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 2x9v_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XXKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.541 176.600 -0.098 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 4.350 127.094 122.820 -0.126 0.000 2.354 3 A HA 0.666 4.986 4.320 0.000 0.000 0.269 3 A C -2.171 175.278 177.584 -0.224 0.000 1.109 3 A CA -1.055 50.861 52.037 -0.201 0.000 0.800 3 A CB 0.012 18.879 19.000 -0.222 0.000 1.045 3 A HN 0.435 nan 8.150 nan 0.000 0.489 4 P HA 0.394 nan 4.420 nan 0.000 0.272 4 P C -0.528 176.675 177.300 -0.161 0.000 1.240 4 P CA 0.039 62.979 63.100 -0.267 0.000 0.791 4 P CB 1.019 32.444 31.700 -0.458 0.000 0.978 5 A N 0.402 123.238 122.820 0.026 0.000 2.401 5 A HA 0.762 5.082 4.320 0.000 0.000 0.310 5 A C -1.030 176.673 177.584 0.199 0.000 1.075 5 A CA -0.608 51.462 52.037 0.055 0.000 0.746 5 A CB 1.579 20.573 19.000 -0.010 0.000 1.277 5 A HN 0.621 nan 8.150 nan 0.000 0.425 6 A N 0.923 123.833 122.820 0.149 0.000 2.414 6 A HA 0.703 5.023 4.320 0.000 0.000 0.306 6 A C -1.067 176.571 177.584 0.090 0.000 1.054 6 A CA -0.462 51.612 52.037 0.061 0.000 0.724 6 A CB 1.436 20.338 19.000 -0.162 0.000 1.267 6 A HN 1.207 nan 8.150 nan 0.000 0.418 7 V N 2.146 122.108 119.914 0.081 0.000 2.394 7 V HA 0.486 4.606 4.120 0.000 0.000 0.282 7 V C -0.418 175.697 176.094 0.035 0.000 1.031 7 V CA -0.360 61.993 62.300 0.089 0.000 0.881 7 V CB 1.433 33.316 31.823 0.100 0.000 0.982 7 V HN 0.639 nan 8.190 nan 0.000 0.451 8 V N 4.184 124.136 119.914 0.063 0.000 2.444 8 V HA 0.430 4.550 4.120 0.000 0.000 0.294 8 V C 0.368 176.528 176.094 0.109 0.000 1.022 8 V CA -0.596 61.732 62.300 0.047 0.000 0.850 8 V CB 2.021 33.865 31.823 0.035 0.000 0.992 8 V HN 0.999 nan 8.190 nan 0.000 0.426 9 T N 0.777 115.376 114.554 0.076 0.000 2.910 9 T HA 0.535 4.885 4.350 0.000 0.000 0.293 9 T C 1.010 175.861 174.700 0.251 0.000 1.015 9 T CA 0.348 62.541 62.100 0.155 0.000 1.094 9 T CB 1.342 70.155 68.868 -0.092 0.000 0.968 9 T HN 1.973 nan 8.240 nan 0.000 0.521 10 G N 1.119 110.208 108.800 0.482 0.000 2.338 10 G HA2 -0.019 3.941 3.960 0.000 0.000 0.296 10 G HA3 -0.019 3.941 3.960 0.000 0.000 0.296 10 G C 0.653 175.642 174.900 0.148 0.000 1.040 10 G CA 0.016 45.268 45.100 0.254 0.000 1.004 10 G HN 1.547 nan 8.290 nan 0.000 0.509 11 A N -0.943 121.963 122.820 0.144 0.000 2.308 11 A HA 0.715 5.035 4.320 0.000 0.000 0.217 11 A C 2.334 179.952 177.584 0.056 0.000 1.216 11 A CA 1.257 53.349 52.037 0.091 0.000 0.864 11 A CB -0.054 19.005 19.000 0.099 0.000 0.902 11 A HN 1.716 nan 8.150 nan 0.000 0.499 12 A N -0.048 122.804 122.820 0.053 0.000 2.014 12 A HA 0.150 4.470 4.320 0.000 0.000 0.218 12 A C 1.055 178.639 177.584 -0.001 0.000 1.163 12 A CA 0.972 53.014 52.037 0.007 0.000 0.652 12 A CB 0.063 19.055 19.000 -0.012 0.000 0.808 12 A HN 0.433 nan 8.150 nan 0.000 0.449 13 K N -2.305 118.104 120.400 0.015 0.000 2.509 13 K HA 0.588 4.908 4.320 0.000 0.000 0.266 13 K C -0.103 176.502 176.600 0.008 0.000 0.987 13 K CA -1.015 55.276 56.287 0.006 0.000 0.868 13 K CB 2.116 34.622 32.500 0.010 0.000 1.421 13 K HN 0.263 nan 8.250 nan 0.000 0.444 14 R N -0.362 120.137 120.500 -0.001 0.000 3.910 14 R HA -0.307 4.033 4.340 0.000 0.000 0.415 14 R C 1.470 177.765 176.300 -0.009 0.000 0.241 14 R CA 1.471 57.566 56.100 -0.008 0.000 1.327 14 R CB -1.533 28.761 30.300 -0.010 0.000 1.012 14 R HN 0.632 nan 8.270 nan 0.000 0.557 15 I N 0.541 121.103 120.570 -0.014 0.000 2.252 15 I HA -0.180 3.990 4.170 0.000 0.000 0.245 15 I C 2.531 178.645 176.117 -0.005 0.000 1.102 15 I CA 1.853 63.143 61.300 -0.016 0.000 1.385 15 I CB -0.639 37.343 38.000 -0.029 0.000 1.064 15 I HN 0.764 nan 8.210 nan 0.000 0.414 16 G N 0.555 109.360 108.800 0.008 0.000 2.440 16 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 16 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 16 G C 1.785 176.696 174.900 0.018 0.000 1.154 16 G CA 0.736 45.849 45.100 0.021 0.000 0.767 16 G HN 0.279 nan 8.290 nan 0.000 0.552 17 R N 0.508 121.016 120.500 0.014 0.000 2.081 17 R HA 0.007 4.347 4.340 0.000 0.000 0.235 17 R C 2.881 179.182 176.300 0.002 0.000 1.131 17 R CA 1.479 57.583 56.100 0.007 0.000 0.960 17 R CB -0.394 29.905 30.300 -0.000 0.000 0.856 17 R HN 0.293 nan 8.270 nan 0.000 0.436 18 A N 0.969 123.789 122.820 -0.001 0.000 1.933 18 A HA -0.135 4.186 4.320 0.000 0.000 0.218 18 A C 2.135 179.720 177.584 0.001 0.000 1.175 18 A CA 1.340 53.377 52.037 -0.000 0.000 0.628 18 A CB -0.456 18.541 19.000 -0.004 0.000 0.814 18 A HN 0.361 nan 8.150 nan 0.000 0.444 19 I N -0.291 120.276 120.570 -0.005 0.000 2.179 19 I HA -0.286 3.884 4.170 0.000 0.000 0.242 19 I C 2.996 179.104 176.117 -0.015 0.000 1.088 19 I CA 1.102 62.393 61.300 -0.016 0.000 1.357 19 I CB -0.373 37.612 38.000 -0.025 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.383 123.203 122.820 0.000 0.000 1.908 20 A HA -0.161 4.159 4.320 0.000 0.000 0.218 20 A C 2.437 180.045 177.584 0.039 0.000 1.181 20 A CA 1.838 53.884 52.037 0.015 0.000 0.627 20 A CB -0.993 18.021 19.000 0.024 0.000 0.818 20 A HN 0.249 nan 8.150 nan 0.000 0.445 21 V N 0.275 120.205 119.914 0.027 0.000 2.295 21 V HA -0.269 3.851 4.120 0.000 0.000 0.246 21 V C 2.481 178.623 176.094 0.080 0.000 1.049 21 V CA 2.328 64.655 62.300 0.045 0.000 1.024 21 V CB -0.621 31.213 31.823 0.019 0.000 0.648 21 V HN 0.525 nan 8.190 nan 0.000 0.447 22 K N -0.358 120.070 120.400 0.048 0.000 2.097 22 K HA -0.058 4.263 4.320 0.000 0.000 0.205 22 K C 2.139 178.776 176.600 0.062 0.000 1.050 22 K CA 1.139 57.456 56.287 0.049 0.000 0.938 22 K CB -0.299 32.218 32.500 0.027 0.000 0.718 22 K HN 0.364 nan 8.250 nan 0.000 0.442 23 L N 0.359 121.599 121.223 0.029 0.000 2.046 23 L HA -0.224 4.116 4.340 0.000 0.000 0.208 23 L C 2.769 179.741 176.870 0.171 0.000 1.077 23 L CA 1.299 56.144 54.840 0.008 0.000 0.747 23 L CB -0.613 41.331 42.059 -0.193 0.000 0.896 23 L HN 0.368 nan 8.230 nan 0.000 0.432 24 H N 0.322 119.426 119.070 0.056 0.000 2.353 24 H HA -0.168 4.388 4.556 0.000 0.000 0.300 24 H C 2.154 177.512 175.328 0.050 0.000 1.090 24 H CA 1.771 57.853 56.048 0.056 0.000 1.327 24 H CB 0.243 30.020 29.762 0.024 0.000 1.383 24 H HN 0.454 nan 8.280 nan 0.000 0.508 25 Q N -0.479 119.398 119.800 0.128 0.000 2.170 25 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 25 Q C 1.996 178.006 176.000 0.017 0.000 0.976 25 Q CA 1.776 57.617 55.803 0.063 0.000 0.858 25 Q CB 0.152 28.937 28.738 0.079 0.000 0.907 25 Q HN 0.384 nan 8.270 nan 0.000 0.433 26 T N -1.210 113.379 114.554 0.059 0.000 3.072 26 T HA 0.055 4.405 4.350 0.000 0.000 0.266 26 T C 1.127 175.825 174.700 -0.005 0.000 1.127 26 T CA 0.970 63.111 62.100 0.069 0.000 1.107 26 T CB 0.196 69.167 68.868 0.172 0.000 0.910 26 T HN 0.605 nan 8.240 nan 0.000 0.513 27 G N -0.104 108.655 108.800 -0.069 0.000 2.205 27 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 27 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 27 G C -0.110 174.636 174.900 -0.257 0.000 1.004 27 G CA -0.776 44.206 45.100 -0.197 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.401 121.586 120.300 -0.192 0.000 2.336 28 Y HA 0.573 5.123 4.550 0.000 0.000 0.331 28 Y C 1.515 177.263 175.900 -0.253 0.000 1.211 28 Y CA -0.079 57.910 58.100 -0.185 0.000 1.346 28 Y CB 0.540 38.936 38.460 -0.106 0.000 1.271 28 Y HN 0.089 nan 8.280 nan 0.000 0.538 29 R N 1.325 121.695 120.500 -0.216 0.000 2.410 29 R HA 0.580 4.920 4.340 0.000 0.000 0.288 29 R C -1.292 174.814 176.300 -0.323 0.000 1.051 29 R CA -0.628 55.172 56.100 -0.500 0.000 1.021 29 R CB 0.914 30.436 30.300 -1.298 0.000 1.032 29 R HN 0.360 nan 8.270 nan 0.000 0.481 30 V N 2.780 122.629 119.914 -0.107 0.000 2.709 30 V HA 0.277 4.397 4.120 0.000 0.000 0.308 30 V C -0.381 175.918 176.094 0.342 0.000 1.062 30 V CA -0.958 61.424 62.300 0.137 0.000 0.901 30 V CB 2.216 34.117 31.823 0.130 0.000 1.003 30 V HN 0.436 nan 8.190 nan 0.000 0.425 31 V N 5.493 125.600 119.914 0.323 0.000 2.383 31 V HA 0.429 4.549 4.120 0.000 0.000 0.275 31 V C -0.029 176.183 176.094 0.196 0.000 1.036 31 V CA -0.231 62.231 62.300 0.269 0.000 0.889 31 V CB 1.301 33.261 31.823 0.228 0.000 0.985 31 V HN 0.678 nan 8.190 nan 0.000 0.459 32 I N 5.759 126.441 120.570 0.187 0.000 2.287 32 I HA 0.254 4.424 4.170 0.000 0.000 0.290 32 I C 0.484 176.742 176.117 0.235 0.000 1.069 32 I CA -0.197 61.207 61.300 0.172 0.000 1.237 32 I CB 0.161 38.233 38.000 0.121 0.000 1.418 32 I HN 0.674 nan 8.210 nan 0.000 0.481 33 H N 8.117 127.278 119.070 0.151 0.000 2.562 33 H HA 0.323 4.879 4.556 0.000 0.000 0.352 33 H C -1.500 173.957 175.328 0.216 0.000 1.125 33 H CA -0.078 56.047 56.048 0.128 0.000 1.379 33 H CB 1.183 30.974 29.762 0.049 0.000 1.464 33 H HN 0.574 nan 8.280 nan 0.000 0.563 34 Y N 1.748 121.480 120.300 -0.946 0.000 2.625 34 Y HA 0.266 4.816 4.550 0.000 0.000 0.338 34 Y C 0.102 175.696 175.900 -0.510 0.000 1.123 34 Y CA -0.943 56.794 58.100 -0.605 0.000 1.046 34 Y CB 1.158 39.487 38.460 -0.218 0.000 1.299 34 Y HN 0.709 nan 8.280 nan 0.000 0.464 35 H N 0.362 119.309 119.070 -0.206 0.000 2.329 35 H HA 0.248 4.804 4.556 0.000 0.000 0.285 35 H C 0.130 175.501 175.328 0.070 0.000 1.062 35 H CA 0.417 56.409 56.048 -0.093 0.000 1.511 35 H CB 0.593 30.376 29.762 0.035 0.000 1.471 35 H HN 0.732 nan 8.280 nan 0.000 0.613 36 N N 0.450 119.080 118.700 -0.117 0.000 2.356 36 N HA 0.020 4.761 4.740 0.000 0.000 0.178 36 N C 0.116 175.644 175.510 0.030 0.000 1.075 36 N CA 0.277 53.248 53.050 -0.132 0.000 0.889 36 N CB 0.657 39.023 38.487 -0.202 0.000 0.999 36 N HN 0.047 nan 8.380 nan 0.000 0.464 37 S N 1.100 116.857 115.700 0.095 0.000 3.812 37 S HA 0.348 4.818 4.470 0.000 0.000 0.195 37 S C 1.340 175.812 174.600 -0.213 0.000 1.460 37 S CA -0.394 57.796 58.200 -0.017 0.000 1.052 37 S CB 0.344 63.542 63.200 -0.005 0.000 1.385 37 S HN 0.312 nan 8.310 nan 0.000 0.490 38 A N 1.749 124.417 122.820 -0.254 0.000 1.877 38 A HA -0.156 4.164 4.320 0.000 0.000 0.216 38 A C 2.047 179.376 177.584 -0.425 0.000 1.186 38 A CA 1.523 53.189 52.037 -0.618 0.000 0.620 38 A CB -0.402 18.471 19.000 -0.211 0.000 0.822 38 A HN 0.639 nan 8.150 nan 0.000 0.443 39 E N -0.172 119.896 120.200 -0.221 0.000 2.051 39 E HA -0.134 4.216 4.350 0.000 0.000 0.192 39 E C 2.110 178.616 176.600 -0.157 0.000 0.991 39 E CA 1.161 57.468 56.400 -0.154 0.000 0.799 39 E CB -0.277 29.367 29.700 -0.094 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 A N 1.036 123.765 122.820 -0.150 0.000 1.930 40 A HA -0.051 4.269 4.320 0.000 0.000 0.217 40 A C 2.373 179.869 177.584 -0.148 0.000 1.175 40 A CA 1.651 53.617 52.037 -0.119 0.000 0.627 40 A CB -0.710 18.241 19.000 -0.081 0.000 0.815 40 A HN 0.424 nan 8.150 nan 0.000 0.443 41 A N -0.519 122.150 122.820 -0.252 0.000 1.877 41 A HA -0.021 4.299 4.320 0.000 0.000 0.216 41 A C 2.209 179.676 177.584 -0.194 0.000 1.186 41 A CA 1.869 53.751 52.037 -0.257 0.000 0.620 41 A CB -0.888 17.785 19.000 -0.545 0.000 0.822 41 A HN 0.397 nan 8.150 nan 0.000 0.443 42 V N 0.918 120.695 119.914 -0.228 0.000 2.453 42 V HA -0.206 3.914 4.120 0.000 0.000 0.247 42 V C 2.986 179.025 176.094 -0.091 0.000 1.048 42 V CA 2.191 64.410 62.300 -0.136 0.000 1.049 42 V CB -0.808 30.936 31.823 -0.132 0.000 0.672 42 V HN 0.825 nan 8.190 nan 0.000 0.457 43 S N 0.676 116.320 115.700 -0.094 0.000 2.368 43 S HA -0.216 4.254 4.470 0.000 0.000 0.225 43 S C 1.989 176.551 174.600 -0.062 0.000 1.030 43 S CA 1.760 59.919 58.200 -0.068 0.000 0.999 43 S CB -0.631 62.532 63.200 -0.062 0.000 0.844 43 S HN 0.412 nan 8.310 nan 0.000 0.459 44 L N 2.357 123.539 121.223 -0.068 0.000 2.017 44 L HA 0.145 4.485 4.340 0.000 0.000 0.208 44 L C 2.731 179.558 176.870 -0.073 0.000 1.073 44 L CA 1.894 56.696 54.840 -0.064 0.000 0.745 44 L CB -1.397 40.630 42.059 -0.054 0.000 0.894 44 L HN 0.355 nan 8.230 nan 0.000 0.432 45 A N -0.770 122.015 122.820 -0.058 0.000 1.908 45 A HA -0.244 4.076 4.320 0.000 0.000 0.218 45 A C 2.017 179.574 177.584 -0.045 0.000 1.181 45 A CA 1.977 53.990 52.037 -0.041 0.000 0.627 45 A CB -0.939 18.056 19.000 -0.008 0.000 0.818 45 A HN 0.560 nan 8.150 nan 0.000 0.445 46 D N -0.743 119.632 120.400 -0.042 0.000 2.117 46 D HA -0.159 4.481 4.640 0.000 0.000 0.197 46 D C 1.913 178.189 176.300 -0.040 0.000 0.987 46 D CA 1.484 55.465 54.000 -0.032 0.000 0.829 46 D CB -0.345 40.437 40.800 -0.030 0.000 0.961 46 D HN 0.742 nan 8.370 nan 0.000 0.460 47 E N 0.254 120.421 120.200 -0.055 0.000 2.051 47 E HA -0.148 4.202 4.350 0.000 0.000 0.192 47 E C 2.260 178.805 176.600 -0.091 0.000 0.991 47 E CA 0.678 57.042 56.400 -0.059 0.000 0.799 47 E CB -0.064 29.600 29.700 -0.061 0.000 0.748 47 E HN 0.226 nan 8.360 nan 0.000 0.449 48 L N 0.825 121.942 121.223 -0.176 0.000 2.056 48 L HA -0.135 4.205 4.340 0.000 0.000 0.207 48 L C 2.305 179.076 176.870 -0.164 0.000 1.078 48 L CA 0.710 55.319 54.840 -0.385 0.000 0.749 48 L CB -0.513 41.113 42.059 -0.723 0.000 0.901 48 L HN 0.160 nan 8.230 nan 0.000 0.433 49 N N 0.432 119.096 118.700 -0.061 0.000 2.309 49 N HA -0.184 4.556 4.740 0.000 0.000 0.182 49 N C 1.756 177.287 175.510 0.035 0.000 1.018 49 N CA 0.992 54.059 53.050 0.029 0.000 0.876 49 N CB -0.064 38.444 38.487 0.034 0.000 0.972 49 N HN 0.347 nan 8.380 nan 0.000 0.434 50 K N 1.181 121.588 120.400 0.012 0.000 2.097 50 K HA -0.085 4.236 4.320 0.000 0.000 0.205 50 K C 1.459 178.081 176.600 0.037 0.000 1.050 50 K CA 0.963 57.261 56.287 0.018 0.000 0.938 50 K CB 0.252 32.754 32.500 0.005 0.000 0.718 50 K HN 0.027 nan 8.250 nan 0.000 0.442 51 E N 0.547 120.780 120.200 0.055 0.000 2.047 51 E HA -0.078 4.272 4.350 0.000 0.000 0.191 51 E C 0.211 176.874 176.600 0.105 0.000 0.987 51 E CA 1.112 57.568 56.400 0.093 0.000 0.799 51 E CB 0.201 29.994 29.700 0.156 0.000 0.752 51 E HN 0.243 nan 8.360 nan 0.000 0.449 52 R N 0.835 121.423 120.500 0.147 0.000 2.518 52 R HA 0.218 4.558 4.340 0.000 0.000 0.296 52 R C -0.615 175.752 176.300 0.110 0.000 1.080 52 R CA -0.252 55.914 56.100 0.110 0.000 0.922 52 R CB 1.876 32.228 30.300 0.086 0.000 1.184 52 R HN 0.001 nan 8.270 nan 0.000 0.445 53 S N 1.834 117.578 115.700 0.074 0.000 2.558 53 S HA 0.014 4.484 4.470 0.000 0.000 0.288 53 S C 0.342 175.000 174.600 0.097 0.000 1.318 53 S CA -0.271 57.973 58.200 0.073 0.000 1.056 53 S CB 0.262 63.493 63.200 0.053 0.000 0.853 53 S HN 0.818 nan 8.310 nan 0.000 0.505 54 N N -0.210 118.559 118.700 0.116 0.000 2.754 54 N HA -0.166 4.574 4.740 0.000 0.000 0.248 54 N C 0.430 176.091 175.510 0.251 0.000 1.093 54 N CA 1.097 54.245 53.050 0.164 0.000 0.699 54 N CB -1.864 36.702 38.487 0.132 0.000 1.016 54 N HN 0.972 nan 8.380 nan 0.000 0.552 55 T N -4.678 110.012 114.554 0.226 0.000 3.040 55 T HA 0.640 4.990 4.350 0.000 0.000 0.266 55 T C 0.243 175.077 174.700 0.224 0.000 1.005 55 T CA 0.243 62.444 62.100 0.168 0.000 0.906 55 T CB 0.805 69.773 68.868 0.167 0.000 1.082 55 T HN 0.445 nan 8.240 nan 0.000 0.531 56 A N 1.336 124.336 122.820 0.301 0.000 2.427 56 A HA 0.799 5.119 4.320 0.000 0.000 0.298 56 A C -0.575 177.169 177.584 0.267 0.000 1.036 56 A CA -0.725 51.477 52.037 0.274 0.000 0.701 56 A CB 1.781 20.825 19.000 0.073 0.000 1.250 56 A HN 0.957 nan 8.150 nan 0.000 0.412 57 V N 0.315 120.396 119.914 0.279 0.000 3.102 57 V HA 0.946 5.066 4.120 0.000 0.000 0.312 57 V C -0.034 176.144 176.094 0.141 0.000 1.135 57 V CA -0.507 61.877 62.300 0.140 0.000 1.022 57 V CB 1.222 33.056 31.823 0.020 0.000 1.056 57 V HN 1.725 nan 8.190 nan 0.000 0.436 58 V N -0.581 119.410 119.914 0.127 0.000 2.850 58 V HA 0.905 5.025 4.120 0.000 0.000 0.315 58 V C -0.191 176.029 176.094 0.209 0.000 1.064 58 V CA -0.446 61.976 62.300 0.204 0.000 0.979 58 V CB 1.267 33.222 31.823 0.219 0.000 1.039 58 V HN 1.585 nan 8.190 nan 0.000 0.452 59 C N 3.898 123.333 119.300 0.225 0.000 2.607 59 C HA 0.504 4.965 4.460 0.000 0.000 0.350 59 C C -0.705 174.148 174.990 -0.229 0.000 1.101 59 C CA -0.244 58.814 59.018 0.068 0.000 1.282 59 C CB 1.214 29.016 27.740 0.102 0.000 1.825 59 C HN 1.119 nan 8.230 nan 0.000 0.460 60 Q N 3.177 122.735 119.800 -0.403 0.000 2.257 60 Q HA 0.751 5.092 4.340 0.000 0.000 0.255 60 Q C -0.633 175.230 176.000 -0.228 0.000 0.920 60 Q CA 0.146 55.496 55.803 -0.755 0.000 0.927 60 Q CB 1.819 30.198 28.738 -0.599 0.000 1.229 60 Q HN 1.079 nan 8.270 nan 0.000 0.433 61 A N 3.560 126.318 122.820 -0.103 0.000 2.577 61 A HA 0.299 4.619 4.320 0.000 0.000 0.297 61 A C -1.501 176.156 177.584 0.122 0.000 1.060 61 A CA -0.782 51.304 52.037 0.081 0.000 0.697 61 A CB 1.303 20.367 19.000 0.107 0.000 1.281 61 A HN 0.672 nan 8.150 nan 0.000 0.402 62 D N 1.417 121.807 120.400 -0.016 0.000 2.351 62 D HA 0.409 5.049 4.640 0.000 0.000 0.251 62 D C 0.410 176.612 176.300 -0.164 0.000 1.137 62 D CA 0.013 53.830 54.000 -0.305 0.000 0.879 62 D CB 0.875 41.550 40.800 -0.208 0.000 1.181 62 D HN 0.397 nan 8.370 nan 0.000 0.448 63 L N 2.703 123.814 121.223 -0.187 0.000 2.769 63 L HA 0.132 4.472 4.340 0.000 0.000 0.240 63 L C 0.732 177.560 176.870 -0.069 0.000 1.163 63 L CA -0.155 54.624 54.840 -0.102 0.000 0.962 63 L CB 0.118 42.118 42.059 -0.098 0.000 1.258 63 L HN 0.272 nan 8.230 nan 0.000 0.513 64 T N 0.683 115.188 114.554 -0.082 0.000 2.946 64 T HA -0.050 4.301 4.350 0.000 0.000 0.311 64 T C 0.434 175.127 174.700 -0.012 0.000 1.063 64 T CA 0.006 62.089 62.100 -0.028 0.000 1.139 64 T CB 0.448 69.306 68.868 -0.016 0.000 0.994 64 T HN 0.112 nan 8.240 nan 0.000 0.547 65 N N 1.742 120.444 118.700 0.003 0.000 2.492 65 N HA 0.294 5.034 4.740 0.000 0.000 0.262 65 N C -0.300 175.215 175.510 0.009 0.000 1.202 65 N CA 0.292 53.347 53.050 0.008 0.000 0.926 65 N CB 0.314 38.807 38.487 0.010 0.000 1.078 65 N HN 0.828 nan 8.380 nan 0.000 0.454 66 S N 1.653 117.360 115.700 0.010 0.000 2.656 66 S HA 0.187 4.657 4.470 0.000 0.000 0.265 66 S C 0.541 175.149 174.600 0.012 0.000 1.132 66 S CA -0.671 57.535 58.200 0.011 0.000 0.819 66 S CB 0.048 63.253 63.200 0.009 0.000 1.119 66 S HN 0.584 nan 8.310 nan 0.000 0.476 67 N N 0.767 119.474 118.700 0.011 0.000 2.364 67 N HA -0.126 4.614 4.740 0.000 0.000 0.183 67 N C 1.583 177.099 175.510 0.010 0.000 1.022 67 N CA 1.928 54.985 53.050 0.011 0.000 0.883 67 N CB -0.917 37.575 38.487 0.009 0.000 0.965 67 N HN 1.213 nan 8.380 nan 0.000 0.438 68 V N -3.038 116.881 119.914 0.008 0.000 3.647 68 V HA 0.222 4.342 4.120 0.000 0.000 0.279 68 V C 2.085 178.181 176.094 0.003 0.000 1.314 68 V CA -0.128 62.175 62.300 0.005 0.000 1.125 68 V CB -0.670 31.156 31.823 0.005 0.000 0.907 68 V HN 0.060 nan 8.190 nan 0.000 0.434 69 L N 1.586 122.812 121.223 0.004 0.000 2.042 69 L HA 0.088 4.428 4.340 0.000 0.000 0.210 69 L C -0.052 176.818 176.870 0.000 0.000 1.076 69 L CA 2.475 57.315 54.840 0.000 0.000 0.749 69 L CB -1.485 40.577 42.059 0.006 0.000 0.893 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 P HA -0.159 nan 4.420 nan 0.000 0.215 70 P C 1.550 178.843 177.300 -0.011 0.000 1.153 70 P CA 2.047 65.148 63.100 0.002 0.000 0.853 70 P CB -0.196 31.512 31.700 0.012 0.000 0.788 71 A N -0.722 122.094 122.820 -0.007 0.000 1.898 71 A HA -0.159 4.161 4.320 0.000 0.000 0.216 71 A C 2.349 179.927 177.584 -0.010 0.000 1.181 71 A CA 2.078 54.109 52.037 -0.009 0.000 0.620 71 A CB -1.531 17.466 19.000 -0.006 0.000 0.819 71 A HN 0.116 nan 8.150 nan 0.000 0.442 72 S N -0.810 114.885 115.700 -0.009 0.000 2.370 72 S HA -0.206 4.264 4.470 0.000 0.000 0.226 72 S C 1.939 176.528 174.600 -0.018 0.000 1.033 72 S CA 1.499 59.692 58.200 -0.011 0.000 1.011 72 S CB -0.680 62.512 63.200 -0.014 0.000 0.852 72 S HN 0.726 nan 8.310 nan 0.000 0.457 73 C N 1.236 120.520 119.300 -0.027 0.000 2.446 73 C HA -0.001 4.459 4.460 0.000 0.000 0.277 73 C C 2.684 177.664 174.990 -0.016 0.000 1.275 73 C CA 0.437 59.433 59.018 -0.036 0.000 1.727 73 C CB -1.143 26.571 27.740 -0.044 0.000 2.010 73 C HN 0.677 nan 8.230 nan 0.000 0.486 74 E N 1.029 121.218 120.200 -0.018 0.000 2.085 74 E HA -0.284 4.066 4.350 0.000 0.000 0.194 74 E C 2.020 178.624 176.600 0.007 0.000 0.994 74 E CA 1.621 58.013 56.400 -0.013 0.000 0.801 74 E CB -0.092 29.592 29.700 -0.027 0.000 0.743 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 E N 0.602 120.805 120.200 0.006 0.000 2.152 75 E HA -0.127 4.223 4.350 0.000 0.000 0.192 75 E C 1.839 178.460 176.600 0.035 0.000 0.983 75 E CA 0.974 57.384 56.400 0.016 0.000 0.818 75 E CB -0.224 29.481 29.700 0.009 0.000 0.758 75 E HN 0.402 nan 8.360 nan 0.000 0.467 76 I N 0.322 120.911 120.570 0.032 0.000 2.179 76 I HA -0.253 3.917 4.170 0.000 0.000 0.242 76 I C 1.884 178.054 176.117 0.088 0.000 1.088 76 I CA 0.677 62.007 61.300 0.050 0.000 1.357 76 I CB -0.277 37.728 38.000 0.008 0.000 1.051 76 I HN 0.189 nan 8.210 nan 0.000 0.409 77 I N 0.822 121.454 120.570 0.104 0.000 2.226 77 I HA -0.258 3.912 4.170 0.000 0.000 0.245 77 I C 2.191 178.461 176.117 0.255 0.000 1.100 77 I CA 1.529 62.944 61.300 0.191 0.000 1.374 77 I CB -1.676 36.443 38.000 0.197 0.000 1.057 77 I HN 0.312 nan 8.210 nan 0.000 0.413 78 N N 1.102 119.897 118.700 0.158 0.000 2.149 78 N HA -0.165 4.575 4.740 0.000 0.000 0.188 78 N C 2.087 177.679 175.510 0.137 0.000 1.019 78 N CA 1.744 54.879 53.050 0.142 0.000 0.857 78 N CB -0.394 38.119 38.487 0.044 0.000 0.997 78 N HN 0.478 nan 8.380 nan 0.000 0.426 79 S N -0.535 115.217 115.700 0.085 0.000 2.399 79 S HA -0.139 4.331 4.470 0.000 0.000 0.231 79 S C 2.445 177.035 174.600 -0.017 0.000 1.022 79 S CA 1.028 59.244 58.200 0.026 0.000 0.983 79 S CB -0.925 62.292 63.200 0.028 0.000 0.803 79 S HN 0.469 nan 8.310 nan 0.000 0.480 80 C N 0.471 119.803 119.300 0.052 0.000 2.453 80 C HA 0.152 4.612 4.460 0.000 0.000 0.277 80 C C 2.304 177.261 174.990 -0.054 0.000 1.262 80 C CA 0.585 59.617 59.018 0.023 0.000 1.718 80 C CB -1.827 25.954 27.740 0.068 0.000 2.031 80 C HN 0.631 nan 8.230 nan 0.000 0.480 81 F N 0.974 120.934 119.950 0.017 0.000 2.171 81 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 81 F C 2.625 178.402 175.800 -0.037 0.000 1.090 81 F CA 1.994 59.996 58.000 0.003 0.000 1.293 81 F CB -0.554 38.437 39.000 -0.015 0.000 1.013 81 F HN 0.212 nan 8.300 nan 0.000 0.486 82 R N 0.576 121.132 120.500 0.094 0.000 2.073 82 R HA -0.156 4.184 4.340 0.000 0.000 0.234 82 R C 2.304 178.536 176.300 -0.113 0.000 1.134 82 R CA 1.503 57.601 56.100 -0.004 0.000 0.952 82 R CB -0.516 29.770 30.300 -0.023 0.000 0.850 82 R HN 0.244 nan 8.270 nan 0.000 0.433 83 A N -0.401 122.232 122.820 -0.311 0.000 1.897 83 A HA -0.029 4.291 4.320 0.000 0.000 0.215 83 A C 1.537 178.818 177.584 -0.505 0.000 1.181 83 A CA 1.086 52.740 52.037 -0.638 0.000 0.620 83 A CB -0.196 17.994 19.000 -1.349 0.000 0.821 83 A HN 0.472 nan 8.150 nan 0.000 0.443 84 F N -2.495 117.458 119.950 0.005 0.000 2.817 84 F HA 0.380 4.907 4.527 -0.000 0.000 0.333 84 F C 1.663 177.443 175.800 -0.035 0.000 1.085 84 F CA 0.268 58.256 58.000 -0.020 0.000 1.170 84 F CB 0.789 39.765 39.000 -0.040 0.000 1.066 84 F HN 0.356 nan 8.300 nan 0.000 0.564 85 G N 2.243 111.112 108.800 0.115 0.000 2.148 85 G HA2 -0.289 3.672 3.960 0.000 0.000 0.254 85 G HA3 -0.289 3.672 3.960 0.000 0.000 0.254 85 G C 0.096 175.042 174.900 0.075 0.000 0.981 85 G CA 0.382 45.557 45.100 0.124 0.000 0.670 85 G HN 0.542 nan 8.290 nan 0.000 0.528 86 R N -2.496 117.873 120.500 -0.218 0.000 2.728 86 R HA 0.631 4.971 4.340 0.000 0.000 0.274 86 R C -1.536 174.258 176.300 -0.843 0.000 1.032 86 R CA -0.460 55.343 56.100 -0.494 0.000 0.866 86 R CB 0.735 30.948 30.300 -0.146 0.000 1.263 86 R HN 0.762 nan 8.270 nan 0.000 0.475 87 C N 1.780 120.569 119.300 -0.851 0.000 2.679 87 C HA 0.403 4.863 4.460 0.000 0.000 0.354 87 C C -0.365 174.565 174.990 -0.101 0.000 1.067 87 C CA -0.317 58.441 59.018 -0.434 0.000 1.317 87 C CB 0.442 27.876 27.740 -0.510 0.000 1.843 87 C HN 1.028 nan 8.230 nan 0.000 0.459 88 D N 2.105 122.570 120.400 0.109 0.000 2.338 88 D HA 0.213 4.853 4.640 0.000 0.000 0.208 88 D C 0.053 176.596 176.300 0.405 0.000 0.997 88 D CA 0.707 54.844 54.000 0.228 0.000 0.880 88 D CB 0.571 41.484 40.800 0.189 0.000 0.980 88 D HN 0.373 nan 8.370 nan 0.000 0.509 89 V N 1.229 121.337 119.914 0.324 0.000 2.760 89 V HA 0.420 4.540 4.120 0.000 0.000 0.309 89 V C -1.492 174.592 176.094 -0.017 0.000 1.077 89 V CA -0.992 61.356 62.300 0.080 0.000 0.910 89 V CB 2.624 34.401 31.823 -0.076 0.000 1.008 89 V HN -0.044 nan 8.190 nan 0.000 0.424 90 L N 5.999 127.046 121.223 -0.294 0.000 2.356 90 L HA 0.792 5.133 4.340 0.000 0.000 0.277 90 L C -0.907 175.828 176.870 -0.225 0.000 0.996 90 L CA -0.140 54.537 54.840 -0.272 0.000 0.822 90 L CB 1.961 43.721 42.059 -0.498 0.000 1.256 90 L HN 0.421 nan 8.230 nan 0.000 0.413 91 V N 5.052 124.884 119.914 -0.137 0.000 2.334 91 V HA 0.459 4.579 4.120 0.000 0.000 0.281 91 V C -0.238 175.808 176.094 -0.081 0.000 1.016 91 V CA -0.702 61.532 62.300 -0.109 0.000 0.832 91 V CB 1.227 32.997 31.823 -0.088 0.000 0.999 91 V HN 0.719 nan 8.190 nan 0.000 0.439 92 N N 4.006 122.655 118.700 -0.085 0.000 2.555 92 N HA 0.131 4.871 4.740 0.000 0.000 0.244 92 N C 0.664 176.151 175.510 -0.038 0.000 1.114 92 N CA 0.099 53.111 53.050 -0.065 0.000 0.963 92 N CB 0.993 39.439 38.487 -0.069 0.000 1.276 92 N HN 0.797 nan 8.380 nan 0.000 0.510 93 N N 1.337 120.028 118.700 -0.015 0.000 2.516 93 N HA 0.071 4.811 4.740 0.000 0.000 0.197 93 N C 0.221 175.751 175.510 0.034 0.000 1.064 93 N CA -0.167 52.886 53.050 0.006 0.000 0.866 93 N CB 0.294 38.789 38.487 0.012 0.000 1.255 93 N HN 0.375 nan 8.380 nan 0.000 0.447 94 A N 0.260 123.114 122.820 0.056 0.000 2.531 94 A HA 0.414 4.734 4.320 0.000 0.000 0.236 94 A C 0.004 177.637 177.584 0.081 0.000 1.062 94 A CA 0.444 52.538 52.037 0.096 0.000 0.760 94 A CB -0.083 18.995 19.000 0.130 0.000 0.995 94 A HN 0.303 nan 8.150 nan 0.000 0.501 95 S N 0.818 116.584 115.700 0.111 0.000 2.582 95 S HA 0.556 5.026 4.470 0.000 0.000 0.287 95 S C -0.524 174.183 174.600 0.178 0.000 1.146 95 S CA 0.030 58.311 58.200 0.135 0.000 0.941 95 S CB 0.620 63.904 63.200 0.141 0.000 1.115 95 S HN 2.044 nan 8.310 nan 0.000 0.458 96 A N 3.652 126.582 122.820 0.184 0.000 2.354 96 A HA 0.796 5.116 4.320 0.000 0.000 0.269 96 A C -0.687 177.037 177.584 0.233 0.000 1.109 96 A CA -0.308 51.850 52.037 0.202 0.000 0.800 96 A CB 0.106 19.198 19.000 0.153 0.000 1.045 96 A HN 1.379 nan 8.150 nan 0.000 0.489 97 F N 3.449 123.398 119.950 -0.001 0.000 2.787 97 F HA 0.573 5.100 4.527 -0.001 0.000 0.340 97 F C -1.453 174.396 175.800 0.081 0.000 1.232 97 F CA -0.524 57.411 58.000 -0.109 0.000 1.051 97 F CB 1.122 39.989 39.000 -0.223 0.000 1.330 97 F HN 0.771 nan 8.300 nan 0.000 0.522 98 Y N 3.936 124.020 120.300 -0.360 0.000 2.662 98 Y HA 0.703 5.253 4.550 0.001 0.000 0.334 98 Y C -3.272 172.095 175.900 -0.887 0.000 1.185 98 Y CA -2.976 54.830 58.100 -0.491 0.000 1.074 98 Y CB 0.389 38.711 38.460 -0.231 0.000 1.330 98 Y HN 0.240 nan 8.280 nan 0.000 0.458 99 P HA 0.275 nan 4.420 nan 0.000 0.274 99 P C -0.462 176.610 177.300 -0.380 0.000 1.231 99 P CA -0.166 62.235 63.100 -1.165 0.000 0.790 99 P CB 1.317 32.484 31.700 -0.889 0.000 0.951 100 T N -1.444 112.931 114.554 -0.299 0.000 3.209 100 T HA 0.414 4.764 4.350 0.000 0.000 0.366 100 T C -2.809 171.842 174.700 -0.082 0.000 1.293 100 T CA -2.187 59.850 62.100 -0.105 0.000 1.417 100 T CB 0.005 68.847 68.868 -0.044 0.000 1.013 100 T HN 0.093 nan 8.240 nan 0.000 0.572 101 P HA 0.260 nan 4.420 nan 0.000 0.268 101 P C 0.954 178.243 177.300 -0.018 0.000 1.205 101 P CA -0.556 62.519 63.100 -0.041 0.000 0.771 101 P CB 0.871 32.549 31.700 -0.037 0.000 0.858 102 L N 1.300 122.520 121.223 -0.004 0.000 2.156 102 L HA 0.006 4.346 4.340 0.000 0.000 0.208 102 L C 0.705 177.575 176.870 -0.001 0.000 1.095 102 L CA 0.941 55.781 54.840 0.000 0.000 0.770 102 L CB -0.069 41.994 42.059 0.007 0.000 0.914 102 L HN 0.158 nan 8.230 nan 0.000 0.439 103 V N 0.252 120.166 119.914 -0.001 0.000 2.555 103 V HA 0.302 4.422 4.120 0.000 0.000 0.302 103 V C -0.319 175.772 176.094 -0.004 0.000 1.038 103 V CA -0.906 61.393 62.300 -0.001 0.000 0.887 103 V CB 1.781 33.605 31.823 0.002 0.000 0.991 103 V HN 0.125 nan 8.190 nan 0.000 0.434 115 T N -1.763 112.789 114.554 -0.003 0.000 2.860 115 T HA 0.081 4.431 4.350 0.000 0.000 0.299 115 T C 1.226 175.937 174.700 0.018 0.000 1.045 115 T CA -0.562 61.540 62.100 0.004 0.000 1.071 115 T CB 1.371 70.243 68.868 0.006 0.000 0.985 115 T HN 0.348 nan 8.240 nan 0.000 0.537 116 V N 1.038 120.962 119.914 0.016 0.000 2.407 116 V HA -0.122 3.998 4.120 0.000 0.000 0.248 116 V C 2.578 178.690 176.094 0.030 0.000 1.055 116 V CA 1.928 64.243 62.300 0.025 0.000 1.049 116 V CB -0.821 31.010 31.823 0.014 0.000 0.662 116 V HN 0.911 nan 8.190 nan 0.000 0.455 117 E N -0.276 119.937 120.200 0.022 0.000 2.150 117 E HA -0.145 4.205 4.350 0.000 0.000 0.193 117 E C 2.231 178.851 176.600 0.033 0.000 0.985 117 E CA 1.702 58.115 56.400 0.022 0.000 0.814 117 E CB -0.441 29.268 29.700 0.014 0.000 0.752 117 E HN 0.649 nan 8.360 nan 0.000 0.466 118 T N 1.488 116.065 114.554 0.039 0.000 2.777 118 T HA -0.133 4.218 4.350 0.000 0.000 0.266 118 T C 1.899 176.656 174.700 0.094 0.000 1.040 118 T CA 1.065 63.197 62.100 0.055 0.000 1.141 118 T CB -0.064 68.830 68.868 0.045 0.000 0.868 118 T HN 0.232 nan 8.240 nan 0.000 0.444 119 Q N 0.359 120.227 119.800 0.114 0.000 2.084 119 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 119 Q C 2.553 178.610 176.000 0.095 0.000 0.978 119 Q CA 1.099 57.013 55.803 0.186 0.000 0.844 119 Q CB -0.456 28.404 28.738 0.204 0.000 0.898 119 Q HN 0.330 nan 8.270 nan 0.000 0.426 120 V N 1.229 121.176 119.914 0.055 0.000 2.255 120 V HA -0.332 3.788 4.120 0.000 0.000 0.247 120 V C 2.329 178.438 176.094 0.026 0.000 1.051 120 V CA 1.995 64.310 62.300 0.025 0.000 1.018 120 V CB -1.081 30.751 31.823 0.015 0.000 0.641 120 V HN 0.441 nan 8.190 nan 0.000 0.445 121 A N -0.609 122.232 122.820 0.036 0.000 1.908 121 A HA -0.262 4.058 4.320 0.000 0.000 0.218 121 A C 2.183 179.790 177.584 0.038 0.000 1.181 121 A CA 2.095 54.150 52.037 0.031 0.000 0.627 121 A CB -0.458 18.562 19.000 0.032 0.000 0.818 121 A HN 0.663 nan 8.150 nan 0.000 0.445 122 E N -0.426 119.815 120.200 0.069 0.000 2.028 122 E HA -0.067 4.283 4.350 0.000 0.000 0.190 122 E C 2.039 178.667 176.600 0.047 0.000 0.984 122 E CA 1.082 57.534 56.400 0.087 0.000 0.800 122 E CB -0.240 29.575 29.700 0.192 0.000 0.758 122 E HN 0.599 nan 8.360 nan 0.000 0.448 123 L N 0.788 122.014 121.223 0.004 0.000 2.072 123 L HA -0.132 4.208 4.340 0.000 0.000 0.205 123 L C 2.320 179.185 176.870 -0.007 0.000 1.079 123 L CA 0.494 55.312 54.840 -0.037 0.000 0.752 123 L CB -0.190 41.801 42.059 -0.115 0.000 0.906 123 L HN 0.186 nan 8.230 nan 0.000 0.436 124 I N -0.151 120.413 120.570 -0.009 0.000 2.406 124 I HA -0.065 4.105 4.170 0.000 0.000 0.249 124 I C 2.609 178.722 176.117 -0.006 0.000 1.122 124 I CA 1.305 62.596 61.300 -0.016 0.000 1.431 124 I CB -1.948 36.041 38.000 -0.020 0.000 1.087 124 I HN 0.189 nan 8.210 nan 0.000 0.424 125 G N 1.513 110.316 108.800 0.004 0.000 2.453 125 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 125 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 125 G C 1.752 176.655 174.900 0.006 0.000 1.201 125 G CA 1.929 47.033 45.100 0.007 0.000 0.784 125 G HN 0.455 nan 8.290 nan 0.000 0.545 126 T N -0.893 113.669 114.554 0.012 0.000 2.777 126 T HA -0.084 4.266 4.350 0.000 0.000 0.266 126 T C 2.042 176.751 174.700 0.015 0.000 1.040 126 T CA 1.446 63.555 62.100 0.016 0.000 1.141 126 T CB -0.284 68.613 68.868 0.049 0.000 0.868 126 T HN 0.214 nan 8.240 nan 0.000 0.444 127 N N 1.206 119.915 118.700 0.014 0.000 2.416 127 N HA 0.275 5.015 4.740 0.000 0.000 0.177 127 N C 1.625 177.122 175.510 -0.022 0.000 1.036 127 N CA 1.071 54.117 53.050 -0.008 0.000 0.901 127 N CB 0.230 38.691 38.487 -0.043 0.000 0.976 127 N HN 0.666 nan 8.380 nan 0.000 0.444 128 A N -0.025 122.789 122.820 -0.011 0.000 1.773 128 A HA 0.207 4.527 4.320 0.000 0.000 0.210 128 A C 1.654 179.261 177.584 0.039 0.000 1.775 128 A CA -0.131 51.905 52.037 -0.002 0.000 1.157 128 A CB 0.093 19.075 19.000 -0.029 0.000 1.119 128 A HN -0.048 nan 8.150 nan 0.000 0.501 129 I N 1.261 121.851 120.570 0.033 0.000 2.286 129 I HA -0.109 4.061 4.170 0.000 0.000 0.245 129 I C 2.873 179.072 176.117 0.136 0.000 1.104 129 I CA 1.709 63.062 61.300 0.087 0.000 1.397 129 I CB -1.693 36.336 38.000 0.048 0.000 1.072 129 I HN 0.347 nan 8.210 nan 0.000 0.417 130 A N 1.708 124.561 122.820 0.056 0.000 1.877 130 A HA -0.109 4.211 4.320 0.000 0.000 0.216 130 A C 0.261 177.853 177.584 0.012 0.000 1.186 130 A CA 1.616 53.663 52.037 0.017 0.000 0.620 130 A CB -2.009 16.970 19.000 -0.035 0.000 0.822 130 A HN 0.265 nan 8.150 nan 0.000 0.443 131 P HA -0.193 nan 4.420 nan 0.000 0.216 131 P C 1.486 178.813 177.300 0.044 0.000 1.153 131 P CA 1.311 64.415 63.100 0.007 0.000 0.858 131 P CB -0.169 31.536 31.700 0.007 0.000 0.789 132 F N 0.085 120.010 119.950 -0.041 0.000 2.102 132 F HA -0.158 4.370 4.527 0.002 0.000 0.298 132 F C 1.887 177.674 175.800 -0.022 0.000 1.105 132 F CA 1.508 59.490 58.000 -0.030 0.000 1.239 132 F CB -0.969 38.016 39.000 -0.025 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.094 121.040 121.223 -0.148 0.000 2.093 133 L HA -0.195 4.145 4.340 0.000 0.000 0.208 133 L C 2.486 179.244 176.870 -0.187 0.000 1.085 133 L CA 1.028 55.720 54.840 -0.247 0.000 0.755 133 L CB -0.777 41.257 42.059 -0.042 0.000 0.904 133 L HN 0.231 nan 8.230 nan 0.000 0.435 134 L N -0.845 120.314 121.223 -0.106 0.000 2.046 134 L HA -0.194 4.146 4.340 0.000 0.000 0.208 134 L C 2.633 179.475 176.870 -0.046 0.000 1.077 134 L CA 1.413 56.216 54.840 -0.062 0.000 0.747 134 L CB -0.850 41.172 42.059 -0.062 0.000 0.896 134 L HN 0.243 nan 8.230 nan 0.000 0.432 135 T N -0.358 114.131 114.554 -0.107 0.000 2.708 135 T HA -0.288 4.062 4.350 0.000 0.000 0.266 135 T C 1.839 176.489 174.700 -0.084 0.000 1.037 135 T CA 1.769 63.813 62.100 -0.093 0.000 1.146 135 T CB -0.215 68.587 68.868 -0.110 0.000 0.865 135 T HN 0.289 nan 8.240 nan 0.000 0.435 136 M N 1.020 120.468 119.600 -0.253 0.000 2.065 136 M HA -0.168 4.312 4.480 0.000 0.000 0.259 136 M C 2.352 178.575 176.300 -0.128 0.000 1.069 136 M CA 1.755 56.901 55.300 -0.256 0.000 1.110 136 M CB -0.234 32.103 32.600 -0.439 0.000 1.328 136 M HN 0.119 nan 8.290 nan 0.000 0.405 137 S N 0.170 115.816 115.700 -0.090 0.000 2.368 137 S HA -0.153 4.317 4.470 0.000 0.000 0.225 137 S C 1.520 176.138 174.600 0.031 0.000 1.030 137 S CA 1.528 59.705 58.200 -0.039 0.000 0.999 137 S CB -0.653 62.536 63.200 -0.019 0.000 0.844 137 S HN 0.623 nan 8.310 nan 0.000 0.459 138 F N 2.499 122.421 119.950 -0.047 0.000 2.095 138 F HA -0.184 4.343 4.527 0.000 0.000 0.298 138 F C 2.325 178.114 175.800 -0.020 0.000 1.104 138 F CA 1.351 59.358 58.000 0.013 0.000 1.232 138 F CB -0.614 38.382 39.000 -0.006 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.385 122.498 122.820 0.105 0.000 1.898 139 A HA -0.221 4.099 4.320 0.000 0.000 0.216 139 A C 2.061 179.513 177.584 -0.219 0.000 1.181 139 A CA 1.590 53.576 52.037 -0.085 0.000 0.620 139 A CB -1.000 17.931 19.000 -0.115 0.000 0.819 139 A HN 0.527 nan 8.150 nan 0.000 0.442 140 Q N -0.272 119.421 119.800 -0.179 0.000 2.181 140 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 140 Q C 1.864 177.743 176.000 -0.202 0.000 0.980 140 Q CA 1.450 57.143 55.803 -0.183 0.000 0.862 140 Q CB -0.136 28.514 28.738 -0.146 0.000 0.905 140 Q HN 0.452 nan 8.270 nan 0.000 0.429 141 R N 0.087 120.446 120.500 -0.235 0.000 2.299 141 R HA 0.086 4.426 4.340 0.000 0.000 0.197 141 R C 0.322 176.448 176.300 -0.290 0.000 0.971 141 R CA 0.197 56.080 56.100 -0.363 0.000 1.030 141 R CB 0.020 29.993 30.300 -0.545 0.000 0.932 141 R HN 0.374 nan 8.270 nan 0.000 0.477 153 N N 2.245 120.973 118.700 0.046 0.000 2.762 153 N HA 0.387 5.127 4.740 0.000 0.000 0.252 153 N C -1.305 174.264 175.510 0.099 0.000 1.269 153 N CA -0.445 52.640 53.050 0.059 0.000 0.799 153 N CB 0.275 38.787 38.487 0.042 0.000 1.173 153 N HN 0.736 nan 8.380 nan 0.000 0.516 154 L N 1.547 122.843 121.223 0.122 0.000 2.305 154 L HA 0.556 4.896 4.340 0.000 0.000 0.281 154 L C 0.478 177.449 176.870 0.168 0.000 1.085 154 L CA -0.384 54.582 54.840 0.209 0.000 0.813 154 L CB 1.058 43.262 42.059 0.242 0.000 1.157 154 L HN 0.546 nan 8.230 nan 0.000 0.436 155 S N 3.327 119.107 115.700 0.133 0.000 2.588 155 S HA 0.718 5.188 4.470 0.000 0.000 0.269 155 S C -1.069 173.406 174.600 -0.209 0.000 1.157 155 S CA -0.912 57.276 58.200 -0.020 0.000 0.824 155 S CB 1.630 64.808 63.200 -0.036 0.000 1.126 155 S HN 0.408 nan 8.310 nan 0.000 0.464 156 I N 1.371 121.794 120.570 -0.244 0.000 2.509 156 I HA 0.619 4.790 4.170 0.000 0.000 0.293 156 I C -1.162 174.846 176.117 -0.182 0.000 1.020 156 I CA -1.161 59.951 61.300 -0.313 0.000 1.088 156 I CB 2.212 40.000 38.000 -0.354 0.000 1.267 156 I HN 0.512 nan 8.210 nan 0.000 0.430 157 V N 5.019 124.834 119.914 -0.164 0.000 2.444 157 V HA 0.389 4.509 4.120 0.000 0.000 0.294 157 V C -0.489 175.546 176.094 -0.098 0.000 1.022 157 V CA -0.798 61.436 62.300 -0.110 0.000 0.850 157 V CB 1.691 33.458 31.823 -0.094 0.000 0.992 157 V HN 0.621 nan 8.190 nan 0.000 0.426 158 N N 4.372 123.025 118.700 -0.077 0.000 2.419 158 N HA 0.420 5.160 4.740 0.000 0.000 0.277 158 N C -0.780 174.699 175.510 -0.052 0.000 1.006 158 N CA -0.577 52.434 53.050 -0.064 0.000 0.923 158 N CB 2.078 40.531 38.487 -0.058 0.000 1.140 158 N HN 0.425 nan 8.380 nan 0.000 0.488 159 L N 2.680 123.876 121.223 -0.045 0.000 2.342 159 L HA 0.223 4.563 4.340 0.000 0.000 0.285 159 L C 0.721 177.566 176.870 -0.042 0.000 1.095 159 L CA -0.027 54.790 54.840 -0.039 0.000 0.843 159 L CB -0.379 41.662 42.059 -0.030 0.000 1.201 159 L HN 0.551 nan 8.230 nan 0.000 0.445 160 C N 2.525 121.796 119.300 -0.050 0.000 1.860 160 C HA 0.519 4.979 4.460 0.000 0.000 0.305 160 C C 0.479 175.434 174.990 -0.059 0.000 2.992 160 C CA -0.428 58.551 59.018 -0.066 0.000 1.874 160 C CB 1.443 29.140 27.740 -0.072 0.000 2.420 160 C HN 0.781 nan 8.230 nan 0.000 0.313 161 D N -1.351 119.007 120.400 -0.071 0.000 2.738 161 D HA 0.354 4.995 4.640 0.000 0.000 0.218 161 D C 0.119 176.385 176.300 -0.056 0.000 1.345 161 D CA -0.101 53.869 54.000 -0.050 0.000 0.943 161 D CB 1.460 42.257 40.800 -0.005 0.000 1.514 161 D HN 0.526 nan 8.370 nan 0.000 0.585 162 A N 3.805 126.598 122.820 -0.044 0.000 2.125 162 A HA -0.087 4.233 4.320 0.000 0.000 0.219 162 A C 1.489 179.067 177.584 -0.010 0.000 1.156 162 A CA 0.936 52.956 52.037 -0.029 0.000 0.671 162 A CB -0.168 18.821 19.000 -0.019 0.000 0.794 162 A HN 0.551 nan 8.150 nan 0.000 0.459 163 M N 0.445 120.045 119.600 0.000 0.000 2.549 163 M HA 0.078 4.558 4.480 0.000 0.000 0.273 163 M C 1.605 177.937 176.300 0.054 0.000 1.213 163 M CA 0.177 55.502 55.300 0.042 0.000 0.976 163 M CB -0.516 32.120 32.600 0.060 0.000 1.457 163 M HN 0.367 nan 8.290 nan 0.000 0.485 164 V N -1.627 118.283 119.914 -0.008 0.000 2.568 164 V HA -0.169 3.951 4.120 0.000 0.000 0.253 164 V C 1.214 177.383 176.094 0.126 0.000 1.072 164 V CA 1.775 64.052 62.300 -0.038 0.000 1.084 164 V CB -0.649 30.941 31.823 -0.387 0.000 0.676 164 V HN 0.285 nan 8.190 nan 0.000 0.469 165 D N -0.154 120.304 120.400 0.096 0.000 2.339 165 D HA 0.123 4.763 4.640 0.000 0.000 0.217 165 D C 0.758 177.130 176.300 0.120 0.000 1.050 165 D CA 0.428 54.514 54.000 0.143 0.000 0.856 165 D CB 0.378 41.239 40.800 0.102 0.000 0.922 165 D HN 0.624 nan 8.370 nan 0.000 0.518 166 Q N 0.958 120.828 119.800 0.117 0.000 3.048 166 Q HA 0.214 4.554 4.340 0.000 0.000 0.337 166 Q C -2.489 173.597 176.000 0.143 0.000 0.845 166 Q CA -1.232 54.642 55.803 0.118 0.000 0.942 166 Q CB 2.283 31.085 28.738 0.107 0.000 1.454 166 Q HN 0.074 nan 8.270 nan 0.000 0.392 167 P HA 0.134 nan 4.420 nan 0.000 0.276 167 P C -0.219 177.185 177.300 0.174 0.000 1.252 167 P CA -0.452 62.754 63.100 0.177 0.000 0.802 167 P CB 0.991 32.817 31.700 0.209 0.000 1.035 168 C N 1.899 121.274 119.300 0.124 0.000 2.642 168 C HA 0.109 4.569 4.460 0.000 0.000 0.420 168 C C 1.268 176.416 174.990 0.263 0.000 1.349 168 C CA -0.191 58.886 59.018 0.099 0.000 1.821 168 C CB -1.341 26.172 27.740 -0.377 0.000 2.637 168 C HN 0.590 nan 8.230 nan 0.000 0.605 169 M N 4.105 123.867 119.600 0.270 0.000 2.260 169 M HA 0.367 4.847 4.480 0.000 0.000 0.348 169 M C 0.941 177.447 176.300 0.344 0.000 1.342 169 M CA 1.263 56.716 55.300 0.254 0.000 1.040 169 M CB -0.435 32.275 32.600 0.182 0.000 1.810 169 M HN 1.216 nan 8.290 nan 0.000 0.453 170 A N 4.093 127.049 122.820 0.226 0.000 2.945 170 A HA -0.208 4.112 4.320 0.000 0.000 0.251 170 A C 0.114 177.706 177.584 0.012 0.000 1.355 170 A CA 1.167 53.264 52.037 0.101 0.000 0.905 170 A CB -2.744 16.269 19.000 0.022 0.000 1.104 170 A HN 0.790 nan 8.150 nan 0.000 0.733 171 F N 1.037 121.015 119.950 0.047 0.000 2.963 171 F HA 0.255 4.781 4.527 -0.001 0.000 0.321 171 F C 1.840 177.705 175.800 0.109 0.000 1.234 171 F CA 0.512 58.547 58.000 0.057 0.000 1.296 171 F CB 0.167 39.215 39.000 0.080 0.000 0.981 171 F HN 0.406 nan 8.300 nan 0.000 0.507 172 S N -0.506 115.289 115.700 0.159 0.000 2.359 172 S HA -0.215 4.255 4.470 0.000 0.000 0.224 172 S C 1.998 176.654 174.600 0.093 0.000 1.035 172 S CA 1.154 59.423 58.200 0.115 0.000 1.018 172 S CB -0.570 62.664 63.200 0.057 0.000 0.876 172 S HN 0.493 nan 8.310 nan 0.000 0.448 173 L N -0.243 121.016 121.223 0.060 0.000 2.056 173 L HA -0.053 4.287 4.340 0.000 0.000 0.207 173 L C 2.672 179.572 176.870 0.050 0.000 1.078 173 L CA 1.853 56.710 54.840 0.029 0.000 0.749 173 L CB -0.688 41.368 42.059 -0.005 0.000 0.901 173 L HN 0.364 nan 8.230 nan 0.000 0.433 174 Y N 0.952 121.259 120.300 0.012 0.000 2.081 174 Y HA -0.360 4.191 4.550 0.001 0.000 0.280 174 Y C 2.492 178.470 175.900 0.129 0.000 1.163 174 Y CA 2.235 60.384 58.100 0.082 0.000 1.135 174 Y CB -0.519 38.074 38.460 0.222 0.000 0.970 174 Y HN 0.225 nan 8.280 nan 0.000 0.498 175 N N -0.362 118.369 118.700 0.053 0.000 2.166 175 N HA -0.208 4.532 4.740 0.000 0.000 0.186 175 N C 1.857 177.388 175.510 0.035 0.000 1.019 175 N CA 1.500 54.561 53.050 0.018 0.000 0.856 175 N CB -0.170 38.444 38.487 0.211 0.000 0.993 175 N HN 0.463 nan 8.380 nan 0.000 0.426 176 M N 0.202 119.809 119.600 0.011 0.000 2.108 176 M HA -0.102 4.378 4.480 0.000 0.000 0.261 176 M C 2.339 178.623 176.300 -0.026 0.000 1.066 176 M CA 1.807 57.103 55.300 -0.007 0.000 1.107 176 M CB -0.522 32.065 32.600 -0.022 0.000 1.356 176 M HN 0.224 nan 8.290 nan 0.000 0.406 177 G N 0.309 109.054 108.800 -0.091 0.000 2.418 177 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 177 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 177 G C 1.675 176.486 174.900 -0.148 0.000 1.158 177 G CA 0.750 45.782 45.100 -0.113 0.000 0.771 177 G HN 0.234 nan 8.290 nan 0.000 0.545 178 K N 0.194 120.431 120.400 -0.272 0.000 2.097 178 K HA -0.023 4.297 4.320 0.000 0.000 0.205 178 K C 2.081 178.586 176.600 -0.158 0.000 1.050 178 K CA 0.736 56.868 56.287 -0.258 0.000 0.938 178 K CB -0.639 31.621 32.500 -0.400 0.000 0.718 178 K HN 0.439 nan 8.250 nan 0.000 0.442 179 H N 0.499 119.493 119.070 -0.127 0.000 2.319 179 H HA -0.071 4.486 4.556 0.002 0.000 0.299 179 H C 1.947 177.235 175.328 -0.067 0.000 1.092 179 H CA 1.590 57.592 56.048 -0.076 0.000 1.302 179 H CB 0.099 29.826 29.762 -0.058 0.000 1.373 179 H HN 0.202 nan 8.280 nan 0.000 0.497 180 A N 1.067 123.915 122.820 0.047 0.000 1.940 180 A HA -0.161 4.159 4.320 0.000 0.000 0.219 180 A C 2.478 180.050 177.584 -0.019 0.000 1.176 180 A CA 1.327 53.362 52.037 -0.003 0.000 0.631 180 A CB -0.720 18.262 19.000 -0.030 0.000 0.814 180 A HN 0.289 nan 8.150 nan 0.000 0.446 181 L N -0.185 121.015 121.223 -0.039 0.000 2.093 181 L HA -0.085 4.255 4.340 0.000 0.000 0.208 181 L C 2.376 179.222 176.870 -0.040 0.000 1.085 181 L CA 1.617 56.432 54.840 -0.040 0.000 0.755 181 L CB -0.424 41.598 42.059 -0.061 0.000 0.904 181 L HN 0.162 nan 8.230 nan 0.000 0.435 182 V N -0.121 119.759 119.914 -0.057 0.000 2.295 182 V HA -0.235 3.886 4.120 0.000 0.000 0.246 182 V C 2.597 178.679 176.094 -0.019 0.000 1.049 182 V CA 1.846 64.115 62.300 -0.051 0.000 1.024 182 V CB -1.631 30.144 31.823 -0.080 0.000 0.648 182 V HN 0.612 nan 8.190 nan 0.000 0.447 183 G N -0.200 108.597 108.800 -0.005 0.000 2.418 183 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 183 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 183 G C 1.587 176.492 174.900 0.008 0.000 1.158 183 G CA 1.130 46.232 45.100 0.004 0.000 0.771 183 G HN 0.449 nan 8.290 nan 0.000 0.545 184 L N 1.078 122.308 121.223 0.011 0.000 2.046 184 L HA -0.027 4.313 4.340 0.000 0.000 0.208 184 L C 2.882 179.767 176.870 0.026 0.000 1.077 184 L CA 2.657 57.521 54.840 0.040 0.000 0.747 184 L CB -1.042 41.054 42.059 0.061 0.000 0.896 184 L HN 0.189 nan 8.230 nan 0.000 0.432 185 T N -0.549 114.006 114.554 0.001 0.000 2.684 185 T HA -0.253 4.097 4.350 0.000 0.000 0.267 185 T C 1.811 176.509 174.700 -0.004 0.000 1.036 185 T CA 2.037 64.130 62.100 -0.012 0.000 1.148 185 T CB -0.250 68.602 68.868 -0.026 0.000 0.863 185 T HN 0.513 nan 8.240 nan 0.000 0.436 186 Q N 0.537 120.337 119.800 -0.000 0.000 2.046 186 Q HA -0.030 4.311 4.340 0.000 0.000 0.200 186 Q C 2.826 178.834 176.000 0.013 0.000 0.975 186 Q CA 1.428 57.232 55.803 0.003 0.000 0.836 186 Q CB -0.209 28.531 28.738 0.004 0.000 0.896 186 Q HN 0.362 nan 8.270 nan 0.000 0.428 187 S N 0.673 116.387 115.700 0.023 0.000 2.368 187 S HA -0.148 4.322 4.470 0.000 0.000 0.225 187 S C 2.024 176.653 174.600 0.048 0.000 1.030 187 S CA 1.088 59.310 58.200 0.037 0.000 0.999 187 S CB -0.248 62.980 63.200 0.047 0.000 0.844 187 S HN 0.489 nan 8.310 nan 0.000 0.459 188 A N 1.331 124.179 122.820 0.047 0.000 1.929 188 A HA 0.269 4.589 4.320 0.000 0.000 0.216 188 A C 2.322 179.927 177.584 0.035 0.000 1.176 188 A CA 1.430 53.494 52.037 0.046 0.000 0.628 188 A CB -0.971 18.048 19.000 0.032 0.000 0.816 188 A HN 0.485 nan 8.150 nan 0.000 0.444 189 A N -0.113 122.716 122.820 0.016 0.000 1.883 189 A HA -0.109 4.212 4.320 0.000 0.000 0.217 189 A C 2.148 179.742 177.584 0.016 0.000 1.186 189 A CA 1.837 53.878 52.037 0.006 0.000 0.624 189 A CB -0.702 18.290 19.000 -0.012 0.000 0.822 189 A HN 0.712 nan 8.150 nan 0.000 0.444 190 L N -0.178 121.057 121.223 0.019 0.000 2.017 190 L HA -0.152 4.188 4.340 0.000 0.000 0.208 190 L C 2.317 179.213 176.870 0.044 0.000 1.073 190 L CA 2.792 57.644 54.840 0.020 0.000 0.745 190 L CB -0.509 41.563 42.059 0.020 0.000 0.894 190 L HN 0.603 nan 8.230 nan 0.000 0.432 191 E N -1.018 119.222 120.200 0.067 0.000 2.158 191 E HA -0.110 4.240 4.350 0.000 0.000 0.191 191 E C 1.972 178.683 176.600 0.185 0.000 0.982 191 E CA 0.670 57.134 56.400 0.107 0.000 0.823 191 E CB -0.016 29.744 29.700 0.101 0.000 0.766 191 E HN 0.591 nan 8.360 nan 0.000 0.468 192 L N -0.020 121.303 121.223 0.166 0.000 2.567 192 L HA 0.238 4.578 4.340 0.000 0.000 0.225 192 L C 2.320 179.331 176.870 0.236 0.000 1.119 192 L CA 0.265 55.261 54.840 0.261 0.000 0.871 192 L CB 0.011 42.157 42.059 0.144 0.000 1.036 192 L HN 0.134 nan 8.230 nan 0.000 0.459 193 A N 1.495 124.383 122.820 0.114 0.000 1.917 193 A HA -0.130 4.190 4.320 0.000 0.000 0.219 193 A C -0.076 177.522 177.584 0.024 0.000 1.182 193 A CA 1.617 53.682 52.037 0.047 0.000 0.633 193 A CB -1.628 17.368 19.000 -0.007 0.000 0.819 193 A HN 0.276 nan 8.150 nan 0.000 0.448 194 P HA -0.111 nan 4.420 nan 0.000 0.222 194 P C 0.348 177.503 177.300 -0.243 0.000 1.147 194 P CA 0.931 63.925 63.100 -0.177 0.000 0.790 194 P CB -0.180 31.334 31.700 -0.311 0.000 0.780 195 Y N -1.633 118.676 120.300 0.016 0.000 2.490 195 Y HA 0.322 4.872 4.550 -0.000 0.000 0.281 195 Y C 1.893 177.810 175.900 0.028 0.000 1.174 195 Y CA 0.440 58.553 58.100 0.021 0.000 1.295 195 Y CB -0.594 37.883 38.460 0.028 0.000 1.062 195 Y HN -0.025 nan 8.280 nan 0.000 0.522 196 G N 1.033 109.913 108.800 0.132 0.000 2.155 196 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 196 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 196 G C 0.008 174.978 174.900 0.116 0.000 0.983 196 G CA 0.099 45.256 45.100 0.096 0.000 0.676 196 G HN 0.361 nan 8.290 nan 0.000 0.528 197 I N 1.227 121.891 120.570 0.156 0.000 2.304 197 I HA 0.349 4.519 4.170 0.000 0.000 0.291 197 I C 1.016 177.183 176.117 0.084 0.000 1.018 197 I CA -0.664 60.730 61.300 0.158 0.000 1.260 197 I CB 0.751 38.887 38.000 0.227 0.000 1.390 197 I HN 0.037 nan 8.210 nan 0.000 0.475 198 R N 4.918 125.442 120.500 0.041 0.000 2.459 198 R HA 0.674 5.014 4.340 0.000 0.000 0.281 198 R C -1.014 175.265 176.300 -0.034 0.000 1.050 198 R CA -0.674 55.421 56.100 -0.009 0.000 1.055 198 R CB 1.665 31.947 30.300 -0.030 0.000 1.045 198 R HN 0.339 nan 8.270 nan 0.000 0.495 199 V N 3.164 123.052 119.914 -0.042 0.000 2.524 199 V HA 0.359 4.479 4.120 0.000 0.000 0.297 199 V C -0.612 175.452 176.094 -0.051 0.000 1.035 199 V CA -0.904 61.361 62.300 -0.059 0.000 0.867 199 V CB 1.507 33.304 31.823 -0.044 0.000 1.004 199 V HN 0.804 nan 8.190 nan 0.000 0.426 200 N N 2.068 120.732 118.700 -0.060 0.000 2.697 200 N HA 0.789 5.529 4.740 0.000 0.000 0.272 200 N C -0.345 175.139 175.510 -0.044 0.000 1.381 200 N CA -0.377 52.648 53.050 -0.043 0.000 0.797 200 N CB 2.867 41.331 38.487 -0.039 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.608 108.176 108.800 -0.028 0.000 2.619 201 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 201 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 201 G C -1.492 173.399 174.900 -0.015 0.000 1.334 201 G CA -0.324 44.757 45.100 -0.031 0.000 0.934 201 G HN 0.249 nan 8.290 nan 0.000 0.476 202 V N 0.326 120.228 119.914 -0.021 0.000 2.531 202 V HA 0.707 4.827 4.120 0.000 0.000 0.301 202 V C 0.052 176.129 176.094 -0.028 0.000 1.034 202 V CA -0.698 61.594 62.300 -0.013 0.000 0.865 202 V CB 1.606 33.423 31.823 -0.009 0.000 0.995 202 V HN 1.193 nan 8.190 nan 0.000 0.424 203 A N 7.234 130.038 122.820 -0.028 0.000 2.508 203 A HA 0.827 5.147 4.320 0.000 0.000 0.336 203 A C -2.753 174.807 177.584 -0.041 0.000 1.360 203 A CA -1.626 50.388 52.037 -0.039 0.000 0.841 203 A CB 0.546 19.522 19.000 -0.040 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.281 nan 4.420 nan 0.000 0.272 204 P C 0.994 178.251 177.300 -0.072 0.000 1.230 204 P CA 0.232 63.294 63.100 -0.063 0.000 0.788 204 P CB 1.209 32.858 31.700 -0.085 0.000 0.949 205 G N 0.422 109.181 108.800 -0.067 0.000 2.600 205 G HA2 0.318 4.278 3.960 0.000 0.000 0.225 205 G HA3 0.318 4.278 3.960 0.000 0.000 0.225 205 G C -0.252 174.568 174.900 -0.135 0.000 1.623 205 G CA 0.198 45.258 45.100 -0.066 0.000 0.903 205 G HN 0.540 nan 8.290 nan 0.000 0.574 206 V N -1.748 118.102 119.914 -0.106 0.000 2.604 206 V HA 0.786 4.906 4.120 0.000 0.000 0.305 206 V C -0.719 175.309 176.094 -0.111 0.000 1.043 206 V CA -0.695 61.506 62.300 -0.166 0.000 0.888 206 V CB 1.443 33.177 31.823 -0.149 0.000 0.995 206 V HN 0.495 nan 8.190 nan 0.000 0.429 207 S N 4.682 120.300 115.700 -0.136 0.000 2.572 207 S HA 0.640 5.110 4.470 0.000 0.000 0.274 207 S C -0.447 174.096 174.600 -0.096 0.000 1.150 207 S CA -0.615 57.529 58.200 -0.094 0.000 0.944 207 S CB 1.059 64.207 63.200 -0.087 0.000 1.071 207 S HN 1.454 nan 8.310 nan 0.000 0.479 208 L N 3.863 125.048 121.223 -0.062 0.000 3.823 208 L HA -0.173 4.167 4.340 0.000 0.000 0.525 208 L C -0.485 176.348 176.870 -0.062 0.000 1.247 208 L CA 0.126 54.936 54.840 -0.051 0.000 0.776 208 L CB -1.160 40.870 42.059 -0.047 0.000 1.443 208 L HN 0.652 nan 8.230 nan 0.000 0.831 209 L N 2.781 123.968 121.223 -0.059 0.000 2.513 209 L HA 0.174 4.514 4.340 0.000 0.000 0.272 209 L C -1.163 175.690 176.870 -0.030 0.000 1.187 209 L CA -1.064 53.738 54.840 -0.064 0.000 0.895 209 L CB 0.039 42.074 42.059 -0.041 0.000 1.147 209 L HN 0.154 nan 8.230 nan 0.000 0.483 210 P HA 0.120 nan 4.420 nan 0.000 0.278 210 P C 0.898 178.207 177.300 0.014 0.000 1.266 210 P CA -0.606 62.493 63.100 -0.002 0.000 0.807 210 P CB 1.291 32.995 31.700 0.007 0.000 1.094 211 V N 0.702 120.626 119.914 0.017 0.000 2.392 211 V HA -0.269 3.851 4.120 0.000 0.000 0.249 211 V C 2.654 178.766 176.094 0.031 0.000 1.059 211 V CA 2.689 65.002 62.300 0.022 0.000 1.051 211 V CB -1.844 29.989 31.823 0.017 0.000 0.658 211 V HN 0.690 nan 8.190 nan 0.000 0.455 212 A N -0.810 122.031 122.820 0.036 0.000 2.076 212 A HA -0.115 4.205 4.320 0.000 0.000 0.220 212 A C 1.398 179.017 177.584 0.059 0.000 1.160 212 A CA 1.206 53.271 52.037 0.047 0.000 0.653 212 A CB -0.491 18.544 19.000 0.058 0.000 0.801 212 A HN 0.538 nan 8.150 nan 0.000 0.455 213 M N -0.003 119.632 119.600 0.059 0.000 2.242 213 M HA 0.349 4.829 4.480 0.000 0.000 0.344 213 M C 0.921 177.260 176.300 0.065 0.000 1.140 213 M CA -0.066 55.278 55.300 0.073 0.000 1.160 213 M CB 0.848 33.490 32.600 0.070 0.000 1.491 213 M HN 0.288 nan 8.290 nan 0.000 0.459 214 G N 0.783 109.628 108.800 0.074 0.000 2.569 214 G HA2 0.038 3.998 3.960 0.000 0.000 0.249 214 G HA3 0.038 3.998 3.960 0.000 0.000 0.249 214 G C 0.615 175.554 174.900 0.065 0.000 1.216 214 G CA -0.404 44.733 45.100 0.062 0.000 0.845 214 G HN 0.837 nan 8.290 nan 0.000 0.568 215 E N -0.015 120.215 120.200 0.050 0.000 2.153 215 E HA -0.148 4.202 4.350 0.000 0.000 0.194 215 E C 2.078 178.710 176.600 0.053 0.000 0.988 215 E CA 1.048 57.477 56.400 0.047 0.000 0.811 215 E CB 0.063 29.783 29.700 0.033 0.000 0.746 215 E HN 0.821 nan 8.360 nan 0.000 0.466 216 E N 0.281 120.511 120.200 0.051 0.000 2.072 216 E HA -0.179 4.171 4.350 0.000 0.000 0.191 216 E C 1.851 178.490 176.600 0.066 0.000 0.985 216 E CA 0.794 57.222 56.400 0.046 0.000 0.801 216 E CB 0.149 29.871 29.700 0.036 0.000 0.750 216 E HN 0.095 nan 8.360 nan 0.000 0.452 217 E N 0.783 121.043 120.200 0.101 0.000 2.106 217 E HA -0.155 4.195 4.350 0.000 0.000 0.192 217 E C 2.022 178.775 176.600 0.256 0.000 0.984 217 E CA 0.839 57.345 56.400 0.177 0.000 0.806 217 E CB -0.003 29.826 29.700 0.215 0.000 0.750 217 E HN 0.263 nan 8.360 nan 0.000 0.458 218 K N 0.526 121.033 120.400 0.178 0.000 2.002 218 K HA -0.180 4.140 4.320 0.000 0.000 0.209 218 K C 1.979 178.671 176.600 0.152 0.000 1.048 218 K CA 1.575 57.960 56.287 0.164 0.000 0.930 218 K CB -0.214 32.341 32.500 0.090 0.000 0.714 218 K HN 0.015 nan 8.250 nan 0.000 0.438 219 D N 0.748 121.205 120.400 0.095 0.000 2.144 219 D HA -0.159 4.481 4.640 0.000 0.000 0.199 219 D C 1.882 178.212 176.300 0.049 0.000 0.984 219 D CA 1.264 55.302 54.000 0.063 0.000 0.834 219 D CB 0.156 40.977 40.800 0.036 0.000 0.955 219 D HN 0.041 nan 8.370 nan 0.000 0.465 220 K N -0.863 119.556 120.400 0.032 0.000 2.032 220 K HA -0.168 4.152 4.320 0.000 0.000 0.209 220 K C 1.962 178.498 176.600 -0.108 0.000 1.048 220 K CA 1.449 57.696 56.287 -0.068 0.000 0.927 220 K CB -0.293 32.128 32.500 -0.131 0.000 0.712 220 K HN 0.264 nan 8.250 nan 0.000 0.441 221 W N 0.776 122.072 121.300 -0.007 0.000 2.379 221 W HA -0.051 4.609 4.660 -0.001 0.000 0.307 221 W C 2.359 178.867 176.519 -0.018 0.000 1.200 221 W CA 1.146 58.483 57.345 -0.014 0.000 1.297 221 W CB -0.094 29.356 29.460 -0.017 0.000 1.140 221 W HN 0.052 nan 8.180 nan 0.000 0.507 222 R N 0.078 120.702 120.500 0.207 0.000 2.091 222 R HA -0.130 4.210 4.340 0.000 0.000 0.238 222 R C 2.082 178.419 176.300 0.062 0.000 1.136 222 R CA 1.543 57.711 56.100 0.113 0.000 0.959 222 R CB -0.479 29.868 30.300 0.079 0.000 0.856 222 R HN 0.151 nan 8.270 nan 0.000 0.437 223 R N 0.580 121.099 120.500 0.032 0.000 2.237 223 R HA -0.076 4.265 4.340 0.000 0.000 0.219 223 R C 1.670 177.958 176.300 -0.020 0.000 1.080 223 R CA 0.990 57.089 56.100 -0.002 0.000 0.995 223 R CB 0.032 30.320 30.300 -0.020 0.000 0.875 223 R HN 0.213 nan 8.270 nan 0.000 0.462 224 K N 0.158 120.547 120.400 -0.019 0.000 2.366 224 K HA 0.050 4.370 4.320 0.000 0.000 0.198 224 K C 0.269 176.867 176.600 -0.003 0.000 1.044 224 K CA 0.337 56.601 56.287 -0.038 0.000 0.973 224 K CB 0.446 32.905 32.500 -0.069 0.000 0.767 224 K HN -0.079 nan 8.250 nan 0.000 0.475 225 V N 3.426 123.356 119.914 0.026 0.000 2.439 225 V HA 0.033 4.153 4.120 0.000 0.000 0.271 225 V C -1.670 174.427 176.094 0.005 0.000 1.040 225 V CA -1.151 61.165 62.300 0.027 0.000 1.002 225 V CB 0.996 32.843 31.823 0.040 0.000 1.000 225 V HN 0.019 nan 8.190 nan 0.000 0.477 226 P HA -0.110 nan 4.420 nan 0.000 0.215 226 P C 0.582 177.878 177.300 -0.007 0.000 1.153 226 P CA 0.663 63.755 63.100 -0.012 0.000 0.853 226 P CB 0.191 31.881 31.700 -0.015 0.000 0.788 227 L N -0.291 120.930 121.223 -0.003 0.000 2.375 227 L HA 0.436 4.776 4.340 0.000 0.000 0.276 227 L C 1.117 177.986 176.870 -0.002 0.000 1.162 227 L CA 0.415 55.253 54.840 -0.004 0.000 0.991 227 L CB -1.195 40.860 42.059 -0.006 0.000 1.315 227 L HN 0.292 nan 8.230 nan 0.000 0.431 228 G N 2.600 111.399 108.800 -0.002 0.000 2.176 228 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 228 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 228 G C 0.612 175.514 174.900 0.003 0.000 0.979 228 G CA -0.030 45.069 45.100 -0.000 0.000 0.641 228 G HN 0.552 nan 8.290 nan 0.000 0.530 229 R N -1.140 119.363 120.500 0.005 0.000 3.416 229 R HA -0.211 4.129 4.340 0.000 0.000 0.263 229 R C 0.701 177.011 176.300 0.018 0.000 1.053 229 R CA 2.030 58.137 56.100 0.010 0.000 0.705 229 R CB -2.378 27.925 30.300 0.004 0.000 1.124 229 R HN 1.265 nan 8.270 nan 0.000 0.444 230 R N -0.980 119.532 120.500 0.020 0.000 2.739 230 R HA 0.454 4.794 4.340 0.000 0.000 0.271 230 R C -0.120 176.192 176.300 0.021 0.000 1.010 230 R CA -1.184 54.928 56.100 0.020 0.000 0.897 230 R CB 1.538 31.844 30.300 0.010 0.000 1.236 230 R HN 0.176 nan 8.270 nan 0.000 0.466 231 E N 1.696 121.906 120.200 0.017 0.000 2.371 231 E HA 0.408 4.759 4.350 0.000 0.000 0.257 231 E C -0.509 176.086 176.600 -0.009 0.000 1.134 231 E CA -0.753 55.648 56.400 0.002 0.000 0.919 231 E CB 0.866 30.560 29.700 -0.009 0.000 1.025 231 E HN 0.637 nan 8.360 nan 0.000 0.438 232 A N 1.847 124.654 122.820 -0.021 0.000 2.425 232 A HA 0.259 4.579 4.320 0.000 0.000 0.249 232 A C 0.358 177.927 177.584 -0.024 0.000 1.084 232 A CA -0.103 51.920 52.037 -0.023 0.000 0.781 232 A CB 0.227 19.209 19.000 -0.030 0.000 1.019 232 A HN 0.709 nan 8.150 nan 0.000 0.490 233 S N 1.344 117.033 115.700 -0.019 0.000 2.600 233 S HA 0.445 4.915 4.470 0.000 0.000 0.265 233 S C 1.268 175.855 174.600 -0.021 0.000 1.325 233 S CA -0.136 58.053 58.200 -0.018 0.000 1.002 233 S CB 1.134 64.327 63.200 -0.012 0.000 0.921 233 S HN 1.592 nan 8.310 nan 0.000 0.554 234 A N 1.051 123.859 122.820 -0.021 0.000 1.933 234 A HA -0.060 4.260 4.320 0.000 0.000 0.218 234 A C 1.979 179.554 177.584 -0.014 0.000 1.175 234 A CA 1.712 53.736 52.037 -0.020 0.000 0.628 234 A CB -1.103 17.887 19.000 -0.018 0.000 0.814 234 A HN 0.896 nan 8.150 nan 0.000 0.444 235 E N -0.033 120.162 120.200 -0.009 0.000 2.110 235 E HA -0.184 4.166 4.350 0.000 0.000 0.193 235 E C 2.176 178.774 176.600 -0.003 0.000 0.988 235 E CA 1.481 57.879 56.400 -0.003 0.000 0.804 235 E CB -0.266 29.434 29.700 -0.000 0.000 0.745 235 E HN 0.761 nan 8.360 nan 0.000 0.458 236 Q N -0.247 119.548 119.800 -0.008 0.000 2.119 236 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 236 Q C 1.915 177.910 176.000 -0.009 0.000 0.972 236 Q CA 0.816 56.614 55.803 -0.009 0.000 0.847 236 Q CB -0.002 28.728 28.738 -0.013 0.000 0.903 236 Q HN 0.279 nan 8.270 nan 0.000 0.433 237 I N 0.693 121.254 120.570 -0.014 0.000 2.179 237 I HA -0.220 3.950 4.170 0.000 0.000 0.242 237 I C 2.359 178.473 176.117 -0.006 0.000 1.088 237 I CA 1.332 62.623 61.300 -0.015 0.000 1.357 237 I CB -1.608 36.376 38.000 -0.026 0.000 1.051 237 I HN 0.118 nan 8.210 nan 0.000 0.409 238 A N 0.636 123.453 122.820 -0.005 0.000 1.940 238 A HA -0.230 4.090 4.320 0.000 0.000 0.219 238 A C 1.991 179.583 177.584 0.014 0.000 1.176 238 A CA 1.933 53.969 52.037 -0.002 0.000 0.631 238 A CB -0.642 18.357 19.000 -0.002 0.000 0.814 238 A HN 0.365 nan 8.150 nan 0.000 0.446 239 D N 0.049 120.460 120.400 0.019 0.000 2.149 239 D HA -0.099 4.541 4.640 0.000 0.000 0.198 239 D C 2.196 178.538 176.300 0.069 0.000 0.990 239 D CA 1.562 55.584 54.000 0.036 0.000 0.839 239 D CB -0.342 40.469 40.800 0.019 0.000 0.948 239 D HN 0.454 nan 8.370 nan 0.000 0.460 240 A N 0.419 123.273 122.820 0.057 0.000 1.929 240 A HA -0.087 4.234 4.320 0.000 0.000 0.216 240 A C 2.526 180.183 177.584 0.121 0.000 1.176 240 A CA 0.893 52.992 52.037 0.103 0.000 0.628 240 A CB -0.552 18.483 19.000 0.057 0.000 0.816 240 A HN 0.137 nan 8.150 nan 0.000 0.444 241 V N 0.681 120.625 119.914 0.049 0.000 2.343 241 V HA -0.254 3.866 4.120 0.000 0.000 0.247 241 V C 2.422 178.518 176.094 0.003 0.000 1.051 241 V CA 1.723 64.027 62.300 0.007 0.000 1.036 241 V CB -0.704 31.101 31.823 -0.030 0.000 0.654 241 V HN 0.502 nan 8.190 nan 0.000 0.451 242 I N -0.323 120.264 120.570 0.029 0.000 2.208 242 I HA -0.240 3.930 4.170 0.000 0.000 0.245 242 I C 2.372 178.536 176.117 0.079 0.000 1.097 242 I CA 1.868 63.191 61.300 0.038 0.000 1.363 242 I CB -1.189 36.847 38.000 0.060 0.000 1.051 242 I HN 0.396 nan 8.210 nan 0.000 0.413 243 F N 1.832 121.782 119.950 0.000 0.000 2.095 243 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 243 F C 2.360 178.167 175.800 0.011 0.000 1.104 243 F CA 1.674 59.679 58.000 0.009 0.000 1.232 243 F CB -0.587 38.416 39.000 0.005 0.000 0.987 243 F HN -0.074 nan 8.300 nan 0.000 0.475 244 L N 0.166 121.266 121.223 -0.205 0.000 2.141 244 L HA -0.145 4.195 4.340 0.000 0.000 0.209 244 L C 2.388 179.117 176.870 -0.235 0.000 1.094 244 L CA 1.197 55.855 54.840 -0.303 0.000 0.763 244 L CB -0.659 41.347 42.059 -0.089 0.000 0.908 244 L HN 0.307 nan 8.230 nan 0.000 0.437 245 V N -3.871 115.957 119.914 -0.143 0.000 3.306 245 V HA 0.060 4.181 4.120 0.000 0.000 0.264 245 V C 1.404 177.478 176.094 -0.033 0.000 1.149 245 V CA 0.285 62.538 62.300 -0.078 0.000 1.143 245 V CB -0.613 31.162 31.823 -0.080 0.000 0.767 245 V HN 0.391 nan 8.190 nan 0.000 0.476 246 S N 0.736 116.382 115.700 -0.090 0.000 2.624 246 S HA 0.516 4.986 4.470 0.000 0.000 0.263 246 S C 1.493 176.049 174.600 -0.073 0.000 1.287 246 S CA 0.196 58.370 58.200 -0.043 0.000 0.990 246 S CB 0.940 64.125 63.200 -0.025 0.000 0.950 246 S HN 0.620 nan 8.310 nan 0.000 0.561 247 G N 0.329 109.115 108.800 -0.023 0.000 2.470 247 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 247 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 247 G C 1.162 176.049 174.900 -0.023 0.000 1.121 247 G CA 0.569 45.659 45.100 -0.016 0.000 0.766 247 G HN 0.716 nan 8.290 nan 0.000 0.553 248 S N 0.180 115.862 115.700 -0.030 0.000 2.607 248 S HA 0.290 4.760 4.470 0.000 0.000 0.224 248 S C 1.735 176.281 174.600 -0.088 0.000 0.969 248 S CA 0.582 58.797 58.200 0.024 0.000 0.927 248 S CB 0.200 63.510 63.200 0.184 0.000 0.772 248 S HN 0.556 nan 8.310 nan 0.000 0.533 249 A N 0.291 122.949 122.820 -0.269 0.000 2.589 249 A HA 0.316 4.636 4.320 0.000 0.000 0.283 249 A C 1.249 178.764 177.584 -0.115 0.000 1.187 249 A CA -0.377 51.456 52.037 -0.340 0.000 0.957 249 A CB 0.075 18.630 19.000 -0.742 0.000 1.175 249 A HN 0.319 nan 8.150 nan 0.000 0.532 250 Q N -1.508 118.275 119.800 -0.028 0.000 2.500 250 Q HA -0.087 4.253 4.340 0.000 0.000 0.213 250 Q C 0.748 176.808 176.000 0.099 0.000 0.974 250 Q CA 1.022 56.840 55.803 0.024 0.000 0.918 250 Q CB -0.102 28.657 28.738 0.034 0.000 0.980 250 Q HN 0.815 nan 8.270 nan 0.000 0.505 251 Y N -0.163 120.124 120.300 -0.021 0.000 2.467 251 Y HA 0.250 4.800 4.550 0.000 0.000 0.250 251 Y C 0.087 175.986 175.900 -0.003 0.000 1.155 251 Y CA -0.346 57.752 58.100 -0.004 0.000 1.249 251 Y CB 0.768 39.233 38.460 0.008 0.000 1.146 251 Y HN -0.115 nan 8.280 nan 0.000 0.524 252 I N 1.113 121.694 120.570 0.019 0.000 2.312 252 I HA 0.234 4.404 4.170 0.000 0.000 0.291 252 I C 0.077 176.154 176.117 -0.067 0.000 1.031 252 I CA -0.015 61.276 61.300 -0.014 0.000 1.293 252 I CB 1.057 39.060 38.000 0.006 0.000 1.403 252 I HN -0.060 nan 8.210 nan 0.000 0.484 253 T N 3.648 118.153 114.554 -0.083 0.000 2.956 253 T HA 0.541 4.891 4.350 0.000 0.000 0.312 253 T C 0.395 175.064 174.700 -0.051 0.000 1.151 253 T CA 0.306 62.364 62.100 -0.070 0.000 1.024 253 T CB 1.488 70.305 68.868 -0.084 0.000 1.140 253 T HN 0.935 nan 8.240 nan 0.000 0.473 254 G N 2.414 111.194 108.800 -0.035 0.000 2.143 254 G HA2 -0.201 3.760 3.960 0.000 0.000 0.248 254 G HA3 -0.201 3.760 3.960 0.000 0.000 0.248 254 G C 0.089 174.981 174.900 -0.012 0.000 0.991 254 G CA 0.394 45.481 45.100 -0.023 0.000 0.689 254 G HN 0.952 nan 8.290 nan 0.000 0.522 255 S N -0.256 115.440 115.700 -0.007 0.000 2.489 255 S HA 0.738 5.208 4.470 0.000 0.000 0.291 255 S C 0.172 174.777 174.600 0.008 0.000 1.151 255 S CA -0.470 57.736 58.200 0.011 0.000 1.082 255 S CB 1.601 64.822 63.200 0.035 0.000 1.019 255 S HN 0.369 nan 8.310 nan 0.000 0.492 256 I N 3.407 123.981 120.570 0.006 0.000 2.382 256 I HA 0.391 4.561 4.170 0.000 0.000 0.286 256 I C -0.742 175.381 176.117 0.010 0.000 1.002 256 I CA -0.412 60.887 61.300 -0.001 0.000 1.135 256 I CB 1.145 39.133 38.000 -0.020 0.000 1.288 256 I HN 0.449 nan 8.210 nan 0.000 0.448 257 I N 6.783 127.365 120.570 0.020 0.000 2.304 257 I HA 0.237 4.407 4.170 0.000 0.000 0.291 257 I C 0.259 176.378 176.117 0.004 0.000 1.018 257 I CA -0.670 60.644 61.300 0.024 0.000 1.260 257 I CB 0.622 38.654 38.000 0.053 0.000 1.390 257 I HN 0.449 nan 8.210 nan 0.000 0.475 258 K N 5.140 125.537 120.400 -0.004 0.000 2.350 258 K HA 0.301 4.621 4.320 0.000 0.000 0.279 258 K C -0.524 176.068 176.600 -0.013 0.000 1.027 258 K CA -0.177 56.103 56.287 -0.011 0.000 0.969 258 K CB 1.259 33.753 32.500 -0.010 0.000 0.954 258 K HN 0.364 nan 8.250 nan 0.000 0.474 259 V N 4.062 123.966 119.914 -0.018 0.000 2.320 259 V HA 0.040 4.160 4.120 0.000 0.000 0.257 259 V C -0.282 175.799 176.094 -0.022 0.000 0.996 259 V CA -0.450 61.839 62.300 -0.019 0.000 0.928 259 V CB 0.388 32.199 31.823 -0.019 0.000 1.169 259 V HN 0.909 nan 8.190 nan 0.000 0.475 260 D N 1.250 121.641 120.400 -0.015 0.000 2.539 260 D HA 0.151 4.791 4.640 0.000 0.000 0.232 260 D C 1.385 177.685 176.300 -0.000 0.000 1.256 260 D CA 0.435 54.429 54.000 -0.010 0.000 0.810 260 D CB 0.743 41.540 40.800 -0.005 0.000 1.090 260 D HN 0.591 nan 8.370 nan 0.000 0.519 261 G N 0.604 109.401 108.800 -0.005 0.000 2.233 261 G HA2 -0.128 3.832 3.960 0.000 0.000 0.270 261 G HA3 -0.128 3.832 3.960 0.000 0.000 0.270 261 G C 1.277 176.178 174.900 0.001 0.000 1.011 261 G CA 0.835 45.934 45.100 -0.002 0.000 0.762 261 G HN 1.455 nan 8.290 nan 0.000 0.511 262 G N -1.777 107.024 108.800 0.002 0.000 2.176 262 G HA2 -0.160 3.800 3.960 0.000 0.000 0.253 262 G HA3 -0.160 3.800 3.960 0.000 0.000 0.253 262 G C 1.182 176.088 174.900 0.010 0.000 0.979 262 G CA 1.060 46.162 45.100 0.003 0.000 0.641 262 G HN 1.582 nan 8.290 nan 0.000 0.530 263 L N 2.219 123.456 121.223 0.023 0.000 2.043 263 L HA -0.044 4.297 4.340 0.000 0.000 0.212 263 L C 2.905 179.802 176.870 0.046 0.000 1.075 263 L CA 3.476 58.343 54.840 0.045 0.000 0.752 263 L CB -0.664 41.443 42.059 0.080 0.000 0.891 263 L HN 0.844 nan 8.230 nan 0.000 0.432 264 S N -1.574 114.150 115.700 0.040 0.000 2.507 264 S HA -0.087 4.383 4.470 0.000 0.000 0.235 264 S C 1.785 176.406 174.600 0.034 0.000 0.988 264 S CA 0.976 59.201 58.200 0.042 0.000 0.944 264 S CB -0.792 62.428 63.200 0.032 0.000 0.762 264 S HN 0.539 nan 8.310 nan 0.000 0.526 265 L N 1.298 122.534 121.223 0.022 0.000 2.554 265 L HA 0.241 4.581 4.340 0.000 0.000 0.226 265 L C -0.007 176.868 176.870 0.010 0.000 1.137 265 L CA -0.103 54.748 54.840 0.020 0.000 0.863 265 L CB -0.158 41.907 42.059 0.011 0.000 0.985 265 L HN 0.181 nan 8.230 nan 0.000 0.451 266 V N 0.634 120.540 119.914 -0.012 0.000 2.385 266 V HA 0.078 4.198 4.120 0.000 0.000 0.269 266 V C 0.170 176.230 176.094 -0.056 0.000 1.043 266 V CA -0.863 61.386 62.300 -0.085 0.000 0.906 266 V CB 0.336 32.099 31.823 -0.100 0.000 0.995 266 V HN 0.371 nan 8.190 nan 0.000 0.467 267 H N 3.589 122.660 119.070 0.003 0.000 2.745 267 H HA 0.633 5.190 4.556 0.001 0.000 0.373 267 H C 0.509 175.832 175.328 -0.010 0.000 1.226 267 H CA 0.112 56.160 56.048 0.001 0.000 1.435 267 H CB 0.341 30.104 29.762 0.001 0.000 1.461 267 H HN 0.759 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.948 122.820 0.213 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.111 52.037 0.123 0.000 0.836 268 A CB 0.000 19.051 19.000 0.084 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486