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 3izs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRVIRNQRK GAGSIFTSHT RLRQGAAKLR TLDYAERHGY IRGIVKQIVH DATA SEQUENCE DSGRGAPLAK VVFRDPYKYR LREEIFIANE GVHTGQFIYA GKKASLNVGN DATA SEQUENCE VLPLGSVPEG TIVSNVEEKP GDRGALARAS GNYVIIIGHN PDENKTRVRL DATA SEQUENCE PSGAKKVISS DARGVIGVIA GGGRVDKPLL KAGRAFHKYR LKRNSWPKTR DATA SEQUENCE GVAMNPVDHP HGGGNHQHIG KASTISRGAV SGQKAGLIAA RRTGLLRGSQ DATA SEQUENCE KTQD 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 G N 0.705 109.483 108.800 -0.038 0.000 2.653 2 G HA2 0.551 4.549 3.960 0.063 0.000 0.265 2 G HA3 0.551 4.549 3.960 0.063 0.000 0.265 2 G C -0.465 174.410 174.900 -0.041 0.000 1.237 2 G CA -0.376 44.696 45.100 -0.047 0.000 0.946 2 G HN 0.482 nan 8.290 nan 0.000 0.522 3 R N -1.674 118.798 120.500 -0.048 0.000 2.720 3 R HA 0.433 4.811 4.340 0.063 0.000 0.272 3 R C -0.328 175.930 176.300 -0.070 0.000 0.991 3 R CA -0.840 55.233 56.100 -0.046 0.000 1.010 3 R CB 1.868 32.146 30.300 -0.038 0.000 1.141 3 R HN 0.297 nan 8.270 nan 0.000 0.494 4 V N 3.685 123.557 119.914 -0.070 0.000 2.694 4 V HA -0.021 4.137 4.120 0.063 0.000 0.306 4 V C 0.804 176.821 176.094 -0.127 0.000 1.054 4 V CA 0.659 62.901 62.300 -0.097 0.000 1.161 4 V CB 0.123 31.895 31.823 -0.086 0.000 0.916 4 V HN 0.511 nan 8.190 nan 0.000 0.490 5 I N 4.904 125.359 120.570 -0.192 0.000 2.713 5 I HA 0.298 4.506 4.170 0.063 0.000 0.300 5 I C 1.565 177.542 176.117 -0.233 0.000 1.009 5 I CA -0.524 60.589 61.300 -0.312 0.000 1.305 5 I CB 0.690 38.445 38.000 -0.408 0.000 1.430 5 I HN 0.603 nan 8.210 nan 0.000 0.546 6 R N 2.059 122.433 120.500 -0.209 0.000 2.105 6 R HA -0.166 4.212 4.340 0.063 0.000 0.239 6 R C 1.659 177.876 176.300 -0.139 0.000 1.135 6 R CA 1.455 57.501 56.100 -0.090 0.000 0.967 6 R CB -0.427 29.884 30.300 0.018 0.000 0.861 6 R HN 0.609 nan 8.270 nan 0.000 0.442 7 N N 1.027 119.643 118.700 -0.141 0.000 2.120 7 N HA -0.170 4.608 4.740 0.063 0.000 0.188 7 N C 1.692 177.088 175.510 -0.191 0.000 1.024 7 N CA 1.314 54.279 53.050 -0.140 0.000 0.852 7 N CB -0.208 38.216 38.487 -0.104 0.000 1.003 7 N HN 0.373 nan 8.380 nan 0.000 0.424 8 Q N 0.223 119.907 119.800 -0.194 0.000 2.119 8 Q HA 0.075 4.453 4.340 0.063 0.000 0.201 8 Q C 1.914 177.746 176.000 -0.279 0.000 0.972 8 Q CA 0.780 56.465 55.803 -0.198 0.000 0.847 8 Q CB 0.020 28.661 28.738 -0.161 0.000 0.903 8 Q HN 0.362 nan 8.270 nan 0.000 0.433 9 R N 0.712 121.012 120.500 -0.334 0.000 2.152 9 R HA -0.086 4.292 4.340 0.063 0.000 0.232 9 R C 2.049 177.574 176.300 -1.292 0.000 1.117 9 R CA 0.840 56.606 56.100 -0.556 0.000 0.981 9 R CB -0.114 29.999 30.300 -0.311 0.000 0.870 9 R HN 0.192 nan 8.270 nan 0.000 0.451 10 K N 0.210 120.027 120.400 -0.971 0.000 2.001 10 K HA -0.157 4.201 4.320 0.063 0.000 0.214 10 K C 1.826 178.081 176.600 -0.576 0.000 1.050 10 K CA 1.434 57.226 56.287 -0.826 0.000 0.934 10 K CB -0.590 31.756 32.500 -0.258 0.000 0.718 10 K HN 0.334 nan 8.250 nan 0.000 0.443 11 G N 1.153 109.744 108.800 -0.348 0.000 2.740 11 G HA2 -0.395 3.603 3.960 0.063 0.000 0.365 11 G HA3 -0.395 3.603 3.960 0.063 0.000 0.365 11 G C 0.351 175.168 174.900 -0.138 0.000 1.135 11 G CA 1.503 46.466 45.100 -0.229 0.000 0.948 11 G HN 0.760 nan 8.290 nan 0.000 0.629 12 A N -2.421 120.330 122.820 -0.115 0.000 2.534 12 A HA 1.045 5.402 4.320 0.063 0.000 0.300 12 A C 0.555 178.218 177.584 0.133 0.000 1.223 12 A CA 0.893 52.944 52.037 0.023 0.000 0.666 12 A CB 0.952 19.970 19.000 0.029 0.000 1.316 12 A HN 2.906 nan 8.150 nan 0.000 0.468 13 G N -1.694 107.246 108.800 0.233 0.000 2.465 13 G HA2 0.438 4.436 3.960 0.063 0.000 0.681 13 G HA3 0.438 4.436 3.960 0.063 0.000 0.681 13 G C 0.462 175.527 174.900 0.275 0.000 1.340 13 G CA 0.513 45.798 45.100 0.308 0.000 0.884 13 G HN 2.031 nan 8.290 nan 0.000 0.650 14 S N -0.070 115.692 115.700 0.103 0.000 2.402 14 S HA -0.092 4.416 4.470 0.063 0.000 0.229 14 S C 2.374 176.917 174.600 -0.095 0.000 1.021 14 S CA 1.621 59.838 58.200 0.027 0.000 0.974 14 S CB -0.487 62.730 63.200 0.028 0.000 0.800 14 S HN 1.147 nan 8.310 nan 0.000 0.484 15 I N -0.985 119.363 120.570 -0.370 0.000 3.164 15 I HA 0.020 4.228 4.170 0.063 0.000 0.278 15 I C 1.151 176.520 176.117 -1.247 0.000 1.320 15 I CA 0.839 61.660 61.300 -0.798 0.000 1.422 15 I CB -0.742 36.723 38.000 -0.892 0.000 1.066 15 I HN 0.149 nan 8.210 nan 0.000 0.503 16 F N 0.356 120.312 119.950 0.010 0.000 2.640 16 F HA 0.112 4.676 4.527 0.062 0.000 0.285 16 F C 1.809 177.589 175.800 -0.034 0.000 1.031 16 F CA -0.135 57.854 58.000 -0.018 0.000 1.240 16 F CB -0.663 38.321 39.000 -0.026 0.000 1.011 16 F HN -0.071 nan 8.300 nan 0.000 0.656 17 T N -0.111 114.460 114.554 0.029 0.000 2.726 17 T HA 0.381 4.769 4.350 0.063 0.000 0.294 17 T C 0.549 175.114 174.700 -0.225 0.000 1.013 17 T CA -0.373 61.698 62.100 -0.049 0.000 0.996 17 T CB 1.032 69.883 68.868 -0.030 0.000 1.016 17 T HN 0.180 nan 8.240 nan 0.000 0.529 18 S N -0.321 115.217 115.700 -0.271 0.000 2.672 18 S HA 0.252 4.760 4.470 0.063 0.000 0.276 18 S C -0.265 173.912 174.600 -0.705 0.000 1.207 18 S CA -1.020 56.901 58.200 -0.466 0.000 1.002 18 S CB 0.188 63.275 63.200 -0.189 0.000 0.998 18 S HN 0.745 nan 8.310 nan 0.000 0.542 19 H N 2.084 121.161 119.070 0.013 0.000 2.982 19 H HA 0.206 4.799 4.556 0.063 0.000 0.261 19 H C 1.329 176.664 175.328 0.011 0.000 1.603 19 H CA 0.384 56.437 56.048 0.008 0.000 1.398 19 H CB -0.672 29.093 29.762 0.005 0.000 1.693 19 H HN 0.925 nan 8.280 nan 0.000 0.535 20 T N -0.523 114.017 114.554 -0.022 0.000 2.897 20 T HA -0.145 4.243 4.350 0.063 0.000 0.271 20 T C 1.683 176.390 174.700 0.011 0.000 1.084 20 T CA 0.798 62.890 62.100 -0.012 0.000 1.123 20 T CB 0.145 69.004 68.868 -0.015 0.000 0.865 20 T HN 0.421 nan 8.240 nan 0.000 0.496 21 R N 0.389 120.909 120.500 0.033 0.000 2.276 21 R HA 0.348 4.726 4.340 0.063 0.000 0.196 21 R C 2.155 178.472 176.300 0.029 0.000 0.961 21 R CA 0.249 56.367 56.100 0.029 0.000 1.024 21 R CB -0.283 30.036 30.300 0.032 0.000 0.940 21 R HN 0.397 nan 8.270 nan 0.000 0.480 22 L N 0.700 121.950 121.223 0.045 0.000 2.270 22 L HA 0.032 4.409 4.340 0.063 0.000 0.210 22 L C 0.742 177.625 176.870 0.023 0.000 1.104 22 L CA 0.448 55.312 54.840 0.040 0.000 0.804 22 L CB -0.174 41.923 42.059 0.064 0.000 0.937 22 L HN 0.025 nan 8.230 nan 0.000 0.450 23 R N 0.917 121.427 120.500 0.017 0.000 2.585 23 R HA -0.065 4.313 4.340 0.063 0.000 0.275 23 R C 0.842 177.136 176.300 -0.009 0.000 1.018 23 R CA 0.049 56.151 56.100 0.003 0.000 1.072 23 R CB 0.266 30.566 30.300 -0.001 0.000 0.953 23 R HN 0.285 nan 8.270 nan 0.000 0.419 24 Q N 0.816 120.603 119.800 -0.021 0.000 2.297 24 Q HA 0.039 4.417 4.340 0.063 0.000 0.204 24 Q C 0.654 176.629 176.000 -0.042 0.000 0.962 24 Q CA 0.802 56.583 55.803 -0.036 0.000 0.879 24 Q CB 0.441 29.147 28.738 -0.052 0.000 0.947 24 Q HN 0.913 nan 8.270 nan 0.000 0.462 25 G N -0.773 108.006 108.800 -0.035 0.000 2.347 25 G HA2 0.248 4.246 3.960 0.063 0.000 0.477 25 G HA3 0.248 4.246 3.960 0.063 0.000 0.477 25 G C -1.336 173.540 174.900 -0.040 0.000 1.349 25 G CA -0.675 44.399 45.100 -0.044 0.000 1.000 25 G HN 0.207 nan 8.290 nan 0.000 0.605 26 A N -0.900 121.895 122.820 -0.042 0.000 2.250 26 A HA 1.060 5.418 4.320 0.063 0.000 0.283 26 A C 1.148 178.687 177.584 -0.076 0.000 1.206 26 A CA 1.116 53.131 52.037 -0.037 0.000 0.840 26 A CB 0.870 19.857 19.000 -0.022 0.000 1.220 26 A HN 2.777 nan 8.150 nan 0.000 0.505 27 A N -1.295 121.483 122.820 -0.069 0.000 2.397 27 A HA 0.170 4.528 4.320 0.063 0.000 0.221 27 A C 0.172 177.790 177.584 0.057 0.000 2.888 27 A CA -0.062 51.927 52.037 -0.080 0.000 1.593 27 A CB -1.527 17.448 19.000 -0.042 0.000 0.163 27 A HN 0.630 nan 8.150 nan 0.000 0.568 28 K N 0.751 121.184 120.400 0.055 0.000 2.578 28 K HA 0.102 4.460 4.320 0.063 0.000 0.279 28 K C -0.216 176.532 176.600 0.246 0.000 0.983 28 K CA 0.609 56.963 56.287 0.111 0.000 1.078 28 K CB 0.171 32.710 32.500 0.065 0.000 0.852 28 K HN 0.493 nan 8.250 nan 0.000 0.490 29 L N 3.973 125.341 121.223 0.243 0.000 2.418 29 L HA 0.162 4.540 4.340 0.063 0.000 0.274 29 L C 1.354 178.320 176.870 0.160 0.000 1.135 29 L CA -0.146 54.817 54.840 0.204 0.000 0.870 29 L CB 0.204 42.279 42.059 0.028 0.000 1.154 29 L HN 0.516 nan 8.230 nan 0.000 0.462 30 R N 1.401 122.012 120.500 0.185 0.000 3.151 30 R HA 0.140 4.518 4.340 0.063 0.000 0.283 30 R C -0.091 176.253 176.300 0.073 0.000 1.140 30 R CA 0.642 56.826 56.100 0.140 0.000 1.162 30 R CB 0.419 30.812 30.300 0.155 0.000 1.121 30 R HN 0.777 nan 8.270 nan 0.000 0.552 31 T N -0.345 114.257 114.554 0.080 0.000 3.077 31 T HA 0.300 4.688 4.350 0.063 0.000 0.359 31 T C 0.151 174.904 174.700 0.087 0.000 1.108 31 T CA -0.786 61.356 62.100 0.070 0.000 1.170 31 T CB 0.009 68.913 68.868 0.059 0.000 1.045 31 T HN 0.383 nan 8.240 nan 0.000 0.505 32 L N 2.398 123.675 121.223 0.090 0.000 2.954 32 L HA -0.135 4.243 4.340 0.063 0.000 0.316 32 L C 1.229 178.180 176.870 0.135 0.000 1.192 32 L CA 0.048 54.954 54.840 0.110 0.000 0.863 32 L CB -0.209 41.901 42.059 0.085 0.000 1.198 32 L HN 0.591 nan 8.230 nan 0.000 0.519 33 D N 0.915 121.408 120.400 0.155 0.000 2.092 33 D HA -0.112 4.566 4.640 0.063 0.000 0.193 33 D C -0.322 176.121 176.300 0.238 0.000 0.994 33 D CA 2.037 56.135 54.000 0.163 0.000 0.828 33 D CB 0.064 40.954 40.800 0.151 0.000 0.963 33 D HN 0.529 nan 8.370 nan 0.000 0.450 34 Y N -2.934 117.393 120.300 0.045 0.000 2.860 34 Y HA 0.365 4.953 4.550 0.063 0.000 0.389 34 Y C -0.252 175.665 175.900 0.028 0.000 1.143 34 Y CA -0.445 57.669 58.100 0.024 0.000 1.330 34 Y CB -0.070 38.397 38.460 0.012 0.000 1.481 34 Y HN 0.100 nan 8.280 nan 0.000 0.511 35 A N 2.402 124.947 122.820 -0.457 0.000 4.911 35 A HA -0.024 4.334 4.320 0.063 0.000 0.269 35 A C 0.513 177.956 177.584 -0.234 0.000 2.242 35 A CA 1.727 53.531 52.037 -0.389 0.000 0.716 35 A CB -1.857 17.081 19.000 -0.104 0.000 1.083 35 A HN 1.813 nan 8.150 nan 0.000 0.325 36 E N -1.413 118.729 120.200 -0.097 0.000 3.016 36 E HA -0.163 4.225 4.350 0.063 0.000 0.310 36 E C -0.036 176.438 176.600 -0.210 0.000 0.923 36 E CA 1.332 57.693 56.400 -0.065 0.000 1.013 36 E CB -1.621 28.062 29.700 -0.028 0.000 1.490 36 E HN 1.026 nan 8.360 nan 0.000 0.403 37 R N 1.125 121.489 120.500 -0.227 0.000 2.370 37 R HA 0.217 4.594 4.340 0.063 0.000 0.309 37 R C -0.330 175.764 176.300 -0.344 0.000 1.059 37 R CA -0.543 55.292 56.100 -0.442 0.000 0.981 37 R CB 0.112 30.319 30.300 -0.154 0.000 0.972 37 R HN 0.114 nan 8.270 nan 0.000 0.437 38 H N 2.511 121.529 119.070 -0.086 0.000 3.012 38 H HA -0.166 4.428 4.556 0.063 0.000 0.227 38 H C 1.322 176.694 175.328 0.072 0.000 0.720 38 H CA 1.583 57.569 56.048 -0.103 0.000 1.490 38 H CB -0.540 29.125 29.762 -0.162 0.000 1.343 38 H HN 1.089 nan 8.280 nan 0.000 0.455 39 G N 2.995 111.988 108.800 0.322 0.000 2.204 39 G HA2 -0.300 3.698 3.960 0.063 0.000 0.244 39 G HA3 -0.300 3.698 3.960 0.063 0.000 0.244 39 G C 0.191 175.072 174.900 -0.031 0.000 1.062 39 G CA 0.157 45.393 45.100 0.226 0.000 0.798 39 G HN 0.723 nan 8.290 nan 0.000 0.496 40 Y N -0.813 119.543 120.300 0.093 0.000 2.468 40 Y HA 0.544 5.132 4.550 0.063 0.000 0.268 40 Y C 1.408 177.352 175.900 0.072 0.000 1.177 40 Y CA -0.165 57.979 58.100 0.074 0.000 1.265 40 Y CB 0.616 39.127 38.460 0.084 0.000 1.103 40 Y HN 0.348 nan 8.280 nan 0.000 0.522 41 I N 0.771 121.429 120.570 0.147 0.000 2.468 41 I HA 0.334 4.542 4.170 0.063 0.000 0.284 41 I C -0.711 175.264 176.117 -0.237 0.000 1.038 41 I CA -0.601 60.689 61.300 -0.015 0.000 1.083 41 I CB 1.591 39.651 38.000 0.100 0.000 1.223 41 I HN -0.076 nan 8.210 nan 0.000 0.443 42 R N 3.886 124.125 120.500 -0.435 0.000 2.476 42 R HA 0.691 5.069 4.340 0.063 0.000 0.305 42 R C -0.359 175.532 176.300 -0.682 0.000 0.965 42 R CA -0.544 55.252 56.100 -0.506 0.000 0.867 42 R CB 2.213 32.392 30.300 -0.201 0.000 1.176 42 R HN 0.723 nan 8.270 nan 0.000 0.447 43 G N 3.144 111.510 108.800 -0.723 0.000 2.473 43 G HA2 0.668 4.666 3.960 0.063 0.000 0.321 43 G HA3 0.668 4.666 3.960 0.063 0.000 0.321 43 G C -0.744 173.828 174.900 -0.546 0.000 1.200 43 G CA -0.588 44.151 45.100 -0.601 0.000 0.963 43 G HN 0.440 nan 8.290 nan 0.000 0.483 44 I N 0.765 121.075 120.570 -0.433 0.000 2.498 44 I HA 0.249 4.457 4.170 0.063 0.000 0.290 44 I C -0.287 175.711 176.117 -0.197 0.000 1.032 44 I CA -1.092 59.913 61.300 -0.491 0.000 1.073 44 I CB 2.301 39.996 38.000 -0.509 0.000 1.251 44 I HN 0.061 nan 8.210 nan 0.000 0.426 45 V N 6.590 126.428 119.914 -0.126 0.000 2.521 45 V HA 0.089 4.247 4.120 0.063 0.000 0.286 45 V C 1.001 177.068 176.094 -0.044 0.000 1.034 45 V CA 0.165 62.447 62.300 -0.030 0.000 1.045 45 V CB 0.621 32.451 31.823 0.013 0.000 0.974 45 V HN 0.781 nan 8.190 nan 0.000 0.480 46 K N 3.010 123.397 120.400 -0.023 0.000 2.367 46 K HA 0.314 4.672 4.320 0.063 0.000 0.195 46 K C 0.237 176.832 176.600 -0.008 0.000 1.060 46 K CA 0.152 56.425 56.287 -0.024 0.000 1.022 46 K CB 0.678 33.163 32.500 -0.025 0.000 0.894 46 K HN 0.717 nan 8.250 nan 0.000 0.540 47 Q N -0.151 119.649 119.800 0.000 0.000 2.702 47 Q HA 0.431 4.808 4.340 0.063 0.000 0.289 47 Q C -1.609 174.394 176.000 0.006 0.000 0.923 47 Q CA -0.603 55.201 55.803 0.001 0.000 0.787 47 Q CB 2.431 31.163 28.738 -0.008 0.000 1.476 47 Q HN -0.023 nan 8.270 nan 0.000 0.402 48 I N 1.597 122.168 120.570 0.003 0.000 2.500 48 I HA 0.457 4.664 4.170 0.063 0.000 0.286 48 I C -1.141 174.958 176.117 -0.031 0.000 1.063 48 I CA -0.794 60.503 61.300 -0.005 0.000 1.062 48 I CB 1.972 39.988 38.000 0.028 0.000 1.223 48 I HN 0.214 nan 8.210 nan 0.000 0.435 49 V N 4.971 124.824 119.914 -0.101 0.000 2.531 49 V HA 0.365 4.522 4.120 0.063 0.000 0.301 49 V C 0.008 175.857 176.094 -0.408 0.000 1.034 49 V CA -0.811 61.395 62.300 -0.155 0.000 0.865 49 V CB 1.806 33.569 31.823 -0.100 0.000 0.995 49 V HN 0.557 nan 8.190 nan 0.000 0.424 50 H N 2.369 121.437 119.070 -0.003 0.000 2.928 50 H HA 0.110 4.704 4.556 0.063 0.000 0.338 50 H C -0.561 174.766 175.328 -0.002 0.000 1.047 50 H CA 0.461 56.508 56.048 -0.002 0.000 1.435 50 H CB 1.087 30.846 29.762 -0.005 0.000 1.428 50 H HN 0.678 nan 8.280 nan 0.000 0.590 51 D N 0.982 121.242 120.400 -0.233 0.000 2.317 51 D HA 0.034 4.712 4.640 0.063 0.000 0.234 51 D C 1.049 177.370 176.300 0.035 0.000 1.112 51 D CA -0.319 53.646 54.000 -0.058 0.000 0.840 51 D CB 0.861 41.630 40.800 -0.051 0.000 1.078 51 D HN 0.475 nan 8.370 nan 0.000 0.486 52 S N 1.780 117.505 115.700 0.043 0.000 2.442 52 S HA -0.086 4.422 4.470 0.063 0.000 0.236 52 S C 1.938 176.563 174.600 0.043 0.000 1.007 52 S CA 0.634 58.866 58.200 0.054 0.000 0.965 52 S CB -0.148 63.081 63.200 0.047 0.000 0.773 52 S HN 0.472 nan 8.310 nan 0.000 0.504 53 G N 0.881 109.698 108.800 0.029 0.000 2.848 53 G HA2 0.189 4.187 3.960 0.063 0.000 0.208 53 G HA3 0.189 4.187 3.960 0.063 0.000 0.208 53 G C 1.212 176.131 174.900 0.032 0.000 1.152 53 G CA -0.206 44.909 45.100 0.025 0.000 0.789 53 G HN 0.603 nan 8.290 nan 0.000 0.531 54 R N -1.859 118.666 120.500 0.042 0.000 2.425 54 R HA 0.177 4.555 4.340 0.063 0.000 0.299 54 R C 1.087 177.423 176.300 0.060 0.000 0.830 54 R CA 0.090 56.218 56.100 0.047 0.000 1.052 54 R CB 0.273 30.599 30.300 0.043 0.000 1.747 54 R HN 0.226 nan 8.270 nan 0.000 0.472 55 G N 1.746 110.590 108.800 0.074 0.000 2.371 55 G HA2 -0.146 3.852 3.960 0.063 0.000 0.299 55 G HA3 -0.146 3.852 3.960 0.063 0.000 0.299 55 G C -0.064 174.912 174.900 0.126 0.000 1.014 55 G CA 0.654 45.809 45.100 0.092 0.000 1.097 55 G HN 0.571 nan 8.290 nan 0.000 0.512 56 A N -0.196 122.729 122.820 0.176 0.000 2.602 56 A HA 0.993 5.351 4.320 0.063 0.000 0.290 56 A C -2.927 174.755 177.584 0.162 0.000 1.114 56 A CA -1.042 51.106 52.037 0.184 0.000 0.683 56 A CB 2.096 21.158 19.000 0.104 0.000 1.281 56 A HN 0.243 nan 8.150 nan 0.000 0.416 57 P HA 0.647 nan 4.420 nan 0.000 0.287 57 P C -0.999 176.247 177.300 -0.090 0.000 1.270 57 P CA -0.322 62.726 63.100 -0.087 0.000 0.844 57 P CB 1.120 32.868 31.700 0.081 0.000 1.068 58 L N 0.932 122.056 121.223 -0.165 0.000 2.332 58 L HA 0.748 5.126 4.340 0.063 0.000 0.269 58 L C 0.385 177.231 176.870 -0.041 0.000 1.016 58 L CA -0.974 53.822 54.840 -0.073 0.000 0.809 58 L CB 1.499 43.507 42.059 -0.086 0.000 1.280 58 L HN 0.365 nan 8.230 nan 0.000 0.447 59 A N 1.366 124.194 122.820 0.014 0.000 2.318 59 A HA 0.519 4.877 4.320 0.063 0.000 0.317 59 A C -0.808 176.796 177.584 0.034 0.000 1.159 59 A CA -0.665 51.394 52.037 0.037 0.000 0.799 59 A CB 0.618 19.670 19.000 0.086 0.000 1.194 59 A HN 0.631 nan 8.150 nan 0.000 0.479 60 K N 1.541 121.947 120.400 0.009 0.000 2.312 60 K HA 0.467 4.824 4.320 0.063 0.000 0.287 60 K C -0.881 175.749 176.600 0.050 0.000 1.062 60 K CA -0.051 56.236 56.287 0.000 0.000 0.934 60 K CB 0.974 33.463 32.500 -0.019 0.000 1.027 60 K HN 0.473 nan 8.250 nan 0.000 0.478 61 V N 2.461 122.436 119.914 0.102 0.000 2.588 61 V HA 0.370 4.528 4.120 0.063 0.000 0.304 61 V C -0.468 175.808 176.094 0.303 0.000 1.042 61 V CA -1.081 61.355 62.300 0.226 0.000 0.877 61 V CB 1.851 33.935 31.823 0.435 0.000 0.996 61 V HN 0.365 nan 8.190 nan 0.000 0.425 62 V N 4.931 124.988 119.914 0.238 0.000 2.380 62 V HA 0.503 4.661 4.120 0.063 0.000 0.272 62 V C -0.601 175.591 176.094 0.163 0.000 1.011 62 V CA -0.553 61.916 62.300 0.281 0.000 0.826 62 V CB 0.373 32.253 31.823 0.094 0.000 1.040 62 V HN 0.836 nan 8.190 nan 0.000 0.441 63 F N 4.076 124.028 119.950 0.003 0.000 2.027 63 F HA -0.241 4.323 4.527 0.063 0.000 0.298 63 F C 1.108 176.933 175.800 0.043 0.000 1.074 63 F CA 0.697 58.728 58.000 0.051 0.000 1.029 63 F CB -0.345 38.719 39.000 0.107 0.000 1.539 63 F HN 0.617 nan 8.300 nan 0.000 0.746 64 R N -0.418 120.196 120.500 0.189 0.000 2.467 64 R HA 0.053 4.430 4.340 0.063 0.000 0.253 64 R C -0.274 176.113 176.300 0.146 0.000 0.910 64 R CA -0.570 55.604 56.100 0.123 0.000 1.167 64 R CB 0.314 30.648 30.300 0.058 0.000 1.748 64 R HN 0.436 nan 8.270 nan 0.000 0.465 65 D N 4.155 124.676 120.400 0.201 0.000 2.443 65 D HA 0.027 4.705 4.640 0.063 0.000 0.234 65 D C -1.979 174.448 176.300 0.212 0.000 1.172 65 D CA 0.179 54.349 54.000 0.284 0.000 0.878 65 D CB 0.895 41.888 40.800 0.321 0.000 1.204 65 D HN 0.021 nan 8.370 nan 0.000 0.453 66 P HA 0.340 nan 4.420 nan 0.000 0.321 66 P C -0.718 176.663 177.300 0.134 0.000 1.277 66 P CA -0.277 62.880 63.100 0.095 0.000 0.839 66 P CB 2.483 34.242 31.700 0.097 0.000 1.352 67 Y N -1.435 118.888 120.300 0.039 0.000 2.921 67 Y HA -0.159 4.429 4.550 0.063 0.000 0.464 67 Y C 0.099 176.010 175.900 0.018 0.000 1.221 67 Y CA 0.924 59.042 58.100 0.030 0.000 2.424 67 Y CB -1.345 37.125 38.460 0.016 0.000 1.252 67 Y HN 0.463 nan 8.280 nan 0.000 0.634 68 K N -0.850 119.607 120.400 0.095 0.000 2.252 68 K HA 0.131 4.489 4.320 0.063 0.000 0.094 68 K C -1.835 174.893 176.600 0.213 0.000 1.456 68 K CA 0.020 56.322 56.287 0.024 0.000 0.461 68 K CB -0.948 31.538 32.500 -0.024 0.000 2.785 68 K HN 0.320 nan 8.250 nan 0.000 0.568 69 Y N -0.284 120.078 120.300 0.104 0.000 2.496 69 Y HA 0.426 5.014 4.550 0.063 0.000 0.331 69 Y C 1.468 177.421 175.900 0.089 0.000 1.140 69 Y CA -0.543 57.601 58.100 0.073 0.000 1.166 69 Y CB 1.413 39.906 38.460 0.055 0.000 1.249 69 Y HN -0.017 nan 8.280 nan 0.000 0.479 70 R N 0.534 121.174 120.500 0.234 0.000 2.576 70 R HA 0.246 4.624 4.340 0.063 0.000 0.237 70 R C -0.491 175.917 176.300 0.180 0.000 0.917 70 R CA -0.316 55.883 56.100 0.164 0.000 1.002 70 R CB 0.310 30.664 30.300 0.091 0.000 1.428 70 R HN 0.532 nan 8.270 nan 0.000 0.603 71 L N 2.853 124.191 121.223 0.191 0.000 2.870 71 L HA -0.235 4.143 4.340 0.063 0.000 0.330 71 L C 0.328 177.287 176.870 0.148 0.000 1.240 71 L CA 1.148 56.083 54.840 0.158 0.000 0.847 71 L CB -0.185 41.964 42.059 0.151 0.000 1.111 71 L HN 0.188 nan 8.230 nan 0.000 0.542 72 R N 1.404 121.963 120.500 0.099 0.000 2.885 72 R HA 0.562 4.940 4.340 0.063 0.000 0.260 72 R C -1.131 175.129 176.300 -0.067 0.000 1.107 72 R CA -1.219 54.935 56.100 0.090 0.000 0.978 72 R CB 1.354 31.738 30.300 0.141 0.000 1.227 72 R HN 0.609 nan 8.270 nan 0.000 0.473 73 E N 0.658 120.732 120.200 -0.209 0.000 7.619 73 E HA -0.271 4.117 4.350 0.063 0.000 0.464 73 E C -0.697 175.608 176.600 -0.491 0.000 0.419 73 E CA 1.073 57.300 56.400 -0.289 0.000 0.751 73 E CB -0.096 29.535 29.700 -0.116 0.000 0.967 73 E HN 0.689 nan 8.360 nan 0.000 0.328 74 E N 0.057 119.708 120.200 -0.915 0.000 2.983 74 E HA 0.157 4.545 4.350 0.063 0.000 0.109 74 E C -0.358 175.898 176.600 -0.574 0.000 1.845 74 E CA -0.334 55.765 56.400 -0.501 0.000 1.068 74 E CB 0.072 29.564 29.700 -0.347 0.000 1.668 74 E HN 0.494 nan 8.360 nan 0.000 0.748 75 I N 1.397 121.683 120.570 -0.474 0.000 2.357 75 I HA 0.313 4.521 4.170 0.063 0.000 0.300 75 I C -0.626 175.225 176.117 -0.442 0.000 1.159 75 I CA -0.112 60.992 61.300 -0.327 0.000 1.339 75 I CB -0.771 37.107 38.000 -0.204 0.000 1.458 75 I HN 0.072 nan 8.210 nan 0.000 0.577 76 F N 4.965 124.888 119.950 -0.045 0.000 2.378 76 F HA 0.479 5.044 4.527 0.063 0.000 0.319 76 F C 0.876 176.676 175.800 -0.001 0.000 1.155 76 F CA -0.793 57.194 58.000 -0.023 0.000 1.157 76 F CB 0.553 39.553 39.000 0.001 0.000 1.252 76 F HN 0.260 nan 8.300 nan 0.000 0.550 77 I N 2.068 122.769 120.570 0.218 0.000 2.668 77 I HA 0.134 4.342 4.170 0.063 0.000 0.285 77 I C 0.447 176.640 176.117 0.127 0.000 1.168 77 I CA -0.172 61.206 61.300 0.129 0.000 1.424 77 I CB -0.051 38.018 38.000 0.115 0.000 1.377 77 I HN 0.592 nan 8.210 nan 0.000 0.560 78 A N 5.969 128.844 122.820 0.091 0.000 2.425 78 A HA 0.397 4.755 4.320 0.063 0.000 0.249 78 A C -0.171 177.468 177.584 0.091 0.000 1.084 78 A CA -0.322 51.770 52.037 0.091 0.000 0.781 78 A CB 0.145 19.188 19.000 0.072 0.000 1.019 78 A HN 0.812 nan 8.150 nan 0.000 0.490 79 N N 0.119 118.875 118.700 0.093 0.000 2.471 79 N HA 0.421 5.199 4.740 0.063 0.000 0.288 79 N C -0.865 174.697 175.510 0.088 0.000 1.220 79 N CA -0.653 52.449 53.050 0.087 0.000 0.893 79 N CB 0.733 39.268 38.487 0.081 0.000 1.256 79 N HN 0.724 nan 8.380 nan 0.000 0.534 80 E N -0.267 119.979 120.200 0.076 0.000 2.360 80 E HA 0.315 4.703 4.350 0.063 0.000 0.269 80 E C 0.591 177.245 176.600 0.090 0.000 1.022 80 E CA 0.334 56.779 56.400 0.075 0.000 0.887 80 E CB 0.451 30.182 29.700 0.052 0.000 0.990 80 E HN 0.815 nan 8.360 nan 0.000 0.426 81 G N 1.792 110.668 108.800 0.126 0.000 2.199 81 G HA2 -0.278 3.720 3.960 0.063 0.000 0.254 81 G HA3 -0.278 3.720 3.960 0.063 0.000 0.254 81 G C 0.347 175.411 174.900 0.272 0.000 0.982 81 G CA 0.076 45.291 45.100 0.192 0.000 0.632 81 G HN 0.425 nan 8.290 nan 0.000 0.529 82 V N 1.718 121.760 119.914 0.214 0.000 2.686 82 V HA 0.655 4.813 4.120 0.063 0.000 0.295 82 V C 0.494 176.771 176.094 0.305 0.000 1.055 82 V CA 0.032 62.440 62.300 0.180 0.000 1.050 82 V CB 1.286 33.179 31.823 0.117 0.000 0.984 82 V HN 0.448 nan 8.190 nan 0.000 0.482 83 H N 0.025 119.114 119.070 0.031 0.000 3.017 83 H HA 0.418 5.012 4.556 0.063 0.000 0.346 83 H C 0.031 175.362 175.328 0.005 0.000 1.286 83 H CA -0.588 55.472 56.048 0.021 0.000 1.120 83 H CB 1.185 30.958 29.762 0.018 0.000 1.860 83 H HN 0.740 nan 8.280 nan 0.000 0.542 84 T N -0.711 113.928 114.554 0.141 0.000 2.905 84 T HA 0.314 4.702 4.350 0.063 0.000 0.299 84 T C 1.327 176.055 174.700 0.047 0.000 1.024 84 T CA 0.975 63.108 62.100 0.055 0.000 1.151 84 T CB -0.033 68.854 68.868 0.031 0.000 0.987 84 T HN 1.161 nan 8.240 nan 0.000 0.535 85 G N 2.548 111.327 108.800 -0.034 0.000 2.199 85 G HA2 -0.226 3.772 3.960 0.063 0.000 0.254 85 G HA3 -0.226 3.772 3.960 0.063 0.000 0.254 85 G C 0.008 174.839 174.900 -0.115 0.000 0.982 85 G CA 0.266 45.318 45.100 -0.080 0.000 0.632 85 G HN 0.982 nan 8.290 nan 0.000 0.529 86 Q N -0.538 119.211 119.800 -0.085 0.000 2.299 86 Q HA 0.611 4.989 4.340 0.063 0.000 0.246 86 Q C -0.410 175.517 176.000 -0.121 0.000 0.935 86 Q CA -0.404 55.371 55.803 -0.047 0.000 0.887 86 Q CB 0.885 29.590 28.738 -0.055 0.000 1.223 86 Q HN 0.242 nan 8.270 nan 0.000 0.439 87 F N 1.427 121.337 119.950 -0.067 0.000 2.385 87 F HA 0.391 4.956 4.527 0.063 0.000 0.336 87 F C 0.267 175.988 175.800 -0.131 0.000 1.100 87 F CA -0.279 57.620 58.000 -0.168 0.000 1.116 87 F CB 0.786 39.681 39.000 -0.177 0.000 1.166 87 F HN 0.292 nan 8.300 nan 0.000 0.511 88 I N 3.415 123.923 120.570 -0.103 0.000 2.509 88 I HA 0.351 4.559 4.170 0.063 0.000 0.293 88 I C -1.331 174.658 176.117 -0.213 0.000 1.020 88 I CA -0.886 60.396 61.300 -0.030 0.000 1.088 88 I CB 1.979 39.998 38.000 0.032 0.000 1.267 88 I HN 0.483 nan 8.210 nan 0.000 0.430 89 Y N 3.654 123.955 120.300 0.002 0.000 2.442 89 Y HA 0.698 5.285 4.550 0.063 0.000 0.344 89 Y C -0.062 175.826 175.900 -0.020 0.000 0.976 89 Y CA -1.072 57.009 58.100 -0.031 0.000 1.040 89 Y CB 2.201 40.645 38.460 -0.027 0.000 1.228 89 Y HN 0.545 nan 8.280 nan 0.000 0.451 90 A N 2.457 125.363 122.820 0.144 0.000 2.410 90 A HA 0.874 5.231 4.320 0.063 0.000 0.289 90 A C -0.053 177.565 177.584 0.056 0.000 1.200 90 A CA 0.060 52.138 52.037 0.068 0.000 0.751 90 A CB 0.479 19.494 19.000 0.026 0.000 1.161 90 A HN 1.289 nan 8.150 nan 0.000 0.459 91 G N 1.064 109.871 108.800 0.012 0.000 2.369 91 G HA2 0.141 4.139 3.960 0.063 0.000 0.295 91 G HA3 0.141 4.139 3.960 0.063 0.000 0.295 91 G C 0.211 175.071 174.900 -0.068 0.000 1.298 91 G CA -0.234 44.853 45.100 -0.022 0.000 0.940 91 G HN 0.521 nan 8.290 nan 0.000 0.536 92 K N -0.367 119.966 120.400 -0.111 0.000 2.063 92 K HA -0.054 4.304 4.320 0.063 0.000 0.208 92 K C 1.531 178.029 176.600 -0.170 0.000 1.048 92 K CA 1.605 57.808 56.287 -0.140 0.000 0.928 92 K CB -0.090 32.298 32.500 -0.187 0.000 0.713 92 K HN 0.163 nan 8.250 nan 0.000 0.442 93 K N -0.151 120.109 120.400 -0.233 0.000 2.455 93 K HA 0.258 4.616 4.320 0.063 0.000 0.206 93 K C -0.624 175.718 176.600 -0.431 0.000 1.027 93 K CA -0.205 55.881 56.287 -0.335 0.000 1.113 93 K CB 1.126 33.383 32.500 -0.404 0.000 0.850 93 K HN 0.132 nan 8.250 nan 0.000 0.503 94 A N 0.998 123.660 122.820 -0.263 0.000 2.507 94 A HA 0.235 4.593 4.320 0.063 0.000 0.235 94 A C 0.418 177.892 177.584 -0.185 0.000 1.070 94 A CA -0.056 51.841 52.037 -0.233 0.000 0.768 94 A CB 0.018 18.972 19.000 -0.077 0.000 1.011 94 A HN 0.391 nan 8.150 nan 0.000 0.502 95 S N 1.144 116.704 115.700 -0.233 0.000 2.576 95 S HA 0.401 4.909 4.470 0.063 0.000 0.276 95 S C -0.085 174.475 174.600 -0.066 0.000 1.339 95 S CA -0.572 57.553 58.200 -0.125 0.000 1.039 95 S CB 0.329 63.438 63.200 -0.151 0.000 0.902 95 S HN 0.523 nan 8.310 nan 0.000 0.516 96 L N 3.042 124.241 121.223 -0.040 0.000 2.382 96 L HA 0.309 4.687 4.340 0.063 0.000 0.259 96 L C 0.420 177.288 176.870 -0.003 0.000 1.291 96 L CA 0.059 54.888 54.840 -0.017 0.000 1.176 96 L CB -1.304 40.746 42.059 -0.014 0.000 1.373 96 L HN 0.680 nan 8.230 nan 0.000 0.426 97 N N 0.190 118.898 118.700 0.014 0.000 2.265 97 N HA 0.423 5.201 4.740 0.063 0.000 0.300 97 N C -0.830 174.706 175.510 0.043 0.000 1.148 97 N CA -0.976 52.092 53.050 0.029 0.000 0.772 97 N CB 2.824 41.340 38.487 0.049 0.000 1.434 97 N HN -0.033 nan 8.380 nan 0.000 0.481 98 V N 1.343 121.281 119.914 0.041 0.000 2.599 98 V HA 0.184 4.342 4.120 0.063 0.000 0.300 98 V C 1.310 177.442 176.094 0.062 0.000 1.034 98 V CA 1.605 63.933 62.300 0.047 0.000 1.115 98 V CB 0.380 32.227 31.823 0.040 0.000 0.934 98 V HN 1.134 nan 8.190 nan 0.000 0.485 99 G N 4.166 113.006 108.800 0.068 0.000 2.213 99 G HA2 -0.201 3.797 3.960 0.063 0.000 0.226 99 G HA3 -0.201 3.797 3.960 0.063 0.000 0.226 99 G C 0.091 175.040 174.900 0.081 0.000 0.992 99 G CA -0.087 45.061 45.100 0.079 0.000 0.632 99 G HN 0.627 nan 8.290 nan 0.000 0.511 100 N N 0.035 118.785 118.700 0.084 0.000 2.487 100 N HA 0.626 5.404 4.740 0.063 0.000 0.292 100 N C -0.134 175.404 175.510 0.046 0.000 1.108 100 N CA -0.230 52.875 53.050 0.093 0.000 0.956 100 N CB 2.024 40.581 38.487 0.115 0.000 1.176 100 N HN 0.211 nan 8.380 nan 0.000 0.484 101 V N 2.396 122.326 119.914 0.028 0.000 2.495 101 V HA 0.669 4.827 4.120 0.063 0.000 0.298 101 V C -0.515 175.578 176.094 -0.003 0.000 1.031 101 V CA -0.673 61.626 62.300 -0.003 0.000 0.871 101 V CB 1.016 32.807 31.823 -0.054 0.000 0.988 101 V HN 0.424 nan 8.190 nan 0.000 0.432 102 L N 4.359 125.578 121.223 -0.006 0.000 2.838 102 L HA 0.610 4.988 4.340 0.063 0.000 0.266 102 L C -2.941 173.921 176.870 -0.014 0.000 1.040 102 L CA -1.690 53.138 54.840 -0.020 0.000 0.906 102 L CB 1.510 43.548 42.059 -0.035 0.000 1.501 102 L HN 0.296 nan 8.230 nan 0.000 0.407 103 P HA 0.225 nan 4.420 nan 0.000 0.269 103 P C 0.869 178.157 177.300 -0.020 0.000 1.215 103 P CA -0.184 62.907 63.100 -0.016 0.000 0.780 103 P CB 0.512 32.196 31.700 -0.026 0.000 0.898 104 L N 1.488 122.718 121.223 0.011 0.000 2.131 104 L HA -0.133 4.245 4.340 0.063 0.000 0.210 104 L C 2.508 179.301 176.870 -0.128 0.000 1.092 104 L CA 1.962 56.828 54.840 0.044 0.000 0.759 104 L CB -1.528 40.635 42.059 0.173 0.000 0.903 104 L HN 0.568 nan 8.230 nan 0.000 0.435 105 G N 0.629 109.356 108.800 -0.122 0.000 2.440 105 G HA2 -0.305 3.693 3.960 0.063 0.000 0.218 105 G HA3 -0.305 3.693 3.960 0.063 0.000 0.218 105 G C 1.759 176.514 174.900 -0.241 0.000 1.154 105 G CA 1.142 46.129 45.100 -0.189 0.000 0.767 105 G HN 0.538 nan 8.290 nan 0.000 0.552 106 S N -0.562 115.038 115.700 -0.166 0.000 2.522 106 S HA 0.193 4.701 4.470 0.063 0.000 0.227 106 S C 0.831 175.339 174.600 -0.154 0.000 0.986 106 S CA -0.015 58.101 58.200 -0.140 0.000 0.929 106 S CB -0.005 63.133 63.200 -0.103 0.000 0.769 106 S HN 0.047 nan 8.310 nan 0.000 0.529 107 V N 4.756 124.547 119.914 -0.204 0.000 2.649 107 V HA 0.347 4.505 4.120 0.063 0.000 0.292 107 V C -2.010 174.002 176.094 -0.137 0.000 1.055 107 V CA -2.068 60.162 62.300 -0.116 0.000 1.023 107 V CB 0.907 32.727 31.823 -0.006 0.000 0.992 107 V HN 0.303 nan 8.190 nan 0.000 0.480 108 P HA 0.202 nan 4.420 nan 0.000 0.275 108 P C -0.344 177.063 177.300 0.178 0.000 1.228 108 P CA -0.430 62.700 63.100 0.051 0.000 0.786 108 P CB 0.675 32.395 31.700 0.032 0.000 0.927 109 E N 0.645 120.989 120.200 0.240 0.000 2.413 109 E HA 0.282 4.670 4.350 0.063 0.000 0.263 109 E C 1.016 177.671 176.600 0.092 0.000 1.015 109 E CA 0.585 57.103 56.400 0.197 0.000 0.916 109 E CB -0.165 29.606 29.700 0.118 0.000 0.947 109 E HN 0.810 nan 8.360 nan 0.000 0.440 110 G N 2.308 111.138 108.800 0.051 0.000 2.132 110 G HA2 -0.250 3.748 3.960 0.063 0.000 0.228 110 G HA3 -0.250 3.748 3.960 0.063 0.000 0.228 110 G C 0.138 175.063 174.900 0.042 0.000 1.000 110 G CA 0.279 45.400 45.100 0.035 0.000 0.693 110 G HN 0.632 nan 8.290 nan 0.000 0.515 111 T N -1.240 113.351 114.554 0.063 0.000 2.807 111 T HA 0.728 5.116 4.350 0.063 0.000 0.279 111 T C 0.302 175.042 174.700 0.067 0.000 0.993 111 T CA -0.887 61.246 62.100 0.055 0.000 0.970 111 T CB 2.110 71.010 68.868 0.054 0.000 0.950 111 T HN 0.452 nan 8.240 nan 0.000 0.441 112 I N 3.063 123.662 120.570 0.050 0.000 2.618 112 I HA 0.340 4.548 4.170 0.063 0.000 0.284 112 I C 0.013 176.180 176.117 0.083 0.000 1.146 112 I CA -0.002 61.343 61.300 0.074 0.000 1.425 112 I CB 0.717 38.717 38.000 -0.001 0.000 1.383 112 I HN 0.451 nan 8.210 nan 0.000 0.562 113 V N 5.018 124.999 119.914 0.111 0.000 3.074 113 V HA 0.703 4.861 4.120 0.063 0.000 0.314 113 V C -0.266 175.898 176.094 0.116 0.000 1.117 113 V CA -0.413 61.946 62.300 0.098 0.000 1.014 113 V CB 2.382 34.259 31.823 0.090 0.000 1.057 113 V HN 0.893 nan 8.190 nan 0.000 0.438 114 S N 0.517 116.274 115.700 0.096 0.000 2.671 114 S HA 0.526 5.034 4.470 0.063 0.000 0.277 114 S C -0.533 174.111 174.600 0.073 0.000 1.165 114 S CA -0.649 57.607 58.200 0.093 0.000 0.822 114 S CB 1.747 65.008 63.200 0.103 0.000 1.150 114 S HN 0.827 nan 8.310 nan 0.000 0.479 115 N N -0.380 118.360 118.700 0.066 0.000 2.725 115 N HA -0.113 4.665 4.740 0.063 0.000 0.251 115 N C -0.651 174.890 175.510 0.052 0.000 1.031 115 N CA 0.786 53.871 53.050 0.060 0.000 0.720 115 N CB -1.608 36.920 38.487 0.069 0.000 0.930 115 N HN 0.623 nan 8.380 nan 0.000 0.543 116 V N 0.520 120.462 119.914 0.047 0.000 2.546 116 V HA 0.103 4.261 4.120 0.063 0.000 0.284 116 V C 1.038 177.155 176.094 0.038 0.000 1.050 116 V CA -0.610 61.716 62.300 0.044 0.000 0.981 116 V CB 1.427 33.276 31.823 0.043 0.000 0.990 116 V HN 0.155 nan 8.190 nan 0.000 0.474 117 E N 3.229 123.451 120.200 0.036 0.000 2.384 117 E HA 0.066 4.454 4.350 0.063 0.000 0.266 117 E C 0.434 177.051 176.600 0.029 0.000 1.012 117 E CA -0.107 56.313 56.400 0.032 0.000 0.901 117 E CB 1.254 30.973 29.700 0.031 0.000 0.967 117 E HN 0.658 nan 8.360 nan 0.000 0.435 118 E N 2.024 122.238 120.200 0.025 0.000 2.046 118 E HA -0.090 4.298 4.350 0.063 0.000 0.190 118 E C -0.147 176.465 176.600 0.021 0.000 0.982 118 E CA 1.072 57.484 56.400 0.021 0.000 0.800 118 E CB 0.309 30.019 29.700 0.017 0.000 0.756 118 E HN 0.305 nan 8.360 nan 0.000 0.449 119 K N 0.831 121.243 120.400 0.021 0.000 2.371 119 K HA 0.338 4.696 4.320 0.063 0.000 0.251 119 K C -2.751 173.863 176.600 0.023 0.000 0.934 119 K CA -2.349 53.950 56.287 0.020 0.000 0.798 119 K CB 1.913 34.423 32.500 0.017 0.000 1.204 119 K HN -0.173 nan 8.250 nan 0.000 0.427 120 P HA -0.094 nan 4.420 nan 0.000 0.261 120 P C 0.659 177.974 177.300 0.026 0.000 1.183 120 P CA 1.076 64.191 63.100 0.025 0.000 0.761 120 P CB 0.344 32.059 31.700 0.025 0.000 0.785 121 G N 3.561 112.378 108.800 0.029 0.000 2.195 121 G HA2 -0.236 3.762 3.960 0.063 0.000 0.246 121 G HA3 -0.236 3.762 3.960 0.063 0.000 0.246 121 G C 0.620 175.537 174.900 0.029 0.000 0.984 121 G CA 0.158 45.276 45.100 0.030 0.000 0.633 121 G HN 0.435 nan 8.290 nan 0.000 0.525 122 D N 0.317 120.734 120.400 0.028 0.000 2.363 122 D HA 0.225 4.903 4.640 0.063 0.000 0.220 122 D C 1.868 178.188 176.300 0.034 0.000 0.994 122 D CA 0.787 54.804 54.000 0.027 0.000 0.890 122 D CB -0.098 40.716 40.800 0.023 0.000 0.906 122 D HN 0.707 nan 8.370 nan 0.000 0.530 123 R N -2.410 118.114 120.500 0.040 0.000 3.296 123 R HA -0.067 4.310 4.340 0.063 0.000 0.488 123 R C 0.463 176.797 176.300 0.056 0.000 0.695 123 R CA 0.507 56.639 56.100 0.053 0.000 1.396 123 R CB -1.850 28.488 30.300 0.062 0.000 2.084 123 R HN 0.280 nan 8.270 nan 0.000 0.427 124 G N -0.943 107.885 108.800 0.047 0.000 2.873 124 G HA2 0.420 4.418 3.960 0.063 0.000 0.507 124 G HA3 0.420 4.418 3.960 0.063 0.000 0.507 124 G C -0.098 174.827 174.900 0.042 0.000 1.440 124 G CA 0.001 45.130 45.100 0.048 0.000 1.016 124 G HN 0.354 nan 8.290 nan 0.000 0.615 125 A N 2.237 125.079 122.820 0.036 0.000 1.995 125 A HA 0.750 5.108 4.320 0.063 0.000 0.200 125 A C 0.935 178.537 177.584 0.030 0.000 1.566 125 A CA 0.650 52.705 52.037 0.030 0.000 0.895 125 A CB 0.039 19.054 19.000 0.024 0.000 1.046 125 A HN 1.015 nan 8.150 nan 0.000 0.523 126 L N -0.078 121.163 121.223 0.030 0.000 2.307 126 L HA 0.626 5.004 4.340 0.063 0.000 0.282 126 L C 0.355 177.243 176.870 0.030 0.000 1.051 126 L CA -0.204 54.650 54.840 0.024 0.000 0.804 126 L CB 1.244 43.314 42.059 0.019 0.000 1.197 126 L HN 0.622 nan 8.230 nan 0.000 0.431 127 A N 2.892 125.723 122.820 0.019 0.000 1.641 127 A HA -0.138 4.220 4.320 0.063 0.000 0.211 127 A C 0.446 178.058 177.584 0.046 0.000 1.300 127 A CA 1.199 53.245 52.037 0.015 0.000 0.653 127 A CB -0.921 18.082 19.000 0.005 0.000 1.164 127 A HN 1.064 nan 8.150 nan 0.000 0.206 128 R N 0.111 120.642 120.500 0.051 0.000 3.720 128 R HA 0.330 4.708 4.340 0.063 0.000 0.030 128 R C 0.920 177.249 176.300 0.048 0.000 0.818 128 R CA 0.385 56.511 56.100 0.044 0.000 2.884 128 R CB -0.658 29.660 30.300 0.029 0.000 0.974 128 R HN 1.980 nan 8.270 nan 0.000 0.518 129 A N 1.316 124.163 122.820 0.044 0.000 2.296 129 A HA 0.453 4.811 4.320 0.063 0.000 0.264 129 A C -0.052 177.569 177.584 0.062 0.000 1.097 129 A CA 0.309 52.375 52.037 0.048 0.000 0.811 129 A CB 0.257 19.281 19.000 0.040 0.000 1.072 129 A HN 0.443 nan 8.150 nan 0.000 0.495 130 S N -0.085 115.653 115.700 0.064 0.000 2.544 130 S HA 0.403 4.910 4.470 0.063 0.000 0.290 130 S C 1.120 175.769 174.600 0.081 0.000 1.276 130 S CA 0.090 58.333 58.200 0.072 0.000 1.075 130 S CB 0.102 63.342 63.200 0.067 0.000 0.849 130 S HN 2.504 nan 8.310 nan 0.000 0.494 131 G N 2.685 111.545 108.800 0.099 0.000 2.203 131 G HA2 -0.283 3.715 3.960 0.063 0.000 0.263 131 G HA3 -0.283 3.715 3.960 0.063 0.000 0.263 131 G C -0.177 174.842 174.900 0.198 0.000 1.012 131 G CA 0.426 45.604 45.100 0.130 0.000 0.749 131 G HN 0.837 nan 8.290 nan 0.000 0.512 132 N N -0.579 118.217 118.700 0.161 0.000 2.477 132 N HA 0.817 5.595 4.740 0.063 0.000 0.284 132 N C -0.398 175.233 175.510 0.202 0.000 1.182 132 N CA -0.080 53.041 53.050 0.118 0.000 0.949 132 N CB 1.054 39.550 38.487 0.015 0.000 1.204 132 N HN 0.579 nan 8.380 nan 0.000 0.526 133 Y N -3.261 117.056 120.300 0.028 0.000 2.565 133 Y HA 0.580 5.168 4.550 0.063 0.000 0.330 133 Y C -1.445 174.469 175.900 0.024 0.000 1.150 133 Y CA -1.271 56.846 58.100 0.028 0.000 1.055 133 Y CB 0.097 38.573 38.460 0.027 0.000 1.337 133 Y HN 0.211 nan 8.280 nan 0.000 0.457 134 V N 3.719 123.707 119.914 0.123 0.000 2.863 134 V HA 0.537 4.695 4.120 0.063 0.000 0.307 134 V C -0.267 175.941 176.094 0.191 0.000 1.061 134 V CA -0.852 61.492 62.300 0.072 0.000 1.024 134 V CB 1.657 33.514 31.823 0.058 0.000 1.049 134 V HN 0.712 nan 8.190 nan 0.000 0.471 135 I N 4.469 125.114 120.570 0.125 0.000 2.447 135 I HA 0.426 4.634 4.170 0.063 0.000 0.287 135 I C -0.576 175.567 176.117 0.042 0.000 1.023 135 I CA -0.394 60.978 61.300 0.119 0.000 1.083 135 I CB 1.764 39.846 38.000 0.136 0.000 1.245 135 I HN 0.396 nan 8.210 nan 0.000 0.434 136 I N 6.624 127.206 120.570 0.020 0.000 2.363 136 I HA 0.196 4.404 4.170 0.063 0.000 0.292 136 I C 1.058 177.089 176.117 -0.143 0.000 1.075 136 I CA 0.025 61.280 61.300 -0.075 0.000 1.333 136 I CB 0.438 38.402 38.000 -0.061 0.000 1.415 136 I HN 0.609 nan 8.210 nan 0.000 0.502 137 I N 4.294 124.770 120.570 -0.156 0.000 2.339 137 I HA 0.159 4.367 4.170 0.063 0.000 0.245 137 I C 1.350 177.359 176.117 -0.180 0.000 1.096 137 I CA 0.415 61.649 61.300 -0.110 0.000 1.408 137 I CB -0.223 37.737 38.000 -0.066 0.000 1.092 137 I HN 0.644 nan 8.210 nan 0.000 0.423 138 G N -1.013 107.617 108.800 -0.283 0.000 2.563 138 G HA2 0.615 4.613 3.960 0.063 0.000 0.302 138 G HA3 0.615 4.613 3.960 0.063 0.000 0.302 138 G C -0.726 173.932 174.900 -0.404 0.000 1.301 138 G CA -0.212 44.749 45.100 -0.232 0.000 0.965 138 G HN 0.086 nan 8.290 nan 0.000 0.480 139 H N 0.040 119.115 119.070 0.009 0.000 4.855 139 H HA 0.281 4.875 4.556 0.063 0.000 0.100 139 H C 0.653 175.985 175.328 0.006 0.000 1.272 139 H CA 0.264 56.317 56.048 0.007 0.000 0.815 139 H CB 0.319 30.084 29.762 0.006 0.000 1.345 139 H HN 0.599 nan 8.280 nan 0.000 0.139 140 N N -0.061 118.743 118.700 0.173 0.000 6.983 140 N HA -0.101 4.677 4.740 0.063 0.000 0.425 140 N C -2.785 172.769 175.510 0.072 0.000 0.942 140 N CA 0.148 53.252 53.050 0.089 0.000 1.253 140 N CB -1.435 37.084 38.487 0.053 0.000 0.831 140 N HN 0.204 nan 8.380 nan 0.000 0.241 141 P HA 0.245 nan 4.420 nan 0.000 0.273 141 P C -1.177 176.142 177.300 0.032 0.000 1.319 141 P CA 0.700 63.812 63.100 0.021 0.000 0.885 141 P CB -0.505 31.201 31.700 0.009 0.000 1.015 142 D N 2.018 122.445 120.400 0.046 0.000 2.392 142 D HA 0.078 4.756 4.640 0.063 0.000 0.228 142 D C 1.186 177.506 176.300 0.033 0.000 1.074 142 D CA -0.360 53.667 54.000 0.045 0.000 0.838 142 D CB 1.131 41.969 40.800 0.064 0.000 1.067 142 D HN 0.243 nan 8.370 nan 0.000 0.511 143 E N 1.663 121.876 120.200 0.022 0.000 2.072 143 E HA -0.166 4.222 4.350 0.063 0.000 0.191 143 E C 1.089 177.703 176.600 0.022 0.000 0.985 143 E CA 0.741 57.152 56.400 0.018 0.000 0.801 143 E CB 0.169 29.877 29.700 0.014 0.000 0.750 143 E HN 0.406 nan 8.360 nan 0.000 0.452 144 N N 0.637 119.351 118.700 0.024 0.000 2.135 144 N HA -0.005 4.772 4.740 0.063 0.000 0.186 144 N C 0.196 175.723 175.510 0.028 0.000 1.027 144 N CA 1.085 54.149 53.050 0.022 0.000 0.849 144 N CB 0.236 38.734 38.487 0.019 0.000 1.002 144 N HN 0.034 nan 8.380 nan 0.000 0.425 145 K N -0.271 120.151 120.400 0.037 0.000 2.542 145 K HA 0.282 4.640 4.320 0.063 0.000 0.259 145 K C -1.221 175.417 176.600 0.062 0.000 0.932 145 K CA -0.521 55.790 56.287 0.039 0.000 0.820 145 K CB 2.412 34.927 32.500 0.026 0.000 1.345 145 K HN -0.009 nan 8.250 nan 0.000 0.432 146 T N -0.356 114.239 114.554 0.068 0.000 2.779 146 T HA 0.480 4.868 4.350 0.063 0.000 0.280 146 T C -0.245 174.460 174.700 0.007 0.000 0.987 146 T CA -1.046 61.102 62.100 0.079 0.000 0.966 146 T CB 1.078 70.055 68.868 0.182 0.000 0.933 146 T HN 0.389 nan 8.240 nan 0.000 0.442 147 R N 2.174 122.641 120.500 -0.055 0.000 2.255 147 R HA 0.656 5.034 4.340 0.063 0.000 0.326 147 R C -0.920 175.332 176.300 -0.080 0.000 0.986 147 R CA -0.794 55.273 56.100 -0.054 0.000 0.847 147 R CB 1.711 31.979 30.300 -0.053 0.000 1.111 147 R HN 0.543 nan 8.270 nan 0.000 0.452 148 V N 2.858 122.746 119.914 -0.043 0.000 2.735 148 V HA 0.472 4.630 4.120 0.063 0.000 0.310 148 V C -0.190 175.890 176.094 -0.024 0.000 1.061 148 V CA -1.110 61.171 62.300 -0.032 0.000 0.913 148 V CB 2.120 33.940 31.823 -0.005 0.000 1.005 148 V HN 0.704 nan 8.190 nan 0.000 0.428 149 R N 3.863 124.352 120.500 -0.019 0.000 2.295 149 R HA 0.578 4.956 4.340 0.063 0.000 0.324 149 R C -1.035 175.244 176.300 -0.035 0.000 0.968 149 R CA -0.595 55.493 56.100 -0.021 0.000 0.837 149 R CB 0.874 31.169 30.300 -0.009 0.000 1.133 149 R HN 0.607 nan 8.270 nan 0.000 0.450 150 L N 5.845 127.037 121.223 -0.052 0.000 2.468 150 L HA 0.305 4.683 4.340 0.063 0.000 0.254 150 L C -1.113 175.667 176.870 -0.150 0.000 1.171 150 L CA -2.167 52.627 54.840 -0.076 0.000 0.809 150 L CB 0.897 42.925 42.059 -0.052 0.000 1.155 150 L HN 0.651 nan 8.230 nan 0.000 0.473 151 P HA -0.124 nan 4.420 nan 0.000 0.219 151 P C 1.325 178.518 177.300 -0.178 0.000 1.146 151 P CA 1.222 64.147 63.100 -0.291 0.000 0.808 151 P CB 0.192 31.733 31.700 -0.265 0.000 0.779 152 S N -1.336 114.303 115.700 -0.103 0.000 2.453 152 S HA 0.136 4.644 4.470 0.063 0.000 0.231 152 S C 1.822 176.388 174.600 -0.057 0.000 1.005 152 S CA 0.958 59.119 58.200 -0.065 0.000 0.949 152 S CB -1.326 61.850 63.200 -0.040 0.000 0.774 152 S HN 0.345 nan 8.310 nan 0.000 0.510 153 G N 0.655 109.414 108.800 -0.068 0.000 2.176 153 G HA2 -0.031 3.967 3.960 0.063 0.000 0.232 153 G HA3 -0.031 3.967 3.960 0.063 0.000 0.232 153 G C 0.169 175.051 174.900 -0.030 0.000 0.986 153 G CA -0.120 44.953 45.100 -0.045 0.000 0.643 153 G HN 1.194 nan 8.290 nan 0.000 0.522 154 A N -0.124 122.678 122.820 -0.030 0.000 2.371 154 A HA 0.714 5.072 4.320 0.063 0.000 0.257 154 A C 0.334 177.906 177.584 -0.021 0.000 1.089 154 A CA 0.243 52.268 52.037 -0.020 0.000 0.794 154 A CB 0.451 19.440 19.000 -0.017 0.000 1.029 154 A HN 0.343 nan 8.150 nan 0.000 0.488 155 K N 1.649 122.040 120.400 -0.015 0.000 2.234 155 K HA 0.360 4.718 4.320 0.063 0.000 0.277 155 K C -0.433 176.159 176.600 -0.012 0.000 1.038 155 K CA 0.147 56.425 56.287 -0.015 0.000 0.888 155 K CB 1.205 33.697 32.500 -0.014 0.000 1.091 155 K HN 0.594 nan 8.250 nan 0.000 0.467 156 K N 1.755 122.148 120.400 -0.012 0.000 2.221 156 K HA 0.407 4.765 4.320 0.063 0.000 0.258 156 K C -0.967 175.631 176.600 -0.004 0.000 0.944 156 K CA -0.855 55.429 56.287 -0.006 0.000 0.823 156 K CB 1.824 34.322 32.500 -0.003 0.000 1.113 156 K HN 0.205 nan 8.250 nan 0.000 0.431 157 V N 5.607 125.521 119.914 -0.000 0.000 2.348 157 V HA 0.393 4.551 4.120 0.063 0.000 0.270 157 V C -0.031 176.069 176.094 0.010 0.000 1.037 157 V CA -0.438 61.865 62.300 0.004 0.000 0.872 157 V CB 0.462 32.288 31.823 0.004 0.000 1.002 157 V HN 0.640 nan 8.190 nan 0.000 0.464 158 I N 3.159 123.739 120.570 0.017 0.000 2.934 158 I HA 0.424 4.632 4.170 0.063 0.000 0.306 158 I C 0.452 176.588 176.117 0.032 0.000 1.110 158 I CA -0.659 60.654 61.300 0.023 0.000 1.019 158 I CB 2.806 40.821 38.000 0.025 0.000 1.227 158 I HN 0.652 nan 8.210 nan 0.000 0.434 159 S N 1.704 117.422 115.700 0.031 0.000 2.549 159 S HA 0.003 4.511 4.470 0.063 0.000 0.286 159 S C 1.080 175.706 174.600 0.042 0.000 1.314 159 S CA -0.179 58.041 58.200 0.033 0.000 1.062 159 S CB 0.951 64.166 63.200 0.027 0.000 0.865 159 S HN 0.754 nan 8.310 nan 0.000 0.498 160 S N 0.984 116.711 115.700 0.047 0.000 2.474 160 S HA -0.117 4.390 4.470 0.063 0.000 0.235 160 S C 0.802 175.418 174.600 0.027 0.000 0.997 160 S CA 0.751 58.981 58.200 0.050 0.000 0.949 160 S CB -0.447 62.776 63.200 0.037 0.000 0.766 160 S HN 0.819 nan 8.310 nan 0.000 0.517 161 D N 2.178 122.593 120.400 0.024 0.000 2.363 161 D HA 0.194 4.872 4.640 0.063 0.000 0.220 161 D C 0.734 177.047 176.300 0.021 0.000 0.994 161 D CA 0.503 54.513 54.000 0.018 0.000 0.890 161 D CB -0.061 40.751 40.800 0.021 0.000 0.906 161 D HN 0.566 nan 8.370 nan 0.000 0.530 162 A N 1.579 124.416 122.820 0.028 0.000 2.454 162 A HA 0.192 4.550 4.320 0.063 0.000 0.260 162 A C 0.539 178.141 177.584 0.030 0.000 1.106 162 A CA -0.185 51.870 52.037 0.031 0.000 0.780 162 A CB 0.312 19.335 19.000 0.037 0.000 1.044 162 A HN 0.032 nan 8.150 nan 0.000 0.498 163 R N 1.152 121.667 120.500 0.026 0.000 2.582 163 R HA 0.548 4.926 4.340 0.063 0.000 0.271 163 R C 0.521 176.839 176.300 0.029 0.000 1.078 163 R CA 0.527 56.639 56.100 0.021 0.000 1.127 163 R CB 1.070 31.378 30.300 0.013 0.000 1.038 163 R HN 0.857 nan 8.270 nan 0.000 0.500 164 G N -0.001 108.817 108.800 0.029 0.000 2.684 164 G HA2 0.465 4.463 3.960 0.063 0.000 0.290 164 G HA3 0.465 4.463 3.960 0.063 0.000 0.290 164 G C -1.519 173.401 174.900 0.034 0.000 1.425 164 G CA -0.586 44.537 45.100 0.039 0.000 0.822 164 G HN 0.337 nan 8.290 nan 0.000 0.482 165 V N 0.956 120.896 119.914 0.044 0.000 2.483 165 V HA 0.437 4.595 4.120 0.063 0.000 0.295 165 V C 0.326 176.453 176.094 0.055 0.000 1.035 165 V CA -0.666 61.660 62.300 0.044 0.000 0.896 165 V CB 1.512 33.365 31.823 0.050 0.000 0.986 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 I N 4.090 124.691 120.570 0.051 0.000 2.529 166 I HA 0.612 4.819 4.170 0.063 0.000 0.284 166 I C 0.977 177.127 176.117 0.055 0.000 1.082 166 I CA 0.824 62.155 61.300 0.052 0.000 1.406 166 I CB 0.687 38.712 38.000 0.042 0.000 1.405 166 I HN 0.959 nan 8.210 nan 0.000 0.548 167 G N 4.170 113.002 108.800 0.055 0.000 2.525 167 G HA2 -0.030 3.968 3.960 0.063 0.000 0.685 167 G HA3 -0.030 3.968 3.960 0.063 0.000 0.685 167 G C -1.102 173.837 174.900 0.065 0.000 1.290 167 G CA -1.023 44.105 45.100 0.047 0.000 0.915 167 G HN 0.494 nan 8.290 nan 0.000 0.548 168 V N 0.687 120.633 119.914 0.053 0.000 2.834 168 V HA 0.613 4.771 4.120 0.063 0.000 0.313 168 V C 1.286 177.433 176.094 0.088 0.000 1.060 168 V CA -0.796 61.559 62.300 0.090 0.000 0.989 168 V CB 1.649 33.506 31.823 0.057 0.000 1.041 168 V HN 0.729 nan 8.190 nan 0.000 0.459 169 I N 2.184 122.817 120.570 0.105 0.000 2.696 169 I HA 0.364 4.572 4.170 0.063 0.000 0.284 169 I C 0.925 177.094 176.117 0.086 0.000 1.129 169 I CA 0.097 61.453 61.300 0.093 0.000 1.410 169 I CB 0.963 39.018 38.000 0.092 0.000 1.399 169 I HN 0.794 nan 8.210 nan 0.000 0.579 170 A N 3.931 126.801 122.820 0.083 0.000 2.346 170 A HA 0.529 4.887 4.320 0.063 0.000 0.252 170 A C 1.092 178.724 177.584 0.080 0.000 1.089 170 A CA 0.385 52.469 52.037 0.079 0.000 0.797 170 A CB 0.067 19.118 19.000 0.085 0.000 1.047 170 A HN 1.228 nan 8.150 nan 0.000 0.494 171 G N -0.558 108.281 108.800 0.066 0.000 2.141 171 G HA2 0.078 4.076 3.960 0.063 0.000 0.231 171 G HA3 0.078 4.076 3.960 0.063 0.000 0.231 171 G C 0.801 175.728 174.900 0.045 0.000 0.984 171 G CA 0.445 45.578 45.100 0.055 0.000 0.660 171 G HN 1.891 nan 8.290 nan 0.000 0.525 172 G N -1.145 107.686 108.800 0.051 0.000 2.544 172 G HA2 0.545 4.543 3.960 0.063 0.000 0.242 172 G HA3 0.545 4.543 3.960 0.063 0.000 0.242 172 G C 1.441 176.363 174.900 0.037 0.000 1.247 172 G CA 1.329 46.460 45.100 0.053 0.000 0.840 172 G HN 1.892 nan 8.290 nan 0.000 0.578 173 G N 0.466 109.288 108.800 0.037 0.000 2.141 173 G HA2 -0.272 3.726 3.960 0.063 0.000 0.242 173 G HA3 -0.272 3.726 3.960 0.063 0.000 0.242 173 G C 1.283 176.192 174.900 0.015 0.000 0.982 173 G CA 0.701 45.817 45.100 0.026 0.000 0.662 173 G HN 0.752 nan 8.290 nan 0.000 0.527 174 R N -0.341 120.168 120.500 0.016 0.000 2.096 174 R HA 0.019 4.397 4.340 0.063 0.000 0.235 174 R C 2.625 178.928 176.300 0.004 0.000 1.127 174 R CA 1.749 57.852 56.100 0.005 0.000 0.968 174 R CB -0.247 30.058 30.300 0.009 0.000 0.861 174 R HN 0.439 nan 8.270 nan 0.000 0.440 175 V N 1.327 121.250 119.914 0.015 0.000 2.490 175 V HA -0.223 3.935 4.120 0.063 0.000 0.250 175 V C 1.437 177.537 176.094 0.010 0.000 1.061 175 V CA 1.747 64.056 62.300 0.014 0.000 1.064 175 V CB -0.465 31.372 31.823 0.025 0.000 0.670 175 V HN 0.262 nan 8.190 nan 0.000 0.461 176 D N 0.220 120.626 120.400 0.011 0.000 2.104 176 D HA -0.097 4.581 4.640 0.063 0.000 0.194 176 D C 1.161 177.463 176.300 0.003 0.000 0.994 176 D CA 1.223 55.230 54.000 0.010 0.000 0.830 176 D CB -0.112 40.694 40.800 0.011 0.000 0.959 176 D HN 0.435 nan 8.370 nan 0.000 0.452 177 K N 1.496 121.894 120.400 -0.003 0.000 2.205 177 K HA 0.285 4.643 4.320 0.063 0.000 0.279 177 K C -2.202 174.390 176.600 -0.013 0.000 1.027 177 K CA -1.416 54.866 56.287 -0.008 0.000 0.932 177 K CB 1.301 33.792 32.500 -0.014 0.000 1.032 177 K HN 0.056 nan 8.250 nan 0.000 0.466 178 P HA 0.133 nan 4.420 nan 0.000 0.279 178 P C 0.393 177.676 177.300 -0.027 0.000 1.252 178 P CA -0.424 62.667 63.100 -0.015 0.000 0.811 178 P CB 0.894 32.590 31.700 -0.006 0.000 1.035 179 L N 0.996 122.194 121.223 -0.041 0.000 2.093 179 L HA -0.106 4.272 4.340 0.063 0.000 0.208 179 L C 1.760 178.604 176.870 -0.042 0.000 1.085 179 L CA 0.855 55.659 54.840 -0.060 0.000 0.755 179 L CB -0.605 41.393 42.059 -0.101 0.000 0.904 179 L HN 0.405 nan 8.230 nan 0.000 0.435 180 L N -2.353 118.852 121.223 -0.030 0.000 5.174 180 L HA -0.310 4.067 4.340 0.063 0.000 0.420 180 L C 0.083 176.940 176.870 -0.023 0.000 0.973 180 L CA 1.012 55.839 54.840 -0.021 0.000 1.381 180 L CB -1.249 40.799 42.059 -0.017 0.000 1.819 180 L HN 0.327 nan 8.230 nan 0.000 0.645 181 K N -2.031 118.350 120.400 -0.032 0.000 2.532 181 K HA 0.656 5.014 4.320 0.063 0.000 0.265 181 K C 0.546 177.116 176.600 -0.050 0.000 0.948 181 K CA 0.212 56.476 56.287 -0.038 0.000 0.842 181 K CB 1.699 34.180 32.500 -0.032 0.000 1.392 181 K HN -0.067 nan 8.250 nan 0.000 0.436 182 A N 1.117 123.895 122.820 -0.070 0.000 1.930 182 A HA -0.031 4.326 4.320 0.063 0.000 0.217 182 A C 1.800 179.304 177.584 -0.133 0.000 1.175 182 A CA 2.032 54.014 52.037 -0.091 0.000 0.627 182 A CB -0.894 17.996 19.000 -0.183 0.000 0.815 182 A HN 0.859 nan 8.150 nan 0.000 0.443 183 G N -0.647 108.055 108.800 -0.163 0.000 2.408 183 G HA2 -0.190 3.808 3.960 0.063 0.000 0.217 183 G HA3 -0.190 3.808 3.960 0.063 0.000 0.217 183 G C 1.769 176.609 174.900 -0.100 0.000 1.150 183 G CA 0.729 45.725 45.100 -0.172 0.000 0.776 183 G HN 0.507 nan 8.290 nan 0.000 0.542 184 R N 0.387 120.882 120.500 -0.009 0.000 2.075 184 R HA 0.047 4.425 4.340 0.063 0.000 0.232 184 R C 3.035 179.297 176.300 -0.063 0.000 1.126 184 R CA 1.105 57.233 56.100 0.047 0.000 0.963 184 R CB -0.418 29.879 30.300 -0.005 0.000 0.858 184 R HN 0.345 nan 8.270 nan 0.000 0.435 185 A N 0.834 123.552 122.820 -0.171 0.000 1.902 185 A HA -0.168 4.190 4.320 0.063 0.000 0.217 185 A C 1.897 179.140 177.584 -0.568 0.000 1.181 185 A CA 1.083 52.838 52.037 -0.469 0.000 0.623 185 A CB -0.599 18.164 19.000 -0.396 0.000 0.818 185 A HN 0.168 nan 8.150 nan 0.000 0.443 186 F N 0.490 120.216 119.950 -0.374 0.000 2.065 186 F HA -0.233 4.332 4.527 0.063 0.000 0.298 186 F C 2.660 178.340 175.800 -0.199 0.000 1.112 186 F CA 1.948 59.820 58.000 -0.213 0.000 1.212 186 F CB -0.621 38.228 39.000 -0.251 0.000 0.975 186 F HN 0.403 nan 8.300 nan 0.000 0.476 187 H N -0.032 119.063 119.070 0.041 0.000 2.389 187 H HA -0.074 4.520 4.556 0.064 0.000 0.299 187 H C 2.075 177.366 175.328 -0.061 0.000 1.081 187 H CA 1.422 57.472 56.048 0.004 0.000 1.345 187 H CB -0.451 29.312 29.762 0.002 0.000 1.393 187 H HN 0.311 nan 8.280 nan 0.000 0.520 188 K N 0.477 120.839 120.400 -0.064 0.000 2.097 188 K HA -0.150 4.207 4.320 0.063 0.000 0.206 188 K C 1.931 178.444 176.600 -0.144 0.000 1.049 188 K CA 1.281 57.470 56.287 -0.163 0.000 0.933 188 K CB -0.159 32.153 32.500 -0.313 0.000 0.717 188 K HN 0.242 nan 8.250 nan 0.000 0.442 189 Y N 1.241 121.464 120.300 -0.129 0.000 2.293 189 Y HA -0.050 4.537 4.550 0.063 0.000 0.291 189 Y C 2.105 177.982 175.900 -0.038 0.000 1.137 189 Y CA 0.600 58.622 58.100 -0.130 0.000 1.202 189 Y CB -0.374 37.929 38.460 -0.262 0.000 0.990 189 Y HN -0.017 nan 8.280 nan 0.000 0.537 190 R N 0.112 120.672 120.500 0.100 0.000 2.120 190 R HA -0.126 4.252 4.340 0.063 0.000 0.234 190 R C 1.940 178.348 176.300 0.180 0.000 1.123 190 R CA 1.320 57.497 56.100 0.128 0.000 0.975 190 R CB -0.577 29.784 30.300 0.103 0.000 0.866 190 R HN 0.369 nan 8.270 nan 0.000 0.446 191 L N 0.202 121.497 121.223 0.120 0.000 2.265 191 L HA -0.093 4.285 4.340 0.063 0.000 0.215 191 L C 0.755 177.663 176.870 0.064 0.000 1.117 191 L CA 1.276 56.171 54.840 0.091 0.000 0.782 191 L CB -0.391 41.707 42.059 0.064 0.000 0.914 191 L HN 0.084 nan 8.230 nan 0.000 0.441 192 K N -0.563 119.887 120.400 0.083 0.000 2.279 192 K HA 0.474 4.832 4.320 0.063 0.000 0.238 192 K C -0.304 176.314 176.600 0.030 0.000 1.084 192 K CA -0.916 55.411 56.287 0.067 0.000 0.885 192 K CB 1.017 33.596 32.500 0.133 0.000 1.319 192 K HN -0.171 nan 8.250 nan 0.000 0.494 193 R N 1.692 122.214 120.500 0.038 0.000 2.870 193 R HA 0.301 4.679 4.340 0.063 0.000 0.254 193 R C -0.747 175.595 176.300 0.070 0.000 1.392 193 R CA -0.239 55.872 56.100 0.019 0.000 1.322 193 R CB -0.288 30.025 30.300 0.022 0.000 1.205 193 R HN 0.381 nan 8.270 nan 0.000 0.597 194 N N 0.187 118.931 118.700 0.072 0.000 2.504 194 N HA 0.114 4.892 4.740 0.063 0.000 0.268 194 N C -1.372 174.157 175.510 0.032 0.000 1.184 194 N CA -0.590 52.515 53.050 0.091 0.000 0.875 194 N CB 2.320 40.953 38.487 0.242 0.000 1.630 194 N HN 0.324 nan 8.380 nan 0.000 0.486 195 S N 0.226 115.894 115.700 -0.054 0.000 2.429 195 S HA 0.735 5.243 4.470 0.063 0.000 0.302 195 S C -0.993 173.474 174.600 -0.221 0.000 1.115 195 S CA -0.624 57.508 58.200 -0.114 0.000 1.095 195 S CB 0.756 63.903 63.200 -0.089 0.000 0.987 195 S HN 0.532 nan 8.310 nan 0.000 0.474 196 W N 2.100 123.235 121.300 -0.276 0.000 3.372 196 W HA 0.524 5.222 4.660 0.062 0.000 0.315 196 W C -2.673 173.710 176.519 -0.227 0.000 1.223 196 W CA -1.144 56.031 57.345 -0.282 0.000 1.202 196 W CB 1.714 30.806 29.460 -0.613 0.000 1.367 196 W HN 0.518 nan 8.180 nan 0.000 0.531 197 P HA 0.519 nan 4.420 nan 0.000 0.285 197 P C -1.463 175.918 177.300 0.135 0.000 1.285 197 P CA -0.714 62.689 63.100 0.505 0.000 0.854 197 P CB 1.676 33.699 31.700 0.538 0.000 1.180 198 K N 0.141 120.555 120.400 0.023 0.000 2.274 198 K HA 0.435 4.793 4.320 0.063 0.000 0.262 198 K C 0.202 176.764 176.600 -0.063 0.000 0.961 198 K CA -0.520 55.627 56.287 -0.233 0.000 0.833 198 K CB 1.567 33.682 32.500 -0.641 0.000 1.102 198 K HN 0.500 nan 8.250 nan 0.000 0.436 199 T N 0.804 115.327 114.554 -0.052 0.000 2.913 199 T HA 0.283 4.671 4.350 0.063 0.000 0.287 199 T C 0.291 174.934 174.700 -0.094 0.000 1.008 199 T CA -0.851 61.227 62.100 -0.037 0.000 1.067 199 T CB 0.697 69.560 68.868 -0.008 0.000 0.996 199 T HN 0.437 nan 8.240 nan 0.000 0.513 200 R N 1.767 122.214 120.500 -0.089 0.000 2.641 200 R HA 0.331 4.709 4.340 0.063 0.000 0.269 200 R C 1.783 177.952 176.300 -0.219 0.000 1.074 200 R CA -0.143 55.879 56.100 -0.130 0.000 1.133 200 R CB 0.120 30.368 30.300 -0.086 0.000 1.029 200 R HN 0.944 nan 8.270 nan 0.000 0.488 201 G N 0.806 109.412 108.800 -0.323 0.000 2.402 201 G HA2 -0.213 3.785 3.960 0.063 0.000 0.216 201 G HA3 -0.213 3.785 3.960 0.063 0.000 0.216 201 G C 1.365 176.204 174.900 -0.102 0.000 1.162 201 G CA 1.023 45.831 45.100 -0.485 0.000 0.777 201 G HN 0.481 nan 8.290 nan 0.000 0.539 202 V N -0.774 119.121 119.914 -0.030 0.000 2.490 202 V HA 0.050 4.208 4.120 0.063 0.000 0.250 202 V C 2.904 178.983 176.094 -0.024 0.000 1.061 202 V CA 1.880 64.178 62.300 -0.004 0.000 1.064 202 V CB -1.060 30.740 31.823 -0.039 0.000 0.670 202 V HN 0.381 nan 8.190 nan 0.000 0.461 203 A N 0.165 122.957 122.820 -0.046 0.000 1.972 203 A HA 0.081 4.439 4.320 0.063 0.000 0.219 203 A C 1.599 179.173 177.584 -0.017 0.000 1.169 203 A CA 1.429 53.445 52.037 -0.035 0.000 0.635 203 A CB -0.504 18.475 19.000 -0.036 0.000 0.810 203 A HN 0.541 nan 8.150 nan 0.000 0.446 204 M N 0.302 119.894 119.600 -0.012 0.000 2.157 204 M HA 0.156 4.674 4.480 0.063 0.000 0.304 204 M C -0.086 176.237 176.300 0.039 0.000 1.171 204 M CA -0.363 54.953 55.300 0.028 0.000 1.157 204 M CB -0.572 32.075 32.600 0.079 0.000 1.403 204 M HN 0.174 nan 8.290 nan 0.000 0.473 205 N N 2.125 120.853 118.700 0.048 0.000 2.467 205 N HA 0.208 4.986 4.740 0.063 0.000 0.262 205 N C -1.663 173.880 175.510 0.055 0.000 1.234 205 N CA -1.316 51.759 53.050 0.041 0.000 0.952 205 N CB 0.078 38.582 38.487 0.029 0.000 1.158 205 N HN 0.333 nan 8.380 nan 0.000 0.463 206 P HA -0.104 nan 4.420 nan 0.000 0.218 206 P C 1.098 178.410 177.300 0.020 0.000 1.149 206 P CA 1.063 64.186 63.100 0.038 0.000 0.817 206 P CB 0.257 31.974 31.700 0.029 0.000 0.785 207 V N 1.633 121.555 119.914 0.012 0.000 2.343 207 V HA -0.208 3.950 4.120 0.063 0.000 0.247 207 V C 2.271 178.351 176.094 -0.023 0.000 1.051 207 V CA 2.185 64.481 62.300 -0.006 0.000 1.036 207 V CB -1.393 30.428 31.823 -0.004 0.000 0.654 207 V HN 0.130 nan 8.190 nan 0.000 0.451 208 D N -1.775 118.628 120.400 0.004 0.000 2.149 208 D HA -0.033 4.645 4.640 0.063 0.000 0.201 208 D C 0.813 177.063 176.300 -0.084 0.000 0.972 208 D CA 1.134 55.134 54.000 -0.000 0.000 0.835 208 D CB 0.149 41.001 40.800 0.087 0.000 0.966 208 D HN 0.502 nan 8.370 nan 0.000 0.476 209 H N -1.813 117.230 119.070 -0.046 0.000 3.016 209 H HA 0.118 4.712 4.556 0.064 0.000 0.362 209 H C -1.735 173.528 175.328 -0.108 0.000 1.233 209 H CA -1.153 54.841 56.048 -0.089 0.000 1.124 209 H CB 2.993 32.713 29.762 -0.069 0.000 1.850 209 H HN -0.253 nan 8.280 nan 0.000 0.549 210 P HA -0.140 nan 4.420 nan 0.000 0.218 210 P C 0.949 178.249 177.300 -0.000 0.000 1.149 210 P CA 1.428 64.470 63.100 -0.097 0.000 0.817 210 P CB 0.413 32.004 31.700 -0.182 0.000 0.785 211 H N -0.317 118.812 119.070 0.099 0.000 2.495 211 H HA 0.155 4.749 4.556 0.063 0.000 0.287 211 H C 1.578 176.936 175.328 0.049 0.000 1.033 211 H CA 0.474 56.557 56.048 0.058 0.000 1.307 211 H CB -0.961 28.810 29.762 0.016 0.000 1.401 211 H HN 0.127 nan 8.280 nan 0.000 0.555 212 G N -0.404 108.491 108.800 0.158 0.000 2.651 212 G HA2 0.410 4.407 3.960 0.063 0.000 0.260 212 G HA3 0.410 4.407 3.960 0.063 0.000 0.260 212 G C 0.290 175.239 174.900 0.082 0.000 1.216 212 G CA 0.422 45.584 45.100 0.103 0.000 0.913 212 G HN 0.626 nan 8.290 nan 0.000 0.535 213 G N -1.983 106.854 108.800 0.061 0.000 2.712 213 G HA2 0.570 4.567 3.960 0.063 0.000 0.683 213 G HA3 0.570 4.567 3.960 0.063 0.000 0.683 213 G C 0.397 175.337 174.900 0.067 0.000 1.320 213 G CA 0.353 45.485 45.100 0.054 0.000 0.847 213 G HN 2.909 nan 8.290 nan 0.000 0.553 214 G N -0.627 108.213 108.800 0.066 0.000 2.895 214 G HA2 0.117 4.115 3.960 0.063 0.000 0.686 214 G HA3 0.117 4.115 3.960 0.063 0.000 0.686 214 G C 0.589 175.524 174.900 0.059 0.000 1.108 214 G CA 0.609 45.767 45.100 0.097 0.000 0.761 214 G HN 1.383 nan 8.290 nan 0.000 0.611 215 N N 0.334 119.064 118.700 0.051 0.000 2.025 215 N HA -0.086 4.692 4.740 0.063 0.000 0.194 215 N C 0.980 176.369 175.510 -0.201 0.000 1.044 215 N CA 1.500 54.498 53.050 -0.086 0.000 0.851 215 N CB -0.270 38.128 38.487 -0.148 0.000 1.036 215 N HN 0.765 nan 8.380 nan 0.000 0.422 216 H N 1.241 120.328 119.070 0.027 0.000 2.551 216 H HA 0.191 4.754 4.556 0.011 0.000 0.358 216 H C 0.200 175.431 175.328 -0.163 0.000 1.151 216 H CA -0.062 55.957 56.048 -0.049 0.000 1.374 216 H CB 0.735 30.519 29.762 0.036 0.000 1.473 216 H HN 0.174 nan 8.280 nan 0.000 0.574 217 Q N 2.038 121.703 119.800 -0.225 0.000 2.288 217 Q HA 0.247 4.625 4.340 0.063 0.000 0.254 217 Q C -0.470 175.168 176.000 -0.604 0.000 0.932 217 Q CA 0.007 55.659 55.803 -0.251 0.000 0.902 217 Q CB 0.803 29.444 28.738 -0.162 0.000 1.203 217 Q HN 0.537 nan 8.270 nan 0.000 0.415 218 H N 0.750 119.847 119.070 0.045 0.000 3.043 218 H HA 0.245 4.833 4.556 0.053 0.000 0.317 218 H C -1.110 174.236 175.328 0.029 0.000 1.321 218 H CA -0.607 55.459 56.048 0.030 0.000 1.243 218 H CB 0.696 30.481 29.762 0.038 0.000 1.924 218 H HN 0.518 nan 8.280 nan 0.000 0.527 219 I N 1.523 122.182 120.570 0.148 0.000 2.396 219 I HA 0.110 4.318 4.170 0.063 0.000 0.289 219 I C 1.678 177.874 176.117 0.132 0.000 1.056 219 I CA 0.237 61.608 61.300 0.118 0.000 1.365 219 I CB 1.100 39.120 38.000 0.033 0.000 1.407 219 I HN 0.832 nan 8.210 nan 0.000 0.509 220 G N 6.545 115.424 108.800 0.132 0.000 2.432 220 G HA2 -0.104 3.894 3.960 0.063 0.000 0.219 220 G HA3 -0.104 3.894 3.960 0.063 0.000 0.219 220 G C 0.770 175.705 174.900 0.059 0.000 1.135 220 G CA 0.613 45.767 45.100 0.090 0.000 0.767 220 G HN 0.563 nan 8.290 nan 0.000 0.550 221 K N -1.015 119.430 120.400 0.074 0.000 2.279 221 K HA 0.699 5.057 4.320 0.063 0.000 0.238 221 K C 0.212 176.845 176.600 0.055 0.000 1.084 221 K CA -0.691 55.630 56.287 0.057 0.000 0.885 221 K CB 1.590 34.129 32.500 0.065 0.000 1.319 221 K HN 0.072 nan 8.250 nan 0.000 0.494 222 A N 0.404 123.251 122.820 0.044 0.000 2.311 222 A HA 0.189 4.547 4.320 0.063 0.000 0.272 222 A C 0.870 178.490 177.584 0.060 0.000 1.438 222 A CA 0.803 52.863 52.037 0.037 0.000 0.819 222 A CB -0.203 18.813 19.000 0.026 0.000 1.336 222 A HN 0.786 nan 8.150 nan 0.000 0.528 223 S N -2.604 113.125 115.700 0.048 0.000 3.019 223 S HA 0.074 4.582 4.470 0.063 0.000 0.258 223 S C 0.614 175.249 174.600 0.059 0.000 1.082 223 S CA 0.658 58.898 58.200 0.067 0.000 0.836 223 S CB -1.073 62.137 63.200 0.017 0.000 0.834 223 S HN 1.302 nan 8.310 nan 0.000 0.457 224 T N 1.821 116.396 114.554 0.035 0.000 2.793 224 T HA 0.562 4.949 4.350 0.063 0.000 0.289 224 T C -0.318 174.398 174.700 0.027 0.000 0.956 224 T CA -0.270 61.846 62.100 0.027 0.000 1.177 224 T CB -0.037 68.841 68.868 0.017 0.000 0.897 224 T HN 0.422 nan 8.240 nan 0.000 0.533 225 I N 2.928 123.514 120.570 0.026 0.000 2.693 225 I HA 0.400 4.608 4.170 0.063 0.000 0.303 225 I C 0.340 176.465 176.117 0.013 0.000 1.025 225 I CA -0.814 60.499 61.300 0.023 0.000 1.086 225 I CB 2.086 40.102 38.000 0.028 0.000 1.268 225 I HN 0.832 nan 8.210 nan 0.000 0.440 226 S N 5.622 121.327 115.700 0.009 0.000 2.898 226 S HA 0.114 4.622 4.470 0.063 0.000 0.324 226 S C 1.190 175.791 174.600 0.001 0.000 1.171 226 S CA -0.299 57.903 58.200 0.004 0.000 1.288 226 S CB -0.250 62.951 63.200 0.002 0.000 1.490 226 S HN 0.766 nan 8.310 nan 0.000 0.570 227 R N 2.199 122.700 120.500 0.002 0.000 2.424 227 R HA -0.280 4.098 4.340 0.063 0.000 0.257 227 R C 2.238 178.535 176.300 -0.005 0.000 1.058 227 R CA 1.909 58.008 56.100 -0.001 0.000 0.959 227 R CB -1.353 28.947 30.300 -0.001 0.000 0.886 227 R HN 0.778 nan 8.270 nan 0.000 0.476 228 G N 0.610 109.407 108.800 -0.005 0.000 2.448 228 G HA2 -0.052 3.945 3.960 0.063 0.000 0.219 228 G HA3 -0.052 3.945 3.960 0.063 0.000 0.219 228 G C 0.521 175.414 174.900 -0.011 0.000 1.127 228 G CA 0.475 45.570 45.100 -0.008 0.000 0.766 228 G HN 0.548 nan 8.290 nan 0.000 0.552 229 A N -0.163 122.650 122.820 -0.011 0.000 2.586 229 A HA 0.416 4.774 4.320 0.063 0.000 0.231 229 A C 0.603 178.174 177.584 -0.022 0.000 1.055 229 A CA -0.168 51.859 52.037 -0.016 0.000 0.756 229 A CB 0.343 19.335 19.000 -0.014 0.000 0.988 229 A HN 0.316 nan 8.150 nan 0.000 0.509 230 V N 2.003 121.900 119.914 -0.028 0.000 3.133 230 V HA 0.260 4.418 4.120 0.063 0.000 0.305 230 V C 1.189 177.257 176.094 -0.043 0.000 1.084 230 V CA 0.202 62.481 62.300 -0.035 0.000 1.089 230 V CB 1.446 33.247 31.823 -0.037 0.000 1.073 230 V HN 1.130 nan 8.190 nan 0.000 0.477 231 S N 1.508 117.179 115.700 -0.050 0.000 2.465 231 S HA 0.485 4.993 4.470 0.063 0.000 0.307 231 S C 0.834 175.387 174.600 -0.078 0.000 1.187 231 S CA 0.193 58.355 58.200 -0.063 0.000 1.141 231 S CB -0.002 63.158 63.200 -0.067 0.000 1.108 231 S HN 1.658 nan 8.310 nan 0.000 0.525 232 G N 3.208 111.956 108.800 -0.088 0.000 3.345 232 G HA2 -0.161 3.837 3.960 0.063 0.000 0.199 232 G HA3 -0.161 3.837 3.960 0.063 0.000 0.199 232 G C 0.786 175.621 174.900 -0.108 0.000 1.057 232 G CA 0.054 45.087 45.100 -0.111 0.000 0.865 232 G HN 0.555 nan 8.290 nan 0.000 0.449 233 Q N 0.293 120.047 119.800 -0.076 0.000 2.123 233 Q HA 0.176 4.554 4.340 0.063 0.000 0.196 233 Q C 0.652 176.618 176.000 -0.056 0.000 0.958 233 Q CA 0.602 56.368 55.803 -0.062 0.000 0.841 233 Q CB 0.109 28.822 28.738 -0.041 0.000 0.915 233 Q HN 0.274 nan 8.270 nan 0.000 0.455 234 K N 1.167 121.540 120.400 -0.045 0.000 2.278 234 K HA 0.371 4.729 4.320 0.063 0.000 0.289 234 K C -0.986 175.601 176.600 -0.022 0.000 1.080 234 K CA -0.339 55.934 56.287 -0.023 0.000 0.934 234 K CB 0.743 33.232 32.500 -0.019 0.000 1.093 234 K HN 0.092 nan 8.250 nan 0.000 0.459 235 A N 2.273 125.093 122.820 -0.000 0.000 2.569 235 A HA 0.877 5.235 4.320 0.063 0.000 0.290 235 A C 0.115 177.824 177.584 0.210 0.000 1.136 235 A CA -0.107 51.966 52.037 0.059 0.000 0.710 235 A CB 1.264 20.233 19.000 -0.052 0.000 1.303 235 A HN 0.724 nan 8.150 nan 0.000 0.413 236 G N -1.096 107.915 108.800 0.353 0.000 2.498 236 G HA2 -0.050 3.948 3.960 0.063 0.000 0.245 236 G HA3 -0.050 3.948 3.960 0.063 0.000 0.245 236 G C -0.377 174.585 174.900 0.103 0.000 1.204 236 G CA -0.089 45.150 45.100 0.232 0.000 0.933 236 G HN 1.378 nan 8.290 nan 0.000 0.574 237 L N 1.170 122.430 121.223 0.062 0.000 2.283 237 L HA 0.440 4.818 4.340 0.063 0.000 0.287 237 L C 0.582 177.476 176.870 0.040 0.000 1.073 237 L CA -0.417 54.446 54.840 0.038 0.000 0.822 237 L CB 0.677 42.748 42.059 0.021 0.000 1.186 237 L HN 0.347 nan 8.230 nan 0.000 0.436 238 I N 4.083 124.673 120.570 0.034 0.000 2.379 238 I HA 0.182 4.390 4.170 0.063 0.000 0.290 238 I C 1.188 177.315 176.117 0.018 0.000 1.063 238 I CA -0.290 61.025 61.300 0.025 0.000 1.351 238 I CB 0.938 38.950 38.000 0.020 0.000 1.410 238 I HN 0.856 nan 8.210 nan 0.000 0.505 239 A N 4.592 127.421 122.820 0.016 0.000 2.511 239 A HA -0.192 4.166 4.320 0.063 0.000 0.297 239 A C 1.357 178.947 177.584 0.010 0.000 1.476 239 A CA 0.968 53.011 52.037 0.011 0.000 0.757 239 A CB -1.383 17.622 19.000 0.007 0.000 1.072 239 A HN 1.006 nan 8.150 nan 0.000 0.413 240 A N -0.636 122.192 122.820 0.012 0.000 1.858 240 A HA 0.493 4.851 4.320 0.063 0.000 0.215 240 A C 1.681 179.270 177.584 0.009 0.000 1.320 240 A CA 2.062 54.106 52.037 0.011 0.000 0.601 240 A CB -0.067 18.941 19.000 0.013 0.000 0.976 240 A HN 1.399 nan 8.150 nan 0.000 0.470 241 R N -3.895 116.610 120.500 0.008 0.000 1.517 241 R HA -0.016 4.362 4.340 0.063 0.000 0.011 241 R C -0.570 175.734 176.300 0.006 0.000 0.946 241 R CA 0.462 56.566 56.100 0.007 0.000 2.216 241 R CB -0.285 30.018 30.300 0.006 0.000 0.298 241 R HN 0.457 nan 8.270 nan 0.000 0.711 242 R N 0.825 121.329 120.500 0.006 0.000 2.828 242 R HA 0.731 5.109 4.340 0.063 0.000 0.264 242 R C -0.503 175.801 176.300 0.006 0.000 1.022 242 R CA -0.022 56.081 56.100 0.006 0.000 1.021 242 R CB 1.751 32.055 30.300 0.005 0.000 1.163 242 R HN 0.560 nan 8.270 nan 0.000 0.494 243 T N -2.927 111.631 114.554 0.005 0.000 2.647 243 T HA 0.655 5.043 4.350 0.063 0.000 0.295 243 T C 0.586 175.288 174.700 0.005 0.000 1.126 243 T CA -0.554 61.549 62.100 0.005 0.000 1.040 243 T CB 0.714 69.585 68.868 0.004 0.000 1.472 243 T HN 0.763 nan 8.240 nan 0.000 0.500 244 G N -0.122 108.680 108.800 0.004 0.000 2.498 244 G HA2 -0.105 3.893 3.960 0.063 0.000 0.668 244 G HA3 -0.105 3.893 3.960 0.063 0.000 0.668 244 G C -0.005 174.899 174.900 0.006 0.000 1.358 244 G CA 0.528 45.631 45.100 0.005 0.000 0.901 244 G HN 1.507 nan 8.290 nan 0.000 0.521 245 L N -0.818 120.409 121.223 0.007 0.000 2.928 245 L HA 0.633 5.011 4.340 0.063 0.000 0.318 245 L C -0.665 176.209 176.870 0.008 0.000 1.305 245 L CA -0.284 54.561 54.840 0.008 0.000 0.756 245 L CB -0.138 41.926 42.059 0.008 0.000 1.155 245 L HN 0.554 nan 8.230 nan 0.000 0.561 246 L N 1.164 122.391 121.223 0.007 0.000 4.934 246 L HA 0.298 4.676 4.340 0.063 0.000 0.234 246 L C -0.228 176.646 176.870 0.006 0.000 1.125 246 L CA 0.473 55.317 54.840 0.007 0.000 1.318 246 L CB 0.441 42.504 42.059 0.006 0.000 1.793 246 L HN 0.412 nan 8.230 nan 0.000 0.646 247 R N 0.569 121.072 120.500 0.006 0.000 4.170 247 R HA 0.443 4.821 4.340 0.063 0.000 0.155 247 R C 1.055 177.358 176.300 0.006 0.000 0.550 247 R CA 0.414 56.518 56.100 0.006 0.000 0.599 247 R CB -1.963 nan 30.300 nan 0.000 1.286 247 R HN 2.104 nan 8.270 nan 0.000 0.441 248 G N -2.315 106.489 108.800 0.006 0.000 2.687 248 G HA2 0.349 4.347 3.960 0.063 0.000 0.303 248 G HA3 0.349 4.347 3.960 0.063 0.000 0.303 248 G C 1.203 176.106 174.900 0.005 0.000 1.209 248 G CA 3.835 48.939 45.100 0.005 0.000 0.968 248 G HN 3.466 nan 8.290 nan 0.000 0.549 249 S N -3.536 112.167 115.700 0.006 0.000 4.271 249 S HA 0.486 4.994 4.470 0.063 0.000 0.123 249 S C 1.333 175.936 174.600 0.004 0.000 1.858 249 S CA 1.949 60.153 58.200 0.005 0.000 4.197 249 S CB -1.553 nan 63.200 nan 0.000 0.224 249 S HN 2.884 nan 8.310 nan 0.000 0.457 250 Q N 0.667 120.469 119.800 0.004 0.000 2.180 250 Q HA 0.818 5.196 4.340 0.063 0.000 0.241 250 Q C 0.187 176.189 176.000 0.002 0.000 0.970 250 Q CA 0.615 56.419 55.803 0.003 0.000 0.919 250 Q CB -0.221 nan 28.738 nan 0.000 1.222 250 Q HN 2.310 nan 8.270 nan 0.000 0.482 251 K N 0.438 120.838 120.400 0.001 0.000 2.430 251 K HA 0.558 4.916 4.320 0.063 0.000 0.280 251 K C 0.363 176.963 176.600 -0.000 0.000 1.063 251 K CA 0.708 56.995 56.287 -0.001 0.000 1.071 251 K CB -1.027 nan 32.500 nan 0.000 0.899 251 K HN 1.734 nan 8.250 nan 0.000 0.473 252 T N -0.121 114.433 114.554 -0.000 0.000 2.933 252 T HA 0.871 5.259 4.350 0.063 0.000 0.305 252 T C -0.038 174.661 174.700 -0.001 0.000 1.092 252 T CA 0.453 62.553 62.100 0.000 0.000 1.008 252 T CB 0.819 nan 68.868 nan 0.000 1.102 252 T HN 2.057 nan 8.240 nan 0.000 0.469 253 Q N -0.619 119.180 119.800 -0.001 0.000 3.562 253 Q HA 0.546 4.924 4.340 0.063 0.000 0.125 253 Q C -0.889 175.110 176.000 -0.000 0.000 0.969 253 Q CA 0.613 56.415 55.803 -0.001 0.000 1.269 253 Q CB -1.871 nan 28.738 nan 0.000 1.519 253 Q HN 2.436 nan 8.270 nan 0.000 0.593 254 D N 0.000 120.400 120.400 -0.000 0.000 6.856 254 D HA 0.000 4.678 4.640 0.063 0.000 0.175 254 D CA 0.000 54.000 54.000 0.000 0.000 0.868 254 D CB 0.000 nan 40.800 nan 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683