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 1zws_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITS VSYDFDEEFF SHTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVD 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 0.000 176.420 176.600 -0.300 0.000 1.382 2 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 2 E CB 0.000 29.622 29.700 -0.130 0.000 0.812 3 P HA 0.210 nan 4.420 nan 0.000 0.278 3 P C -0.563 176.441 177.300 -0.493 0.000 1.270 3 P CA -0.135 62.646 63.100 -0.533 0.000 0.800 3 P CB 0.409 31.926 31.700 -0.306 0.000 1.142 4 F N -0.957 118.934 119.950 -0.097 0.000 2.404 4 F HA 0.316 5.560 4.527 1.196 0.000 0.339 4 F C 1.106 176.808 175.800 -0.162 0.000 1.105 4 F CA -1.110 56.810 58.000 -0.134 0.000 1.087 4 F CB 0.772 39.717 39.000 -0.090 0.000 1.143 4 F HN -0.066 nan 8.300 nan 0.000 0.491 5 K N 2.668 122.998 120.400 -0.116 0.000 2.473 5 K HA -0.082 4.953 4.320 1.192 0.000 0.277 5 K C 0.281 176.852 176.600 -0.049 0.000 1.052 5 K CA 0.397 56.550 56.287 -0.223 0.000 1.114 5 K CB 0.282 32.397 32.500 -0.642 0.000 0.869 5 K HN 0.728 nan 8.250 nan 0.000 0.481 6 Q N 2.449 122.257 119.800 0.013 0.000 2.239 6 Q HA -0.033 5.023 4.340 1.192 0.000 0.219 6 Q C -0.350 175.728 176.000 0.130 0.000 0.901 6 Q CA 0.123 55.974 55.803 0.081 0.000 0.949 6 Q CB 0.218 28.992 28.738 0.059 0.000 1.038 6 Q HN 0.429 nan 8.270 nan 0.000 0.458 7 Q N 0.672 120.585 119.800 0.188 0.000 2.166 7 Q HA 0.303 5.358 4.340 1.192 0.000 0.226 7 Q C -0.522 175.689 176.000 0.352 0.000 0.989 7 Q CA -0.339 55.645 55.803 0.302 0.000 0.966 7 Q CB 0.937 29.959 28.738 0.474 0.000 1.173 7 Q HN -0.033 nan 8.270 nan 0.000 0.509 8 K N 0.219 120.817 120.400 0.330 0.000 2.258 8 K HA 0.185 5.220 4.320 1.192 0.000 0.284 8 K C 0.506 177.277 176.600 0.286 0.000 1.051 8 K CA -0.259 56.178 56.287 0.251 0.000 0.923 8 K CB 1.087 33.688 32.500 0.168 0.000 1.046 8 K HN 0.280 nan 8.250 nan 0.000 0.474 9 V N 2.869 122.867 119.914 0.139 0.000 2.332 9 V HA -0.284 4.552 4.120 1.192 0.000 0.248 9 V C 2.064 178.246 176.094 0.147 0.000 1.055 9 V CA 1.776 64.031 62.300 -0.074 0.000 1.038 9 V CB -0.556 31.184 31.823 -0.138 0.000 0.651 9 V HN 0.808 nan 8.190 nan 0.000 0.450 10 E N 0.421 120.708 120.200 0.145 0.000 2.187 10 E HA -0.290 4.776 4.350 1.192 0.000 0.199 10 E C 1.676 178.326 176.600 0.082 0.000 1.004 10 E CA 1.765 58.237 56.400 0.120 0.000 0.813 10 E CB -0.868 28.880 29.700 0.079 0.000 0.736 10 E HN 0.650 nan 8.360 nan 0.000 0.468 11 D N 0.150 120.596 120.400 0.077 0.000 2.117 11 D HA -0.129 5.226 4.640 1.192 0.000 0.197 11 D C 1.509 177.621 176.300 -0.313 0.000 0.987 11 D CA 1.078 54.985 54.000 -0.154 0.000 0.829 11 D CB -0.243 40.369 40.800 -0.313 0.000 0.961 11 D HN 0.324 nan 8.370 nan 0.000 0.460 12 F N -1.386 118.489 119.950 -0.126 0.000 2.721 12 F HA 0.227 5.471 4.527 1.196 0.000 0.301 12 F C 0.114 175.503 175.800 -0.685 0.000 1.096 12 F CA -0.337 57.441 58.000 -0.369 0.000 1.308 12 F CB 0.035 38.783 39.000 -0.421 0.000 1.086 12 F HN -0.196 nan 8.300 nan 0.000 0.587 13 Y N -0.390 119.971 120.300 0.102 0.000 2.562 13 Y HA 0.387 5.658 4.550 1.201 0.000 0.345 13 Y C -0.512 175.420 175.900 0.054 0.000 1.045 13 Y CA -1.986 56.150 58.100 0.060 0.000 1.028 13 Y CB 1.269 39.717 38.460 -0.020 0.000 1.297 13 Y HN -0.184 nan 8.280 nan 0.000 0.463 14 D N 2.972 123.519 120.400 0.245 0.000 2.493 14 D HA 0.242 5.597 4.640 1.192 0.000 0.235 14 D C -0.610 175.784 176.300 0.156 0.000 1.117 14 D CA -0.248 53.845 54.000 0.154 0.000 0.930 14 D CB 1.029 41.897 40.800 0.114 0.000 1.010 14 D HN 0.288 nan 8.370 nan 0.000 0.514 15 I N 2.115 122.777 120.570 0.153 0.000 2.752 15 I HA 0.028 4.914 4.170 1.192 0.000 0.286 15 I C 1.504 177.682 176.117 0.103 0.000 1.180 15 I CA 0.523 61.914 61.300 0.152 0.000 1.404 15 I CB 0.307 38.400 38.000 0.155 0.000 1.389 15 I HN 0.265 nan 8.210 nan 0.000 0.549 16 G N 5.492 114.354 108.800 0.105 0.000 2.849 16 G HA2 0.406 5.081 3.960 1.192 0.000 0.174 16 G HA3 0.406 5.081 3.960 1.192 0.000 0.174 16 G C -0.330 174.607 174.900 0.063 0.000 1.370 16 G CA -0.568 44.577 45.100 0.074 0.000 1.040 16 G HN 0.663 nan 8.290 nan 0.000 0.582 17 E N -0.084 120.147 120.200 0.053 0.000 2.438 17 E HA 0.094 5.160 4.350 1.192 0.000 0.261 17 E C -0.191 176.442 176.600 0.054 0.000 1.103 17 E CA -0.149 56.277 56.400 0.043 0.000 0.959 17 E CB 0.953 30.676 29.700 0.038 0.000 0.958 17 E HN 0.417 nan 8.360 nan 0.000 0.447 18 E N 1.171 121.396 120.200 0.041 0.000 2.313 18 E HA 0.026 5.092 4.350 1.192 0.000 0.276 18 E C -0.160 176.471 176.600 0.052 0.000 1.031 18 E CA -0.433 55.998 56.400 0.051 0.000 0.857 18 E CB 0.707 30.425 29.700 0.029 0.000 1.040 18 E HN 0.490 nan 8.360 nan 0.000 0.408 19 L N 3.156 124.417 121.223 0.063 0.000 2.609 19 L HA 0.393 5.449 4.340 1.192 0.000 0.230 19 L C 0.677 177.574 176.870 0.046 0.000 1.087 19 L CA 0.706 55.577 54.840 0.052 0.000 0.874 19 L CB 0.715 42.808 42.059 0.056 0.000 1.114 19 L HN 0.662 nan 8.230 nan 0.000 0.488 20 G N -1.395 107.435 108.800 0.050 0.000 2.387 20 G HA2 0.483 5.158 3.960 1.192 0.000 0.294 20 G HA3 0.483 5.158 3.960 1.192 0.000 0.294 20 G C -1.474 173.453 174.900 0.046 0.000 1.509 20 G CA 0.035 45.159 45.100 0.040 0.000 0.806 20 G HN -0.025 nan 8.290 nan 0.000 0.546 21 S N -0.399 115.318 115.700 0.029 0.000 2.357 21 S HA 0.557 5.743 4.470 1.192 0.000 0.209 21 S C 0.970 175.569 174.600 -0.002 0.000 0.981 21 S CA 0.479 58.695 58.200 0.027 0.000 1.106 21 S CB 0.932 64.147 63.200 0.025 0.000 1.266 21 S HN 1.906 nan 8.310 nan 0.000 0.410 22 G N 2.067 110.862 108.800 -0.008 0.000 2.771 22 G HA2 -0.031 4.645 3.960 1.192 0.000 0.214 22 G HA3 -0.031 4.645 3.960 1.192 0.000 0.214 22 G C 0.764 175.601 174.900 -0.105 0.000 1.331 22 G CA 1.794 46.868 45.100 -0.044 0.000 0.812 22 G HN 0.745 nan 8.290 nan 0.000 0.628 23 Q N -2.952 116.753 119.800 -0.158 0.000 1.958 23 Q HA 0.185 5.240 4.340 1.192 0.000 0.154 23 Q C 1.419 177.253 176.000 -0.278 0.000 0.549 23 Q CA -0.250 55.347 55.803 -0.343 0.000 0.824 23 Q CB 0.060 28.396 28.738 -0.670 0.000 1.031 23 Q HN 0.284 nan 8.270 nan 0.000 0.312 24 F N 1.180 121.145 119.950 0.025 0.000 2.732 24 F HA 0.551 5.792 4.527 1.190 0.000 0.303 24 F C 0.316 176.137 175.800 0.035 0.000 1.110 24 F CA 0.168 58.184 58.000 0.026 0.000 1.355 24 F CB 1.023 40.036 39.000 0.022 0.000 1.081 24 F HN 0.079 nan 8.300 nan 0.000 0.565 25 A N 0.364 123.270 122.820 0.143 0.000 2.435 25 A HA 0.831 5.867 4.320 1.192 0.000 0.304 25 A C -0.973 176.676 177.584 0.108 0.000 1.064 25 A CA -0.479 51.634 52.037 0.127 0.000 0.727 25 A CB 1.390 20.444 19.000 0.090 0.000 1.284 25 A HN 0.110 nan 8.150 nan 0.000 0.415 26 I N 1.550 122.222 120.570 0.170 0.000 2.569 26 I HA 0.414 5.299 4.170 1.192 0.000 0.290 26 I C -0.866 175.423 176.117 0.287 0.000 1.088 26 I CA -0.874 60.526 61.300 0.168 0.000 1.047 26 I CB 2.298 40.365 38.000 0.112 0.000 1.237 26 I HN 0.347 nan 8.210 nan 0.000 0.421 27 V N 6.065 126.088 119.914 0.182 0.000 2.472 27 V HA 0.514 5.350 4.120 1.192 0.000 0.290 27 V C -0.199 176.005 176.094 0.183 0.000 1.037 27 V CA -0.616 61.787 62.300 0.172 0.000 0.908 27 V CB 1.759 33.628 31.823 0.077 0.000 0.985 27 V HN 0.640 nan 8.190 nan 0.000 0.454 28 K N 3.246 123.786 120.400 0.232 0.000 2.513 28 K HA 0.419 5.455 4.320 1.192 0.000 0.251 28 K C -0.745 175.941 176.600 0.142 0.000 0.939 28 K CA -0.933 55.469 56.287 0.191 0.000 0.793 28 K CB 2.834 35.480 32.500 0.243 0.000 1.241 28 K HN 0.615 nan 8.250 nan 0.000 0.431 29 K N 1.487 121.947 120.400 0.101 0.000 2.344 29 K HA 0.146 5.181 4.320 1.192 0.000 0.260 29 K C -0.143 176.521 176.600 0.106 0.000 0.988 29 K CA 0.074 56.413 56.287 0.086 0.000 0.909 29 K CB 0.366 32.908 32.500 0.069 0.000 0.968 29 K HN 0.866 nan 8.250 nan 0.000 0.505 30 C N 0.291 119.660 119.300 0.115 0.000 3.276 30 C HA 0.748 5.924 4.460 1.192 0.000 0.370 30 C C -1.466 173.646 174.990 0.203 0.000 1.624 30 C CA -1.182 57.926 59.018 0.150 0.000 1.179 30 C CB 1.112 28.927 27.740 0.125 0.000 1.909 30 C HN 1.082 nan 8.230 nan 0.000 0.434 31 R N 0.655 121.328 120.500 0.289 0.000 2.584 31 R HA 0.520 5.575 4.340 1.192 0.000 0.276 31 R C -1.321 175.270 176.300 0.486 0.000 1.046 31 R CA -0.063 56.230 56.100 0.322 0.000 0.906 31 R CB 1.779 32.184 30.300 0.176 0.000 1.215 31 R HN 0.959 nan 8.270 nan 0.000 0.449 32 E N 3.655 124.169 120.200 0.524 0.000 2.180 32 E HA 0.081 5.147 4.350 1.192 0.000 0.283 32 E C 0.147 176.809 176.600 0.103 0.000 1.061 32 E CA -0.165 56.430 56.400 0.325 0.000 0.861 32 E CB 1.011 31.056 29.700 0.576 0.000 1.056 32 E HN 0.537 nan 8.360 nan 0.000 0.407 33 K N 1.827 122.205 120.400 -0.038 0.000 2.032 33 K HA -0.166 4.869 4.320 1.192 0.000 0.209 33 K C 1.989 178.588 176.600 -0.001 0.000 1.048 33 K CA 1.786 58.062 56.287 -0.019 0.000 0.927 33 K CB -0.132 32.326 32.500 -0.070 0.000 0.712 33 K HN 0.550 nan 8.250 nan 0.000 0.441 34 S N 0.122 115.819 115.700 -0.005 0.000 2.474 34 S HA -0.101 5.085 4.470 1.192 0.000 0.235 34 S C 1.743 176.372 174.600 0.049 0.000 0.997 34 S CA 1.536 59.751 58.200 0.025 0.000 0.949 34 S CB -0.317 62.909 63.200 0.043 0.000 0.766 34 S HN 0.461 nan 8.310 nan 0.000 0.517 35 T N -4.794 109.804 114.554 0.072 0.000 3.009 35 T HA 0.511 5.577 4.350 1.192 0.000 0.267 35 T C 1.407 176.141 174.700 0.056 0.000 0.942 35 T CA 0.563 62.707 62.100 0.073 0.000 0.883 35 T CB -0.087 68.848 68.868 0.111 0.000 1.192 35 T HN 1.193 nan 8.240 nan 0.000 0.524 36 G N 1.641 110.481 108.800 0.067 0.000 2.198 36 G HA2 -0.169 4.507 3.960 1.192 0.000 0.260 36 G HA3 -0.169 4.507 3.960 1.192 0.000 0.260 36 G C -0.311 174.606 174.900 0.028 0.000 1.025 36 G CA 0.227 45.356 45.100 0.049 0.000 0.769 36 G HN 0.589 nan 8.290 nan 0.000 0.507 37 L N 0.759 122.006 121.223 0.040 0.000 2.289 37 L HA 0.490 5.545 4.340 1.192 0.000 0.285 37 L C 0.704 177.468 176.870 -0.176 0.000 1.049 37 L CA -0.680 54.096 54.840 -0.106 0.000 0.804 37 L CB 1.264 43.221 42.059 -0.171 0.000 1.195 37 L HN 0.305 nan 8.230 nan 0.000 0.428 38 E N 2.859 122.914 120.200 -0.242 0.000 2.366 38 E HA 0.363 5.428 4.350 1.192 0.000 0.266 38 E C -1.391 174.991 176.600 -0.364 0.000 1.051 38 E CA 0.083 56.387 56.400 -0.160 0.000 0.884 38 E CB 0.867 30.518 29.700 -0.081 0.000 1.006 38 E HN 0.358 nan 8.360 nan 0.000 0.417 39 Y N -0.745 119.588 120.300 0.055 0.000 2.705 39 Y HA 0.500 5.761 4.550 1.184 0.000 0.332 39 Y C -0.605 175.282 175.900 -0.021 0.000 1.221 39 Y CA -1.039 57.072 58.100 0.018 0.000 1.059 39 Y CB 1.516 39.984 38.460 0.012 0.000 1.298 39 Y HN 0.532 nan 8.280 nan 0.000 0.459 40 A N 0.801 123.709 122.820 0.146 0.000 2.318 40 A HA 0.875 5.911 4.320 1.192 0.000 0.324 40 A C -1.099 176.440 177.584 -0.076 0.000 1.170 40 A CA -0.340 51.721 52.037 0.039 0.000 0.810 40 A CB 0.448 19.468 19.000 0.034 0.000 1.198 40 A HN 0.911 nan 8.150 nan 0.000 0.484 41 A N 2.495 125.235 122.820 -0.133 0.000 2.273 41 A HA 0.623 5.658 4.320 1.192 0.000 0.315 41 A C -0.150 177.161 177.584 -0.456 0.000 1.256 41 A CA -0.582 51.221 52.037 -0.391 0.000 0.851 41 A CB 0.470 19.183 19.000 -0.478 0.000 1.172 41 A HN 0.782 nan 8.150 nan 0.000 0.508 42 K N 3.025 123.139 120.400 -0.477 0.000 2.263 42 K HA 0.533 5.568 4.320 1.192 0.000 0.272 42 K C -1.702 174.640 176.600 -0.430 0.000 1.033 42 K CA -0.310 55.797 56.287 -0.299 0.000 0.884 42 K CB 0.371 32.779 32.500 -0.154 0.000 1.107 42 K HN 0.506 nan 8.250 nan 0.000 0.460 43 F N 6.042 125.969 119.950 -0.038 0.000 2.334 43 F HA 0.360 5.608 4.527 1.201 0.000 0.367 43 F C 0.139 175.932 175.800 -0.012 0.000 1.115 43 F CA -0.722 57.258 58.000 -0.033 0.000 1.116 43 F CB 0.681 39.669 39.000 -0.020 0.000 1.230 43 F HN 0.266 nan 8.300 nan 0.000 0.484 44 I N 3.910 124.535 120.570 0.092 0.000 2.282 44 I HA 0.144 5.030 4.170 1.192 0.000 0.290 44 I C 0.177 176.343 176.117 0.082 0.000 1.090 44 I CA -1.000 60.346 61.300 0.076 0.000 1.231 44 I CB 0.648 38.649 38.000 0.002 0.000 1.434 44 I HN 0.356 nan 8.210 nan 0.000 0.487 45 K N 7.307 127.781 120.400 0.123 0.000 2.367 45 K HA -0.006 5.029 4.320 1.192 0.000 0.275 45 K C -0.125 176.491 176.600 0.027 0.000 1.125 45 K CA 0.353 56.692 56.287 0.087 0.000 1.133 45 K CB 0.066 32.636 32.500 0.115 0.000 0.875 45 K HN 0.338 nan 8.250 nan 0.000 0.467 46 K N 3.566 123.972 120.400 0.011 0.000 2.469 46 K HA -0.020 5.016 4.320 1.192 0.000 0.274 46 K C 0.394 176.961 176.600 -0.055 0.000 0.983 46 K CA -0.013 56.266 56.287 -0.013 0.000 0.974 46 K CB 0.421 32.926 32.500 0.007 0.000 0.913 46 K HN 0.512 nan 8.250 nan 0.000 0.493 47 R N 1.846 122.297 120.500 -0.082 0.000 2.594 47 R HA -0.065 4.991 4.340 1.192 0.000 0.272 47 R C 1.284 177.534 176.300 -0.083 0.000 1.074 47 R CA -0.089 55.933 56.100 -0.130 0.000 1.105 47 R CB 0.663 30.883 30.300 -0.133 0.000 1.008 47 R HN 0.607 nan 8.270 nan 0.000 0.472 48 Q N 0.886 120.629 119.800 -0.095 0.000 1.948 48 Q HA -0.086 4.969 4.340 1.192 0.000 0.205 48 Q C 0.397 176.372 176.000 -0.042 0.000 0.992 48 Q CA 1.792 57.560 55.803 -0.057 0.000 0.849 48 Q CB 0.062 28.766 28.738 -0.057 0.000 0.918 48 Q HN 0.660 nan 8.270 nan 0.000 0.421 49 S N -2.476 113.195 115.700 -0.048 0.000 4.572 49 S HA 0.191 5.377 4.470 1.192 0.000 0.234 49 S C 0.640 175.221 174.600 -0.033 0.000 1.071 49 S CA -0.674 57.507 58.200 -0.032 0.000 1.087 49 S CB 0.297 63.484 63.200 -0.021 0.000 1.979 49 S HN 0.018 nan 8.310 nan 0.000 0.503 50 R N 1.947 122.434 120.500 -0.023 0.000 1.214 50 R HA 0.114 5.169 4.340 1.192 0.000 0.080 50 R C 1.954 178.240 176.300 -0.024 0.000 0.469 50 R CA 1.276 57.366 56.100 -0.018 0.000 2.004 50 R CB -1.527 28.766 30.300 -0.012 0.000 0.475 50 R HN 0.690 nan 8.270 nan 0.000 0.771 51 A N 1.367 124.177 122.820 -0.018 0.000 2.292 51 A HA -0.071 4.965 4.320 1.192 0.000 0.209 51 A C 0.283 177.849 177.584 -0.029 0.000 1.209 51 A CA 0.519 52.546 52.037 -0.016 0.000 0.746 51 A CB -0.735 18.261 19.000 -0.007 0.000 0.764 51 A HN 0.438 nan 8.150 nan 0.000 0.492 52 S N 0.638 116.309 115.700 -0.048 0.000 3.723 52 S HA -0.120 5.066 4.470 1.192 0.000 0.440 52 S C 1.251 175.785 174.600 -0.109 0.000 0.901 52 S CA 0.324 58.477 58.200 -0.078 0.000 1.831 52 S CB -0.337 62.799 63.200 -0.107 0.000 1.036 52 S HN 0.649 nan 8.310 nan 0.000 0.614 53 R N 1.853 122.325 120.500 -0.047 0.000 2.261 53 R HA -0.080 4.975 4.340 1.192 0.000 0.236 53 R C 0.565 176.847 176.300 -0.030 0.000 1.141 53 R CA 1.052 57.160 56.100 0.014 0.000 1.001 53 R CB -0.064 30.274 30.300 0.064 0.000 0.866 53 R HN 0.471 nan 8.270 nan 0.000 0.468 54 R N -0.029 120.345 120.500 -0.210 0.000 2.561 54 R HA 0.490 5.545 4.340 1.192 0.000 0.297 54 R C -0.506 175.374 176.300 -0.700 0.000 0.969 54 R CA -0.137 55.683 56.100 -0.466 0.000 0.879 54 R CB 2.264 32.562 30.300 -0.004 0.000 1.178 54 R HN 0.217 nan 8.270 nan 0.000 0.445 55 G N 0.759 108.768 108.800 -1.318 0.000 2.525 55 G HA2 -0.088 4.587 3.960 1.192 0.000 0.685 55 G HA3 -0.088 4.587 3.960 1.192 0.000 0.685 55 G C -1.356 173.180 174.900 -0.607 0.000 1.285 55 G CA -1.106 43.614 45.100 -0.633 0.000 0.849 55 G HN 0.342 nan 8.290 nan 0.000 0.653 56 V N 1.331 121.118 119.914 -0.210 0.000 2.472 56 V HA 0.707 5.542 4.120 1.192 0.000 0.290 56 V C 1.370 177.439 176.094 -0.042 0.000 1.037 56 V CA 0.189 62.453 62.300 -0.060 0.000 0.908 56 V CB 1.496 33.354 31.823 0.058 0.000 0.985 56 V HN 1.670 nan 8.190 nan 0.000 0.454 57 S N 3.850 119.540 115.700 -0.015 0.000 2.566 57 S HA 0.042 5.227 4.470 1.192 0.000 0.280 57 S C 1.234 175.845 174.600 0.020 0.000 1.343 57 S CA 0.050 58.251 58.200 0.001 0.000 1.036 57 S CB 0.658 63.872 63.200 0.023 0.000 0.866 57 S HN 0.708 nan 8.310 nan 0.000 0.526 58 R N 1.946 122.462 120.500 0.026 0.000 2.081 58 R HA -0.061 4.995 4.340 1.192 0.000 0.235 58 R C 2.270 178.602 176.300 0.053 0.000 1.131 58 R CA 2.413 58.542 56.100 0.049 0.000 0.960 58 R CB -0.998 29.331 30.300 0.049 0.000 0.856 58 R HN 0.950 nan 8.270 nan 0.000 0.436 59 E N 0.572 120.797 120.200 0.041 0.000 2.005 59 E HA -0.265 4.801 4.350 1.192 0.000 0.198 59 E C 1.571 178.190 176.600 0.031 0.000 1.010 59 E CA 1.969 58.390 56.400 0.035 0.000 0.825 59 E CB -0.211 29.512 29.700 0.040 0.000 0.769 59 E HN 0.449 nan 8.360 nan 0.000 0.456 60 E N 0.314 120.538 120.200 0.040 0.000 2.200 60 E HA -0.266 4.799 4.350 1.192 0.000 0.211 60 E C 2.144 178.759 176.600 0.025 0.000 1.048 60 E CA 1.757 58.181 56.400 0.040 0.000 0.851 60 E CB -0.225 29.510 29.700 0.059 0.000 0.747 60 E HN 0.404 nan 8.360 nan 0.000 0.462 61 I N 1.164 121.752 120.570 0.030 0.000 2.060 61 I HA -0.255 4.630 4.170 1.192 0.000 0.233 61 I C 2.318 178.457 176.117 0.037 0.000 1.054 61 I CA 1.582 62.892 61.300 0.018 0.000 1.318 61 I CB -1.246 36.770 38.000 0.027 0.000 1.054 61 I HN 0.185 nan 8.210 nan 0.000 0.395 62 E N 0.450 120.708 120.200 0.096 0.000 2.086 62 E HA -0.310 4.756 4.350 1.192 0.000 0.200 62 E C 2.287 178.907 176.600 0.035 0.000 1.012 62 E CA 1.675 58.148 56.400 0.122 0.000 0.812 62 E CB -0.358 29.398 29.700 0.093 0.000 0.743 62 E HN 0.330 nan 8.360 nan 0.000 0.453 63 R N 0.973 121.466 120.500 -0.011 0.000 2.117 63 R HA -0.242 4.814 4.340 1.192 0.000 0.243 63 R C 2.254 178.519 176.300 -0.058 0.000 1.143 63 R CA 1.911 57.966 56.100 -0.076 0.000 0.968 63 R CB -0.045 30.184 30.300 -0.118 0.000 0.863 63 R HN 0.233 nan 8.270 nan 0.000 0.444 64 E N -0.662 119.525 120.200 -0.023 0.000 2.028 64 E HA -0.132 4.934 4.350 1.192 0.000 0.190 64 E C 1.885 178.473 176.600 -0.019 0.000 0.984 64 E CA 1.334 57.729 56.400 -0.010 0.000 0.800 64 E CB 0.147 29.845 29.700 -0.003 0.000 0.758 64 E HN 0.181 nan 8.360 nan 0.000 0.448 65 V N 0.975 120.882 119.914 -0.011 0.000 2.233 65 V HA -0.315 4.521 4.120 1.192 0.000 0.247 65 V C 2.550 178.646 176.094 0.002 0.000 1.050 65 V CA 2.019 64.319 62.300 0.000 0.000 1.010 65 V CB -1.041 30.837 31.823 0.092 0.000 0.637 65 V HN 0.385 nan 8.190 nan 0.000 0.444 66 S N -0.114 115.595 115.700 0.015 0.000 2.378 66 S HA -0.265 4.921 4.470 1.192 0.000 0.229 66 S C 1.935 176.516 174.600 -0.032 0.000 1.052 66 S CA 2.336 60.529 58.200 -0.011 0.000 1.084 66 S CB -0.427 62.756 63.200 -0.029 0.000 0.950 66 S HN 0.387 nan 8.310 nan 0.000 0.440 67 I N 1.633 122.178 120.570 -0.041 0.000 2.045 67 I HA -0.190 4.695 4.170 1.192 0.000 0.233 67 I C 2.523 178.593 176.117 -0.078 0.000 1.048 67 I CA 1.617 62.893 61.300 -0.041 0.000 1.313 67 I CB -1.552 36.443 38.000 -0.008 0.000 1.043 67 I HN 0.383 nan 8.210 nan 0.000 0.393 68 L N 0.066 121.205 121.223 -0.139 0.000 2.151 68 L HA -0.285 4.770 4.340 1.192 0.000 0.215 68 L C 2.808 179.596 176.870 -0.138 0.000 1.084 68 L CA 1.511 56.204 54.840 -0.244 0.000 0.764 68 L CB -0.641 41.276 42.059 -0.236 0.000 0.891 68 L HN 0.302 nan 8.230 nan 0.000 0.435 69 R N -0.623 119.834 120.500 -0.072 0.000 2.075 69 R HA -0.141 4.914 4.340 1.192 0.000 0.232 69 R C 2.313 178.605 176.300 -0.014 0.000 1.126 69 R CA 1.172 57.250 56.100 -0.037 0.000 0.963 69 R CB -0.193 30.095 30.300 -0.020 0.000 0.858 69 R HN 0.484 nan 8.270 nan 0.000 0.435 70 Q N 0.433 120.227 119.800 -0.009 0.000 2.226 70 Q HA -0.056 5.000 4.340 1.192 0.000 0.204 70 Q C 0.602 176.657 176.000 0.091 0.000 0.975 70 Q CA 0.909 56.725 55.803 0.022 0.000 0.866 70 Q CB 0.025 28.764 28.738 0.001 0.000 0.915 70 Q HN 0.193 nan 8.270 nan 0.000 0.440 71 V N -0.423 119.542 119.914 0.086 0.000 2.583 71 V HA 0.395 5.230 4.120 1.192 0.000 0.287 71 V C -0.320 175.858 176.094 0.140 0.000 1.051 71 V CA -0.632 61.805 62.300 0.228 0.000 1.010 71 V CB 1.263 33.142 31.823 0.093 0.000 0.988 71 V HN 0.103 nan 8.190 nan 0.000 0.478 72 L N 4.783 126.103 121.223 0.161 0.000 2.409 72 L HA 0.503 5.559 4.340 1.192 0.000 0.262 72 L C -0.920 175.742 176.870 -0.348 0.000 1.346 72 L CA 0.092 54.908 54.840 -0.041 0.000 0.848 72 L CB 0.584 42.666 42.059 0.038 0.000 1.006 72 L HN 1.079 nan 8.230 nan 0.000 0.505 73 H N 0.882 119.628 119.070 -0.540 0.000 2.821 73 H HA 0.390 5.665 4.556 1.198 0.000 0.373 73 H C 0.316 175.520 175.328 -0.207 0.000 1.165 73 H CA -0.098 55.577 56.048 -0.622 0.000 1.154 73 H CB 1.538 30.719 29.762 -0.968 0.000 1.765 73 H HN 0.644 nan 8.280 nan 0.000 0.549 74 H N 3.587 122.606 119.070 -0.085 0.000 2.428 74 H HA -0.011 5.267 4.556 1.203 0.000 0.296 74 H C -0.103 175.341 175.328 0.194 0.000 1.062 74 H CA 1.353 57.414 56.048 0.021 0.000 1.350 74 H CB -0.125 29.567 29.762 -0.117 0.000 1.403 74 H HN 0.566 nan 8.280 nan 0.000 0.533 75 N N 0.251 118.931 118.700 -0.034 0.000 2.449 75 N HA 0.101 5.557 4.740 1.192 0.000 0.191 75 N C -0.621 174.809 175.510 -0.134 0.000 1.161 75 N CA -0.127 52.739 53.050 -0.306 0.000 0.863 75 N CB 0.704 39.003 38.487 -0.314 0.000 0.980 75 N HN 0.014 nan 8.380 nan 0.000 0.458 76 V N 1.256 121.149 119.914 -0.035 0.000 2.604 76 V HA 0.271 5.106 4.120 1.192 0.000 0.305 76 V C 0.180 176.281 176.094 0.011 0.000 1.043 76 V CA -1.097 61.218 62.300 0.024 0.000 0.888 76 V CB 2.441 34.286 31.823 0.038 0.000 0.995 76 V HN 0.105 nan 8.190 nan 0.000 0.429 77 I N 4.025 124.620 120.570 0.041 0.000 2.872 77 I HA 0.194 5.079 4.170 1.192 0.000 0.291 77 I C 0.422 176.486 176.117 -0.087 0.000 1.216 77 I CA 0.654 61.953 61.300 -0.001 0.000 1.424 77 I CB 1.160 39.187 38.000 0.045 0.000 1.351 77 I HN 0.924 nan 8.210 nan 0.000 0.592 78 T N 5.896 120.420 114.554 -0.051 0.000 2.861 78 T HA 0.425 5.490 4.350 1.192 0.000 0.287 78 T C -0.596 174.085 174.700 -0.031 0.000 1.003 78 T CA -0.879 61.187 62.100 -0.057 0.000 0.977 78 T CB 1.642 70.496 68.868 -0.022 0.000 0.996 78 T HN 0.508 nan 8.240 nan 0.000 0.448 79 L N 3.489 124.679 121.223 -0.054 0.000 2.278 79 L HA 0.354 5.410 4.340 1.192 0.000 0.287 79 L C 1.241 178.128 176.870 0.029 0.000 1.072 79 L CA 0.029 54.844 54.840 -0.041 0.000 0.819 79 L CB -0.094 41.916 42.059 -0.083 0.000 1.176 79 L HN 0.959 nan 8.230 nan 0.000 0.435 80 H N 2.845 121.856 119.070 -0.098 0.000 2.317 80 H HA 0.069 5.337 4.556 1.186 0.000 0.304 80 H C -0.246 175.010 175.328 -0.121 0.000 1.067 80 H CA 0.727 56.709 56.048 -0.109 0.000 1.352 80 H CB 0.724 30.343 29.762 -0.239 0.000 1.398 80 H HN 0.742 nan 8.280 nan 0.000 0.510 81 D N -0.783 119.450 120.400 -0.279 0.000 2.626 81 D HA 0.332 5.688 4.640 1.192 0.000 0.278 81 D C -1.616 174.578 176.300 -0.177 0.000 1.211 81 D CA -0.529 53.297 54.000 -0.289 0.000 0.903 81 D CB 2.744 43.295 40.800 -0.416 0.000 1.408 81 D HN 0.031 nan 8.370 nan 0.000 0.454 82 V N 2.064 121.891 119.914 -0.146 0.000 2.612 82 V HA 0.447 5.282 4.120 1.192 0.000 0.301 82 V C -1.197 174.825 176.094 -0.120 0.000 1.059 82 V CA -0.657 61.584 62.300 -0.099 0.000 0.886 82 V CB 1.223 33.009 31.823 -0.062 0.000 1.007 82 V HN 0.452 nan 8.190 nan 0.000 0.426 83 Y N 1.874 122.063 120.300 -0.184 0.000 2.549 83 Y HA 0.746 6.009 4.550 1.187 0.000 0.339 83 Y C 0.227 176.079 175.900 -0.080 0.000 1.053 83 Y CA -1.227 56.817 58.100 -0.094 0.000 1.105 83 Y CB 1.938 40.345 38.460 -0.089 0.000 1.258 83 Y HN 0.694 nan 8.280 nan 0.000 0.478 84 E N 2.301 122.599 120.200 0.164 0.000 2.294 84 E HA 0.247 5.313 4.350 1.192 0.000 0.272 84 E C -1.284 175.400 176.600 0.139 0.000 0.896 84 E CA -0.649 55.824 56.400 0.122 0.000 0.802 84 E CB 1.027 30.857 29.700 0.217 0.000 1.267 84 E HN 0.828 nan 8.360 nan 0.000 0.406 85 N N 3.510 122.280 118.700 0.117 0.000 2.996 85 N HA 0.232 5.688 4.740 1.192 0.000 0.312 85 N C 0.825 176.386 175.510 0.084 0.000 1.362 85 N CA -0.118 52.997 53.050 0.108 0.000 0.714 85 N CB 0.187 38.740 38.487 0.110 0.000 1.171 85 N HN 0.519 nan 8.380 nan 0.000 0.478 86 R N -1.669 118.872 120.500 0.069 0.000 2.316 86 R HA 0.308 5.363 4.340 1.192 0.000 0.201 86 R C 1.652 177.978 176.300 0.043 0.000 0.888 86 R CA 0.952 57.083 56.100 0.052 0.000 1.041 86 R CB -1.119 29.207 30.300 0.043 0.000 1.115 86 R HN 0.593 nan 8.270 nan 0.000 0.559 87 T N -1.915 112.668 114.554 0.047 0.000 2.904 87 T HA 0.213 5.278 4.350 1.192 0.000 0.243 87 T C -0.010 174.720 174.700 0.049 0.000 1.024 87 T CA 0.577 62.700 62.100 0.039 0.000 1.158 87 T CB -0.148 68.740 68.868 0.033 0.000 0.867 87 T HN 0.110 nan 8.240 nan 0.000 0.429 88 D N -0.128 120.316 120.400 0.074 0.000 2.650 88 D HA 0.656 6.012 4.640 1.192 0.000 0.255 88 D C -1.299 175.033 176.300 0.054 0.000 1.135 88 D CA -0.624 53.430 54.000 0.089 0.000 1.099 88 D CB 1.746 42.652 40.800 0.177 0.000 1.273 88 D HN 0.056 nan 8.370 nan 0.000 0.628 89 V N 0.793 120.709 119.914 0.004 0.000 2.525 89 V HA 0.402 5.238 4.120 1.192 0.000 0.299 89 V C -0.722 175.280 176.094 -0.154 0.000 1.034 89 V CA -0.844 61.378 62.300 -0.129 0.000 0.863 89 V CB 1.602 33.262 31.823 -0.271 0.000 0.999 89 V HN 0.306 nan 8.190 nan 0.000 0.423 90 V N 6.106 125.921 119.914 -0.165 0.000 2.394 90 V HA 0.499 5.334 4.120 1.192 0.000 0.282 90 V C -0.107 175.794 176.094 -0.323 0.000 1.031 90 V CA -0.494 61.611 62.300 -0.325 0.000 0.881 90 V CB 1.477 33.090 31.823 -0.350 0.000 0.982 90 V HN 0.651 nan 8.190 nan 0.000 0.451 91 L N 5.475 126.467 121.223 -0.386 0.000 2.295 91 L HA 0.552 5.607 4.340 1.192 0.000 0.285 91 L C -0.574 176.085 176.870 -0.351 0.000 1.035 91 L CA -0.652 54.005 54.840 -0.305 0.000 0.806 91 L CB 1.668 43.581 42.059 -0.243 0.000 1.214 91 L HN 0.423 nan 8.230 nan 0.000 0.426 92 I N 5.174 125.550 120.570 -0.323 0.000 2.307 92 I HA 0.345 5.230 4.170 1.192 0.000 0.287 92 I C 0.104 176.092 176.117 -0.215 0.000 1.054 92 I CA -0.073 60.987 61.300 -0.400 0.000 1.218 92 I CB 0.459 38.088 38.000 -0.618 0.000 1.398 92 I HN 0.454 nan 8.210 nan 0.000 0.475 93 L N 3.985 125.132 121.223 -0.127 0.000 2.358 93 L HA 0.458 5.514 4.340 1.192 0.000 0.268 93 L C 0.879 177.808 176.870 0.098 0.000 1.032 93 L CA -0.883 53.942 54.840 -0.024 0.000 0.805 93 L CB 1.501 43.537 42.059 -0.037 0.000 1.253 93 L HN 0.530 nan 8.230 nan 0.000 0.452 94 E N 1.020 121.283 120.200 0.106 0.000 2.418 94 E HA 0.063 5.129 4.350 1.192 0.000 0.261 94 E C -1.227 175.431 176.600 0.097 0.000 1.070 94 E CA -0.525 55.957 56.400 0.138 0.000 0.931 94 E CB 1.024 30.765 29.700 0.069 0.000 0.954 94 E HN 0.288 nan 8.360 nan 0.000 0.439 95 L N 4.870 126.137 121.223 0.074 0.000 2.282 95 L HA 0.276 5.331 4.340 1.192 0.000 0.288 95 L C -1.236 175.652 176.870 0.030 0.000 1.033 95 L CA -0.529 54.339 54.840 0.046 0.000 0.807 95 L CB 1.555 43.629 42.059 0.025 0.000 1.209 95 L HN 0.311 nan 8.230 nan 0.000 0.423 96 V N 4.838 124.775 119.914 0.038 0.000 2.357 96 V HA 0.379 5.214 4.120 1.192 0.000 0.284 96 V C 0.558 176.677 176.094 0.041 0.000 1.018 96 V CA -0.168 62.155 62.300 0.039 0.000 0.841 96 V CB 1.007 32.858 31.823 0.046 0.000 0.991 96 V HN 0.942 nan 8.190 nan 0.000 0.437 97 S N 3.126 118.850 115.700 0.039 0.000 2.505 97 S HA 0.075 5.261 4.470 1.192 0.000 0.216 97 S C 2.067 176.699 174.600 0.054 0.000 1.018 97 S CA 0.528 58.754 58.200 0.044 0.000 0.911 97 S CB 0.638 63.861 63.200 0.037 0.000 0.818 97 S HN 0.944 nan 8.310 nan 0.000 0.497 98 G N 1.777 110.610 108.800 0.055 0.000 2.537 98 G HA2 0.276 4.951 3.960 1.192 0.000 0.220 98 G HA3 0.276 4.951 3.960 1.192 0.000 0.220 98 G C 0.913 175.861 174.900 0.080 0.000 1.111 98 G CA 0.605 45.741 45.100 0.061 0.000 0.748 98 G HN 0.873 nan 8.290 nan 0.000 0.564 99 G N -0.441 108.403 108.800 0.073 0.000 2.693 99 G HA2 -0.201 4.475 3.960 1.192 0.000 0.226 99 G HA3 -0.201 4.475 3.960 1.192 0.000 0.226 99 G C -0.399 174.554 174.900 0.089 0.000 1.354 99 G CA -0.197 44.952 45.100 0.082 0.000 0.873 99 G HN 0.512 nan 8.290 nan 0.000 0.562 100 E N 0.575 120.836 120.200 0.102 0.000 2.152 100 E HA 0.343 5.409 4.350 1.192 0.000 0.285 100 E C 1.534 178.245 176.600 0.186 0.000 1.043 100 E CA -0.344 56.125 56.400 0.115 0.000 0.839 100 E CB 1.463 31.219 29.700 0.093 0.000 1.069 100 E HN 0.696 nan 8.360 nan 0.000 0.399 101 L N 4.488 125.816 121.223 0.176 0.000 2.095 101 L HA -0.317 4.739 4.340 1.192 0.000 0.229 101 L C 1.439 178.470 176.870 0.269 0.000 1.097 101 L CA 2.034 56.990 54.840 0.193 0.000 0.813 101 L CB -0.632 41.548 42.059 0.202 0.000 0.907 101 L HN 0.593 nan 8.230 nan 0.000 0.445 102 F N 0.567 120.540 119.950 0.038 0.000 2.091 102 F HA -0.244 5.002 4.527 1.198 0.000 0.299 102 F C 2.429 178.258 175.800 0.050 0.000 1.103 102 F CA 1.959 59.978 58.000 0.032 0.000 1.228 102 F CB -1.028 37.989 39.000 0.029 0.000 0.984 102 F HN 0.270 nan 8.300 nan 0.000 0.477 103 D N -0.572 119.979 120.400 0.252 0.000 2.104 103 D HA -0.234 5.122 4.640 1.192 0.000 0.194 103 D C 2.152 178.521 176.300 0.115 0.000 0.994 103 D CA 1.333 55.422 54.000 0.149 0.000 0.830 103 D CB -1.005 39.877 40.800 0.137 0.000 0.959 103 D HN 0.264 nan 8.370 nan 0.000 0.452 104 F N 1.784 121.746 119.950 0.019 0.000 2.043 104 F HA -0.220 5.024 4.527 1.196 0.000 0.297 104 F C 2.204 177.966 175.800 -0.063 0.000 1.121 104 F CA 1.410 59.405 58.000 -0.009 0.000 1.199 104 F CB -0.562 38.442 39.000 0.007 0.000 0.968 104 F HN -0.114 nan 8.300 nan 0.000 0.478 105 L N 0.252 121.541 121.223 0.110 0.000 2.089 105 L HA -0.330 4.725 4.340 1.192 0.000 0.213 105 L C 2.807 179.533 176.870 -0.240 0.000 1.079 105 L CA 1.174 55.930 54.840 -0.141 0.000 0.758 105 L CB -1.552 40.355 42.059 -0.254 0.000 0.891 105 L HN 0.414 nan 8.230 nan 0.000 0.433 106 A N 0.079 122.797 122.820 -0.170 0.000 1.852 106 A HA -0.337 4.698 4.320 1.192 0.000 0.217 106 A C 2.130 179.611 177.584 -0.172 0.000 1.215 106 A CA 2.201 54.158 52.037 -0.134 0.000 0.641 106 A CB -0.878 18.084 19.000 -0.063 0.000 0.838 106 A HN 0.508 nan 8.150 nan 0.000 0.450 107 Q N -0.046 119.628 119.800 -0.210 0.000 2.250 107 Q HA -0.217 4.838 4.340 1.192 0.000 0.215 107 Q C 0.273 176.140 176.000 -0.221 0.000 1.002 107 Q CA 1.519 57.192 55.803 -0.217 0.000 0.910 107 Q CB -0.445 28.123 28.738 -0.283 0.000 0.939 107 Q HN 0.571 nan 8.270 nan 0.000 0.416 108 K N 1.105 121.334 120.400 -0.285 0.000 2.350 108 K HA -0.008 5.028 4.320 1.192 0.000 0.279 108 K C 0.901 177.422 176.600 -0.132 0.000 1.027 108 K CA -0.222 55.940 56.287 -0.209 0.000 0.969 108 K CB 0.784 33.156 32.500 -0.213 0.000 0.954 108 K HN 0.148 nan 8.250 nan 0.000 0.474 109 E N 2.003 122.146 120.200 -0.095 0.000 1.994 109 E HA -0.125 4.940 4.350 1.192 0.000 0.197 109 E C 0.628 177.184 176.600 -0.072 0.000 0.982 109 E CA 0.993 57.348 56.400 -0.074 0.000 0.855 109 E CB 0.028 29.692 29.700 -0.060 0.000 0.806 109 E HN 0.624 nan 8.360 nan 0.000 0.495 110 S N -0.353 115.310 115.700 -0.063 0.000 2.713 110 S HA 0.454 5.639 4.470 1.192 0.000 0.277 110 S C -0.414 174.162 174.600 -0.040 0.000 1.168 110 S CA -0.844 57.321 58.200 -0.058 0.000 0.994 110 S CB 1.512 64.674 63.200 -0.062 0.000 1.054 110 S HN 0.261 nan 8.310 nan 0.000 0.555 111 L N 1.680 122.888 121.223 -0.024 0.000 2.505 111 L HA 0.577 5.632 4.340 1.192 0.000 0.266 111 L C -0.337 176.554 176.870 0.035 0.000 0.954 111 L CA -0.112 54.736 54.840 0.012 0.000 0.852 111 L CB 2.020 44.071 42.059 -0.013 0.000 1.282 111 L HN 0.993 nan 8.230 nan 0.000 0.403 112 S N 2.469 118.203 115.700 0.056 0.000 2.586 112 S HA 0.377 5.562 4.470 1.192 0.000 0.274 112 S C 0.709 175.357 174.600 0.080 0.000 1.281 112 S CA -0.300 57.931 58.200 0.051 0.000 1.035 112 S CB 1.177 64.393 63.200 0.028 0.000 0.962 112 S HN 0.784 nan 8.310 nan 0.000 0.512 113 E N 1.134 121.394 120.200 0.100 0.000 2.085 113 E HA -0.223 4.843 4.350 1.192 0.000 0.194 113 E C 1.821 178.390 176.600 -0.051 0.000 0.994 113 E CA 1.357 57.849 56.400 0.153 0.000 0.801 113 E CB -0.161 29.716 29.700 0.296 0.000 0.743 113 E HN 0.899 nan 8.360 nan 0.000 0.453 114 E N 1.113 121.261 120.200 -0.086 0.000 2.070 114 E HA -0.280 4.786 4.350 1.192 0.000 0.197 114 E C 2.098 178.615 176.600 -0.139 0.000 1.004 114 E CA 1.367 57.663 56.400 -0.174 0.000 0.805 114 E CB -0.002 29.630 29.700 -0.113 0.000 0.744 114 E HN 0.255 nan 8.360 nan 0.000 0.451 115 E N -0.219 119.964 120.200 -0.028 0.000 2.077 115 E HA -0.191 4.874 4.350 1.192 0.000 0.193 115 E C 1.944 178.665 176.600 0.201 0.000 0.989 115 E CA 1.018 57.444 56.400 0.044 0.000 0.800 115 E CB -0.138 29.645 29.700 0.139 0.000 0.746 115 E HN 0.310 nan 8.360 nan 0.000 0.452 116 A N 0.705 123.663 122.820 0.229 0.000 1.877 116 A HA -0.213 4.823 4.320 1.192 0.000 0.216 116 A C 2.461 180.182 177.584 0.228 0.000 1.186 116 A CA 2.487 54.737 52.037 0.355 0.000 0.620 116 A CB -1.407 17.746 19.000 0.255 0.000 0.822 116 A HN 0.534 nan 8.150 nan 0.000 0.443 117 T N -1.430 113.013 114.554 -0.183 0.000 2.778 117 T HA -0.194 4.871 4.350 1.192 0.000 0.269 117 T C 1.944 176.515 174.700 -0.215 0.000 1.050 117 T CA 1.853 63.675 62.100 -0.464 0.000 1.137 117 T CB -0.819 67.491 68.868 -0.930 0.000 0.860 117 T HN 0.379 nan 8.240 nan 0.000 0.468 118 S N 2.252 117.824 115.700 -0.212 0.000 2.378 118 S HA -0.084 5.102 4.470 1.192 0.000 0.221 118 S C 1.592 176.029 174.600 -0.271 0.000 1.037 118 S CA 1.674 59.675 58.200 -0.332 0.000 1.069 118 S CB -0.908 61.932 63.200 -0.600 0.000 1.006 118 S HN 0.584 nan 8.310 nan 0.000 0.423 119 F N 1.993 121.922 119.950 -0.034 0.000 2.011 119 F HA -0.130 5.109 4.527 1.187 0.000 0.296 119 F C 2.446 178.266 175.800 0.034 0.000 1.144 119 F CA 0.758 58.759 58.000 0.001 0.000 1.185 119 F CB -1.144 37.872 39.000 0.025 0.000 0.961 119 F HN 0.084 nan 8.300 nan 0.000 0.485 120 I N 0.598 121.358 120.570 0.316 0.000 2.147 120 I HA -0.415 4.470 4.170 1.192 0.000 0.245 120 I C 2.395 178.608 176.117 0.160 0.000 1.059 120 I CA 2.086 63.540 61.300 0.257 0.000 1.320 120 I CB -1.289 36.903 38.000 0.320 0.000 1.021 120 I HN 0.287 nan 8.210 nan 0.000 0.415 121 K N 0.866 121.303 120.400 0.060 0.000 2.032 121 K HA -0.224 4.812 4.320 1.192 0.000 0.209 121 K C 2.178 178.809 176.600 0.052 0.000 1.048 121 K CA 1.542 57.844 56.287 0.026 0.000 0.927 121 K CB -0.082 32.389 32.500 -0.049 0.000 0.712 121 K HN 0.386 nan 8.250 nan 0.000 0.441 122 Q N 0.455 120.280 119.800 0.040 0.000 2.045 122 Q HA -0.218 4.838 4.340 1.192 0.000 0.206 122 Q C 2.225 178.255 176.000 0.050 0.000 0.991 122 Q CA 2.196 58.028 55.803 0.049 0.000 0.851 122 Q CB -0.357 28.401 28.738 0.033 0.000 0.911 122 Q HN 0.414 nan 8.270 nan 0.000 0.418 123 I N 0.832 121.446 120.570 0.073 0.000 2.181 123 I HA -0.368 4.517 4.170 1.192 0.000 0.247 123 I C 2.323 178.464 176.117 0.040 0.000 1.081 123 I CA 1.346 62.681 61.300 0.059 0.000 1.340 123 I CB -0.464 37.601 38.000 0.108 0.000 1.036 123 I HN 0.241 nan 8.210 nan 0.000 0.417 124 L N 0.023 121.290 121.223 0.074 0.000 1.994 124 L HA -0.247 4.809 4.340 1.192 0.000 0.208 124 L C 2.323 179.222 176.870 0.049 0.000 1.071 124 L CA 1.438 56.319 54.840 0.068 0.000 0.745 124 L CB -0.810 41.315 42.059 0.110 0.000 0.892 124 L HN 0.291 nan 8.230 nan 0.000 0.431 125 D N 0.142 120.587 120.400 0.075 0.000 2.133 125 D HA -0.172 5.183 4.640 1.192 0.000 0.195 125 D C 2.028 178.354 176.300 0.043 0.000 0.997 125 D CA 1.776 55.856 54.000 0.133 0.000 0.840 125 D CB -0.204 40.722 40.800 0.210 0.000 0.947 125 D HN 0.433 nan 8.370 nan 0.000 0.452 126 G N 0.825 109.540 108.800 -0.142 0.000 2.404 126 G HA2 -0.171 4.504 3.960 1.192 0.000 0.215 126 G HA3 -0.171 4.504 3.960 1.192 0.000 0.215 126 G C 1.921 176.750 174.900 -0.119 0.000 1.174 126 G CA 0.595 45.449 45.100 -0.410 0.000 0.780 126 G HN 0.212 nan 8.290 nan 0.000 0.537 127 V N 1.520 121.408 119.914 -0.044 0.000 2.392 127 V HA -0.230 4.605 4.120 1.192 0.000 0.249 127 V C 2.610 178.693 176.094 -0.017 0.000 1.059 127 V CA 2.063 64.348 62.300 -0.025 0.000 1.051 127 V CB -0.620 31.128 31.823 -0.124 0.000 0.658 127 V HN 0.446 nan 8.190 nan 0.000 0.455 128 N N -0.112 118.590 118.700 0.004 0.000 2.025 128 N HA -0.263 5.192 4.740 1.192 0.000 0.194 128 N C 1.801 177.407 175.510 0.161 0.000 1.044 128 N CA 2.147 55.236 53.050 0.065 0.000 0.851 128 N CB -0.519 38.033 38.487 0.108 0.000 1.036 128 N HN 0.521 nan 8.380 nan 0.000 0.422 129 Y N 1.150 121.511 120.300 0.102 0.000 2.030 129 Y HA -0.315 4.944 4.550 1.182 0.000 0.272 129 Y C 2.012 177.995 175.900 0.139 0.000 1.185 129 Y CA 2.068 60.267 58.100 0.165 0.000 1.120 129 Y CB -0.777 37.829 38.460 0.243 0.000 0.955 129 Y HN 0.150 nan 8.280 nan 0.000 0.495 130 L N -1.139 120.221 121.223 0.228 0.000 1.929 130 L HA -0.396 4.660 4.340 1.192 0.000 0.229 130 L C 2.408 179.347 176.870 0.114 0.000 1.086 130 L CA 1.883 56.832 54.840 0.181 0.000 0.798 130 L CB -1.349 40.890 42.059 0.301 0.000 0.898 130 L HN 0.264 nan 8.230 nan 0.000 0.436 131 H N -0.403 118.664 119.070 -0.005 0.000 2.375 131 H HA -0.221 5.046 4.556 1.184 0.000 0.289 131 H C 2.306 177.611 175.328 -0.039 0.000 1.121 131 H CA 2.100 58.136 56.048 -0.020 0.000 1.207 131 H CB -1.095 28.673 29.762 0.010 0.000 1.355 131 H HN 0.394 nan 8.280 nan 0.000 0.486 132 T N 0.637 115.231 114.554 0.067 0.000 2.788 132 T HA -0.093 4.973 4.350 1.192 0.000 0.268 132 T C 1.696 176.347 174.700 -0.082 0.000 1.044 132 T CA 1.110 63.201 62.100 -0.016 0.000 1.139 132 T CB 0.031 68.870 68.868 -0.049 0.000 0.867 132 T HN 0.288 nan 8.240 nan 0.000 0.454 133 K N 0.888 121.200 120.400 -0.145 0.000 2.551 133 K HA 0.126 5.162 4.320 1.192 0.000 0.192 133 K C 0.089 176.635 176.600 -0.090 0.000 1.027 133 K CA 0.108 56.308 56.287 -0.146 0.000 1.059 133 K CB 0.015 32.396 32.500 -0.198 0.000 0.831 133 K HN 0.269 nan 8.250 nan 0.000 0.508 134 K N 0.688 121.041 120.400 -0.078 0.000 3.939 134 K HA -0.154 4.882 4.320 1.192 0.000 0.281 134 K C -0.905 175.621 176.600 -0.123 0.000 0.981 134 K CA 0.445 56.676 56.287 -0.093 0.000 0.833 134 K CB -1.236 31.227 32.500 -0.062 0.000 1.501 134 K HN 0.206 nan 8.250 nan 0.000 0.445 135 I N 0.059 120.529 120.570 -0.167 0.000 2.802 135 I HA 0.613 5.499 4.170 1.192 0.000 0.298 135 I C -0.546 175.372 176.117 -0.332 0.000 1.176 135 I CA -1.141 60.055 61.300 -0.173 0.000 1.025 135 I CB 2.348 40.320 38.000 -0.047 0.000 1.243 135 I HN 0.254 nan 8.210 nan 0.000 0.424 136 A N 3.136 125.683 122.820 -0.454 0.000 2.319 136 A HA 0.356 5.392 4.320 1.192 0.000 0.310 136 A C 0.372 177.621 177.584 -0.558 0.000 1.152 136 A CA -0.452 51.128 52.037 -0.762 0.000 0.783 136 A CB 0.494 18.480 19.000 -1.690 0.000 1.184 136 A HN 0.927 nan 8.150 nan 0.000 0.474 137 H N 2.737 121.600 119.070 -0.346 0.000 2.421 137 H HA -0.146 5.079 4.556 1.115 0.000 0.298 137 H C 0.334 175.582 175.328 -0.133 0.000 1.087 137 H CA 2.106 57.978 56.048 -0.293 0.000 1.330 137 H CB -0.068 29.523 29.762 -0.284 0.000 1.388 137 H HN 0.839 nan 8.280 nan 0.000 0.526 138 F N -0.243 119.788 119.950 0.135 0.000 3.030 138 F HA -0.266 4.976 4.527 1.191 0.000 0.302 138 F C 0.621 176.509 175.800 0.147 0.000 0.749 138 F CA 1.601 59.680 58.000 0.132 0.000 1.040 138 F CB -1.669 37.299 39.000 -0.052 0.000 1.383 138 F HN 0.342 nan 8.300 nan 0.000 0.368 139 D N 0.241 120.904 120.400 0.438 0.000 2.940 139 D HA 0.279 5.635 4.640 1.192 0.000 0.366 139 D C -0.187 176.175 176.300 0.103 0.000 1.446 139 D CA -0.034 54.130 54.000 0.274 0.000 0.780 139 D CB 0.007 40.893 40.800 0.144 0.000 1.206 139 D HN 0.106 nan 8.370 nan 0.000 0.454 140 L N 2.065 123.275 121.223 -0.021 0.000 2.418 140 L HA 0.303 5.358 4.340 1.192 0.000 0.274 140 L C 0.287 176.979 176.870 -0.297 0.000 1.135 140 L CA 0.340 55.026 54.840 -0.258 0.000 0.870 140 L CB 0.223 42.190 42.059 -0.153 0.000 1.154 140 L HN 0.120 nan 8.230 nan 0.000 0.462 141 K N 2.262 122.386 120.400 -0.459 0.000 2.598 141 K HA 0.343 5.379 4.320 1.192 0.000 0.271 141 K C -2.808 173.394 176.600 -0.664 0.000 0.947 141 K CA -1.580 54.198 56.287 -0.847 0.000 0.854 141 K CB 1.378 33.216 32.500 -1.104 0.000 1.401 141 K HN -0.096 nan 8.250 nan 0.000 0.415 142 P HA -0.337 nan 4.420 nan 0.000 0.219 142 P C 0.798 177.796 177.300 -0.503 0.000 1.151 142 P CA 2.157 64.687 63.100 -0.950 0.000 0.850 142 P CB 0.123 30.854 31.700 -1.614 0.000 0.784 143 E N -0.876 119.088 120.200 -0.393 0.000 2.358 143 E HA -0.110 4.956 4.350 1.192 0.000 0.195 143 E C 1.088 177.601 176.600 -0.146 0.000 1.010 143 E CA 1.069 57.346 56.400 -0.205 0.000 0.856 143 E CB -0.866 28.738 29.700 -0.160 0.000 0.795 143 E HN 0.337 nan 8.360 nan 0.000 0.504 144 N N 0.243 118.828 118.700 -0.191 0.000 2.214 144 N HA 0.181 5.637 4.740 1.192 0.000 0.214 144 N C -0.722 174.726 175.510 -0.103 0.000 1.132 144 N CA -0.262 52.717 53.050 -0.117 0.000 0.856 144 N CB 0.703 39.114 38.487 -0.127 0.000 1.020 144 N HN 0.129 nan 8.380 nan 0.000 0.509 145 I N 2.104 122.612 120.570 -0.104 0.000 2.412 145 I HA 0.262 5.148 4.170 1.192 0.000 0.279 145 I C -0.054 176.077 176.117 0.024 0.000 1.063 145 I CA -0.012 61.266 61.300 -0.037 0.000 1.193 145 I CB 0.302 38.293 38.000 -0.015 0.000 1.370 145 I HN 0.010 nan 8.210 nan 0.000 0.479 146 M N 5.280 124.900 119.600 0.033 0.000 2.116 146 M HA 0.555 5.751 4.480 1.192 0.000 0.235 146 M C -0.099 176.231 176.300 0.051 0.000 1.193 146 M CA -0.577 54.753 55.300 0.049 0.000 0.959 146 M CB 1.176 33.805 32.600 0.049 0.000 1.313 146 M HN 0.247 nan 8.290 nan 0.000 0.530 147 L N 0.421 121.671 121.223 0.046 0.000 2.408 147 L HA 0.331 5.387 4.340 1.192 0.000 0.268 147 L C 0.940 177.839 176.870 0.048 0.000 0.986 147 L CA -0.496 54.361 54.840 0.028 0.000 0.820 147 L CB 2.375 44.418 42.059 -0.026 0.000 1.303 147 L HN 0.611 nan 8.230 nan 0.000 0.411 148 L N 0.975 122.243 121.223 0.076 0.000 1.932 148 L HA -0.137 4.918 4.340 1.192 0.000 0.217 148 L C 0.371 177.287 176.870 0.076 0.000 1.077 148 L CA 1.836 56.726 54.840 0.083 0.000 0.765 148 L CB 0.087 42.222 42.059 0.127 0.000 0.888 148 L HN 0.712 nan 8.230 nan 0.000 0.433 149 D N -1.853 118.608 120.400 0.101 0.000 2.696 149 D HA 0.133 5.489 4.640 1.192 0.000 0.251 149 D C 0.551 176.873 176.300 0.037 0.000 1.188 149 D CA -0.551 53.493 54.000 0.074 0.000 0.876 149 D CB 1.240 42.092 40.800 0.087 0.000 1.334 149 D HN 0.120 nan 8.370 nan 0.000 0.540 150 K N 2.074 122.501 120.400 0.046 0.000 2.209 150 K HA -0.099 4.936 4.320 1.192 0.000 0.204 150 K C 0.328 176.980 176.600 0.086 0.000 1.048 150 K CA 0.665 56.986 56.287 0.057 0.000 0.940 150 K CB -0.363 32.252 32.500 0.191 0.000 0.729 150 K HN 0.177 nan 8.250 nan 0.000 0.451 151 N N 2.034 120.779 118.700 0.075 0.000 2.938 151 N HA 0.095 5.551 4.740 1.192 0.000 0.286 151 N C -0.761 174.775 175.510 0.044 0.000 1.316 151 N CA 0.440 53.533 53.050 0.071 0.000 1.063 151 N CB -0.467 38.055 38.487 0.059 0.000 1.388 151 N HN 0.478 nan 8.380 nan 0.000 0.545 152 I N -5.856 114.729 120.570 0.025 0.000 2.743 152 I HA 0.381 5.266 4.170 1.192 0.000 0.292 152 I C -2.465 173.651 176.117 -0.002 0.000 1.343 152 I CA -2.167 59.123 61.300 -0.017 0.000 1.038 152 I CB 2.436 40.376 38.000 -0.101 0.000 1.311 152 I HN -0.241 nan 8.210 nan 0.000 0.426 153 P HA -0.139 nan 4.420 nan 0.000 0.220 153 P C 0.099 177.420 177.300 0.034 0.000 1.155 153 P CA 1.568 64.699 63.100 0.051 0.000 0.880 153 P CB 0.074 31.780 31.700 0.011 0.000 0.790 154 I N -1.890 118.624 120.570 -0.094 0.000 2.495 154 I HA 0.325 5.210 4.170 1.192 0.000 0.277 154 I C -2.459 173.467 176.117 -0.318 0.000 1.045 154 I CA -3.723 57.454 61.300 -0.206 0.000 1.135 154 I CB 0.734 38.570 38.000 -0.273 0.000 1.241 154 I HN -0.229 nan 8.210 nan 0.000 0.469 155 P HA 0.071 nan 4.420 nan 0.000 0.271 155 P C -0.442 176.642 177.300 -0.359 0.000 1.238 155 P CA 0.195 63.068 63.100 -0.378 0.000 0.794 155 P CB 0.363 31.825 31.700 -0.397 0.000 0.959 156 H N 1.112 120.144 119.070 -0.064 0.000 2.690 156 H HA 0.242 5.512 4.556 1.190 0.000 0.289 156 H C 0.239 175.542 175.328 -0.042 0.000 1.089 156 H CA -0.555 55.469 56.048 -0.040 0.000 1.299 156 H CB -0.052 29.702 29.762 -0.012 0.000 1.405 156 H HN 0.233 nan 8.280 nan 0.000 0.463 157 I N 3.545 124.151 120.570 0.061 0.000 2.634 157 I HA -0.024 4.861 4.170 1.192 0.000 0.284 157 I C 0.572 176.698 176.117 0.014 0.000 1.124 157 I CA 0.488 61.819 61.300 0.051 0.000 1.417 157 I CB 0.302 38.348 38.000 0.078 0.000 1.396 157 I HN 0.227 nan 8.210 nan 0.000 0.571 158 K N 7.039 127.454 120.400 0.026 0.000 2.578 158 K HA 0.445 5.480 4.320 1.192 0.000 0.250 158 K C -1.237 175.393 176.600 0.050 0.000 0.955 158 K CA -0.589 55.712 56.287 0.023 0.000 0.825 158 K CB 1.721 34.241 32.500 0.034 0.000 1.151 158 K HN 0.450 nan 8.250 nan 0.000 0.432 159 L N 5.714 126.980 121.223 0.072 0.000 2.331 159 L HA 0.474 5.530 4.340 1.192 0.000 0.278 159 L C 0.914 177.973 176.870 0.315 0.000 1.106 159 L CA -0.409 54.501 54.840 0.115 0.000 0.824 159 L CB 0.109 42.229 42.059 0.102 0.000 1.142 159 L HN 0.583 nan 8.230 nan 0.000 0.443 160 I N -1.286 119.453 120.570 0.281 0.000 3.580 160 I HA 0.586 5.471 4.170 1.192 0.000 0.296 160 I C -0.631 175.704 176.117 0.363 0.000 1.146 160 I CA -0.833 60.706 61.300 0.398 0.000 1.051 160 I CB 1.760 39.880 38.000 0.199 0.000 1.364 160 I HN 0.488 nan 8.210 nan 0.000 0.482 161 D N 0.791 121.375 120.400 0.306 0.000 4.201 161 D HA -0.203 5.153 4.640 1.192 0.000 0.238 161 D C -1.044 175.225 176.300 -0.052 0.000 1.070 161 D CA 0.703 54.790 54.000 0.146 0.000 1.208 161 D CB -0.411 40.433 40.800 0.073 0.000 0.825 161 D HN 0.552 nan 8.370 nan 0.000 0.404 162 F N 1.204 121.071 119.950 -0.139 0.000 2.791 162 F HA 0.351 4.915 4.527 0.061 0.000 0.308 162 F C 1.966 177.656 175.800 -0.182 0.000 1.138 162 F CA 0.113 57.962 58.000 -0.251 0.000 1.294 162 F CB 0.855 39.747 39.000 -0.179 0.000 0.975 162 F HN 0.351 nan 8.300 nan 0.000 0.512 163 G N 0.002 108.782 108.800 -0.033 0.000 2.394 163 G HA2 -0.130 4.546 3.960 1.192 0.000 0.215 163 G HA3 -0.130 4.546 3.960 1.192 0.000 0.215 163 G C 1.531 176.388 174.900 -0.072 0.000 1.165 163 G CA 0.407 45.492 45.100 -0.026 0.000 0.784 163 G HN 0.352 nan 8.290 nan 0.000 0.535 164 L N 0.913 122.045 121.223 -0.152 0.000 2.558 164 L HA 0.297 5.353 4.340 1.192 0.000 0.225 164 L C 1.736 178.520 176.870 -0.144 0.000 1.128 164 L CA -0.397 54.310 54.840 -0.223 0.000 0.868 164 L CB -0.160 41.718 42.059 -0.302 0.000 1.006 164 L HN 0.213 nan 8.230 nan 0.000 0.454 165 A N -0.222 122.490 122.820 -0.181 0.000 2.511 165 A HA 0.159 5.195 4.320 1.192 0.000 0.242 165 A C -0.364 177.224 177.584 0.006 0.000 1.069 165 A CA 0.355 52.310 52.037 -0.136 0.000 0.763 165 A CB -0.045 18.883 19.000 -0.120 0.000 1.001 165 A HN 0.282 nan 8.150 nan 0.000 0.498 166 H N 1.135 120.150 119.070 -0.090 0.000 2.894 166 H HA 0.322 5.592 4.556 1.190 0.000 0.367 166 H C -1.094 174.128 175.328 -0.175 0.000 1.144 166 H CA -0.486 55.488 56.048 -0.124 0.000 1.180 166 H CB 1.567 31.245 29.762 -0.141 0.000 1.758 166 H HN 0.834 nan 8.280 nan 0.000 0.541 167 E N 4.651 124.771 120.200 -0.133 0.000 2.105 167 E HA 0.173 5.238 4.350 1.192 0.000 0.285 167 E C -0.395 176.230 176.600 0.041 0.000 1.055 167 E CA -0.676 55.685 56.400 -0.065 0.000 0.843 167 E CB 0.409 30.040 29.700 -0.115 0.000 1.067 167 E HN 0.353 nan 8.360 nan 0.000 0.398 168 I N 4.381 124.948 120.570 -0.005 0.000 2.529 168 I HA 0.010 4.896 4.170 1.192 0.000 0.284 168 I C 0.252 176.374 176.117 0.009 0.000 1.082 168 I CA 0.643 61.951 61.300 0.013 0.000 1.406 168 I CB 0.915 38.905 38.000 -0.017 0.000 1.405 168 I HN 0.532 nan 8.210 nan 0.000 0.548 169 E N 4.589 124.808 120.200 0.032 0.000 2.244 169 E HA 0.323 5.388 4.350 1.192 0.000 0.266 169 E C -1.299 175.319 176.600 0.031 0.000 0.914 169 E CA -0.958 55.457 56.400 0.025 0.000 0.794 169 E CB 1.193 30.912 29.700 0.031 0.000 1.210 169 E HN 0.411 nan 8.360 nan 0.000 0.414 170 D N 0.551 120.964 120.400 0.022 0.000 2.382 170 D HA 0.172 5.527 4.640 1.192 0.000 0.245 170 D C 1.083 177.399 176.300 0.026 0.000 1.120 170 D CA 0.615 54.628 54.000 0.023 0.000 0.890 170 D CB 1.022 41.831 40.800 0.016 0.000 1.201 170 D HN 0.748 nan 8.370 nan 0.000 0.433 171 G N 0.947 109.763 108.800 0.026 0.000 2.244 171 G HA2 -0.247 4.429 3.960 1.192 0.000 0.274 171 G HA3 -0.247 4.429 3.960 1.192 0.000 0.274 171 G C 0.118 175.036 174.900 0.030 0.000 1.002 171 G CA 0.456 45.570 45.100 0.024 0.000 0.740 171 G HN 0.437 nan 8.290 nan 0.000 0.516 172 V N 0.495 120.434 119.914 0.042 0.000 2.325 172 V HA 0.378 5.214 4.120 1.192 0.000 0.280 172 V C 0.457 176.598 176.094 0.078 0.000 1.016 172 V CA -0.930 61.404 62.300 0.056 0.000 0.818 172 V CB 1.546 33.407 31.823 0.062 0.000 1.019 172 V HN 0.465 nan 8.190 nan 0.000 0.434 173 E N 3.776 124.012 120.200 0.060 0.000 2.413 173 E HA 0.280 5.346 4.350 1.192 0.000 0.263 173 E C -1.448 175.225 176.600 0.120 0.000 1.015 173 E CA -0.140 56.294 56.400 0.056 0.000 0.916 173 E CB 0.766 30.460 29.700 -0.010 0.000 0.947 173 E HN 0.516 nan 8.360 nan 0.000 0.440 174 F N 3.901 123.800 119.950 -0.085 0.000 2.607 174 F HA 0.409 5.653 4.527 1.194 0.000 0.322 174 F C -1.511 174.182 175.800 -0.177 0.000 1.176 174 F CA -0.617 57.310 58.000 -0.121 0.000 0.977 174 F CB 1.047 39.964 39.000 -0.139 0.000 1.242 174 F HN 0.301 nan 8.300 nan 0.000 0.465 175 K N 4.311 124.157 120.400 -0.923 0.000 2.435 175 K HA 0.674 5.710 4.320 1.192 0.000 0.251 175 K C -1.592 174.428 176.600 -0.967 0.000 0.954 175 K CA -1.395 54.337 56.287 -0.924 0.000 0.820 175 K CB 2.675 34.612 32.500 -0.938 0.000 1.292 175 K HN 0.633 nan 8.250 nan 0.000 0.436 176 N N 0.551 118.860 118.700 -0.652 0.000 3.533 176 N HA 0.320 5.775 4.740 1.192 0.000 0.229 176 N C -2.087 173.181 175.510 -0.404 0.000 1.418 176 N CA -0.609 52.257 53.050 -0.307 0.000 0.880 176 N CB 1.111 39.425 38.487 -0.287 0.000 1.415 176 N HN 0.584 nan 8.380 nan 0.000 0.491 177 I N 2.430 122.839 120.570 -0.268 0.000 2.410 177 I HA 0.578 5.464 4.170 1.192 0.000 0.286 177 I C -0.955 175.022 176.117 -0.233 0.000 1.009 177 I CA -0.668 60.406 61.300 -0.378 0.000 1.111 177 I CB 0.506 38.370 38.000 -0.227 0.000 1.262 177 I HN 0.483 nan 8.210 nan 0.000 0.443 178 F N 3.370 123.271 119.950 -0.082 0.000 2.831 178 F HA 0.942 6.195 4.527 1.209 0.000 0.318 178 F C 0.072 175.856 175.800 -0.026 0.000 1.174 178 F CA -1.157 56.819 58.000 -0.040 0.000 0.918 178 F CB 0.497 39.485 39.000 -0.019 0.000 1.364 178 F HN 0.709 nan 8.300 nan 0.000 0.475 179 G N 0.175 109.226 108.800 0.418 0.000 2.795 179 G HA2 0.122 4.798 3.960 1.192 0.000 0.664 179 G HA3 0.122 4.798 3.960 1.192 0.000 0.664 179 G C -0.733 174.270 174.900 0.173 0.000 1.381 179 G CA -0.556 44.724 45.100 0.300 0.000 0.853 179 G HN 1.025 nan 8.290 nan 0.000 0.545 180 T N 2.817 117.484 114.554 0.187 0.000 2.870 180 T HA 0.408 5.474 4.350 1.192 0.000 0.300 180 T C -0.640 174.160 174.700 0.168 0.000 0.989 180 T CA 0.149 62.364 62.100 0.193 0.000 1.139 180 T CB 1.275 70.329 68.868 0.311 0.000 0.920 180 T HN 0.405 nan 8.240 nan 0.000 0.537 181 P HA -0.157 nan 4.420 nan 0.000 0.216 181 P C 1.423 178.723 177.300 -0.001 0.000 1.154 181 P CA 0.949 64.059 63.100 0.016 0.000 0.865 181 P CB 0.249 31.950 31.700 0.001 0.000 0.789 182 E N -1.416 118.785 120.200 0.001 0.000 2.077 182 E HA -0.166 4.900 4.350 1.192 0.000 0.193 182 E C 1.019 177.425 176.600 -0.323 0.000 0.989 182 E CA 1.052 57.328 56.400 -0.206 0.000 0.800 182 E CB -0.286 29.171 29.700 -0.405 0.000 0.746 182 E HN 0.229 nan 8.360 nan 0.000 0.452 183 F N 0.232 120.252 119.950 0.116 0.000 2.727 183 F HA 0.129 5.382 4.527 1.210 0.000 0.302 183 F C 0.462 176.373 175.800 0.186 0.000 1.097 183 F CA -0.480 57.628 58.000 0.180 0.000 1.330 183 F CB 0.270 39.345 39.000 0.125 0.000 1.084 183 F HN -0.163 nan 8.300 nan 0.000 0.578 184 V N -0.632 119.380 119.914 0.163 0.000 2.834 184 V HA 0.743 5.578 4.120 1.192 0.000 0.301 184 V C 0.499 176.325 176.094 -0.446 0.000 1.066 184 V CA -1.503 60.772 62.300 -0.042 0.000 1.052 184 V CB 0.514 32.264 31.823 -0.122 0.000 1.021 184 V HN 0.096 nan 8.190 nan 0.000 0.480 185 A N 3.751 126.164 122.820 -0.677 0.000 2.246 185 A HA 0.697 5.733 4.320 1.192 0.000 0.291 185 A C -1.423 175.546 177.584 -1.025 0.000 1.103 185 A CA -1.560 49.601 52.037 -1.459 0.000 0.844 185 A CB 0.246 18.778 19.000 -0.780 0.000 1.136 185 A HN 0.711 nan 8.150 nan 0.000 0.500 186 P HA -0.165 nan 4.420 nan 0.000 0.216 186 P C 1.205 178.261 177.300 -0.407 0.000 1.153 186 P CA 1.582 64.304 63.100 -0.631 0.000 0.848 186 P CB 0.026 31.409 31.700 -0.529 0.000 0.787 187 E N -0.134 119.858 120.200 -0.346 0.000 2.273 187 E HA -0.179 4.887 4.350 1.192 0.000 0.198 187 E C 1.747 178.168 176.600 -0.299 0.000 1.002 187 E CA 1.164 57.411 56.400 -0.255 0.000 0.828 187 E CB -1.025 28.567 29.700 -0.180 0.000 0.747 187 E HN 0.310 nan 8.360 nan 0.000 0.491 188 I N 0.887 121.237 120.570 -0.367 0.000 2.260 188 I HA -0.188 4.698 4.170 1.192 0.000 0.237 188 I C 2.559 178.477 176.117 -0.332 0.000 1.075 188 I CA 0.494 61.539 61.300 -0.425 0.000 1.376 188 I CB -0.340 37.351 38.000 -0.515 0.000 1.107 188 I HN -0.091 nan 8.210 nan 0.000 0.420 189 V N 1.573 121.291 119.914 -0.326 0.000 2.313 189 V HA -0.308 4.528 4.120 1.192 0.000 0.253 189 V C 0.549 176.530 176.094 -0.188 0.000 1.070 189 V CA 2.127 64.275 62.300 -0.253 0.000 1.057 189 V CB -1.287 30.374 31.823 -0.270 0.000 0.653 189 V HN 0.537 nan 8.190 nan 0.000 0.450 190 N N -0.439 118.151 118.700 -0.183 0.000 3.209 190 N HA 0.201 5.657 4.740 1.192 0.000 0.309 190 N C -0.069 175.401 175.510 -0.066 0.000 1.384 190 N CA -0.449 52.531 53.050 -0.116 0.000 1.173 190 N CB -0.473 37.942 38.487 -0.120 0.000 1.460 190 N HN 0.429 nan 8.380 nan 0.000 0.534 191 Y N 0.952 121.112 120.300 -0.233 0.000 3.063 191 Y HA -0.362 4.902 4.550 1.191 0.000 0.222 191 Y C -0.338 175.433 175.900 -0.214 0.000 1.071 191 Y CA 0.563 58.516 58.100 -0.244 0.000 0.749 191 Y CB -1.022 37.317 38.460 -0.202 0.000 1.094 191 Y HN 0.401 nan 8.280 nan 0.000 0.397 192 E N 3.477 123.497 120.200 -0.300 0.000 2.393 192 E HA 0.439 5.504 4.350 1.192 0.000 0.265 192 E C -2.603 173.800 176.600 -0.328 0.000 0.941 192 E CA -2.689 53.532 56.400 -0.299 0.000 0.801 192 E CB 1.475 31.061 29.700 -0.190 0.000 1.313 192 E HN 0.088 nan 8.360 nan 0.000 0.435 193 P HA -0.057 nan 4.420 nan 0.000 0.258 193 P C -1.023 176.211 177.300 -0.110 0.000 1.172 193 P CA 0.822 63.819 63.100 -0.171 0.000 0.762 193 P CB 0.214 31.855 31.700 -0.099 0.000 0.764 194 L N 3.299 124.481 121.223 -0.068 0.000 2.343 194 L HA 0.805 5.861 4.340 1.192 0.000 0.275 194 L C 1.079 178.099 176.870 0.251 0.000 1.056 194 L CA -0.137 54.742 54.840 0.064 0.000 0.804 194 L CB 1.657 43.722 42.059 0.010 0.000 1.203 194 L HN 0.459 nan 8.230 nan 0.000 0.440 195 G N 0.860 109.844 108.800 0.306 0.000 2.687 195 G HA2 0.416 5.092 3.960 1.192 0.000 0.291 195 G HA3 0.416 5.092 3.960 1.192 0.000 0.291 195 G C 0.294 175.333 174.900 0.231 0.000 1.420 195 G CA -0.798 44.454 45.100 0.253 0.000 0.796 195 G HN 0.522 nan 8.290 nan 0.000 0.485 196 L N -0.172 121.067 121.223 0.026 0.000 2.270 196 L HA -0.158 4.898 4.340 1.192 0.000 0.217 196 L C 2.661 179.627 176.870 0.160 0.000 1.107 196 L CA 1.427 56.196 54.840 -0.118 0.000 0.772 196 L CB -0.337 41.548 42.059 -0.290 0.000 0.902 196 L HN 0.611 nan 8.230 nan 0.000 0.439 197 E N 0.577 120.885 120.200 0.179 0.000 2.147 197 E HA -0.264 4.801 4.350 1.192 0.000 0.199 197 E C 2.288 179.036 176.600 0.247 0.000 1.005 197 E CA 1.443 57.963 56.400 0.199 0.000 0.810 197 E CB -0.412 29.378 29.700 0.150 0.000 0.736 197 E HN 0.534 nan 8.360 nan 0.000 0.460 198 A N 1.716 124.709 122.820 0.288 0.000 1.859 198 A HA -0.322 4.713 4.320 1.192 0.000 0.218 198 A C 1.880 179.682 177.584 0.362 0.000 1.209 198 A CA 2.129 54.364 52.037 0.332 0.000 0.639 198 A CB -0.986 18.340 19.000 0.542 0.000 0.835 198 A HN 0.164 nan 8.150 nan 0.000 0.450 199 D N -0.770 119.845 120.400 0.358 0.000 2.220 199 D HA -0.197 5.158 4.640 1.192 0.000 0.198 199 D C 1.929 178.382 176.300 0.255 0.000 1.001 199 D CA 1.532 55.714 54.000 0.303 0.000 0.875 199 D CB -0.279 40.706 40.800 0.309 0.000 0.921 199 D HN 0.318 nan 8.370 nan 0.000 0.454 200 M N -0.791 118.959 119.600 0.251 0.000 2.132 200 M HA -0.131 5.064 4.480 1.192 0.000 0.263 200 M C 2.174 178.579 176.300 0.174 0.000 1.065 200 M CA 0.757 56.155 55.300 0.163 0.000 1.122 200 M CB -1.322 31.361 32.600 0.138 0.000 1.365 200 M HN 0.337 nan 8.290 nan 0.000 0.411 201 W N 1.777 123.110 121.300 0.055 0.000 2.305 201 W HA -0.240 5.132 4.660 1.187 0.000 0.308 201 W C 2.020 178.576 176.519 0.060 0.000 1.226 201 W CA 2.203 59.568 57.345 0.033 0.000 1.253 201 W CB -0.634 28.843 29.460 0.028 0.000 1.146 201 W HN 0.253 nan 8.180 nan 0.000 0.507 202 S N 1.194 117.147 115.700 0.420 0.000 2.368 202 S HA -0.204 4.981 4.470 1.192 0.000 0.225 202 S C 1.858 176.572 174.600 0.189 0.000 1.030 202 S CA 1.588 59.998 58.200 0.350 0.000 0.999 202 S CB -0.651 62.748 63.200 0.332 0.000 0.844 202 S HN 0.149 nan 8.310 nan 0.000 0.459 203 I N 2.284 122.928 120.570 0.123 0.000 2.113 203 I HA -0.208 4.678 4.170 1.192 0.000 0.242 203 I C 2.727 178.868 176.117 0.039 0.000 1.064 203 I CA 1.821 63.173 61.300 0.087 0.000 1.320 203 I CB -2.251 35.776 38.000 0.046 0.000 1.028 203 I HN 0.377 nan 8.210 nan 0.000 0.406 204 G N 1.080 109.818 108.800 -0.104 0.000 2.514 204 G HA2 -0.214 4.462 3.960 1.192 0.000 0.217 204 G HA3 -0.214 4.462 3.960 1.192 0.000 0.217 204 G C 1.843 176.686 174.900 -0.095 0.000 1.198 204 G CA 1.435 46.409 45.100 -0.209 0.000 0.780 204 G HN 0.281 nan 8.290 nan 0.000 0.565 205 V N 1.611 121.449 119.914 -0.127 0.000 2.317 205 V HA -0.230 4.605 4.120 1.192 0.000 0.251 205 V C 2.848 179.039 176.094 0.163 0.000 1.065 205 V CA 1.524 63.796 62.300 -0.046 0.000 1.049 205 V CB -0.439 31.405 31.823 0.035 0.000 0.651 205 V HN 0.321 nan 8.190 nan 0.000 0.450 206 I N 0.224 120.950 120.570 0.260 0.000 2.142 206 I HA -0.213 4.673 4.170 1.192 0.000 0.240 206 I C 2.575 178.906 176.117 0.357 0.000 1.078 206 I CA 2.182 63.699 61.300 0.363 0.000 1.343 206 I CB -1.805 36.375 38.000 0.300 0.000 1.046 206 I HN 0.353 nan 8.210 nan 0.000 0.405 207 T N 0.559 115.284 114.554 0.285 0.000 2.684 207 T HA -0.261 4.805 4.350 1.192 0.000 0.267 207 T C 1.884 176.741 174.700 0.262 0.000 1.036 207 T CA 1.694 63.967 62.100 0.288 0.000 1.148 207 T CB -0.670 68.368 68.868 0.283 0.000 0.863 207 T HN 0.268 nan 8.240 nan 0.000 0.436 208 Y N 1.707 122.069 120.300 0.102 0.000 2.128 208 Y HA -0.145 5.120 4.550 1.191 0.000 0.284 208 Y C 2.085 178.040 175.900 0.092 0.000 1.154 208 Y CA 0.845 59.021 58.100 0.127 0.000 1.149 208 Y CB -0.611 37.842 38.460 -0.011 0.000 0.976 208 Y HN 0.198 nan 8.280 nan 0.000 0.505 209 I N -0.498 120.322 120.570 0.417 0.000 2.179 209 I HA -0.325 4.561 4.170 1.192 0.000 0.242 209 I C 2.584 178.804 176.117 0.171 0.000 1.088 209 I CA 1.515 63.004 61.300 0.316 0.000 1.357 209 I CB -0.595 37.652 38.000 0.412 0.000 1.051 209 I HN 0.310 nan 8.210 nan 0.000 0.409 210 L N 0.729 122.054 121.223 0.171 0.000 1.990 210 L HA -0.273 4.782 4.340 1.192 0.000 0.213 210 L C 2.533 179.380 176.870 -0.038 0.000 1.072 210 L CA 1.766 56.592 54.840 -0.023 0.000 0.755 210 L CB -0.182 41.920 42.059 0.073 0.000 0.889 210 L HN 0.189 nan 8.230 nan 0.000 0.432 211 L N -0.706 120.529 121.223 0.020 0.000 1.961 211 L HA -0.200 4.856 4.340 1.192 0.000 0.209 211 L C 2.864 179.630 176.870 -0.174 0.000 1.075 211 L CA 1.765 56.581 54.840 -0.040 0.000 0.749 211 L CB -0.974 41.071 42.059 -0.023 0.000 0.890 211 L HN 0.457 nan 8.230 nan 0.000 0.433 212 S N -0.689 114.788 115.700 -0.371 0.000 2.406 212 S HA 0.004 5.189 4.470 1.192 0.000 0.228 212 S C 1.658 176.162 174.600 -0.159 0.000 1.020 212 S CA 0.785 58.697 58.200 -0.481 0.000 0.965 212 S CB 0.073 62.630 63.200 -1.072 0.000 0.798 212 S HN 0.665 nan 8.310 nan 0.000 0.488 213 G N 0.687 109.436 108.800 -0.084 0.000 2.175 213 G HA2 -0.005 4.670 3.960 1.192 0.000 0.244 213 G HA3 -0.005 4.670 3.960 1.192 0.000 0.244 213 G C 0.096 174.981 174.900 -0.025 0.000 0.982 213 G CA 0.020 45.114 45.100 -0.011 0.000 0.641 213 G HN 1.393 nan 8.290 nan 0.000 0.527 214 A N -0.216 122.534 122.820 -0.117 0.000 2.337 214 A HA 0.853 5.889 4.320 1.192 0.000 0.329 214 A C 0.278 177.874 177.584 0.019 0.000 1.146 214 A CA 0.623 52.549 52.037 -0.186 0.000 0.800 214 A CB 1.582 20.148 19.000 -0.723 0.000 1.220 214 A HN 1.438 nan 8.150 nan 0.000 0.472 215 S N 2.971 118.595 115.700 -0.127 0.000 2.489 215 S HA 0.415 5.601 4.470 1.192 0.000 0.277 215 S C -0.929 173.308 174.600 -0.605 0.000 1.230 215 S CA -1.468 56.556 58.200 -0.294 0.000 1.053 215 S CB 0.679 63.744 63.200 -0.225 0.000 0.955 215 S HN 0.564 nan 8.310 nan 0.000 0.488 216 P HA -0.125 nan 4.420 nan 0.000 0.216 216 P C 0.520 177.139 177.300 -1.136 0.000 1.150 216 P CA 1.640 63.781 63.100 -1.598 0.000 0.843 216 P CB -0.032 30.337 31.700 -2.218 0.000 0.787 217 F N -2.088 117.655 119.950 -0.346 0.000 2.724 217 F HA 0.266 5.507 4.527 1.190 0.000 0.306 217 F C 1.130 176.841 175.800 -0.148 0.000 1.100 217 F CA -0.865 57.028 58.000 -0.179 0.000 1.255 217 F CB -0.782 38.155 39.000 -0.106 0.000 1.072 217 F HN -0.242 nan 8.300 nan 0.000 0.589 218 L N 2.153 123.339 121.223 -0.062 0.000 2.737 218 L HA 0.287 5.343 4.340 1.192 0.000 0.275 218 L C 0.570 177.427 176.870 -0.020 0.000 1.179 218 L CA 0.108 54.916 54.840 -0.052 0.000 0.970 218 L CB -0.571 41.438 42.059 -0.085 0.000 1.268 218 L HN 0.180 nan 8.230 nan 0.000 0.485 219 G N 3.287 112.088 108.800 0.002 0.000 2.552 219 G HA2 0.244 4.920 3.960 1.192 0.000 0.324 219 G HA3 0.244 4.920 3.960 1.192 0.000 0.324 219 G C 0.285 175.188 174.900 0.005 0.000 1.217 219 G CA -0.318 44.787 45.100 0.007 0.000 0.989 219 G HN 0.649 nan 8.290 nan 0.000 0.490 220 D N -0.731 119.673 120.400 0.007 0.000 2.178 220 D HA -0.042 5.313 4.640 1.192 0.000 0.201 220 D C 1.386 177.689 176.300 0.006 0.000 0.980 220 D CA 1.734 55.739 54.000 0.008 0.000 0.842 220 D CB 0.148 40.953 40.800 0.009 0.000 0.948 220 D HN 0.493 nan 8.370 nan 0.000 0.472 221 T N -3.015 111.541 114.554 0.003 0.000 2.909 221 T HA 0.302 5.368 4.350 1.192 0.000 0.299 221 T C 0.680 175.377 174.700 -0.004 0.000 1.073 221 T CA -0.937 61.163 62.100 -0.000 0.000 0.999 221 T CB 3.182 72.049 68.868 -0.002 0.000 1.098 221 T HN -0.191 nan 8.240 nan 0.000 0.477 222 K N 0.980 121.376 120.400 -0.007 0.000 2.059 222 K HA -0.309 4.727 4.320 1.192 0.000 0.212 222 K C 2.164 178.751 176.600 -0.022 0.000 1.050 222 K CA 2.184 58.462 56.287 -0.015 0.000 0.927 222 K CB -0.310 32.181 32.500 -0.017 0.000 0.714 222 K HN 0.788 nan 8.250 nan 0.000 0.447 223 Q N 0.641 120.428 119.800 -0.021 0.000 2.118 223 Q HA -0.316 4.740 4.340 1.192 0.000 0.211 223 Q C 2.035 178.023 176.000 -0.021 0.000 0.998 223 Q CA 2.439 58.227 55.803 -0.024 0.000 0.872 223 Q CB -0.182 28.545 28.738 -0.018 0.000 0.925 223 Q HN 0.569 nan 8.270 nan 0.000 0.414 224 E N -0.897 119.296 120.200 -0.011 0.000 2.028 224 E HA -0.154 4.911 4.350 1.192 0.000 0.191 224 E C 1.919 178.521 176.600 0.002 0.000 0.988 224 E CA 1.900 58.299 56.400 -0.002 0.000 0.799 224 E CB -0.039 29.663 29.700 0.004 0.000 0.755 224 E HN 0.460 nan 8.360 nan 0.000 0.447 225 T N 2.084 116.639 114.554 0.001 0.000 2.580 225 T HA -0.229 4.837 4.350 1.192 0.000 0.265 225 T C 1.940 176.627 174.700 -0.022 0.000 1.063 225 T CA 1.794 63.899 62.100 0.009 0.000 1.170 225 T CB -0.559 68.307 68.868 -0.004 0.000 0.863 225 T HN 0.173 nan 8.240 nan 0.000 0.418 226 L N 0.974 122.163 121.223 -0.055 0.000 2.064 226 L HA -0.265 4.790 4.340 1.192 0.000 0.216 226 L C 3.070 179.886 176.870 -0.090 0.000 1.077 226 L CA 1.609 56.391 54.840 -0.096 0.000 0.766 226 L CB -0.938 41.067 42.059 -0.091 0.000 0.890 226 L HN 0.309 nan 8.230 nan 0.000 0.435 227 A N 0.127 122.918 122.820 -0.049 0.000 1.902 227 A HA -0.195 4.840 4.320 1.192 0.000 0.217 227 A C 2.109 179.689 177.584 -0.007 0.000 1.181 227 A CA 1.790 53.808 52.037 -0.032 0.000 0.623 227 A CB -0.560 18.432 19.000 -0.014 0.000 0.818 227 A HN 0.483 nan 8.150 nan 0.000 0.443 228 N N 0.248 118.969 118.700 0.035 0.000 2.069 228 N HA -0.147 5.309 4.740 1.192 0.000 0.191 228 N C 1.786 177.342 175.510 0.078 0.000 1.031 228 N CA 1.805 54.943 53.050 0.146 0.000 0.852 228 N CB -0.448 38.206 38.487 0.277 0.000 1.018 228 N HN 0.556 nan 8.380 nan 0.000 0.423 229 I N 1.247 121.712 120.570 -0.176 0.000 2.179 229 I HA -0.260 4.626 4.170 1.192 0.000 0.242 229 I C 2.541 178.486 176.117 -0.285 0.000 1.088 229 I CA 1.570 62.573 61.300 -0.495 0.000 1.357 229 I CB -0.721 36.956 38.000 -0.539 0.000 1.051 229 I HN 0.289 nan 8.210 nan 0.000 0.409 230 T N -1.561 112.874 114.554 -0.197 0.000 2.777 230 T HA -0.150 4.915 4.350 1.192 0.000 0.266 230 T C 1.866 176.531 174.700 -0.059 0.000 1.040 230 T CA 1.404 63.416 62.100 -0.148 0.000 1.141 230 T CB -0.742 68.053 68.868 -0.122 0.000 0.868 230 T HN 0.444 nan 8.240 nan 0.000 0.444 231 S N 0.967 116.659 115.700 -0.013 0.000 2.561 231 S HA 0.184 5.370 4.470 1.192 0.000 0.225 231 S C 0.801 175.460 174.600 0.098 0.000 0.977 231 S CA 0.094 58.313 58.200 0.032 0.000 0.926 231 S CB -0.850 62.370 63.200 0.033 0.000 0.769 231 S HN 0.677 nan 8.310 nan 0.000 0.533 232 V N 1.070 121.077 119.914 0.155 0.000 6.029 232 V HA -0.178 4.657 4.120 1.192 0.000 0.242 232 V C -0.033 176.290 176.094 0.381 0.000 0.637 232 V CA 0.879 63.393 62.300 0.357 0.000 0.603 232 V CB -2.863 29.151 31.823 0.318 0.000 0.423 232 V HN 0.609 nan 8.190 nan 0.000 0.520 233 S N 3.470 119.436 115.700 0.443 0.000 2.601 233 S HA 0.793 5.979 4.470 1.192 0.000 0.312 233 S C -0.564 174.140 174.600 0.175 0.000 1.107 233 S CA -0.552 57.782 58.200 0.224 0.000 1.129 233 S CB 1.167 64.442 63.200 0.125 0.000 0.982 233 S HN 1.034 nan 8.310 nan 0.000 0.469 234 Y N 0.273 120.464 120.300 -0.181 0.000 2.625 234 Y HA 0.824 6.092 4.550 1.196 0.000 0.338 234 Y C -1.217 174.456 175.900 -0.378 0.000 1.123 234 Y CA -1.447 56.398 58.100 -0.424 0.000 1.046 234 Y CB 0.760 38.709 38.460 -0.851 0.000 1.299 234 Y HN 0.490 nan 8.280 nan 0.000 0.464 235 D N 0.024 120.184 120.400 -0.399 0.000 2.636 235 D HA 0.441 5.796 4.640 1.192 0.000 0.275 235 D C -1.582 174.425 176.300 -0.490 0.000 1.130 235 D CA -0.715 52.996 54.000 -0.480 0.000 1.031 235 D CB 1.226 41.904 40.800 -0.203 0.000 1.451 235 D HN 0.358 nan 8.370 nan 0.000 0.505 236 F N 0.341 120.114 119.950 -0.295 0.000 2.532 236 F HA 0.242 5.484 4.527 1.191 0.000 0.313 236 F C 0.268 175.955 175.800 -0.188 0.000 1.301 236 F CA -0.971 56.589 58.000 -0.733 0.000 1.154 236 F CB -0.051 38.475 39.000 -0.789 0.000 1.335 236 F HN 0.197 nan 8.300 nan 0.000 0.542 237 D N 1.710 122.296 120.400 0.310 0.000 2.658 237 D HA -0.106 5.249 4.640 1.192 0.000 0.230 237 D C 1.366 177.955 176.300 0.482 0.000 1.118 237 D CA 0.600 54.853 54.000 0.422 0.000 0.848 237 D CB 0.926 42.067 40.800 0.569 0.000 1.160 237 D HN 0.346 nan 8.370 nan 0.000 0.497 238 E N 2.765 123.092 120.200 0.212 0.000 2.265 238 E HA -0.214 4.851 4.350 1.192 0.000 0.196 238 E C 1.423 177.990 176.600 -0.055 0.000 0.996 238 E CA 0.442 56.894 56.400 0.086 0.000 0.832 238 E CB 0.009 29.714 29.700 0.008 0.000 0.756 238 E HN 0.708 nan 8.360 nan 0.000 0.491 239 E N -0.815 119.306 120.200 -0.131 0.000 2.455 239 E HA -0.166 4.899 4.350 1.192 0.000 0.202 239 E C 0.482 176.513 176.600 -0.949 0.000 1.045 239 E CA 0.770 56.838 56.400 -0.554 0.000 0.872 239 E CB 0.092 29.368 29.700 -0.707 0.000 0.792 239 E HN 0.203 nan 8.360 nan 0.000 0.542 240 F N -2.625 117.296 119.950 -0.048 0.000 2.665 240 F HA 0.203 5.447 4.527 1.194 0.000 0.328 240 F C 0.720 176.277 175.800 -0.405 0.000 0.848 240 F CA -0.534 57.325 58.000 -0.236 0.000 1.071 240 F CB 0.189 38.971 39.000 -0.364 0.000 0.906 240 F HN -0.102 nan 8.300 nan 0.000 0.654 241 F N 1.236 121.230 119.950 0.074 0.000 2.663 241 F HA 0.183 5.425 4.527 1.191 0.000 0.299 241 F C 1.848 177.550 175.800 -0.164 0.000 1.143 241 F CA -0.058 57.918 58.000 -0.040 0.000 1.387 241 F CB -0.648 38.347 39.000 -0.008 0.000 1.019 241 F HN -0.063 nan 8.300 nan 0.000 0.523 242 S N -1.575 113.970 115.700 -0.257 0.000 2.603 242 S HA -0.063 5.123 4.470 1.192 0.000 0.229 242 S C 1.130 175.462 174.600 -0.446 0.000 0.972 242 S CA 0.665 58.632 58.200 -0.389 0.000 0.935 242 S CB -0.608 62.279 63.200 -0.522 0.000 0.769 242 S HN 0.470 nan 8.310 nan 0.000 0.536 243 H N -0.132 118.956 119.070 0.031 0.000 2.824 243 H HA 0.227 5.498 4.556 1.192 0.000 0.238 243 H C 0.272 175.620 175.328 0.033 0.000 0.931 243 H CA 0.198 56.257 56.048 0.019 0.000 1.090 243 H CB -0.740 29.022 29.762 0.001 0.000 1.433 243 H HN 0.253 nan 8.280 nan 0.000 0.437 244 T N 3.369 118.006 114.554 0.138 0.000 2.946 244 T HA 0.079 5.145 4.350 1.192 0.000 0.312 244 T C 0.899 175.634 174.700 0.057 0.000 1.066 244 T CA 0.283 62.446 62.100 0.106 0.000 1.138 244 T CB 0.572 69.508 68.868 0.113 0.000 1.014 244 T HN 0.408 nan 8.240 nan 0.000 0.544 245 S N 2.829 118.572 115.700 0.072 0.000 2.593 245 S HA 0.144 5.330 4.470 1.192 0.000 0.269 245 S C 1.182 175.751 174.600 -0.052 0.000 1.334 245 S CA -0.762 57.468 58.200 0.050 0.000 1.015 245 S CB 0.819 64.108 63.200 0.147 0.000 0.912 245 S HN 0.635 nan 8.310 nan 0.000 0.541 246 E N 0.904 121.073 120.200 -0.051 0.000 2.150 246 E HA -0.051 5.015 4.350 1.192 0.000 0.193 246 E C 1.804 178.343 176.600 -0.100 0.000 0.985 246 E CA 0.505 56.838 56.400 -0.112 0.000 0.814 246 E CB -0.403 29.260 29.700 -0.062 0.000 0.752 246 E HN 0.710 nan 8.360 nan 0.000 0.466 247 L N 0.608 121.826 121.223 -0.008 0.000 2.042 247 L HA -0.237 4.819 4.340 1.192 0.000 0.210 247 L C 2.345 179.107 176.870 -0.181 0.000 1.076 247 L CA 1.330 56.215 54.840 0.075 0.000 0.749 247 L CB -0.330 41.894 42.059 0.276 0.000 0.893 247 L HN 0.081 nan 8.230 nan 0.000 0.432 248 A N 0.145 122.640 122.820 -0.542 0.000 1.828 248 A HA -0.267 4.769 4.320 1.192 0.000 0.215 248 A C 2.152 179.359 177.584 -0.629 0.000 1.203 248 A CA 1.963 53.265 52.037 -1.226 0.000 0.614 248 A CB -0.596 17.939 19.000 -0.774 0.000 0.844 248 A HN 0.343 nan 8.150 nan 0.000 0.445 249 K N -0.306 119.793 120.400 -0.502 0.000 2.127 249 K HA -0.283 4.753 4.320 1.192 0.000 0.212 249 K C 1.903 178.316 176.600 -0.313 0.000 1.050 249 K CA 1.836 57.727 56.287 -0.661 0.000 0.929 249 K CB -0.395 31.511 32.500 -0.990 0.000 0.715 249 K HN 0.685 nan 8.250 nan 0.000 0.457 250 D N 0.390 120.687 120.400 -0.172 0.000 2.087 250 D HA -0.205 5.150 4.640 1.192 0.000 0.192 250 D C 1.809 178.135 176.300 0.043 0.000 0.993 250 D CA 1.260 55.274 54.000 0.022 0.000 0.828 250 D CB -0.184 40.707 40.800 0.151 0.000 0.968 250 D HN 0.207 nan 8.370 nan 0.000 0.448 251 F N 1.231 121.019 119.950 -0.271 0.000 2.085 251 F HA -0.315 4.925 4.527 1.189 0.000 0.299 251 F C 2.356 178.006 175.800 -0.250 0.000 1.096 251 F CA 1.321 59.015 58.000 -0.510 0.000 1.227 251 F CB -0.073 38.553 39.000 -0.623 0.000 0.983 251 F HN -0.014 nan 8.300 nan 0.000 0.482 252 I N 0.605 121.069 120.570 -0.176 0.000 2.091 252 I HA -0.338 4.547 4.170 1.192 0.000 0.239 252 I C 2.460 178.524 176.117 -0.089 0.000 1.061 252 I CA 1.788 63.006 61.300 -0.137 0.000 1.317 252 I CB -1.538 36.549 38.000 0.145 0.000 1.031 252 I HN 0.239 nan 8.210 nan 0.000 0.401 253 R N 0.806 121.371 120.500 0.108 0.000 2.117 253 R HA -0.201 4.855 4.340 1.192 0.000 0.243 253 R C 2.149 178.477 176.300 0.046 0.000 1.143 253 R CA 1.440 57.638 56.100 0.162 0.000 0.968 253 R CB -0.309 30.118 30.300 0.212 0.000 0.863 253 R HN 0.459 nan 8.270 nan 0.000 0.444 254 K N 0.206 120.599 120.400 -0.012 0.000 2.365 254 K HA -0.015 5.021 4.320 1.192 0.000 0.199 254 K C 1.854 178.407 176.600 -0.077 0.000 1.045 254 K CA 0.664 56.944 56.287 -0.012 0.000 0.962 254 K CB 0.183 32.703 32.500 0.033 0.000 0.759 254 K HN 0.198 nan 8.250 nan 0.000 0.469 255 L N 0.219 121.323 121.223 -0.198 0.000 2.316 255 L HA 0.080 5.136 4.340 1.192 0.000 0.207 255 L C 0.823 177.569 176.870 -0.208 0.000 1.070 255 L CA 0.127 54.838 54.840 -0.215 0.000 0.820 255 L CB 0.108 41.938 42.059 -0.381 0.000 0.992 255 L HN 0.055 nan 8.230 nan 0.000 0.466 256 L N 2.198 123.215 121.223 -0.344 0.000 2.382 256 L HA 0.178 5.233 4.340 1.192 0.000 0.259 256 L C -0.948 175.856 176.870 -0.110 0.000 1.291 256 L CA -0.152 54.339 54.840 -0.583 0.000 1.176 256 L CB -0.297 41.309 42.059 -0.755 0.000 1.373 256 L HN -0.057 nan 8.230 nan 0.000 0.426 257 V N 1.708 121.701 119.914 0.131 0.000 2.577 257 V HA 0.132 4.967 4.120 1.192 0.000 0.303 257 V C 0.867 177.173 176.094 0.353 0.000 1.042 257 V CA -0.845 61.595 62.300 0.233 0.000 0.872 257 V CB 2.366 34.273 31.823 0.140 0.000 0.998 257 V HN 0.514 nan 8.190 nan 0.000 0.423 258 K N 3.007 123.579 120.400 0.287 0.000 1.985 258 K HA -0.082 4.954 4.320 1.192 0.000 0.210 258 K C 0.907 177.562 176.600 0.092 0.000 1.047 258 K CA 1.380 57.766 56.287 0.164 0.000 0.932 258 K CB 0.100 32.654 32.500 0.090 0.000 0.716 258 K HN 0.761 nan 8.250 nan 0.000 0.439 259 E N 1.279 121.530 120.200 0.085 0.000 2.491 259 E HA -0.084 4.981 4.350 1.192 0.000 0.250 259 E C 0.710 177.353 176.600 0.072 0.000 1.061 259 E CA 0.091 56.527 56.400 0.059 0.000 0.942 259 E CB 0.699 30.432 29.700 0.055 0.000 0.957 259 E HN 0.457 nan 8.360 nan 0.000 0.480 260 T N 3.032 117.618 114.554 0.055 0.000 2.505 260 T HA -0.317 4.748 4.350 1.192 0.000 0.259 260 T C 1.692 176.437 174.700 0.074 0.000 1.158 260 T CA 1.286 63.426 62.100 0.067 0.000 1.190 260 T CB -0.225 68.671 68.868 0.047 0.000 0.864 260 T HN 0.420 nan 8.240 nan 0.000 0.413 261 R N 1.455 121.991 120.500 0.059 0.000 2.170 261 R HA 0.080 5.135 4.340 1.192 0.000 0.242 261 R C 2.457 178.796 176.300 0.065 0.000 1.145 261 R CA 1.466 57.601 56.100 0.059 0.000 0.984 261 R CB -0.541 29.787 30.300 0.047 0.000 0.869 261 R HN 0.668 nan 8.270 nan 0.000 0.455 262 K N -0.145 120.295 120.400 0.067 0.000 2.186 262 K HA 0.017 5.053 4.320 1.192 0.000 0.202 262 K C 0.608 177.256 176.600 0.080 0.000 1.052 262 K CA 0.089 56.418 56.287 0.070 0.000 0.965 262 K CB 0.196 32.736 32.500 0.067 0.000 0.746 262 K HN -0.017 nan 8.250 nan 0.000 0.457 263 R N 1.408 121.963 120.500 0.091 0.000 2.734 263 R HA 0.066 5.122 4.340 1.192 0.000 0.266 263 R C -0.304 176.047 176.300 0.085 0.000 1.044 263 R CA -0.235 55.921 56.100 0.093 0.000 1.128 263 R CB 0.367 30.743 30.300 0.127 0.000 1.010 263 R HN 0.088 nan 8.270 nan 0.000 0.461 264 L N 2.316 123.579 121.223 0.066 0.000 2.483 264 L HA 0.060 5.116 4.340 1.192 0.000 0.276 264 L C 1.084 178.008 176.870 0.089 0.000 1.213 264 L CA 0.168 55.055 54.840 0.077 0.000 0.843 264 L CB 0.632 42.726 42.059 0.060 0.000 1.107 264 L HN 0.767 nan 8.230 nan 0.000 0.487 265 T N -0.449 114.167 114.554 0.103 0.000 2.927 265 T HA 0.207 5.273 4.350 1.192 0.000 0.281 265 T C 1.032 175.792 174.700 0.100 0.000 0.998 265 T CA -0.691 61.476 62.100 0.112 0.000 1.019 265 T CB 1.236 70.171 68.868 0.112 0.000 1.061 265 T HN 0.467 nan 8.240 nan 0.000 0.518 266 I N 1.410 122.025 120.570 0.074 0.000 2.113 266 I HA -0.202 4.683 4.170 1.192 0.000 0.242 266 I C 2.540 178.706 176.117 0.081 0.000 1.064 266 I CA 1.805 63.118 61.300 0.022 0.000 1.320 266 I CB -0.595 37.330 38.000 -0.124 0.000 1.028 266 I HN 0.707 nan 8.210 nan 0.000 0.406 267 Q N 0.361 120.213 119.800 0.087 0.000 2.112 267 Q HA -0.266 4.789 4.340 1.192 0.000 0.206 267 Q C 2.214 178.285 176.000 0.118 0.000 0.987 267 Q CA 2.272 58.133 55.803 0.097 0.000 0.858 267 Q CB -0.424 28.366 28.738 0.088 0.000 0.905 267 Q HN 0.688 nan 8.270 nan 0.000 0.420 268 E N 0.503 120.779 120.200 0.127 0.000 2.017 268 E HA -0.162 4.904 4.350 1.192 0.000 0.193 268 E C 2.004 178.736 176.600 0.219 0.000 0.997 268 E CA 0.988 57.480 56.400 0.153 0.000 0.804 268 E CB -0.213 29.571 29.700 0.140 0.000 0.757 268 E HN 0.348 nan 8.360 nan 0.000 0.448 269 A N 1.317 124.274 122.820 0.229 0.000 1.958 269 A HA -0.221 4.814 4.320 1.192 0.000 0.221 269 A C 2.205 180.019 177.584 0.385 0.000 1.178 269 A CA 1.331 53.588 52.037 0.367 0.000 0.642 269 A CB -0.719 18.453 19.000 0.288 0.000 0.816 269 A HN 0.160 nan 8.150 nan 0.000 0.453 270 L N -1.617 119.747 121.223 0.235 0.000 2.027 270 L HA -0.090 4.965 4.340 1.192 0.000 0.206 270 L C 2.163 179.124 176.870 0.151 0.000 1.074 270 L CA 1.157 56.098 54.840 0.167 0.000 0.745 270 L CB -0.228 41.902 42.059 0.119 0.000 0.898 270 L HN 0.265 nan 8.230 nan 0.000 0.433 271 R N -0.873 119.720 120.500 0.155 0.000 2.535 271 R HA -0.015 5.041 4.340 1.192 0.000 0.233 271 R C 0.098 176.491 176.300 0.155 0.000 1.202 271 R CA -0.092 56.082 56.100 0.123 0.000 1.205 271 R CB -0.589 29.769 30.300 0.097 0.000 1.153 271 R HN 0.198 nan 8.270 nan 0.000 0.512 272 H N 0.439 119.575 119.070 0.109 0.000 2.604 272 H HA 0.124 5.396 4.556 1.194 0.000 0.306 272 H C -1.881 173.498 175.328 0.084 0.000 1.075 272 H CA -2.436 53.693 56.048 0.135 0.000 1.357 272 H CB 1.693 31.609 29.762 0.257 0.000 1.426 272 H HN -0.122 nan 8.280 nan 0.000 0.470 273 P HA -0.277 nan 4.420 nan 0.000 0.225 273 P C 1.323 178.683 177.300 0.100 0.000 1.154 273 P CA 1.986 65.044 63.100 -0.069 0.000 0.933 273 P CB -0.255 31.347 31.700 -0.163 0.000 0.790 274 W N -0.462 120.891 121.300 0.088 0.000 2.325 274 W HA -0.200 5.173 4.660 1.189 0.000 0.299 274 W C 1.830 178.306 176.519 -0.071 0.000 1.215 274 W CA 1.474 58.849 57.345 0.050 0.000 1.244 274 W CB -0.535 28.966 29.460 0.069 0.000 1.140 274 W HN -0.147 nan 8.180 nan 0.000 0.523 275 I N -1.221 119.347 120.570 -0.003 0.000 2.405 275 I HA -0.023 4.863 4.170 1.192 0.000 0.236 275 I C 0.830 176.874 176.117 -0.121 0.000 1.071 275 I CA 1.192 62.379 61.300 -0.189 0.000 1.398 275 I CB -1.585 36.340 38.000 -0.125 0.000 1.162 275 I HN -0.349 nan 8.210 nan 0.000 0.432 276 T N 4.008 118.544 114.554 -0.029 0.000 3.145 276 T HA 0.304 5.370 4.350 1.192 0.000 0.362 276 T C -2.413 172.274 174.700 -0.022 0.000 1.340 276 T CA -1.147 60.938 62.100 -0.025 0.000 1.069 276 T CB 0.680 69.553 68.868 0.009 0.000 1.129 276 T HN -0.049 nan 8.240 nan 0.000 0.585 277 P HA 0.014 nan 4.420 nan 0.000 0.259 277 P C 1.475 178.761 177.300 -0.023 0.000 1.211 277 P CA -0.180 62.900 63.100 -0.034 0.000 0.810 277 P CB 0.341 32.013 31.700 -0.046 0.000 0.815 278 V N 2.110 122.013 119.914 -0.019 0.000 2.231 278 V HA -0.204 4.631 4.120 1.192 0.000 0.248 278 V C 1.004 177.091 176.094 -0.012 0.000 1.054 278 V CA 1.956 64.249 62.300 -0.012 0.000 1.015 278 V CB -1.129 30.687 31.823 -0.012 0.000 0.638 278 V HN 0.477 nan 8.190 nan 0.000 0.444 279 D N 0.000 120.392 120.400 -0.013 0.000 6.856 279 D HA 0.000 5.356 4.640 1.192 0.000 0.175 279 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 279 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683