.884 41.183 42.059 0.015 0.000 0.894 84 L HN -0.019 nan 8.230 nan 0.000 0.432 85 A N -0.706 122.132 122.820 0.030 0.000 1.908 85 A HA -0.259 4.071 4.320 0.016 0.000 0.218 85 A C 2.253 179.871 177.584 0.058 0.000 1.181 85 A CA 1.792 53.861 52.037 0.053 0.000 0.627 85 A CB -0.805 18.223 19.000 0.045 0.000 0.818 85 A HN 0.580 nan 8.150 nan 0.000 0.445 86 E N 0.197 120.409 120.200 0.021 0.000 2.077 86 E HA -0.166 4.194 4.350 0.016 0.000 0.193 86 E C 2.166 178.769 176.600 0.004 0.000 0.989 86 E CA 1.539 57.939 56.400 0.000 0.000 0.800 86 E CB -0.258 29.434 29.700 -0.013 0.000 0.746 86 E HN 0.608 nan 8.360 nan 0.000 0.452 87 R N -0.350 120.154 120.500 0.007 0.000 2.073 87 R HA -0.053 4.296 4.340 0.016 0.000 0.234 87 R C 2.583 178.887 176.300 0.006 0.000 1.134 87 R CA 1.550 57.648 56.100 -0.003 0.000 0.952 87 R CB -0.447 29.844 30.300 -0.015 0.000 0.850 87 R HN 0.257 nan 8.270 nan 0.000 0.433 88 L N -1.232 120.010 121.223 0.032 0.000 2.109 88 L HA -0.108 4.241 4.340 0.016 0.000 0.207 88 L C 0.584 177.547 176.870 0.155 0.000 1.086 88 L CA 0.788 55.663 54.840 0.058 0.000 0.760 88 L CB 0.100 42.187 42.059 0.047 0.000 0.910 88 L HN 0.205 nan 8.230 nan 0.000 0.437 89 Y N 0.769 121.051 120.300 -0.029 0.000 2.516 89 Y HA 0.337 4.895 4.550 0.013 0.000 0.329 89 Y C -2.513 173.360 175.900 -0.044 0.000 1.095 89 Y CA -3.665 54.415 58.100 -0.033 0.000 1.213 89 Y CB 0.264 38.716 38.460 -0.012 0.000 1.109 89 Y HN -0.133 nan 8.280 nan 0.000 0.630 90 P HA 0.010 nan 4.420 nan 0.000 0.264 90 P C 0.680 177.812 177.300 -0.280 0.000 1.183 90 P CA 0.737 63.745 63.100 -0.153 0.000 0.763 90 P CB 1.174 32.812 31.700 -0.103 0.000 0.807 91 S N 0.468 116.046 115.700 -0.204 0.000 2.478 91 S HA -0.055 4.424 4.470 0.016 0.000 0.222 91 S C 0.585 175.087 174.600 -0.162 0.000 1.008 91 S CA 0.039 58.113 58.200 -0.209 0.000 0.928 91 S CB -0.704 62.416 63.200 -0.134 0.000 0.781 91 S HN 0.504 nan 8.310 nan 0.000 0.518 92 D N 3.369 123.692 120.400 -0.127 0.000 2.487 92 D HA 0.156 4.806 4.640 0.016 0.000 0.243 92 D C -1.508 174.725 176.300 -0.111 0.000 1.154 92 D CA -1.394 52.548 54.000 -0.096 0.000 0.876 92 D CB 0.903 41.658 40.800 -0.074 0.000 1.161 92 D HN -0.015 nan 8.370 nan 0.000 0.478 93 P HA -0.202 nan 4.420 nan 0.000 0.216 93 P C 1.095 178.351 177.300 -0.073 0.000 1.157 93 P CA 1.416 64.473 63.100 -0.073 0.000 0.880 93 P CB 0.150 31.825 31.700 -0.042 0.000 0.791 94 R N -0.975 119.488 120.500 -0.061 0.000 2.081 94 R HA -0.059 4.290 4.340 0.016 0.000 0.235 94 R C 2.423 178.678 176.300 -0.075 0.000 1.131 94 R CA 1.098 57.165 56.100 -0.056 0.000 0.960 94 R CB -0.351 29.924 30.300 -0.043 0.000 0.856 94 R HN 0.098 nan 8.270 nan 0.000 0.436 95 R N 0.365 120.813 120.500 -0.088 0.000 2.075 95 R HA -0.084 4.265 4.340 0.016 0.000 0.232 95 R C 2.161 178.372 176.300 -0.147 0.000 1.126 95 R CA 1.154 57.196 56.100 -0.097 0.000 0.963 95 R CB -0.497 29.751 30.300 -0.085 0.000 0.858 95 R HN 0.225 nan 8.270 nan 0.000 0.435 96 R N 0.523 120.894 120.500 -0.215 0.000 2.092 96 R HA -0.022 4.327 4.340 0.016 0.000 0.231 96 R C 2.117 178.182 176.300 -0.392 0.000 1.119 96 R CA 1.241 57.114 56.100 -0.378 0.000 0.970 96 R CB -0.177 29.834 30.300 -0.481 0.000 0.864 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 A N 0.248 122.961 122.820 -0.177 0.000 1.892 97 A HA -0.157 4.172 4.320 0.016 0.000 0.218 97 A C 2.208 179.779 177.584 -0.022 0.000 1.188 97 A CA 1.879 53.895 52.037 -0.035 0.000 0.631 97 A CB -0.670 18.327 19.000 -0.005 0.000 0.822 97 A HN 0.221 nan 8.150 nan 0.000 0.447 98 V N -0.477 119.394 119.914 -0.072 0.000 2.343 98 V HA -0.231 3.898 4.120 0.016 0.000 0.247 98 V C 2.554 178.611 176.094 -0.062 0.000 1.051 98 V CA 1.877 64.128 62.300 -0.081 0.000 1.036 98 V CB -0.938 30.827 31.823 -0.097 0.000 0.654 98 V HN 0.370 nan 8.190 nan 0.000 0.451 99 V N 0.026 119.899 119.914 -0.069 0.000 2.252 99 V HA -0.358 3.772 4.120 0.016 0.000 0.249 99 V C 2.291 178.435 176.094 0.084 0.000 1.056 99 V CA 2.600 64.892 62.300 -0.013 0.000 1.022 99 V CB -0.958 30.858 31.823 -0.011 0.000 0.641 99 V HN 0.665 nan 8.190 nan 0.000 0.445 100 H N -0.757 118.382 119.070 0.115 0.000 2.319 100 H HA -0.239 4.327 4.556 0.017 0.000 0.299 100 H C 2.479 177.958 175.328 0.252 0.000 1.092 100 H CA 1.677 57.828 56.048 0.171 0.000 1.302 100 H CB 0.028 29.955 29.762 0.276 0.000 1.373 100 H HN 0.449 nan 8.280 nan 0.000 0.497 101 Q N 0.810 120.793 119.800 0.305 0.000 2.077 101 Q HA -0.206 4.143 4.340 0.016 0.000 0.206 101 Q C 2.103 178.202 176.000 0.164 0.000 0.989 101 Q CA 1.280 57.208 55.803 0.208 0.000 0.853 101 Q CB 0.183 28.932 28.738 0.017 0.000 0.907 101 Q HN 0.308 nan 8.270 nan 0.000 0.418 102 R N 0.264 120.794 120.500 0.050 0.000 2.096 102 R HA -0.074 4.276 4.340 0.016 0.000 0.235 102 R C 2.370 178.776 176.300 0.176 0.000 1.127 102 R CA 0.904 57.043 56.100 0.064 0.000 0.968 102 R CB -0.937 29.348 30.300 -0.026 0.000 0.861 102 R HN 0.383 nan 8.270 nan 0.000 0.440 103 L N -0.630 120.650 121.223 0.095 0.000 2.017 103 L HA -0.127 4.222 4.340 0.016 0.000 0.208 103 L C 2.335 179.168 176.870 -0.062 0.000 1.073 103 L CA 1.383 56.207 54.840 -0.026 0.000 0.745 103 L CB -0.530 41.431 42.059 -0.164 0.000 0.894 103 L HN 0.028 nan 8.230 nan 0.000 0.432 104 F N -0.961 119.070 119.950 0.135 0.000 2.171 104 F HA -0.259 4.278 4.527 0.017 0.000 0.300 104 F C 2.389 178.276 175.800 0.144 0.000 1.090 104 F CA 1.391 59.459 58.000 0.113 0.000 1.293 104 F CB -0.495 38.560 39.000 0.092 0.000 1.013 104 F HN -0.031 nan 8.300 nan 0.000 0.486 105 F N 1.405 121.488 119.950 0.222 0.000 2.126 105 F HA -0.254 4.282 4.527 0.015 0.000 0.299 105 F C 2.202 178.110 175.800 0.181 0.000 1.096 105 F CA 1.999 60.111 58.000 0.187 0.000 1.255 105 F CB -0.699 38.412 39.000 0.186 0.000 0.997 105 F HN -0.031 nan 8.300 nan 0.000 0.479 106 D N -0.162 120.308 120.400 0.116 0.000 2.092 106 D HA -0.209 4.440 4.640 0.016 0.000 0.193 106 D C 2.349 178.661 176.300 0.019 0.000 0.994 106 D CA 1.753 55.769 54.000 0.027 0.000 0.828 106 D CB -0.576 40.295 40.800 0.118 0.000 0.963 106 D HN 0.221 nan 8.370 nan 0.000 0.450 107 V N -0.232 119.714 119.914 0.053 0.000 2.379 107 V HA -0.035 4.095 4.120 0.016 0.000 0.245 107 V C 2.085 178.240 176.094 0.102 0.000 1.044 107 V CA 2.135 64.486 62.300 0.085 0.000 1.036 107 V CB -0.331 31.528 31.823 0.060 0.000 0.664 107 V HN 0.343 nan 8.190 nan 0.000 0.453 108 A N -1.779 121.091 122.820 0.082 0.000 2.095 108 A HA 0.196 4.525 4.320 0.016 0.000 0.212 108 A C 1.913 179.507 177.584 0.016 0.000 1.162 108 A CA 1.398 53.483 52.037 0.080 0.000 0.753 108 A CB 0.235 19.308 19.000 0.122 0.000 0.840 108 A HN 0.427 nan 8.150 nan 0.000 0.468 109 V N -1.657 118.188 119.914 -0.116 0.000 3.134 109 V HA 0.090 4.219 4.120 0.016 0.000 0.222 109 V C 2.021 177.977 176.094 -0.229 0.000 1.247 109 V CA 0.707 62.889 62.300 -0.196 0.000 1.281 109 V CB -0.565 31.073 31.823 -0.309 0.000 1.169 109 V HN 0.382 nan 8.190 nan 0.000 0.512 110 L N -0.364 120.576 121.223 -0.472 0.000 1.988 110 L HA -0.119 4.231 4.340 0.016 0.000 0.207 110 L C 2.319 179.279 176.870 0.150 0.000 1.071 110 L CA 2.368 57.096 54.840 -0.188 0.000 0.744 110 L CB -0.696 41.216 42.059 -0.244 0.000 0.893 110 L HN 0.460 nan 8.230 nan 0.000 0.433 111 Y N -0.625 119.709 120.300 0.057 0.000 2.263 111 Y HA -0.226 4.333 4.550 0.015 0.000 0.292 111 Y C 2.700 178.701 175.900 0.170 0.000 1.130 111 Y CA 1.737 59.915 58.100 0.129 0.000 1.179 111 Y CB -0.114 38.379 38.460 0.055 0.000 0.998 111 Y HN 0.379 nan 8.280 nan 0.000 0.532 112 Q N 0.985 120.875 119.800 0.151 0.000 2.045 112 Q HA -0.220 4.129 4.340 0.016 0.000 0.206 112 Q C 2.128 178.150 176.000 0.036 0.000 0.991 112 Q CA 2.248 58.108 55.803 0.096 0.000 0.851 112 Q CB -0.290 28.499 28.738 0.085 0.000 0.911 112 Q HN 0.438 nan 8.270 nan 0.000 0.418 113 R N -1.066 119.460 120.500 0.044 0.000 2.189 113 R HA -0.043 4.306 4.340 0.016 0.000 0.218 113 R C 2.192 178.509 176.300 0.028 0.000 1.074 113 R CA 0.863 56.985 56.100 0.037 0.000 0.991 113 R CB -0.425 29.901 30.300 0.043 0.000 0.883 113 R HN 0.312 nan 8.270 nan 0.000 0.457 114 F N 1.710 121.573 119.950 -0.145 0.000 2.075 114 F HA -0.189 4.349 4.527 0.018 0.000 0.297 114 F C 2.318 178.033 175.800 -0.140 0.000 1.113 114 F CA 1.643 59.486 58.000 -0.263 0.000 1.218 114 F CB -0.299 38.325 39.000 -0.626 0.000 0.984 114 F HN -0.032 nan 8.300 nan 0.000 0.472 115 A N -0.064 122.680 122.820 -0.127 0.000 1.972 115 A HA -0.192 4.137 4.320 0.016 0.000 0.219 115 A C 2.096 179.654 177.584 -0.043 0.000 1.169 115 A CA 1.827 53.808 52.037 -0.094 0.000 0.635 115 A CB -0.882 18.076 19.000 -0.070 0.000 0.810 115 A HN 0.600 nan 8.150 nan 0.000 0.446 116 E N -1.965 118.214 120.200 -0.035 0.000 2.106 116 E HA -0.188 4.171 4.350 0.016 0.000 0.192 116 E C 1.807 178.384 176.600 -0.039 0.000 0.984 116 E CA 1.431 57.823 56.400 -0.014 0.000 0.806 116 E CB -0.219 29.487 29.700 0.009 0.000 0.750 116 E HN 0.816 nan 8.360 nan 0.000 0.458 117 Y N -0.717 119.426 120.300 -0.261 0.000 2.269 117 Y HA -0.110 4.449 4.550 0.015 0.000 0.294 117 Y C 1.380 176.989 175.900 -0.485 0.000 1.120 117 Y CA 1.233 59.087 58.100 -0.409 0.000 1.159 117 Y CB -0.038 38.071 38.460 -0.585 0.000 1.024 117 Y HN 0.006 nan 8.280 nan 0.000 0.532 118 Y N -2.668 117.351 120.300 -0.469 0.000 2.476 118 Y HA -0.066 4.493 4.550 0.016 0.000 0.283 118 Y C 1.709 177.374 175.900 -0.392 0.000 1.109 118 Y CA 0.675 58.437 58.100 -0.563 0.000 1.246 118 Y CB -0.199 37.804 38.460 -0.760 0.000 1.068 118 Y HN 0.034 nan 8.280 nan 0.000 0.552 119 Y N 0.607 120.801 120.300 -0.177 0.000 2.337 119 Y HA -0.001 4.558 4.550 0.015 0.000 0.293 119 Y C -0.459 175.380 175.900 -0.101 0.000 1.123 119 Y CA -0.372 57.667 58.100 -0.102 0.000 1.201 119 Y CB -1.415 37.016 38.460 -0.049 0.000 1.011 119 Y HN 0.105 nan 8.280 nan 0.000 0.545 132 P HA -0.029 nan 4.420 nan 0.000 0.219 132 P C 1.287 178.590 177.300 0.005 0.000 1.146 132 P CA 1.094 64.214 63.100 0.033 0.000 0.808 132 P CB 0.327 32.039 31.700 0.020 0.000 0.779 133 G N 0.891 109.702 108.800 0.018 0.000 2.404 133 G HA2 -0.188 3.781 3.960 0.016 0.000 0.214 133 G HA3 -0.188 3.781 3.960 0.016 0.000 0.214 133 G C 1.717 176.615 174.900 -0.003 0.000 1.189 133 G CA 0.214 45.318 45.100 0.007 0.000 0.789 133 G HN 0.233 nan 8.290 nan 0.000 0.533 134 R N -0.068 120.449 120.500 0.028 0.000 2.235 134 R HA 0.213 4.563 4.340 0.016 0.000 0.213 134 R C 2.262 178.507 176.300 -0.091 0.000 1.059 134 R CA 0.068 56.187 56.100 0.031 0.000 0.997 134 R CB -0.336 30.023 30.300 0.098 0.000 0.884 134 R HN 0.274 nan 8.270 nan 0.000 0.462 135 L N 1.229 122.326 121.223 -0.210 0.000 2.044 135 L HA -0.116 4.233 4.340 0.016 0.000 0.205 135 L C 2.018 178.704 176.870 -0.307 0.000 1.075 135 L CA 1.731 56.207 54.840 -0.606 0.000 0.747 135 L CB -0.282 41.478 42.059 -0.499 0.000 0.903 135 L HN 0.128 nan 8.230 nan 0.000 0.435 136 R N -0.858 119.550 120.500 -0.153 0.000 2.120 136 R HA -0.142 4.208 4.340 0.016 0.000 0.234 136 R C 2.486 178.731 176.300 -0.093 0.000 1.123 136 R CA 1.362 57.406 56.100 -0.094 0.000 0.975 136 R CB -0.249 30.022 30.300 -0.050 0.000 0.866 136 R HN 0.322 nan 8.270 nan 0.000 0.446 137 S N 0.655 116.307 115.700 -0.080 0.000 2.356 137 S HA -0.146 4.333 4.470 0.016 0.000 0.223 137 S C 1.856 176.417 174.600 -0.065 0.000 1.032 137 S CA 1.225 59.399 58.200 -0.043 0.000 1.005 137 S CB -0.013 63.179 63.200 -0.014 0.000 0.867 137 S HN 0.287 nan 8.310 nan 0.000 0.449 138 M N 0.741 120.270 119.600 -0.119 0.000 2.156 138 M HA -0.046 4.443 4.480 0.016 0.000 0.264 138 M C 1.900 178.103 176.300 -0.162 0.000 1.067 138 M CA 1.616 56.852 55.300 -0.107 0.000 1.131 138 M CB -0.255 32.236 32.600 -0.183 0.000 1.368 138 M HN 0.314 nan 8.290 nan 0.000 0.416 139 E N -0.170 119.912 120.200 -0.197 0.000 2.204 139 E HA -0.260 4.099 4.350 0.016 0.000 0.195 139 E C 2.006 178.449 176.600 -0.261 0.000 0.990 139 E CA 1.122 57.422 56.400 -0.167 0.000 0.821 139 E CB -0.159 29.551 29.700 0.017 0.000 0.750 139 E HN 0.646 nan 8.360 nan 0.000 0.477 140 Q N 0.183 119.815 119.800 -0.279 0.000 2.079 140 Q HA -0.154 4.195 4.340 0.016 0.000 0.200 140 Q C 2.203 177.761 176.000 -0.736 0.000 0.974 140 Q CA 1.178 56.659 55.803 -0.536 0.000 0.840 140 Q CB -0.064 28.446 28.738 -0.380 0.000 0.898 140 Q HN 0.248 nan 8.270 nan 0.000 0.430 141 A N 0.649 123.319 122.820 -0.251 0.000 1.908 141 A HA -0.189 4.141 4.320 0.016 0.000 0.218 141 A C 2.004 179.534 177.584 -0.089 0.000 1.181 141 A CA 1.197 53.264 52.037 0.051 0.000 0.627 141 A CB -0.689 18.345 19.000 0.056 0.000 0.818 141 A HN 0.397 nan 8.150 nan 0.000 0.445 142 L N -1.153 119.819 121.223 -0.419 0.000 2.093 142 L HA -0.162 4.187 4.340 0.016 0.000 0.208 142 L C 2.620 178.995 176.870 -0.825 0.000 1.085 142 L CA 1.629 56.022 54.840 -0.745 0.000 0.755 142 L CB -0.361 40.963 42.059 -1.225 0.000 0.904 142 L HN 0.501 nan 8.230 nan 0.000 0.435 143 E N 0.396 120.157 120.200 -0.731 0.000 2.072 143 E HA -0.203 4.157 4.350 0.016 0.000 0.191 143 E C 2.015 178.382 176.600 -0.388 0.000 0.985 143 E CA 1.457 57.609 56.400 -0.414 0.000 0.801 143 E CB -0.268 29.254 29.700 -0.296 0.000 0.750 143 E HN 0.377 nan 8.360 nan 0.000 0.452 144 F N -0.083 119.659 119.950 -0.347 0.000 2.065 144 F HA -0.223 4.312 4.527 0.014 0.000 0.298 144 F C 2.250 177.344 175.800 -1.177 0.000 1.112 144 F CA 0.623 58.209 58.000 -0.690 0.000 1.212 144 F CB -0.519 38.178 39.000 -0.505 0.000 0.975 144 F HN 0.153 nan 8.300 nan 0.000 0.476 145 L N 1.096 121.988 121.223 -0.552 0.000 2.013 145 L HA -0.290 4.059 4.340 0.016 0.000 0.212 145 L C 1.957 178.647 176.870 -0.300 0.000 1.073 145 L CA 2.002 56.601 54.840 -0.401 0.000 0.753 145 L CB -1.156 40.829 42.059 -0.122 0.000 0.890 145 L HN 0.083 nan 8.230 nan 0.000 0.432 146 N N -1.582 116.975 118.700 -0.239 0.000 2.094 146 N HA -0.201 4.548 4.740 0.016 0.000 0.191 146 N C 1.663 177.124 175.510 -0.082 0.000 1.023 146 N CA 2.067 55.068 53.050 -0.082 0.000 0.857 146 N CB -0.211 38.306 38.487 0.050 0.000 1.013 146 N HN 0.448 nan 8.380 nan 0.000 0.426 147 T N -0.478 113.973 114.554 -0.172 0.000 2.777 147 T HA -0.045 4.314 4.350 0.016 0.000 0.266 147 T C 1.531 176.212 174.700 -0.030 0.000 1.040 147 T CA 1.030 63.061 62.100 -0.115 0.000 1.141 147 T CB -0.489 68.300 68.868 -0.132 0.000 0.868 147 T HN 0.269 nan 8.240 nan 0.000 0.444 148 F N 0.769 120.656 119.950 -0.105 0.000 2.161 148 F HA -0.010 4.524 4.527 0.013 0.000 0.300 148 F C 1.774 177.504 175.800 -0.117 0.000 1.089 148 F CA 0.482 58.394 58.000 -0.146 0.000 1.282 148 F CB -0.321 38.531 39.000 -0.248 0.000 1.010 148 F HN 0.090 nan 8.300 nan 0.000 0.485 149 L N -0.144 121.114 121.223 0.059 0.000 2.611 149 L HA 0.049 4.398 4.340 0.016 0.000 0.229 149 L C 0.342 177.231 176.870 0.033 0.000 1.137 149 L CA -0.160 54.689 54.840 0.015 0.000 0.901 149 L CB -0.304 41.736 42.059 -0.031 0.000 1.098 149 L HN -0.102 nan 8.230 nan 0.000 0.456 150 E N 1.067 121.289 120.200 0.037 0.000 2.292 150 E HA 0.217 4.576 4.350 0.016 0.000 0.265 150 E C 1.211 177.828 176.600 0.029 0.000 1.093 150 E CA 0.726 57.146 56.400 0.033 0.000 0.922 150 E CB 0.156 29.874 29.700 0.031 0.000 1.001 150 E HN 0.289 nan 8.360 nan 0.000 0.444 151 G N 3.889 112.704 108.800 0.025 0.000 2.155 151 G HA2 -0.251 3.719 3.960 0.016 0.000 0.257 151 G HA3 -0.251 3.719 3.960 0.016 0.000 0.257 151 G C -0.143 174.763 174.900 0.009 0.000 0.983 151 G CA 0.392 45.502 45.100 0.016 0.000 0.676 151 G HN 0.493 nan 8.290 nan 0.000 0.528 152 E N -0.691 119.514 120.200 0.009 0.000 2.248 152 E HA 0.358 4.717 4.350 0.016 0.000 0.267 152 E C 0.742 177.319 176.600 -0.037 0.000 0.877 152 E CA -0.829 55.569 56.400 -0.004 0.000 0.759 152 E CB 1.339 31.049 29.700 0.015 0.000 1.182 152 E HN 0.178 nan 8.360 nan 0.000 0.418 153 Q N 1.007 120.724 119.800 -0.139 0.000 2.137 153 Q HA -0.006 4.344 4.340 0.016 0.000 0.198 153 Q C -0.002 175.748 176.000 -0.416 0.000 0.960 153 Q CA 1.207 56.779 55.803 -0.384 0.000 0.847 153 Q CB 0.258 28.572 28.738 -0.706 0.000 0.915 153 Q HN 0.487 nan 8.270 nan 0.000 0.448 154 Y N -1.310 119.120 120.300 0.216 0.000 2.562 154 Y HA 0.122 4.666 4.550 -0.010 0.000 0.343 154 Y C 1.318 177.253 175.900 0.059 0.000 1.025 154 Y CA -0.899 57.354 58.100 0.255 0.000 1.082 154 Y CB 1.279 39.875 38.460 0.225 0.000 1.264 154 Y HN -0.255 nan 8.280 nan 0.000 0.478 155 V N -1.069 118.924 119.914 0.132 0.000 2.490 155 V HA -0.145 3.984 4.120 0.016 0.000 0.250 155 V C 1.222 177.281 176.094 -0.059 0.000 1.061 155 V CA 2.049 64.287 62.300 -0.102 0.000 1.064 155 V CB -0.903 30.798 31.823 -0.203 0.000 0.670 155 V HN 0.809 nan 8.190 nan 0.000 0.461 156 A N -0.613 122.218 122.820 0.019 0.000 2.574 156 A HA 0.670 5.000 4.320 0.016 0.000 0.283 156 A C 1.231 178.824 177.584 0.014 0.000 1.270 156 A CA 0.611 52.632 52.037 -0.027 0.000 0.945 156 A CB -0.737 18.255 19.000 -0.014 0.000 1.127 156 A HN 1.777 nan 8.150 nan 0.000 0.522 157 G N -0.829 108.010 108.800 0.066 0.000 2.645 157 G HA2 0.410 4.380 3.960 0.016 0.000 0.239 157 G HA3 0.410 4.380 3.960 0.016 0.000 0.239 157 G C 0.952 175.946 174.900 0.157 0.000 1.331 157 G CA 0.090 45.245 45.100 0.093 0.000 0.890 157 G HN 2.598 nan 8.290 nan 0.000 0.572 158 G N -2.367 106.511 108.800 0.131 0.000 2.661 158 G HA2 0.291 4.261 3.960 0.016 0.000 0.685 158 G HA3 0.291 4.261 3.960 0.016 0.000 0.685 158 G C -0.025 175.010 174.900 0.225 0.000 1.298 158 G CA 0.713 45.895 45.100 0.137 0.000 0.855 158 G HN 1.347 nan 8.290 nan 0.000 0.560 159 D N 0.465 120.971 120.400 0.176 0.000 2.360 159 D HA 0.204 4.853 4.640 0.016 0.000 0.210 159 D C 0.404 176.868 176.300 0.273 0.000 1.047 159 D CA 0.918 55.044 54.000 0.211 0.000 0.854 159 D CB 0.375 41.243 40.800 0.113 0.000 0.936 159 D HN 0.483 nan 8.370 nan 0.000 0.514 160 D N -0.056 120.409 120.400 0.108 0.000 2.581 160 D HA 0.271 4.920 4.640 0.016 0.000 0.232 160 D C -2.685 173.250 176.300 -0.609 0.000 1.143 160 D CA -1.544 52.337 54.000 -0.200 0.000 0.881 160 D CB 2.625 43.364 40.800 -0.103 0.000 1.500 160 D HN -0.243 nan 8.370 nan 0.000 0.458 161 P HA 0.048 nan 4.420 nan 0.000 0.266 161 P C -0.056 177.112 177.300 -0.220 0.000 1.195 161 P CA 0.138 62.849 63.100 -0.649 0.000 0.768 161 P CB 0.461 31.899 31.700 -0.436 0.000 0.838 162 T N -1.160 113.351 114.554 -0.071 0.000 2.938 162 T HA 0.406 4.766 4.350 0.016 0.000 0.285 162 T C 1.502 176.227 174.700 0.041 0.000 1.028 162 T CA -0.874 61.232 62.100 0.010 0.000 1.005 162 T CB 0.518 69.418 68.868 0.052 0.000 1.157 162 T HN 0.369 nan 8.240 nan 0.000 0.550 163 I N -0.795 119.805 120.570 0.051 0.000 2.530 163 I HA 0.009 4.188 4.170 0.016 0.000 0.257 163 I C 2.503 178.658 176.117 0.064 0.000 1.179 163 I CA 1.411 62.730 61.300 0.033 0.000 1.440 163 I CB -0.986 36.998 38.000 -0.027 0.000 1.087 163 I HN 0.669 nan 8.210 nan 0.000 0.440 164 A N 1.684 124.556 122.820 0.086 0.000 1.902 164 A HA -0.216 4.113 4.320 0.016 0.000 0.217 164 A C 2.058 179.744 177.584 0.170 0.000 1.181 164 A CA 2.068 54.167 52.037 0.104 0.000 0.623 164 A CB -0.744 18.306 19.000 0.082 0.000 0.818 164 A HN 0.547 nan 8.150 nan 0.000 0.443 165 D N -0.354 120.179 120.400 0.222 0.000 2.117 165 D HA -0.125 4.525 4.640 0.016 0.000 0.197 165 D C 1.773 178.300 176.300 0.379 0.000 0.987 165 D CA 1.236 55.493 54.000 0.428 0.000 0.829 165 D CB -0.126 40.921 40.800 0.413 0.000 0.961 165 D HN 0.294 nan 8.370 nan 0.000 0.460 166 L N 0.737 122.077 121.223 0.196 0.000 2.056 166 L HA -0.106 4.243 4.340 0.016 0.000 0.207 166 L C 2.560 179.518 176.870 0.146 0.000 1.078 166 L CA 1.115 56.036 54.840 0.135 0.000 0.749 166 L CB -0.918 41.177 42.059 0.060 0.000 0.901 166 L HN -0.088 nan 8.230 nan 0.000 0.433 167 S N -0.545 115.234 115.700 0.132 0.000 2.355 167 S HA -0.111 4.368 4.470 0.016 0.000 0.222 167 S C 2.047 176.746 174.600 0.166 0.000 1.031 167 S CA 1.197 59.462 58.200 0.108 0.000 0.993 167 S CB -0.228 63.013 63.200 0.068 0.000 0.859 167 S HN 0.346 nan 8.310 nan 0.000 0.453 168 I N 1.072 121.785 120.570 0.239 0.000 2.493 168 I HA -0.109 4.070 4.170 0.016 0.000 0.254 168 I C 2.173 178.584 176.117 0.490 0.000 1.160 168 I CA 0.430 61.908 61.300 0.297 0.000 1.445 168 I CB -0.248 37.862 38.000 0.182 0.000 1.086 168 I HN 0.300 nan 8.210 nan 0.000 0.433 169 L N 1.081 122.639 121.223 0.559 0.000 2.046 169 L HA -0.180 4.170 4.340 0.016 0.000 0.208 169 L C 2.636 179.681 176.870 0.291 0.000 1.077 169 L CA 2.125 57.222 54.840 0.428 0.000 0.747 169 L CB -0.874 41.316 42.059 0.218 0.000 0.896 169 L HN 0.214 nan 8.230 nan 0.000 0.432 170 A N -1.850 121.094 122.820 0.206 0.000 1.877 170 A HA -0.221 4.108 4.320 0.016 0.000 0.216 170 A C 2.274 179.938 177.584 0.133 0.000 1.186 170 A CA 2.374 54.495 52.037 0.140 0.000 0.620 170 A CB -1.148 17.901 19.000 0.081 0.000 0.822 170 A HN 0.475 nan 8.150 nan 0.000 0.443 171 T N 0.486 115.134 114.554 0.157 0.000 2.674 171 T HA -0.110 4.249 4.350 0.016 0.000 0.265 171 T C 1.786 176.599 174.700 0.189 0.000 1.039 171 T CA 1.496 63.720 62.100 0.206 0.000 1.150 171 T CB -0.288 68.740 68.868 0.266 0.000 0.864 171 T HN 0.293 nan 8.240 nan 0.000 0.427 172 I N 1.608 122.279 120.570 0.168 0.000 2.394 172 I HA -0.061 4.118 4.170 0.016 0.000 0.251 172 I C 2.883 178.945 176.117 -0.093 0.000 1.136 172 I CA 0.816 62.125 61.300 0.016 0.000 1.425 172 I CB -1.541 36.464 38.000 0.008 0.000 1.079 172 I HN 0.186 nan 8.210 nan 0.000 0.425 173 A N 0.756 123.609 122.820 0.055 0.000 1.933 173 A HA -0.186 4.144 4.320 0.016 0.000 0.218 173 A C 2.383 180.028 177.584 0.102 0.000 1.175 173 A CA 2.280 54.407 52.037 0.149 0.000 0.628 173 A CB -0.969 18.195 19.000 0.272 0.000 0.814 173 A HN 0.444 nan 8.150 nan 0.000 0.444 174 T N -1.308 113.271 114.554 0.040 0.000 2.746 174 T HA -0.172 4.187 4.350 0.016 0.000 0.267 174 T C 1.718 176.355 174.700 -0.105 0.000 1.039 174 T CA 1.642 63.693 62.100 -0.081 0.000 1.142 174 T CB -0.518 68.176 68.868 -0.289 0.000 0.866 174 T HN 0.510 nan 8.240 nan 0.000 0.444 175 Y N 1.588 121.753 120.300 -0.225 0.000 2.151 175 Y HA -0.141 4.419 4.550 0.017 0.000 0.284 175 Y C 2.742 178.723 175.900 0.136 0.000 1.166 175 Y CA 1.278 59.432 58.100 0.090 0.000 1.163 175 Y CB -0.246 38.247 38.460 0.055 0.000 0.974 175 Y HN 0.259 nan 8.280 nan 0.000 0.511 176 E N 0.095 120.420 120.200 0.208 0.000 2.051 176 E HA -0.176 4.183 4.350 0.016 0.000 0.192 176 E C 2.276 178.973 176.600 0.162 0.000 0.991 176 E CA 1.885 58.391 56.400 0.176 0.000 0.799 176 E CB -0.145 29.636 29.700 0.136 0.000 0.748 176 E HN 0.395 nan 8.360 nan 0.000 0.449 177 V N -1.309 118.686 119.914 0.135 0.000 2.667 177 V HA -0.010 4.119 4.120 0.016 0.000 0.252 177 V C 2.307 178.440 176.094 0.066 0.000 1.065 177 V CA 1.463 63.825 62.300 0.104 0.000 1.083 177 V CB -0.713 31.174 31.823 0.106 0.000 0.692 177 V HN 0.262 nan 8.190 nan 0.000 0.468 178 A N 0.971 123.815 122.820 0.039 0.000 1.908 178 A HA 0.241 4.571 4.320 0.016 0.000 0.218 178 A C 2.238 179.799 177.584 -0.037 0.000 1.181 178 A CA 2.285 54.233 52.037 -0.149 0.000 0.627 178 A CB -1.037 17.634 19.000 -0.548 0.000 0.818 178 A HN 1.822 nan 8.150 nan 0.000 0.445 179 G N -4.021 104.840 108.800 0.101 0.000 2.173 179 G HA2 -0.154 3.815 3.960 0.016 0.000 0.142 179 G HA3 -0.154 3.815 3.960 0.016 0.000 0.142 179 G C -0.064 174.966 174.900 0.216 0.000 1.019 179 G CA -0.003 45.183 45.100 0.143 0.000 0.699 179 G HN 0.587 nan 8.290 nan 0.000 0.495 180 Y N 1.955 122.392 120.300 0.229 0.000 2.359 180 Y HA 0.467 5.025 4.550 0.014 0.000 0.330 180 Y C 0.472 176.507 175.900 0.225 0.000 1.143 180 Y CA -0.210 58.067 58.100 0.296 0.000 1.318 180 Y CB 1.076 39.810 38.460 0.457 0.000 1.234 180 Y HN 0.102 nan 8.280 nan 0.000 0.522 181 D N 6.091 126.260 120.400 -0.385 0.000 2.416 181 D HA 0.031 4.681 4.640 0.016 0.000 0.240 181 D C 0.616 176.982 176.300 0.109 0.000 1.250 181 D CA 0.499 54.411 54.000 -0.147 0.000 0.967 181 D CB 0.079 40.739 40.800 -0.235 0.000 1.059 181 D HN 0.754 nan 8.370 nan 0.000 0.512 182 L N 2.989 124.392 121.223 0.300 0.000 2.291 182 L HA -0.026 4.323 4.340 0.016 0.000 0.214 182 L C 2.379 179.412 176.870 0.270 0.000 1.120 182 L CA 0.437 55.505 54.840 0.380 0.000 0.799 182 L CB -0.104 42.115 42.059 0.267 0.000 0.925 182 L HN 0.294 nan 8.230 nan 0.000 0.446 183 R N 0.085 120.681 120.500 0.160 0.000 2.241 183 R HA -0.131 4.218 4.340 0.016 0.000 0.224 183 R C 2.171 178.488 176.300 0.028 0.000 1.101 183 R CA 0.725 56.885 56.100 0.099 0.000 0.995 183 R CB -0.291 30.048 30.300 0.065 0.000 0.870 183 R HN 0.410 nan 8.270 nan 0.000 0.463 184 R N -0.234 120.252 120.500 -0.024 0.000 2.152 184 R HA -0.117 4.232 4.340 0.016 0.000 0.232 184 R C 0.135 176.153 176.300 -0.469 0.000 1.117 184 R CA 1.084 57.032 56.100 -0.252 0.000 0.981 184 R CB -0.011 30.090 30.300 -0.333 0.000 0.870 184 R HN 0.211 nan 8.270 nan 0.000 0.451 185 Y N 0.891 121.247 120.300 0.093 0.000 2.854 185 Y HA 0.111 4.669 4.550 0.013 0.000 0.330 185 Y C 0.549 176.493 175.900 0.072 0.000 1.037 185 Y CA -0.876 57.260 58.100 0.061 0.000 1.263 185 Y CB 0.948 39.432 38.460 0.040 0.000 1.120 185 Y HN -0.037 nan 8.280 nan 0.000 0.532 186 E N -0.093 120.179 120.200 0.120 0.000 2.114 186 E HA -0.266 4.093 4.350 0.016 0.000 0.199 186 E C 1.140 177.825 176.600 0.141 0.000 1.008 186 E CA 1.797 58.260 56.400 0.105 0.000 0.810 186 E CB -0.091 29.645 29.700 0.060 0.000 0.739 186 E HN 0.512 nan 8.360 nan 0.000 0.456 187 N N 0.201 118.988 118.700 0.145 0.000 2.216 187 N HA -0.055 4.694 4.740 0.016 0.000 0.183 187 N C 1.857 177.503 175.510 0.226 0.000 1.017 187 N CA 1.066 54.206 53.050 0.150 0.000 0.861 187 N CB -0.217 38.328 38.487 0.098 0.000 0.986 187 N HN 0.084 nan 8.380 nan 0.000 0.428 188 V N 1.519 121.571 119.914 0.230 0.000 2.270 188 V HA -0.214 3.916 4.120 0.016 0.000 0.245 188 V C 2.583 178.937 176.094 0.434 0.000 1.043 188 V CA 1.551 64.032 62.300 0.301 0.000 1.014 188 V CB -0.596 31.330 31.823 0.171 0.000 0.645 188 V HN 0.212 nan 8.190 nan 0.000 0.447 189 Q N 0.705 120.702 119.800 0.328 0.000 2.030 189 Q HA -0.230 4.119 4.340 0.016 0.000 0.204 189 Q C 2.352 178.527 176.000 0.291 0.000 0.986 189 Q CA 2.122 58.118 55.803 0.322 0.000 0.843 189 Q CB -0.545 28.333 28.738 0.232 0.000 0.904 189 Q HN 0.508 nan 8.270 nan 0.000 0.420 190 R N -1.024 119.616 120.500 0.232 0.000 2.097 190 R HA -0.216 4.134 4.340 0.016 0.000 0.236 190 R C 2.191 178.608 176.300 0.195 0.000 1.135 190 R CA 2.055 58.259 56.100 0.174 0.000 0.934 190 R CB -1.106 29.283 30.300 0.148 0.000 0.846 190 R HN 0.550 nan 8.270 nan 0.000 0.431 191 W N 0.579 121.939 121.300 0.099 0.000 2.338 191 W HA -0.306 4.371 4.660 0.028 0.000 0.304 191 W C 2.011 178.637 176.519 0.179 0.000 1.212 191 W CA 1.902 59.313 57.345 0.110 0.000 1.264 191 W CB -0.742 28.790 29.460 0.120 0.000 1.142 191 W HN 0.278 nan 8.180 nan 0.000 0.512 192 Y N 1.691 121.957 120.300 -0.057 0.000 2.145 192 Y HA -0.204 4.361 4.550 0.025 0.000 0.286 192 Y C 2.294 178.026 175.900 -0.280 0.000 1.145 192 Y CA 2.605 60.489 58.100 -0.360 0.000 1.148 192 Y CB -0.930 37.565 38.460 0.058 0.000 0.981 192 Y HN 0.140 nan 8.280 nan 0.000 0.507 193 E N -0.310 119.768 120.200 -0.204 0.000 2.031 193 E HA -0.227 4.132 4.350 0.016 0.000 0.193 193 E C 2.351 178.814 176.600 -0.228 0.000 0.994 193 E CA 1.539 57.793 56.400 -0.243 0.000 0.800 193 E CB -0.151 29.506 29.700 -0.072 0.000 0.752 193 E HN 0.452 nan 8.360 nan 0.000 0.447 194 R N -0.043 120.359 120.500 -0.164 0.000 2.073 194 R HA -0.041 4.308 4.340 0.016 0.000 0.229 194 R C 2.475 178.689 176.300 -0.143 0.000 1.120 194 R CA 1.605 57.636 56.100 -0.115 0.000 0.967 194 R CB -0.250 30.015 30.300 -0.058 0.000 0.862 194 R HN 0.115 nan 8.270 nan 0.000 0.436 195 T N 0.371 114.760 114.554 -0.274 0.000 2.777 195 T HA -0.090 4.269 4.350 0.016 0.000 0.266 195 T C 1.948 176.490 174.700 -0.263 0.000 1.040 195 T CA 1.521 63.460 62.100 -0.269 0.000 1.141 195 T CB -0.146 68.350 68.868 -0.620 0.000 0.868 195 T HN 0.161 nan 8.240 nan 0.000 0.444 196 S N 1.386 116.865 115.700 -0.368 0.000 2.419 196 S HA 0.001 4.480 4.470 0.016 0.000 0.233 196 S C 2.449 176.933 174.600 -0.194 0.000 1.016 196 S CA 0.834 58.850 58.200 -0.306 0.000 0.974 196 S CB -0.393 62.523 63.200 -0.474 0.000 0.786 196 S HN 0.600 nan 8.310 nan 0.000 0.492 197 A N 1.126 123.845 122.820 -0.168 0.000 2.067 197 A HA 0.111 4.441 4.320 0.016 0.000 0.217 197 A C 1.964 179.507 177.584 -0.070 0.000 1.156 197 A CA 1.016 52.990 52.037 -0.104 0.000 0.683 197 A CB -0.469 18.479 19.000 -0.086 0.000 0.808 197 A HN 0.668 nan 8.150 nan 0.000 0.455 198 I N -4.517 116.014 120.570 -0.065 0.000 4.139 198 I HA 0.283 4.463 4.170 0.016 0.000 0.320 198 I C 0.088 176.178 176.117 -0.045 0.000 1.290 198 I CA -0.176 61.103 61.300 -0.035 0.000 1.253 198 I CB 0.314 38.317 38.000 0.005 0.000 1.122 198 I HN -0.164 nan 8.210 nan 0.000 0.421 199 V N 5.222 125.098 119.914 -0.063 0.000 2.555 199 V HA 0.255 4.385 4.120 0.016 0.000 0.286 199 V C -1.910 174.153 176.094 -0.051 0.000 1.044 199 V CA -1.257 61.006 62.300 -0.061 0.000 1.026 199 V CB 0.378 32.163 31.823 -0.065 0.000 0.981 199 V HN 0.195 nan 8.190 nan 0.000 0.480 200 P HA 0.175 nan 4.420 nan 0.000 0.271 200 P C 0.772 178.048 177.300 -0.041 0.000 1.220 200 P CA 0.871 63.947 63.100 -0.041 0.000 0.768 200 P CB 0.924 32.599 31.700 -0.041 0.000 0.848 201 G N 3.044 111.822 108.800 -0.036 0.000 2.162 201 G HA2 -0.336 3.633 3.960 0.016 0.000 0.260 201 G HA3 -0.336 3.633 3.960 0.016 0.000 0.260 201 G C 1.040 175.928 174.900 -0.021 0.000 0.976 201 G CA 0.404 45.486 45.100 -0.031 0.000 0.655 201 G HN 0.714 nan 8.290 nan 0.000 0.533 202 A N 0.894 123.696 122.820 -0.031 0.000 2.015 202 A HA 0.129 4.459 4.320 0.016 0.000 0.219 202 A C 2.154 179.722 177.584 -0.026 0.000 1.163 202 A CA 2.136 54.153 52.037 -0.033 0.000 0.646 202 A CB -0.343 18.615 19.000 -0.070 0.000 0.806 202 A HN 0.773 nan 8.150 nan 0.000 0.448 203 D N 0.567 120.951 120.400 -0.027 0.000 2.144 203 D HA -0.190 4.459 4.640 0.016 0.000 0.200 203 D C 1.539 177.849 176.300 0.017 0.000 0.978 203 D CA 1.550 55.542 54.000 -0.013 0.000 0.833 203 D CB -0.568 40.222 40.800 -0.017 0.000 0.961 203 D HN 0.489 nan 8.370 nan 0.000 0.470 204 K N 0.079 120.492 120.400 0.021 0.000 2.148 204 K HA -0.128 4.201 4.320 0.016 0.000 0.204 204 K C 2.000 178.643 176.600 0.072 0.000 1.050 204 K CA 1.116 57.431 56.287 0.046 0.000 0.942 204 K CB -0.214 32.303 32.500 0.030 0.000 0.724 204 K HN 0.078 nan 8.250 nan 0.000 0.446 205 N N 1.184 119.920 118.700 0.060 0.000 2.025 205 N HA -0.174 4.575 4.740 0.016 0.000 0.194 205 N C 1.770 177.349 175.510 0.114 0.000 1.044 205 N CA 2.016 55.118 53.050 0.086 0.000 0.851 205 N CB -0.228 38.304 38.487 0.076 0.000 1.036 205 N HN 0.090 nan 8.380 nan 0.000 0.422 206 V N -1.265 118.708 119.914 0.099 0.000 2.358 206 V HA -0.116 4.013 4.120 0.016 0.000 0.246 206 V C 2.186 178.347 176.094 0.112 0.000 1.047 206 V CA 2.178 64.550 62.300 0.120 0.000 1.035 206 V CB -1.095 30.784 31.823 0.093 0.000 0.658 206 V HN 0.412 nan 8.190 nan 0.000 0.452 207 E N 1.377 121.632 120.200 0.092 0.000 2.070 207 E HA -0.178 4.182 4.350 0.016 0.000 0.197 207 E C 2.188 178.875 176.600 0.146 0.000 1.004 207 E CA 1.910 58.366 56.400 0.094 0.000 0.805 207 E CB -0.744 29.005 29.700 0.082 0.000 0.744 207 E HN 0.685 nan 8.360 nan 0.000 0.451 208 G N 0.224 109.139 108.800 0.192 0.000 2.421 208 G HA2 -0.177 3.792 3.960 0.016 0.000 0.217 208 G HA3 -0.177 3.792 3.960 0.016 0.000 0.217 208 G C 1.613 176.684 174.900 0.286 0.000 1.143 208 G CA 0.768 46.046 45.100 0.298 0.000 0.784 208 G HN 0.413 nan 8.290 nan 0.000 0.541 209 A N 0.892 123.831 122.820 0.199 0.000 1.877 209 A HA -0.002 4.327 4.320 0.016 0.000 0.216 209 A C 2.310 179.991 177.584 0.161 0.000 1.186 209 A CA 1.909 54.054 52.037 0.179 0.000 0.620 209 A CB -0.319 18.776 19.000 0.159 0.000 0.822 209 A HN 0.346 nan 8.150 nan 0.000 0.443 210 K N -0.640 119.838 120.400 0.129 0.000 2.007 210 K HA -0.027 4.302 4.320 0.016 0.000 0.206 210 K C 1.917 178.533 176.600 0.026 0.000 1.047 210 K CA 1.384 57.719 56.287 0.079 0.000 0.937 210 K CB -0.393 32.144 32.500 0.061 0.000 0.718 210 K HN 0.279 nan 8.250 nan 0.000 0.438 211 V N 0.670 120.577 119.914 -0.013 0.000 2.515 211 V HA -0.195 3.934 4.120 0.016 0.000 0.250 211 V C 1.633 177.473 176.094 -0.424 0.000 1.058 211 V CA 1.762 63.913 62.300 -0.249 0.000 1.064 211 V CB -0.371 31.245 31.823 -0.346 0.000 0.675 211 V HN 0.175 nan 8.190 nan 0.000 0.461 212 F N -0.387 119.594 119.950 0.053 0.000 2.539 212 F HA 0.463 4.998 4.527 0.014 0.000 0.277 212 F C 1.900 177.736 175.800 0.060 0.000 0.925 212 F CA 0.422 58.451 58.000 0.049 0.000 1.193 212 F CB -1.036 37.993 39.000 0.048 0.000 1.128 212 F HN 0.113 nan 8.300 nan 0.000 0.740 213 G N 0.000 108.963 108.800 0.271 0.000 5.446 213 G HA2 0.000 3.969 3.960 0.016 0.000 0.244 213 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 213 G CA 0.000 45.225 45.100 0.208 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925