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 2dzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEALLGI 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 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.733 32.600 0.221 0.000 1.302 2 F N -0.196 119.734 119.950 -0.033 0.000 2.620 2 F HA 0.784 5.310 4.527 -0.001 0.000 0.320 2 F C -0.314 175.460 175.800 -0.043 0.000 1.069 2 F CA -1.466 56.501 58.000 -0.055 0.000 0.953 2 F CB 0.574 39.498 39.000 -0.128 0.000 1.322 2 F HN -0.295 nan 8.300 nan 0.000 0.479 3 K N 0.974 121.514 120.400 0.232 0.000 2.319 3 K HA 0.126 4.446 4.320 -0.001 0.000 0.265 3 K C -0.821 175.914 176.600 0.224 0.000 1.000 3 K CA -0.453 55.920 56.287 0.145 0.000 0.943 3 K CB 0.246 32.808 32.500 0.104 0.000 0.950 3 K HN 0.520 nan 8.250 nan 0.000 0.485 4 D N 0.388 120.866 120.400 0.129 0.000 2.414 4 D HA 0.102 4.742 4.640 -0.001 0.000 0.242 4 D C 1.172 177.535 176.300 0.104 0.000 1.129 4 D CA 1.168 55.247 54.000 0.132 0.000 0.885 4 D CB 0.975 41.818 40.800 0.072 0.000 1.198 4 D HN 0.756 nan 8.370 nan 0.000 0.437 5 G N 1.344 110.196 108.800 0.086 0.000 2.157 5 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 5 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 5 G C 0.421 175.325 174.900 0.006 0.000 0.979 5 G CA 0.256 45.379 45.100 0.039 0.000 0.650 5 G HN 0.495 nan 8.290 nan 0.000 0.529 6 S N -0.275 115.419 115.700 -0.010 0.000 2.564 6 S HA 0.521 4.991 4.470 -0.001 0.000 0.278 6 S C 0.312 174.797 174.600 -0.192 0.000 1.333 6 S CA -0.190 57.953 58.200 -0.095 0.000 1.048 6 S CB 1.632 64.745 63.200 -0.145 0.000 0.900 6 S HN 0.709 nan 8.310 nan 0.000 0.505 7 L N 4.529 125.674 121.223 -0.128 0.000 2.282 7 L HA 0.577 4.917 4.340 -0.001 0.000 0.288 7 L C -1.272 175.504 176.870 -0.157 0.000 1.033 7 L CA -0.481 54.285 54.840 -0.124 0.000 0.807 7 L CB 0.420 42.450 42.059 -0.049 0.000 1.209 7 L HN 0.603 nan 8.230 nan 0.000 0.423 8 I N 7.132 127.576 120.570 -0.211 0.000 2.428 8 I HA 0.347 4.517 4.170 -0.001 0.000 0.279 8 I C -2.218 173.845 176.117 -0.090 0.000 1.040 8 I CA -1.989 59.187 61.300 -0.205 0.000 1.171 8 I CB 1.264 39.036 38.000 -0.380 0.000 1.312 8 I HN 0.441 nan 8.210 nan 0.000 0.470 9 P HA 0.001 nan 4.420 nan 0.000 0.268 9 P C -1.334 175.983 177.300 0.029 0.000 1.205 9 P CA 0.139 63.242 63.100 0.005 0.000 0.771 9 P CB 0.318 32.020 31.700 0.003 0.000 0.858 10 Y N 4.043 124.331 120.300 -0.021 0.000 2.364 10 Y HA 0.644 5.194 4.550 -0.001 0.000 0.340 10 Y C -1.605 174.307 175.900 0.019 0.000 0.975 10 Y CA -0.699 57.400 58.100 -0.002 0.000 1.089 10 Y CB 0.969 39.444 38.460 0.025 0.000 1.192 10 Y HN 0.194 nan 8.280 nan 0.000 0.454 11 L N 4.893 125.539 121.223 -0.961 0.000 2.371 11 L HA 0.523 4.863 4.340 -0.001 0.000 0.262 11 L C -0.561 175.826 176.870 -0.805 0.000 1.006 11 L CA -1.078 53.380 54.840 -0.637 0.000 0.818 11 L CB 2.720 44.648 42.059 -0.217 0.000 1.354 11 L HN 0.573 nan 8.230 nan 0.000 0.415 12 T N 1.672 116.012 114.554 -0.357 0.000 2.771 12 T HA 0.454 4.804 4.350 -0.001 0.000 0.291 12 T C 0.224 174.827 174.700 -0.161 0.000 0.954 12 T CA -0.401 61.583 62.100 -0.194 0.000 1.045 12 T CB 1.343 70.222 68.868 0.017 0.000 0.917 12 T HN 0.620 nan 8.240 nan 0.000 0.484 13 A N 2.465 125.152 122.820 -0.221 0.000 2.492 13 A HA 0.533 4.853 4.320 -0.001 0.000 0.254 13 A C 1.498 178.988 177.584 -0.156 0.000 1.091 13 A CA 0.281 52.244 52.037 -0.124 0.000 0.768 13 A CB -0.725 18.245 19.000 -0.051 0.000 1.028 13 A HN 1.542 nan 8.150 nan 0.000 0.498 14 G N 1.728 110.582 108.800 0.090 0.000 2.132 14 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.234 14 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.234 14 G C -0.193 174.763 174.900 0.092 0.000 0.989 14 G CA 0.397 45.604 45.100 0.179 0.000 0.676 14 G HN 1.083 nan 8.290 nan 0.000 0.522 15 D N 0.299 120.746 120.400 0.078 0.000 2.460 15 D HA 0.511 5.151 4.640 -0.001 0.000 0.232 15 D C -0.452 175.978 176.300 0.217 0.000 1.079 15 D CA -2.008 52.062 54.000 0.115 0.000 0.864 15 D CB 1.588 42.444 40.800 0.095 0.000 1.048 15 D HN 0.126 nan 8.370 nan 0.000 0.523 16 P HA 0.073 nan 4.420 nan 0.000 0.230 16 P C -0.664 176.683 177.300 0.078 0.000 1.168 16 P CA 0.386 63.553 63.100 0.112 0.000 0.793 16 P CB 0.467 32.233 31.700 0.110 0.000 0.851 17 D N -2.045 118.387 120.400 0.052 0.000 2.602 17 D HA 0.143 4.782 4.640 -0.001 0.000 0.236 17 D C 0.900 177.205 176.300 0.007 0.000 1.209 17 D CA -0.977 53.037 54.000 0.023 0.000 0.831 17 D CB 0.867 41.658 40.800 -0.015 0.000 1.478 17 D HN -0.217 nan 8.370 nan 0.000 0.438 18 K N -0.195 120.207 120.400 0.004 0.000 2.209 18 K HA -0.268 4.052 4.320 -0.001 0.000 0.204 18 K C 1.558 178.209 176.600 0.086 0.000 1.048 18 K CA 1.259 57.575 56.287 0.047 0.000 0.940 18 K CB -0.025 32.446 32.500 -0.049 0.000 0.729 18 K HN 0.305 nan 8.250 nan 0.000 0.451 19 Q N 1.490 121.281 119.800 -0.016 0.000 2.083 19 Q HA 0.002 4.341 4.340 -0.001 0.000 0.198 19 Q C 1.884 177.834 176.000 -0.084 0.000 0.969 19 Q CA 1.990 57.828 55.803 0.058 0.000 0.838 19 Q CB -0.206 28.535 28.738 0.005 0.000 0.900 19 Q HN 0.382 nan 8.270 nan 0.000 0.436 20 S N -0.386 115.180 115.700 -0.224 0.000 2.382 20 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 20 S C 1.872 175.835 174.600 -1.061 0.000 1.027 20 S CA 1.488 59.317 58.200 -0.619 0.000 0.991 20 S CB -0.546 62.365 63.200 -0.481 0.000 0.823 20 S HN 0.529 nan 8.310 nan 0.000 0.469 21 T N 2.666 116.940 114.554 -0.467 0.000 2.708 21 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 21 T C 1.754 176.361 174.700 -0.155 0.000 1.037 21 T CA 1.136 63.101 62.100 -0.226 0.000 1.146 21 T CB -0.457 68.414 68.868 0.006 0.000 0.865 21 T HN 0.200 nan 8.240 nan 0.000 0.435 22 L N 1.772 122.960 121.223 -0.058 0.000 2.083 22 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 22 L C 1.821 178.670 176.870 -0.035 0.000 1.083 22 L CA 1.711 56.557 54.840 0.010 0.000 0.752 22 L CB -0.949 41.167 42.059 0.096 0.000 0.899 22 L HN 0.285 nan 8.230 nan 0.000 0.433 23 N N -1.514 117.095 118.700 -0.152 0.000 2.142 23 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 23 N C 1.680 177.220 175.510 0.050 0.000 1.023 23 N CA 1.222 54.212 53.050 -0.100 0.000 0.852 23 N CB -0.201 38.182 38.487 -0.173 0.000 0.998 23 N HN 0.234 nan 8.380 nan 0.000 0.424 24 F N 1.565 121.546 119.950 0.051 0.000 2.102 24 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 24 F C 2.170 177.990 175.800 0.033 0.000 1.105 24 F CA 0.557 58.583 58.000 0.043 0.000 1.239 24 F CB -1.114 37.902 39.000 0.025 0.000 0.991 24 F HN -0.012 nan 8.300 nan 0.000 0.474 25 L N -0.418 120.905 121.223 0.166 0.000 2.012 25 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 25 L C 2.485 179.472 176.870 0.196 0.000 1.073 25 L CA 1.332 56.198 54.840 0.043 0.000 0.748 25 L CB -0.871 41.066 42.059 -0.203 0.000 0.891 25 L HN 0.166 nan 8.230 nan 0.000 0.431 26 L N -0.592 120.762 121.223 0.218 0.000 2.093 26 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 26 L C 2.788 179.728 176.870 0.117 0.000 1.085 26 L CA 1.048 55.996 54.840 0.180 0.000 0.755 26 L CB -0.703 41.373 42.059 0.029 0.000 0.904 26 L HN 0.232 nan 8.230 nan 0.000 0.435 27 A N -0.308 122.592 122.820 0.132 0.000 2.067 27 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 27 A C 2.100 179.772 177.584 0.148 0.000 1.158 27 A CA 1.168 53.281 52.037 0.127 0.000 0.661 27 A CB -0.340 18.765 19.000 0.175 0.000 0.801 27 A HN 0.424 nan 8.150 nan 0.000 0.452 28 L N -1.461 119.870 121.223 0.180 0.000 2.590 28 L HA 0.065 4.405 4.340 -0.001 0.000 0.227 28 L C 1.793 178.758 176.870 0.158 0.000 1.099 28 L CA 0.428 55.416 54.840 0.248 0.000 0.872 28 L CB -0.095 42.095 42.059 0.217 0.000 1.088 28 L HN 0.242 nan 8.230 nan 0.000 0.479 29 D N 1.685 122.163 120.400 0.131 0.000 2.133 29 D HA -0.288 4.352 4.640 -0.001 0.000 0.195 29 D C 1.985 178.298 176.300 0.022 0.000 0.997 29 D CA 1.753 55.844 54.000 0.151 0.000 0.840 29 D CB 0.222 41.158 40.800 0.227 0.000 0.947 29 D HN 0.544 nan 8.370 nan 0.000 0.452 30 E N -1.375 118.735 120.200 -0.150 0.000 2.333 30 E HA -0.212 4.138 4.350 -0.001 0.000 0.198 30 E C 1.158 177.592 176.600 -0.276 0.000 1.007 30 E CA 0.932 57.165 56.400 -0.278 0.000 0.845 30 E CB -0.489 28.939 29.700 -0.453 0.000 0.766 30 E HN 0.534 nan 8.360 nan 0.000 0.507 31 Y N 0.514 120.835 120.300 0.034 0.000 2.442 31 Y HA 0.431 4.980 4.550 -0.001 0.000 0.250 31 Y C 1.117 177.021 175.900 0.007 0.000 1.113 31 Y CA -0.317 57.793 58.100 0.016 0.000 1.273 31 Y CB 0.649 39.115 38.460 0.009 0.000 1.138 31 Y HN 0.070 nan 8.280 nan 0.000 0.522 32 A N 0.504 123.414 122.820 0.149 0.000 2.327 32 A HA 0.580 4.899 4.320 -0.001 0.000 0.283 32 A C 1.405 179.022 177.584 0.056 0.000 1.127 32 A CA 0.230 52.316 52.037 0.082 0.000 0.810 32 A CB 0.451 19.496 19.000 0.076 0.000 1.066 32 A HN 0.439 nan 8.150 nan 0.000 0.492 33 G N 0.124 108.929 108.800 0.009 0.000 2.719 33 G HA2 0.509 4.469 3.960 -0.001 0.000 0.211 33 G HA3 0.509 4.469 3.960 -0.001 0.000 0.211 33 G C 0.389 175.325 174.900 0.059 0.000 1.140 33 G CA 1.040 46.160 45.100 0.034 0.000 0.790 33 G HN 1.689 nan 8.290 nan 0.000 0.529 34 A N -0.822 121.995 122.820 -0.005 0.000 2.566 34 A HA 0.710 5.030 4.320 -0.001 0.000 0.290 34 A C -1.969 175.604 177.584 -0.019 0.000 1.071 34 A CA -0.603 51.452 52.037 0.030 0.000 0.658 34 A CB 0.658 19.684 19.000 0.043 0.000 1.285 34 A HN 0.184 nan 8.150 nan 0.000 0.427 35 I N 0.277 120.849 120.570 0.003 0.000 2.619 35 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 35 I C -0.652 175.454 176.117 -0.018 0.000 1.100 35 I CA -0.312 60.960 61.300 -0.047 0.000 1.043 35 I CB 2.434 40.350 38.000 -0.140 0.000 1.239 35 I HN 0.705 nan 8.210 nan 0.000 0.420 36 E N 4.829 125.020 120.200 -0.015 0.000 2.133 36 E HA 0.421 4.770 4.350 -0.001 0.000 0.274 36 E C -1.368 175.193 176.600 -0.066 0.000 0.930 36 E CA -0.857 55.571 56.400 0.046 0.000 0.770 36 E CB 2.545 32.360 29.700 0.192 0.000 1.104 36 E HN 0.210 nan 8.360 nan 0.000 0.403 37 L N 3.138 124.334 121.223 -0.044 0.000 2.276 37 L HA 0.456 4.795 4.340 -0.001 0.000 0.286 37 L C -0.115 176.739 176.870 -0.026 0.000 1.024 37 L CA -0.198 54.571 54.840 -0.118 0.000 0.826 37 L CB 1.244 43.262 42.059 -0.069 0.000 1.211 37 L HN 0.517 nan 8.230 nan 0.000 0.422 38 G N 6.010 114.750 108.800 -0.100 0.000 2.338 38 G HA2 0.472 4.431 3.960 -0.001 0.000 0.298 38 G HA3 0.472 4.431 3.960 -0.001 0.000 0.298 38 G C -0.364 174.497 174.900 -0.066 0.000 1.140 38 G CA -0.525 44.654 45.100 0.131 0.000 0.860 38 G HN 0.633 nan 8.290 nan 0.000 0.470 39 I N 4.848 125.401 120.570 -0.028 0.000 2.322 39 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 39 I C -1.608 174.319 176.117 -0.315 0.000 1.060 39 I CA -1.871 59.335 61.300 -0.156 0.000 1.309 39 I CB 1.669 39.708 38.000 0.065 0.000 1.415 39 I HN 0.302 nan 8.210 nan 0.000 0.492 40 P HA 0.004 nan 4.420 nan 0.000 0.266 40 P C -0.984 176.247 177.300 -0.116 0.000 1.195 40 P CA 0.268 62.933 63.100 -0.726 0.000 0.768 40 P CB 0.735 32.052 31.700 -0.639 0.000 0.838 41 F N 1.635 121.525 119.950 -0.100 0.000 2.588 41 F HA 0.258 4.785 4.527 -0.001 0.000 0.310 41 F C 1.403 177.240 175.800 0.061 0.000 1.082 41 F CA -0.640 57.359 58.000 -0.001 0.000 0.929 41 F CB 1.652 40.574 39.000 -0.130 0.000 1.254 41 F HN 0.331 nan 8.300 nan 0.000 0.455 42 S N 1.025 116.272 115.700 -0.755 0.000 2.400 42 S HA -0.138 4.332 4.470 -0.001 0.000 0.232 42 S C 0.073 174.331 174.600 -0.571 0.000 1.025 42 S CA 1.674 59.511 58.200 -0.605 0.000 0.993 42 S CB -0.506 62.338 63.200 -0.593 0.000 0.808 42 S HN 0.643 nan 8.310 nan 0.000 0.478 43 D N 2.182 121.995 120.400 -0.977 0.000 2.502 43 D HA 0.296 4.935 4.640 -0.001 0.000 0.301 43 D C -2.732 173.454 176.300 -0.190 0.000 1.202 43 D CA -1.270 52.494 54.000 -0.394 0.000 0.878 43 D CB 1.364 41.991 40.800 -0.288 0.000 1.062 43 D HN 0.279 nan 8.370 nan 0.000 0.499 44 P HA 0.074 nan 4.420 nan 0.000 0.226 44 P C 1.081 178.398 177.300 0.027 0.000 1.783 44 P CA -0.161 62.807 63.100 -0.220 0.000 0.980 44 P CB -0.458 31.104 31.700 -0.231 0.000 1.967 45 I N -2.378 118.249 120.570 0.095 0.000 3.010 45 I HA -0.046 4.123 4.170 -0.001 0.000 0.271 45 I C 1.386 177.577 176.117 0.124 0.000 1.293 45 I CA 0.920 62.283 61.300 0.105 0.000 1.452 45 I CB -0.383 37.679 38.000 0.102 0.000 1.082 45 I HN -0.022 nan 8.210 nan 0.000 0.484 46 A N 0.211 123.167 122.820 0.226 0.000 2.267 46 A HA 0.176 4.496 4.320 -0.001 0.000 0.213 46 A C 0.722 178.329 177.584 0.040 0.000 1.192 46 A CA -0.016 52.091 52.037 0.117 0.000 0.851 46 A CB -0.196 18.860 19.000 0.094 0.000 0.881 46 A HN 0.436 nan 8.150 nan 0.000 0.494 47 D N -0.333 120.088 120.400 0.036 0.000 2.387 47 D HA 0.427 5.067 4.640 -0.001 0.000 0.255 47 D C 0.409 176.654 176.300 -0.090 0.000 1.081 47 D CA 0.050 54.012 54.000 -0.063 0.000 0.994 47 D CB 1.373 42.089 40.800 -0.140 0.000 1.127 47 D HN 0.185 nan 8.370 nan 0.000 0.513 48 G N -0.143 108.595 108.800 -0.104 0.000 2.562 48 G HA2 0.050 4.010 3.960 -0.001 0.000 0.275 48 G HA3 0.050 4.010 3.960 -0.001 0.000 0.275 48 G C 0.905 175.734 174.900 -0.117 0.000 1.196 48 G CA -0.257 44.786 45.100 -0.094 0.000 0.908 48 G HN 0.445 nan 8.290 nan 0.000 0.524 49 K N -0.733 119.608 120.400 -0.097 0.000 2.059 49 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 49 K C 2.500 179.024 176.600 -0.126 0.000 1.050 49 K CA 2.286 58.510 56.287 -0.106 0.000 0.927 49 K CB -0.461 31.998 32.500 -0.068 0.000 0.714 49 K HN 0.483 nan 8.250 nan 0.000 0.447 50 T N 1.378 115.879 114.554 -0.089 0.000 2.652 50 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 50 T C 1.836 176.485 174.700 -0.085 0.000 1.039 50 T CA 1.775 63.832 62.100 -0.070 0.000 1.153 50 T CB -0.172 68.675 68.868 -0.034 0.000 0.863 50 T HN 0.226 nan 8.240 nan 0.000 0.428 51 I N 0.870 121.382 120.570 -0.097 0.000 2.493 51 I HA -0.149 4.021 4.170 -0.001 0.000 0.254 51 I C 2.746 178.705 176.117 -0.263 0.000 1.160 51 I CA 1.064 62.310 61.300 -0.090 0.000 1.445 51 I CB -0.400 37.533 38.000 -0.112 0.000 1.086 51 I HN 0.339 nan 8.210 nan 0.000 0.433 52 Q N 0.653 120.228 119.800 -0.376 0.000 2.079 52 Q HA -0.228 4.111 4.340 -0.001 0.000 0.200 52 Q C 1.983 177.457 176.000 -0.876 0.000 0.974 52 Q CA 1.455 56.876 55.803 -0.637 0.000 0.840 52 Q CB -0.097 28.316 28.738 -0.542 0.000 0.898 52 Q HN 0.554 nan 8.270 nan 0.000 0.430 53 E N 0.470 120.339 120.200 -0.551 0.000 2.153 53 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 53 E C 2.168 178.680 176.600 -0.147 0.000 0.988 53 E CA 1.341 57.516 56.400 -0.375 0.000 0.811 53 E CB -0.007 29.604 29.700 -0.148 0.000 0.746 53 E HN 0.315 nan 8.360 nan 0.000 0.466 54 S N 0.076 115.738 115.700 -0.064 0.000 2.402 54 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 54 S C 1.767 176.450 174.600 0.138 0.000 1.021 54 S CA 0.875 59.115 58.200 0.067 0.000 0.974 54 S CB -0.483 62.793 63.200 0.127 0.000 0.800 54 S HN 0.390 nan 8.310 nan 0.000 0.484 55 H N -0.246 118.782 119.070 -0.070 0.000 2.357 55 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 55 H C 1.825 177.240 175.328 0.145 0.000 1.082 55 H CA 1.659 57.711 56.048 0.006 0.000 1.342 55 H CB -0.189 29.581 29.762 0.013 0.000 1.389 55 H HN 0.560 nan 8.280 nan 0.000 0.511 56 Y N 0.763 121.131 120.300 0.113 0.000 2.200 56 Y HA -0.166 4.384 4.550 -0.001 0.000 0.290 56 Y C 2.761 178.684 175.900 0.037 0.000 1.137 56 Y CA 0.164 58.290 58.100 0.043 0.000 1.163 56 Y CB 0.001 38.471 38.460 0.017 0.000 0.988 56 Y HN 0.093 nan 8.280 nan 0.000 0.518 57 R N 0.410 121.029 120.500 0.197 0.000 2.070 57 R HA -0.170 4.170 4.340 -0.001 0.000 0.233 57 R C 2.638 179.001 176.300 0.107 0.000 1.137 57 R CA 1.116 57.291 56.100 0.124 0.000 0.945 57 R CB -0.666 29.689 30.300 0.092 0.000 0.845 57 R HN 0.290 nan 8.270 nan 0.000 0.430 58 A N 1.548 124.421 122.820 0.089 0.000 1.873 58 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 58 A C 2.257 179.917 177.584 0.127 0.000 1.193 58 A CA 1.404 53.481 52.037 0.066 0.000 0.629 58 A CB -0.738 18.210 19.000 -0.087 0.000 0.826 58 A HN 0.188 nan 8.150 nan 0.000 0.447 59 L N -0.897 120.396 121.223 0.117 0.000 2.017 59 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 59 L C 2.655 179.585 176.870 0.100 0.000 1.073 59 L CA 1.456 56.377 54.840 0.136 0.000 0.745 59 L CB -0.530 41.591 42.059 0.103 0.000 0.894 59 L HN 0.261 nan 8.230 nan 0.000 0.432 60 K N 0.588 121.037 120.400 0.081 0.000 2.020 60 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 60 K C 1.573 178.204 176.600 0.052 0.000 1.050 60 K CA 1.614 57.932 56.287 0.052 0.000 0.929 60 K CB -0.911 31.620 32.500 0.052 0.000 0.714 60 K HN 0.504 nan 8.250 nan 0.000 0.443 61 N N 0.172 118.913 118.700 0.067 0.000 2.609 61 N HA -0.056 4.684 4.740 -0.001 0.000 0.190 61 N C 0.415 175.957 175.510 0.054 0.000 1.157 61 N CA 0.396 53.480 53.050 0.057 0.000 0.918 61 N CB 0.081 38.607 38.487 0.065 0.000 0.978 61 N HN 0.367 nan 8.380 nan 0.000 0.448 62 G N 1.456 110.297 108.800 0.068 0.000 2.203 62 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.231 62 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.231 62 G C -0.168 174.766 174.900 0.057 0.000 1.058 62 G CA -0.525 44.603 45.100 0.046 0.000 0.781 62 G HN 0.390 nan 8.290 nan 0.000 0.496 63 F N 1.385 121.326 119.950 -0.014 0.000 2.484 63 F HA 0.613 5.140 4.527 -0.001 0.000 0.360 63 F C 0.313 176.104 175.800 -0.015 0.000 1.101 63 F CA -0.266 57.722 58.000 -0.020 0.000 1.251 63 F CB 0.690 39.684 39.000 -0.010 0.000 1.132 63 F HN -0.010 nan 8.300 nan 0.000 0.570 64 K N 7.262 127.017 120.400 -1.074 0.000 2.324 64 K HA 0.212 4.531 4.320 -0.001 0.000 0.253 64 K C 0.358 176.292 176.600 -1.110 0.000 0.932 64 K CA -0.783 55.059 56.287 -0.743 0.000 0.799 64 K CB 1.898 34.166 32.500 -0.387 0.000 1.154 64 K HN 0.725 nan 8.250 nan 0.000 0.425 65 L N 3.273 124.241 121.223 -0.426 0.000 2.017 65 L HA -0.284 4.055 4.340 -0.001 0.000 0.234 65 L C 1.714 178.436 176.870 -0.246 0.000 1.097 65 L CA 2.163 56.923 54.840 -0.132 0.000 0.816 65 L CB -0.260 41.835 42.059 0.060 0.000 0.914 65 L HN 0.656 nan 8.230 nan 0.000 0.444 66 R N -0.462 119.941 120.500 -0.162 0.000 2.377 66 R HA -0.104 4.236 4.340 -0.001 0.000 0.207 66 R C 1.864 178.142 176.300 -0.036 0.000 1.075 66 R CA 0.768 56.840 56.100 -0.046 0.000 1.035 66 R CB -0.293 30.128 30.300 0.202 0.000 0.857 66 R HN 0.617 nan 8.270 nan 0.000 0.475 67 E N 0.361 120.425 120.200 -0.227 0.000 2.347 67 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 67 E C 1.825 178.506 176.600 0.134 0.000 1.008 67 E CA 0.714 57.047 56.400 -0.112 0.000 0.852 67 E CB 0.111 29.582 29.700 -0.382 0.000 0.783 67 E HN 0.373 nan 8.360 nan 0.000 0.505 68 A N 0.682 123.541 122.820 0.064 0.000 1.897 68 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 68 A C 1.683 179.336 177.584 0.114 0.000 1.181 68 A CA 0.909 53.020 52.037 0.125 0.000 0.620 68 A CB -0.513 18.500 19.000 0.022 0.000 0.821 68 A HN 0.151 nan 8.150 nan 0.000 0.443 69 F N -1.852 118.196 119.950 0.164 0.000 2.216 69 F HA -0.092 4.434 4.527 -0.001 0.000 0.300 69 F C 1.969 177.853 175.800 0.140 0.000 1.085 69 F CA 0.247 58.306 58.000 0.099 0.000 1.326 69 F CB -1.074 37.954 39.000 0.048 0.000 1.027 69 F HN 0.576 nan 8.300 nan 0.000 0.497 70 W N 1.243 122.654 121.300 0.184 0.000 2.354 70 W HA -0.173 4.487 4.660 -0.001 0.000 0.315 70 W C 2.218 178.805 176.519 0.113 0.000 1.206 70 W CA 1.965 59.380 57.345 0.117 0.000 1.290 70 W CB -0.491 29.006 29.460 0.063 0.000 1.152 70 W HN -0.033 nan 8.180 nan 0.000 0.489 71 I N 0.036 120.846 120.570 0.400 0.000 2.194 71 I HA -0.365 3.805 4.170 -0.001 0.000 0.246 71 I C 2.153 178.305 176.117 0.058 0.000 1.093 71 I CA 1.581 63.001 61.300 0.200 0.000 1.355 71 I CB -1.198 36.960 38.000 0.263 0.000 1.046 71 I HN -0.115 nan 8.210 nan 0.000 0.413 72 V N 0.813 120.798 119.914 0.118 0.000 2.270 72 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 72 V C 2.551 178.711 176.094 0.109 0.000 1.043 72 V CA 1.998 64.382 62.300 0.139 0.000 1.014 72 V CB -0.677 31.249 31.823 0.171 0.000 0.645 72 V HN 0.382 nan 8.190 nan 0.000 0.447 73 K N -0.273 120.146 120.400 0.031 0.000 2.044 73 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 73 K C 2.250 178.778 176.600 -0.119 0.000 1.049 73 K CA 1.766 58.026 56.287 -0.045 0.000 0.927 73 K CB -0.123 32.335 32.500 -0.070 0.000 0.713 73 K HN 0.371 nan 8.250 nan 0.000 0.443 74 E N 0.002 120.029 120.200 -0.288 0.000 2.077 74 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 74 E C 1.819 178.396 176.600 -0.039 0.000 0.989 74 E CA 0.940 57.156 56.400 -0.307 0.000 0.800 74 E CB -0.327 28.935 29.700 -0.730 0.000 0.746 74 E HN 0.331 nan 8.360 nan 0.000 0.452 75 F N 2.220 122.092 119.950 -0.131 0.000 2.126 75 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 75 F C 2.180 178.007 175.800 0.045 0.000 1.096 75 F CA 1.379 59.356 58.000 -0.039 0.000 1.255 75 F CB 0.028 39.005 39.000 -0.039 0.000 0.997 75 F HN -0.131 nan 8.300 nan 0.000 0.479 76 R N 0.726 121.231 120.500 0.008 0.000 2.200 76 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 76 R C 2.211 178.424 176.300 -0.145 0.000 1.127 76 R CA 1.161 57.211 56.100 -0.083 0.000 0.989 76 R CB -0.645 29.657 30.300 0.004 0.000 0.869 76 R HN 0.425 nan 8.270 nan 0.000 0.459 77 R N -0.732 119.698 120.500 -0.117 0.000 2.148 77 R HA -0.108 4.232 4.340 -0.001 0.000 0.227 77 R C 1.098 177.159 176.300 -0.398 0.000 1.103 77 R CA 1.288 57.242 56.100 -0.243 0.000 0.983 77 R CB -0.117 30.002 30.300 -0.302 0.000 0.874 77 R HN 0.443 nan 8.270 nan 0.000 0.451 78 H N -2.105 116.789 119.070 -0.293 0.000 2.885 78 H HA 0.276 4.832 4.556 -0.001 0.000 0.260 78 H C 0.007 175.107 175.328 -0.380 0.000 0.985 78 H CA -0.077 55.793 56.048 -0.296 0.000 1.210 78 H CB 0.907 30.505 29.762 -0.273 0.000 1.466 78 H HN -0.077 nan 8.280 nan 0.000 0.493 79 S N -0.345 115.091 115.700 -0.440 0.000 2.564 79 S HA 0.406 4.876 4.470 -0.001 0.000 0.274 79 S C 0.368 174.812 174.600 -0.259 0.000 1.124 79 S CA -0.202 57.732 58.200 -0.443 0.000 0.869 79 S CB 1.255 63.960 63.200 -0.825 0.000 1.105 79 S HN 0.202 nan 8.310 nan 0.000 0.472 80 S N 1.268 116.911 115.700 -0.096 0.000 2.559 80 S HA 0.232 4.701 4.470 -0.001 0.000 0.226 80 S C 0.389 175.038 174.600 0.080 0.000 1.000 80 S CA -0.266 57.931 58.200 -0.005 0.000 0.948 80 S CB -0.197 62.997 63.200 -0.011 0.000 0.870 80 S HN 0.662 nan 8.310 nan 0.000 0.497 81 T N 5.479 120.115 114.554 0.137 0.000 2.905 81 T HA 0.170 4.520 4.350 -0.001 0.000 0.299 81 T C -2.560 172.275 174.700 0.225 0.000 1.024 81 T CA -0.177 62.045 62.100 0.203 0.000 1.151 81 T CB 0.125 69.168 68.868 0.293 0.000 0.987 81 T HN 0.219 nan 8.240 nan 0.000 0.535 82 P HA 0.157 nan 4.420 nan 0.000 0.264 82 P C -0.523 176.872 177.300 0.157 0.000 1.183 82 P CA 0.252 63.450 63.100 0.163 0.000 0.763 82 P CB 0.311 32.116 31.700 0.175 0.000 0.807 83 I N 3.028 123.685 120.570 0.145 0.000 2.466 83 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 83 I C -0.542 175.646 176.117 0.118 0.000 1.026 83 I CA -0.992 60.371 61.300 0.105 0.000 1.078 83 I CB 2.111 40.163 38.000 0.087 0.000 1.249 83 I HN -0.046 nan 8.210 nan 0.000 0.429 84 V N 6.807 126.791 119.914 0.116 0.000 2.417 84 V HA 0.320 4.440 4.120 -0.001 0.000 0.291 84 V C -0.259 175.895 176.094 0.100 0.000 1.024 84 V CA -0.693 61.680 62.300 0.122 0.000 0.861 84 V CB 1.934 33.852 31.823 0.158 0.000 0.985 84 V HN 0.395 nan 8.190 nan 0.000 0.436 85 L N 6.104 127.397 121.223 0.117 0.000 2.260 85 L HA 0.526 4.866 4.340 -0.001 0.000 0.289 85 L C -0.154 176.804 176.870 0.146 0.000 1.057 85 L CA 0.234 55.159 54.840 0.141 0.000 0.811 85 L CB 0.974 43.150 42.059 0.195 0.000 1.184 85 L HN 0.770 nan 8.230 nan 0.000 0.429 86 M N 5.308 124.997 119.600 0.148 0.000 2.129 86 M HA 0.469 4.948 4.480 -0.001 0.000 0.348 86 M C -0.578 175.806 176.300 0.139 0.000 1.116 86 M CA 0.130 55.515 55.300 0.141 0.000 1.022 86 M CB 0.963 33.697 32.600 0.223 0.000 1.599 86 M HN 0.733 nan 8.290 nan 0.000 0.449 87 T N 3.023 117.613 114.554 0.062 0.000 2.816 87 T HA 0.518 4.868 4.350 -0.001 0.000 0.299 87 T C -1.617 173.013 174.700 -0.118 0.000 1.230 87 T CA -0.383 61.746 62.100 0.049 0.000 1.007 87 T CB 0.967 69.865 68.868 0.051 0.000 1.289 87 T HN 0.547 nan 8.240 nan 0.000 0.508 88 Y N 1.322 121.522 120.300 -0.166 0.000 2.354 88 Y HA 0.376 4.926 4.550 -0.001 0.000 0.322 88 Y C 1.029 176.767 175.900 -0.270 0.000 1.253 88 Y CA -0.405 57.525 58.100 -0.283 0.000 1.272 88 Y CB 0.594 38.645 38.460 -0.681 0.000 1.255 88 Y HN 0.775 nan 8.280 nan 0.000 0.500 89 Y N 1.785 121.950 120.300 -0.226 0.000 2.181 89 Y HA -0.306 4.243 4.550 -0.001 0.000 0.288 89 Y C 2.189 178.008 175.900 -0.135 0.000 1.146 89 Y CA 1.979 59.962 58.100 -0.195 0.000 1.164 89 Y CB -0.638 37.728 38.460 -0.156 0.000 0.982 89 Y HN 0.858 nan 8.280 nan 0.000 0.515 90 N N -0.260 118.326 118.700 -0.190 0.000 2.106 90 N HA -0.243 4.496 4.740 -0.001 0.000 0.200 90 N C -0.957 174.459 175.510 -0.156 0.000 1.014 90 N CA 2.936 55.903 53.050 -0.138 0.000 0.891 90 N CB -1.168 37.251 38.487 -0.114 0.000 1.069 90 N HN 0.213 nan 8.380 nan 0.000 0.490 91 P HA -0.105 nan 4.420 nan 0.000 0.215 91 P C 1.301 178.390 177.300 -0.351 0.000 1.157 91 P CA 1.326 64.311 63.100 -0.191 0.000 0.868 91 P CB -0.019 31.582 31.700 -0.165 0.000 0.788 92 I N -2.316 117.914 120.570 -0.566 0.000 2.099 92 I HA -0.301 3.869 4.170 -0.001 0.000 0.239 92 I C 2.467 178.385 176.117 -0.331 0.000 1.066 92 I CA 1.639 62.557 61.300 -0.637 0.000 1.324 92 I CB -0.921 36.796 38.000 -0.472 0.000 1.037 92 I HN -0.070 nan 8.210 nan 0.000 0.401 93 Y N 2.245 122.164 120.300 -0.636 0.000 2.114 93 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 93 Y C 2.656 178.419 175.900 -0.229 0.000 1.165 93 Y CA 1.654 59.432 58.100 -0.537 0.000 1.148 93 Y CB -0.409 37.578 38.460 -0.789 0.000 0.972 93 Y HN 0.012 nan 8.280 nan 0.000 0.504 94 R N -0.440 119.878 120.500 -0.303 0.000 2.189 94 R HA 0.011 4.350 4.340 -0.001 0.000 0.223 94 R C 2.057 178.248 176.300 -0.182 0.000 1.092 94 R CA 0.851 56.785 56.100 -0.276 0.000 0.989 94 R CB -0.291 29.953 30.300 -0.094 0.000 0.876 94 R HN 0.401 nan 8.270 nan 0.000 0.457 95 A N 0.391 123.138 122.820 -0.122 0.000 2.303 95 A HA 0.347 4.666 4.320 -0.001 0.000 0.217 95 A C 0.617 178.210 177.584 0.015 0.000 1.205 95 A CA 0.468 52.501 52.037 -0.006 0.000 0.875 95 A CB 0.556 19.624 19.000 0.113 0.000 0.910 95 A HN 0.316 nan 8.150 nan 0.000 0.501 96 G N -0.754 108.019 108.800 -0.044 0.000 3.439 96 G HA2 0.005 3.965 3.960 -0.001 0.000 0.686 96 G HA3 0.005 3.965 3.960 -0.001 0.000 0.686 96 G C 0.396 175.359 174.900 0.105 0.000 1.075 96 G CA -0.388 44.715 45.100 0.005 0.000 0.926 96 G HN 0.657 nan 8.290 nan 0.000 0.485 97 V N 3.934 123.921 119.914 0.122 0.000 2.218 97 V HA -0.343 3.777 4.120 -0.001 0.000 0.251 97 V C 3.036 179.261 176.094 0.218 0.000 1.057 97 V CA 3.044 65.481 62.300 0.227 0.000 1.022 97 V CB -0.682 31.297 31.823 0.259 0.000 0.645 97 V HN 0.886 nan 8.190 nan 0.000 0.451 98 R N -0.072 120.502 120.500 0.125 0.000 2.105 98 R HA -0.188 4.152 4.340 -0.001 0.000 0.239 98 R C 2.266 178.615 176.300 0.081 0.000 1.135 98 R CA 1.870 58.016 56.100 0.075 0.000 0.967 98 R CB -0.333 29.988 30.300 0.035 0.000 0.861 98 R HN 0.622 nan 8.270 nan 0.000 0.442 99 N N 0.073 118.833 118.700 0.100 0.000 2.069 99 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 99 N C 1.579 177.167 175.510 0.131 0.000 1.031 99 N CA 1.378 54.481 53.050 0.089 0.000 0.852 99 N CB -0.428 38.117 38.487 0.096 0.000 1.018 99 N HN 0.176 nan 8.380 nan 0.000 0.423 100 F N 1.997 121.998 119.950 0.085 0.000 2.102 100 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 100 F C 2.235 178.119 175.800 0.140 0.000 1.105 100 F CA 1.040 59.141 58.000 0.168 0.000 1.239 100 F CB -0.379 38.742 39.000 0.202 0.000 0.991 100 F HN -0.079 nan 8.300 nan 0.000 0.474 101 L N -0.303 121.030 121.223 0.185 0.000 2.046 101 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 101 L C 2.770 179.587 176.870 -0.087 0.000 1.077 101 L CA 1.107 55.971 54.840 0.040 0.000 0.747 101 L CB -1.320 40.775 42.059 0.060 0.000 0.896 101 L HN 0.227 nan 8.230 nan 0.000 0.432 102 A N -0.072 122.704 122.820 -0.075 0.000 1.902 102 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 102 A C 2.270 179.727 177.584 -0.213 0.000 1.181 102 A CA 1.937 53.908 52.037 -0.110 0.000 0.623 102 A CB -0.498 18.459 19.000 -0.072 0.000 0.818 102 A HN 0.457 nan 8.150 nan 0.000 0.443 103 E N -0.391 119.622 120.200 -0.311 0.000 2.106 103 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 103 E C 2.161 178.216 176.600 -0.909 0.000 0.984 103 E CA 0.877 56.919 56.400 -0.597 0.000 0.806 103 E CB -0.228 29.074 29.700 -0.663 0.000 0.750 103 E HN 0.553 nan 8.360 nan 0.000 0.458 104 A N 1.241 123.624 122.820 -0.728 0.000 1.877 104 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 104 A C 2.083 179.539 177.584 -0.214 0.000 1.186 104 A CA 1.934 53.736 52.037 -0.390 0.000 0.620 104 A CB -0.473 18.434 19.000 -0.155 0.000 0.822 104 A HN 0.109 nan 8.150 nan 0.000 0.443 105 K N 0.309 120.604 120.400 -0.175 0.000 2.032 105 K HA -0.062 4.258 4.320 -0.001 0.000 0.209 105 K C 1.983 178.515 176.600 -0.113 0.000 1.048 105 K CA 1.880 58.106 56.287 -0.103 0.000 0.927 105 K CB -0.702 31.747 32.500 -0.086 0.000 0.712 105 K HN 0.333 nan 8.250 nan 0.000 0.441 106 A N 0.176 122.894 122.820 -0.170 0.000 1.978 106 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 106 A C 2.169 179.676 177.584 -0.129 0.000 1.170 106 A CA 2.413 54.360 52.037 -0.149 0.000 0.636 106 A CB -0.990 17.901 19.000 -0.182 0.000 0.810 106 A HN 0.576 nan 8.150 nan 0.000 0.448 107 S N -2.399 113.203 115.700 -0.163 0.000 2.461 107 S HA 0.347 4.817 4.470 -0.001 0.000 0.228 107 S C 1.411 176.011 174.600 -0.000 0.000 1.005 107 S CA 1.284 59.443 58.200 -0.069 0.000 0.942 107 S CB -0.042 63.149 63.200 -0.015 0.000 0.776 107 S HN 1.827 nan 8.310 nan 0.000 0.514 108 G N -0.035 108.765 108.800 -0.000 0.000 2.273 108 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.162 108 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.162 108 G C -0.110 174.831 174.900 0.068 0.000 1.006 108 G CA -0.243 44.879 45.100 0.038 0.000 0.704 108 G HN 0.503 nan 8.290 nan 0.000 0.487 109 V N 1.806 121.758 119.914 0.064 0.000 2.655 109 V HA 0.245 4.365 4.120 -0.001 0.000 0.300 109 V C 1.000 177.133 176.094 0.065 0.000 1.044 109 V CA 0.837 63.186 62.300 0.083 0.000 1.095 109 V CB 1.348 33.228 31.823 0.095 0.000 0.952 109 V HN 0.303 nan 8.190 nan 0.000 0.485 110 D N 2.747 123.198 120.400 0.084 0.000 2.394 110 D HA 0.196 4.835 4.640 -0.001 0.000 0.226 110 D C 0.740 177.087 176.300 0.077 0.000 0.990 110 D CA 0.992 55.038 54.000 0.078 0.000 0.902 110 D CB 0.924 41.783 40.800 0.099 0.000 1.038 110 D HN 0.683 nan 8.370 nan 0.000 0.499 111 G N 0.272 109.127 108.800 0.092 0.000 2.642 111 G HA2 0.640 4.599 3.960 -0.001 0.000 0.293 111 G HA3 0.640 4.599 3.960 -0.001 0.000 0.293 111 G C -1.587 173.359 174.900 0.076 0.000 1.341 111 G CA -0.491 44.652 45.100 0.072 0.000 0.916 111 G HN 0.073 nan 8.290 nan 0.000 0.474 112 I N 0.007 120.613 120.570 0.060 0.000 2.686 112 I HA 0.682 4.852 4.170 -0.001 0.000 0.295 112 I C -1.784 174.336 176.117 0.006 0.000 1.114 112 I CA -1.253 60.111 61.300 0.106 0.000 1.038 112 I CB 2.335 40.486 38.000 0.252 0.000 1.238 112 I HN 0.485 nan 8.210 nan 0.000 0.420 113 L N 8.282 129.494 121.223 -0.018 0.000 2.376 113 L HA 0.601 4.940 4.340 -0.001 0.000 0.275 113 L C -1.602 175.183 176.870 -0.140 0.000 0.987 113 L CA -0.382 54.376 54.840 -0.137 0.000 0.828 113 L CB 1.776 43.779 42.059 -0.093 0.000 1.249 113 L HN 0.312 nan 8.230 nan 0.000 0.409 114 V N 6.617 126.360 119.914 -0.285 0.000 2.293 114 V HA 0.191 4.311 4.120 -0.001 0.000 0.275 114 V C 1.267 177.170 176.094 -0.318 0.000 1.021 114 V CA -0.384 61.732 62.300 -0.307 0.000 0.815 114 V CB 1.011 32.553 31.823 -0.468 0.000 1.025 114 V HN 0.791 nan 8.190 nan 0.000 0.448 115 V N 3.294 122.998 119.914 -0.350 0.000 2.277 115 V HA -0.214 3.905 4.120 -0.001 0.000 0.253 115 V C 1.559 177.481 176.094 -0.288 0.000 1.067 115 V CA 2.507 64.579 62.300 -0.380 0.000 1.047 115 V CB -0.314 31.063 31.823 -0.742 0.000 0.649 115 V HN 1.123 nan 8.190 nan 0.000 0.447 116 D N -0.725 119.507 120.400 -0.280 0.000 2.892 116 D HA 0.175 4.814 4.640 -0.001 0.000 0.291 116 D C 0.045 176.227 176.300 -0.196 0.000 1.341 116 D CA -0.600 53.312 54.000 -0.148 0.000 0.844 116 D CB -0.110 40.681 40.800 -0.014 0.000 1.093 116 D HN 0.302 nan 8.370 nan 0.000 0.480 117 L N 1.711 122.756 121.223 -0.297 0.000 2.597 117 L HA 0.244 4.583 4.340 -0.001 0.000 0.271 117 L C -2.285 174.366 176.870 -0.366 0.000 1.157 117 L CA -1.066 53.474 54.840 -0.500 0.000 0.928 117 L CB -0.007 41.756 42.059 -0.493 0.000 1.216 117 L HN -0.130 nan 8.230 nan 0.000 0.481 118 P HA -0.059 nan 4.420 nan 0.000 0.264 118 P C 0.856 178.063 177.300 -0.155 0.000 1.193 118 P CA -0.002 62.935 63.100 -0.272 0.000 0.763 118 P CB 0.881 32.367 31.700 -0.357 0.000 0.810 119 V N 4.670 124.547 119.914 -0.062 0.000 2.568 119 V HA -0.258 3.862 4.120 -0.001 0.000 0.253 119 V C 1.631 177.754 176.094 0.047 0.000 1.072 119 V CA 1.728 64.026 62.300 -0.003 0.000 1.084 119 V CB -1.233 30.594 31.823 0.007 0.000 0.676 119 V HN 0.504 nan 8.190 nan 0.000 0.469 120 F N 1.260 121.128 119.950 -0.137 0.000 2.171 120 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 120 F C 2.097 177.906 175.800 0.015 0.000 1.090 120 F CA 2.377 60.310 58.000 -0.113 0.000 1.293 120 F CB -0.407 38.448 39.000 -0.241 0.000 1.013 120 F HN 0.447 nan 8.300 nan 0.000 0.486 121 H N -1.251 117.764 119.070 -0.092 0.000 2.551 121 H HA 0.327 4.882 4.556 -0.001 0.000 0.271 121 H C 2.134 177.439 175.328 -0.038 0.000 0.984 121 H CA 0.034 55.997 56.048 -0.141 0.000 1.164 121 H CB 0.198 29.894 29.762 -0.110 0.000 1.437 121 H HN 0.311 nan 8.280 nan 0.000 0.550 122 A N 2.067 124.939 122.820 0.086 0.000 1.859 122 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 122 A C 2.133 179.829 177.584 0.185 0.000 1.209 122 A CA 1.617 53.744 52.037 0.149 0.000 0.639 122 A CB -0.197 18.850 19.000 0.078 0.000 0.835 122 A HN 0.175 nan 8.150 nan 0.000 0.450 123 K N -0.491 119.957 120.400 0.079 0.000 1.988 123 K HA -0.248 4.071 4.320 -0.001 0.000 0.221 123 K C 1.998 178.644 176.600 0.077 0.000 1.053 123 K CA 1.826 58.145 56.287 0.054 0.000 0.959 123 K CB -0.988 31.510 32.500 -0.003 0.000 0.728 123 K HN 0.788 nan 8.250 nan 0.000 0.447 124 E N 0.061 120.292 120.200 0.051 0.000 2.086 124 E HA -0.243 4.107 4.350 -0.001 0.000 0.200 124 E C 2.066 178.728 176.600 0.103 0.000 1.012 124 E CA 1.390 57.818 56.400 0.046 0.000 0.812 124 E CB -0.244 29.457 29.700 0.001 0.000 0.743 124 E HN 0.254 nan 8.360 nan 0.000 0.453 125 F N 1.698 121.679 119.950 0.051 0.000 2.069 125 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 125 F C 2.675 178.537 175.800 0.103 0.000 1.113 125 F CA 2.632 60.689 58.000 0.094 0.000 1.214 125 F CB -0.945 38.124 39.000 0.115 0.000 0.978 125 F HN 0.165 nan 8.300 nan 0.000 0.474 126 T N -2.078 112.557 114.554 0.135 0.000 2.788 126 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 126 T C 1.719 176.388 174.700 -0.052 0.000 1.044 126 T CA 1.660 63.791 62.100 0.052 0.000 1.139 126 T CB -0.795 68.193 68.868 0.199 0.000 0.867 126 T HN 0.508 nan 8.240 nan 0.000 0.454 127 E N 1.000 121.185 120.200 -0.024 0.000 2.077 127 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 127 E C 2.242 178.800 176.600 -0.070 0.000 0.989 127 E CA 1.386 57.766 56.400 -0.033 0.000 0.800 127 E CB -0.352 29.340 29.700 -0.014 0.000 0.746 127 E HN 0.563 nan 8.360 nan 0.000 0.452 128 I N 1.031 121.537 120.570 -0.107 0.000 2.252 128 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 128 I C 2.580 178.594 176.117 -0.172 0.000 1.102 128 I CA 0.747 61.975 61.300 -0.120 0.000 1.385 128 I CB -0.360 37.577 38.000 -0.106 0.000 1.064 128 I HN 0.082 nan 8.210 nan 0.000 0.414 129 A N 1.013 123.646 122.820 -0.312 0.000 1.883 129 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 129 A C 2.462 179.964 177.584 -0.136 0.000 1.186 129 A CA 1.968 53.831 52.037 -0.291 0.000 0.624 129 A CB -0.708 18.033 19.000 -0.431 0.000 0.822 129 A HN 0.352 nan 8.150 nan 0.000 0.444 130 R N -0.170 120.269 120.500 -0.101 0.000 2.070 130 R HA -0.171 4.169 4.340 -0.001 0.000 0.233 130 R C 2.058 178.330 176.300 -0.046 0.000 1.137 130 R CA 1.844 57.913 56.100 -0.051 0.000 0.945 130 R CB -0.357 29.924 30.300 -0.032 0.000 0.845 130 R HN 0.680 nan 8.270 nan 0.000 0.430 131 E N -0.117 120.052 120.200 -0.051 0.000 2.160 131 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 131 E C 1.312 177.887 176.600 -0.042 0.000 0.991 131 E CA 0.950 57.326 56.400 -0.040 0.000 0.810 131 E CB 0.091 29.768 29.700 -0.038 0.000 0.742 131 E HN 0.346 nan 8.360 nan 0.000 0.466 132 E N -0.563 119.604 120.200 -0.054 0.000 2.465 132 E HA 0.057 4.406 4.350 -0.001 0.000 0.191 132 E C 0.878 177.451 176.600 -0.046 0.000 1.053 132 E CA 0.446 56.815 56.400 -0.052 0.000 0.869 132 E CB 0.732 30.397 29.700 -0.059 0.000 0.977 132 E HN 0.346 nan 8.360 nan 0.000 0.483 133 G N 1.703 110.480 108.800 -0.039 0.000 2.176 133 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 133 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 133 G C 0.139 175.027 174.900 -0.020 0.000 1.024 133 G CA 0.003 45.087 45.100 -0.026 0.000 0.755 133 G HN 0.177 nan 8.290 nan 0.000 0.507 134 I N 0.243 120.795 120.570 -0.030 0.000 2.404 134 I HA 0.352 4.522 4.170 -0.001 0.000 0.293 134 I C 0.663 176.775 176.117 -0.009 0.000 0.992 134 I CA -0.896 60.395 61.300 -0.015 0.000 1.149 134 I CB 1.555 39.541 38.000 -0.023 0.000 1.315 134 I HN 0.041 nan 8.210 nan 0.000 0.446 135 K N 3.606 124.017 120.400 0.019 0.000 2.185 135 K HA 0.346 4.665 4.320 -0.001 0.000 0.271 135 K C 0.240 176.855 176.600 0.024 0.000 1.013 135 K CA -0.399 55.906 56.287 0.030 0.000 0.943 135 K CB 1.035 33.563 32.500 0.047 0.000 0.998 135 K HN 0.683 nan 8.250 nan 0.000 0.468 136 T N -1.646 112.939 114.554 0.052 0.000 2.875 136 T HA 0.415 4.765 4.350 -0.001 0.000 0.284 136 T C -0.182 174.489 174.700 -0.049 0.000 0.995 136 T CA -0.869 61.258 62.100 0.046 0.000 1.060 136 T CB 1.016 70.052 68.868 0.281 0.000 0.967 136 T HN 0.138 nan 8.240 nan 0.000 0.476 137 V N 3.766 123.525 119.914 -0.257 0.000 2.409 137 V HA 0.484 4.604 4.120 -0.001 0.000 0.290 137 V C -1.016 174.857 176.094 -0.367 0.000 1.017 137 V CA -0.827 61.243 62.300 -0.384 0.000 0.841 137 V CB 0.659 32.117 31.823 -0.609 0.000 1.003 137 V HN 0.872 nan 8.190 nan 0.000 0.426 138 F N 4.291 124.201 119.950 -0.066 0.000 2.458 138 F HA 0.629 5.156 4.527 -0.001 0.000 0.330 138 F C 0.101 175.929 175.800 0.047 0.000 1.082 138 F CA -0.617 57.381 58.000 -0.002 0.000 0.995 138 F CB 1.781 40.785 39.000 0.007 0.000 1.170 138 F HN 0.341 nan 8.300 nan 0.000 0.478 139 L N 2.687 124.018 121.223 0.179 0.000 2.343 139 L HA 0.898 5.237 4.340 -0.001 0.000 0.275 139 L C -0.931 175.992 176.870 0.088 0.000 1.056 139 L CA -0.408 54.498 54.840 0.110 0.000 0.804 139 L CB 1.294 43.365 42.059 0.020 0.000 1.203 139 L HN 0.741 nan 8.230 nan 0.000 0.440 140 A N 3.624 126.472 122.820 0.046 0.000 2.455 140 A HA 0.871 5.190 4.320 -0.001 0.000 0.300 140 A C -1.097 176.496 177.584 0.014 0.000 1.040 140 A CA -0.151 51.912 52.037 0.043 0.000 0.697 140 A CB 1.621 20.664 19.000 0.072 0.000 1.265 140 A HN 0.994 nan 8.150 nan 0.000 0.407 141 A N 2.177 125.003 122.820 0.010 0.000 2.313 141 A HA 0.878 5.198 4.320 -0.001 0.000 0.323 141 A C -2.152 175.435 177.584 0.005 0.000 1.133 141 A CA -1.933 50.107 52.037 0.006 0.000 0.847 141 A CB 0.494 19.498 19.000 0.007 0.000 1.308 141 A HN 0.440 nan 8.150 nan 0.000 0.475 142 P HA -0.157 nan 4.420 nan 0.000 0.221 142 P C 0.593 177.887 177.300 -0.011 0.000 1.141 142 P CA 1.598 64.662 63.100 -0.059 0.000 0.794 142 P CB 0.035 31.651 31.700 -0.141 0.000 0.764 143 N N -2.411 116.304 118.700 0.025 0.000 2.268 143 N HA 0.009 4.749 4.740 -0.001 0.000 0.204 143 N C -0.413 175.104 175.510 0.011 0.000 1.124 143 N CA 0.248 53.311 53.050 0.022 0.000 0.838 143 N CB -0.711 37.796 38.487 0.033 0.000 0.994 143 N HN -0.097 nan 8.380 nan 0.000 0.489 144 T N 4.219 118.779 114.554 0.010 0.000 2.749 144 T HA 0.283 4.633 4.350 -0.001 0.000 0.295 144 T C -2.390 172.314 174.700 0.008 0.000 0.936 144 T CA -0.883 61.223 62.100 0.010 0.000 1.060 144 T CB 1.688 70.567 68.868 0.019 0.000 0.904 144 T HN 0.244 nan 8.240 nan 0.000 0.500 145 P HA 0.317 nan 4.420 nan 0.000 0.281 145 P C 0.186 177.489 177.300 0.005 0.000 1.249 145 P CA -0.494 62.608 63.100 0.003 0.000 0.810 145 P CB 1.079 32.780 31.700 0.001 0.000 1.008 146 D N 1.499 121.903 120.400 0.006 0.000 2.170 146 D HA -0.226 4.414 4.640 -0.001 0.000 0.193 146 D C 1.534 177.836 176.300 0.003 0.000 1.004 146 D CA 1.877 55.881 54.000 0.007 0.000 0.860 146 D CB -0.352 40.452 40.800 0.007 0.000 0.931 146 D HN 0.525 nan 8.370 nan 0.000 0.448 147 E N 0.008 120.208 120.200 -0.001 0.000 2.110 147 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 147 E C 2.051 178.644 176.600 -0.011 0.000 0.988 147 E CA 0.711 57.107 56.400 -0.006 0.000 0.804 147 E CB -0.108 29.588 29.700 -0.006 0.000 0.745 147 E HN 0.203 nan 8.360 nan 0.000 0.458 148 R N 0.295 120.790 120.500 -0.009 0.000 2.119 148 R HA 0.044 4.383 4.340 -0.001 0.000 0.222 148 R C 2.144 178.435 176.300 -0.014 0.000 1.088 148 R CA 0.492 56.583 56.100 -0.015 0.000 0.984 148 R CB -0.123 30.172 30.300 -0.009 0.000 0.884 148 R HN 0.214 nan 8.270 nan 0.000 0.447 149 L N 0.944 122.168 121.223 0.002 0.000 2.042 149 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 149 L C 2.498 179.369 176.870 0.001 0.000 1.076 149 L CA 1.408 56.256 54.840 0.014 0.000 0.749 149 L CB -0.372 41.703 42.059 0.028 0.000 0.893 149 L HN 0.108 nan 8.230 nan 0.000 0.432 150 K N 0.201 120.597 120.400 -0.006 0.000 2.002 150 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 150 K C 1.809 178.386 176.600 -0.038 0.000 1.048 150 K CA 1.704 57.983 56.287 -0.014 0.000 0.930 150 K CB -0.616 31.878 32.500 -0.010 0.000 0.714 150 K HN 0.042 nan 8.250 nan 0.000 0.438 151 V N 1.222 121.106 119.914 -0.051 0.000 2.392 151 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 151 V C 2.330 178.335 176.094 -0.147 0.000 1.059 151 V CA 2.003 64.252 62.300 -0.085 0.000 1.051 151 V CB -0.421 31.355 31.823 -0.079 0.000 0.658 151 V HN 0.309 nan 8.190 nan 0.000 0.455 152 I N 0.253 120.742 120.570 -0.136 0.000 2.252 152 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 152 I C 2.353 178.378 176.117 -0.154 0.000 1.102 152 I CA 2.031 63.208 61.300 -0.205 0.000 1.385 152 I CB -0.420 37.542 38.000 -0.064 0.000 1.064 152 I HN 0.367 nan 8.210 nan 0.000 0.414 153 D N 0.961 121.328 120.400 -0.055 0.000 2.178 153 D HA -0.207 4.433 4.640 -0.001 0.000 0.201 153 D C 1.672 177.953 176.300 -0.032 0.000 0.980 153 D CA 1.247 55.241 54.000 -0.011 0.000 0.842 153 D CB -0.014 40.795 40.800 0.015 0.000 0.948 153 D HN 0.202 nan 8.370 nan 0.000 0.472 154 D N -0.752 119.610 120.400 -0.063 0.000 2.269 154 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 154 D C 1.759 178.012 176.300 -0.079 0.000 0.963 154 D CA 0.558 54.524 54.000 -0.057 0.000 0.864 154 D CB -0.034 40.733 40.800 -0.055 0.000 0.936 154 D HN 0.408 nan 8.370 nan 0.000 0.505 155 M N -0.188 119.314 119.600 -0.163 0.000 2.510 155 M HA 0.024 4.504 4.480 -0.001 0.000 0.256 155 M C 0.338 176.602 176.300 -0.059 0.000 1.132 155 M CA 0.419 55.600 55.300 -0.199 0.000 1.105 155 M CB 0.514 32.803 32.600 -0.517 0.000 1.375 155 M HN -0.276 nan 8.290 nan 0.000 0.477 156 T N 1.039 115.588 114.554 -0.008 0.000 2.814 156 T HA 0.118 4.468 4.350 -0.001 0.000 0.297 156 T C 1.234 176.007 174.700 0.120 0.000 0.956 156 T CA 0.122 62.328 62.100 0.176 0.000 1.123 156 T CB 0.948 69.920 68.868 0.173 0.000 0.902 156 T HN 0.393 nan 8.240 nan 0.000 0.528 157 T N -0.381 114.252 114.554 0.132 0.000 2.975 157 T HA 0.287 4.636 4.350 -0.001 0.000 0.257 157 T C 1.774 176.518 174.700 0.074 0.000 1.003 157 T CA 0.251 62.401 62.100 0.082 0.000 0.932 157 T CB 0.253 69.162 68.868 0.069 0.000 1.087 157 T HN 0.551 nan 8.240 nan 0.000 0.512 158 G N 1.579 110.420 108.800 0.068 0.000 2.724 158 G HA2 0.524 4.483 3.960 -0.001 0.000 0.217 158 G HA3 0.524 4.483 3.960 -0.001 0.000 0.217 158 G C 0.060 175.075 174.900 0.192 0.000 1.251 158 G CA 0.279 45.423 45.100 0.074 0.000 0.867 158 G HN 0.738 nan 8.290 nan 0.000 0.590 159 F N -2.185 117.823 119.950 0.098 0.000 2.793 159 F HA 0.562 5.089 4.527 -0.001 0.000 0.316 159 F C -1.414 174.498 175.800 0.187 0.000 1.147 159 F CA -1.746 56.314 58.000 0.100 0.000 0.930 159 F CB 0.869 39.913 39.000 0.073 0.000 1.277 159 F HN 0.080 nan 8.300 nan 0.000 0.443 160 V N 2.884 123.043 119.914 0.408 0.000 2.461 160 V HA 0.189 4.309 4.120 -0.001 0.000 0.275 160 V C -0.890 175.519 176.094 0.526 0.000 1.047 160 V CA -0.390 62.114 62.300 0.340 0.000 0.955 160 V CB 0.774 32.750 31.823 0.254 0.000 0.988 160 V HN 0.711 nan 8.190 nan 0.000 0.471 161 Y N 6.350 126.796 120.300 0.243 0.000 2.404 161 Y HA 0.516 5.066 4.550 -0.001 0.000 0.344 161 Y C -0.244 175.762 175.900 0.178 0.000 0.970 161 Y CA -1.528 56.730 58.100 0.264 0.000 1.180 161 Y CB 0.789 39.361 38.460 0.186 0.000 1.138 161 Y HN 0.504 nan 8.280 nan 0.000 0.510 162 L N 8.019 129.336 121.223 0.156 0.000 2.265 162 L HA 0.507 4.847 4.340 -0.001 0.000 0.288 162 L C -0.050 176.797 176.870 -0.037 0.000 1.058 162 L CA -0.934 53.952 54.840 0.076 0.000 0.809 162 L CB 0.658 42.855 42.059 0.231 0.000 1.179 162 L HN 0.448 nan 8.230 nan 0.000 0.429 163 V N 0.394 120.269 119.914 -0.065 0.000 3.103 163 V HA 0.817 4.937 4.120 -0.001 0.000 0.318 163 V C -0.194 175.951 176.094 0.085 0.000 1.114 163 V CA -0.630 61.639 62.300 -0.051 0.000 1.020 163 V CB 1.961 33.618 31.823 -0.277 0.000 1.085 163 V HN 0.715 nan 8.190 nan 0.000 0.446 164 S N 0.738 116.482 115.700 0.073 0.000 2.680 164 S HA 0.462 4.932 4.470 -0.001 0.000 0.262 164 S C 0.049 174.691 174.600 0.070 0.000 1.138 164 S CA -0.622 57.580 58.200 0.004 0.000 1.072 164 S CB 0.883 63.889 63.200 -0.322 0.000 1.097 164 S HN 0.803 nan 8.310 nan 0.000 0.468 165 L N 4.095 125.357 121.223 0.065 0.000 2.465 165 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 165 L C 1.341 178.173 176.870 -0.062 0.000 1.145 165 L CA 0.743 55.559 54.840 -0.039 0.000 0.834 165 L CB -0.412 41.578 42.059 -0.116 0.000 0.944 165 L HN 0.726 nan 8.230 nan 0.000 0.451 166 Y N 0.665 120.897 120.300 -0.113 0.000 2.151 166 Y HA -0.107 4.443 4.550 -0.001 0.000 0.284 166 Y C 1.951 177.795 175.900 -0.093 0.000 1.166 166 Y CA 0.884 58.919 58.100 -0.108 0.000 1.163 166 Y CB -1.087 37.286 38.460 -0.144 0.000 0.974 166 Y HN 0.261 nan 8.280 nan 0.000 0.511 167 G N -0.506 108.336 108.800 0.070 0.000 2.693 167 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 167 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 167 G C 0.081 174.979 174.900 -0.002 0.000 1.354 167 G CA -0.305 44.805 45.100 0.016 0.000 0.873 167 G HN 0.588 nan 8.290 nan 0.000 0.562 168 T N -1.975 112.578 114.554 -0.002 0.000 2.754 168 T HA 0.682 5.031 4.350 -0.001 0.000 0.286 168 T C 1.056 175.768 174.700 0.019 0.000 0.997 168 T CA 0.913 63.013 62.100 -0.000 0.000 0.982 168 T CB 1.253 70.155 68.868 0.057 0.000 1.027 168 T HN 2.083 nan 8.240 nan 0.000 0.529 174 E N 2.035 122.320 120.200 0.142 0.000 2.390 174 E HA 0.375 4.725 4.350 -0.001 0.000 0.277 174 E C -0.633 175.949 176.600 -0.030 0.000 0.939 174 E CA -1.026 55.453 56.400 0.132 0.000 0.769 174 E CB 1.962 31.733 29.700 0.118 0.000 1.251 174 E HN 0.260 nan 8.360 nan 0.000 0.450 175 I N 3.395 123.880 120.570 -0.141 0.000 2.517 175 I HA 0.114 4.284 4.170 -0.001 0.000 0.285 175 I C -1.857 174.103 176.117 -0.262 0.000 1.106 175 I CA -2.096 58.995 61.300 -0.348 0.000 1.402 175 I CB -0.699 36.901 38.000 -0.668 0.000 1.399 175 I HN 0.216 nan 8.210 nan 0.000 0.535 176 P HA 0.052 nan 4.420 nan 0.000 0.268 176 P C 0.452 177.619 177.300 -0.221 0.000 1.205 176 P CA -0.359 62.610 63.100 -0.218 0.000 0.771 176 P CB 0.815 32.349 31.700 -0.277 0.000 0.858 177 K N 1.329 121.690 120.400 -0.064 0.000 2.173 177 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 177 K C 1.902 178.436 176.600 -0.110 0.000 1.046 177 K CA 1.700 57.996 56.287 0.016 0.000 0.929 177 K CB -1.406 31.089 32.500 -0.008 0.000 0.720 177 K HN 0.509 nan 8.250 nan 0.000 0.453 178 T N 0.584 114.963 114.554 -0.291 0.000 2.788 178 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 178 T C 1.845 176.274 174.700 -0.451 0.000 1.044 178 T CA 1.419 63.285 62.100 -0.390 0.000 1.139 178 T CB -0.077 68.400 68.868 -0.651 0.000 0.867 178 T HN 0.326 nan 8.240 nan 0.000 0.454 179 A N -0.667 121.770 122.820 -0.638 0.000 1.897 179 A HA 0.080 4.400 4.320 -0.001 0.000 0.215 179 A C 2.066 179.319 177.584 -0.552 0.000 1.181 179 A CA 1.130 52.590 52.037 -0.962 0.000 0.620 179 A CB -1.052 17.016 19.000 -1.553 0.000 0.821 179 A HN 0.702 nan 8.150 nan 0.000 0.443 180 Y N -0.318 119.817 120.300 -0.275 0.000 2.274 180 Y HA -0.248 4.302 4.550 -0.001 0.000 0.290 180 Y C 2.343 178.217 175.900 -0.043 0.000 1.145 180 Y CA 1.343 59.407 58.100 -0.060 0.000 1.203 180 Y CB -0.077 38.352 38.460 -0.052 0.000 0.984 180 Y HN 0.544 nan 8.280 nan 0.000 0.533 181 D N -0.085 120.349 120.400 0.056 0.000 2.149 181 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 181 D C 2.020 178.330 176.300 0.017 0.000 0.972 181 D CA 0.688 54.699 54.000 0.019 0.000 0.835 181 D CB -0.138 40.641 40.800 -0.035 0.000 0.966 181 D HN 0.185 nan 8.370 nan 0.000 0.476 182 L N 0.178 121.385 121.223 -0.026 0.000 2.046 182 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 182 L C 1.980 178.918 176.870 0.113 0.000 1.077 182 L CA 1.393 56.243 54.840 0.016 0.000 0.747 182 L CB -0.840 41.198 42.059 -0.036 0.000 0.896 182 L HN 0.239 nan 8.230 nan 0.000 0.432 183 L N -0.177 121.160 121.223 0.190 0.000 2.027 183 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 183 L C 2.750 179.707 176.870 0.146 0.000 1.074 183 L CA 2.023 56.997 54.840 0.225 0.000 0.745 183 L CB -0.796 41.450 42.059 0.311 0.000 0.898 183 L HN 0.344 nan 8.230 nan 0.000 0.433 184 R N -0.701 119.874 120.500 0.126 0.000 2.096 184 R HA -0.180 4.160 4.340 -0.001 0.000 0.240 184 R C 2.477 178.815 176.300 0.063 0.000 1.139 184 R CA 1.934 58.084 56.100 0.083 0.000 0.952 184 R CB -0.191 30.146 30.300 0.063 0.000 0.854 184 R HN 0.352 nan 8.270 nan 0.000 0.436 185 R N -0.572 119.963 120.500 0.057 0.000 2.092 185 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 185 R C 2.271 178.603 176.300 0.053 0.000 1.119 185 R CA 1.252 57.378 56.100 0.044 0.000 0.970 185 R CB -0.249 30.070 30.300 0.032 0.000 0.864 185 R HN 0.279 nan 8.270 nan 0.000 0.440 186 A N 1.245 124.109 122.820 0.073 0.000 1.929 186 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 186 A C 1.691 179.322 177.584 0.077 0.000 1.176 186 A CA 1.108 53.194 52.037 0.082 0.000 0.628 186 A CB -0.034 19.033 19.000 0.112 0.000 0.816 186 A HN 0.013 nan 8.150 nan 0.000 0.444 187 K N -0.410 120.036 120.400 0.078 0.000 2.439 187 K HA 0.000 4.320 4.320 -0.001 0.000 0.197 187 K C 1.609 178.239 176.600 0.050 0.000 1.041 187 K CA 0.782 57.110 56.287 0.068 0.000 0.970 187 K CB -0.191 32.351 32.500 0.070 0.000 0.773 187 K HN 0.572 nan 8.250 nan 0.000 0.479 188 R N 0.101 120.628 120.500 0.045 0.000 2.362 188 R HA 0.262 4.601 4.340 -0.001 0.000 0.227 188 R C 1.203 177.521 176.300 0.029 0.000 0.905 188 R CA 0.169 56.289 56.100 0.033 0.000 1.067 188 R CB 0.376 30.693 30.300 0.029 0.000 1.078 188 R HN 0.061 nan 8.270 nan 0.000 0.516 189 I N -1.369 119.221 120.570 0.035 0.000 4.578 189 I HA 0.130 4.299 4.170 -0.001 0.000 0.312 189 I C -0.031 176.105 176.117 0.032 0.000 1.224 189 I CA -0.245 61.072 61.300 0.029 0.000 1.318 189 I CB 0.952 38.969 38.000 0.028 0.000 1.388 189 I HN -0.013 nan 8.210 nan 0.000 0.461 190 C N 2.067 121.394 119.300 0.045 0.000 2.514 190 C HA 0.204 4.664 4.460 -0.001 0.000 0.392 190 C C 1.891 176.908 174.990 0.045 0.000 1.294 190 C CA -0.148 58.901 59.018 0.051 0.000 1.957 190 C CB 0.303 28.089 27.740 0.077 0.000 2.541 190 C HN 0.379 nan 8.230 nan 0.000 0.569 191 R N 1.200 121.723 120.500 0.038 0.000 2.189 191 R HA 0.059 4.398 4.340 -0.001 0.000 0.203 191 R C 0.696 177.017 176.300 0.034 0.000 1.012 191 R CA 0.230 56.348 56.100 0.029 0.000 1.015 191 R CB 0.014 30.326 30.300 0.020 0.000 0.938 191 R HN 0.692 nan 8.270 nan 0.000 0.472 192 N N 1.746 120.476 118.700 0.051 0.000 2.399 192 N HA 0.037 4.777 4.740 -0.001 0.000 0.250 192 N C -0.297 175.257 175.510 0.073 0.000 1.272 192 N CA 0.353 53.442 53.050 0.065 0.000 0.928 192 N CB 0.764 39.313 38.487 0.104 0.000 1.158 192 N HN 0.008 nan 8.380 nan 0.000 0.463 193 K N 0.225 120.655 120.400 0.050 0.000 2.138 193 K HA 0.310 4.630 4.320 -0.001 0.000 0.251 193 K C -0.266 176.444 176.600 0.183 0.000 1.015 193 K CA -0.513 55.792 56.287 0.030 0.000 0.917 193 K CB 0.893 33.267 32.500 -0.210 0.000 1.021 193 K HN 0.367 nan 8.250 nan 0.000 0.485 194 V N -1.826 118.218 119.914 0.217 0.000 2.656 194 V HA 0.808 4.927 4.120 -0.001 0.000 0.307 194 V C -0.870 175.407 176.094 0.306 0.000 1.051 194 V CA -0.796 61.689 62.300 0.308 0.000 0.893 194 V CB 1.538 33.493 31.823 0.220 0.000 0.999 194 V HN 0.843 nan 8.190 nan 0.000 0.426 195 A N 4.110 127.140 122.820 0.351 0.000 2.330 195 A HA 0.989 5.308 4.320 -0.001 0.000 0.329 195 A C -0.237 177.444 177.584 0.162 0.000 1.135 195 A CA -0.224 51.890 52.037 0.129 0.000 0.817 195 A CB 1.900 20.859 19.000 -0.069 0.000 1.269 195 A HN 2.334 nan 8.150 nan 0.000 0.469 196 V N -1.062 118.808 119.914 -0.074 0.000 2.588 196 V HA 0.866 4.985 4.120 -0.001 0.000 0.304 196 V C 0.030 175.934 176.094 -0.316 0.000 1.042 196 V CA 0.062 62.106 62.300 -0.427 0.000 0.877 196 V CB 1.412 32.581 31.823 -1.090 0.000 0.996 196 V HN 1.432 nan 8.190 nan 0.000 0.425 197 G N 3.269 111.936 108.800 -0.221 0.000 3.986 197 G HA2 0.533 4.493 3.960 -0.001 0.000 0.343 197 G HA3 0.533 4.493 3.960 -0.001 0.000 0.343 197 G C -0.270 174.708 174.900 0.130 0.000 1.413 197 G CA -0.286 44.816 45.100 0.003 0.000 1.143 197 G HN 0.788 nan 8.290 nan 0.000 0.488 198 F N 1.087 120.989 119.950 -0.079 0.000 2.664 198 F HA 0.253 4.780 4.527 -0.001 0.000 0.303 198 F C 1.684 177.409 175.800 -0.125 0.000 1.092 198 F CA -0.199 57.721 58.000 -0.134 0.000 1.305 198 F CB 1.042 39.912 39.000 -0.216 0.000 1.054 198 F HN 0.550 nan 8.300 nan 0.000 0.565 199 G N 2.277 111.131 108.800 0.091 0.000 2.341 199 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.278 199 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.278 199 G C -0.185 174.746 174.900 0.052 0.000 1.111 199 G CA 0.023 45.152 45.100 0.049 0.000 0.982 199 G HN 0.356 nan 8.290 nan 0.000 0.502 200 V N -1.037 118.919 119.914 0.070 0.000 2.715 200 V HA 0.806 4.926 4.120 -0.001 0.000 0.299 200 V C 0.892 177.124 176.094 0.231 0.000 1.054 200 V CA 1.232 63.653 62.300 0.201 0.000 1.077 200 V CB 1.647 33.556 31.823 0.143 0.000 0.972 200 V HN 1.595 nan 8.190 nan 0.000 0.484 201 S N 1.946 117.856 115.700 0.350 0.000 2.800 201 S HA 0.417 4.887 4.470 -0.001 0.000 0.266 201 S C 0.062 174.634 174.600 -0.045 0.000 1.029 201 S CA -0.584 57.679 58.200 0.105 0.000 1.302 201 S CB -0.101 63.158 63.200 0.099 0.000 1.212 201 S HN 0.826 nan 8.310 nan 0.000 0.683 202 K N 0.749 121.018 120.400 -0.218 0.000 2.435 202 K HA 0.561 4.880 4.320 -0.001 0.000 0.251 202 K C 0.321 176.798 176.600 -0.204 0.000 0.954 202 K CA -1.040 55.044 56.287 -0.337 0.000 0.820 202 K CB 1.577 33.696 32.500 -0.635 0.000 1.292 202 K HN -0.062 nan 8.250 nan 0.000 0.436 203 R N 2.360 122.786 120.500 -0.123 0.000 2.103 203 R HA -0.209 4.130 4.340 -0.001 0.000 0.242 203 R C 1.640 177.925 176.300 -0.024 0.000 1.142 203 R CA 2.504 58.569 56.100 -0.057 0.000 0.960 203 R CB -0.274 29.997 30.300 -0.048 0.000 0.858 203 R HN 0.855 nan 8.270 nan 0.000 0.439 204 E N -1.057 119.115 120.200 -0.047 0.000 2.209 204 E HA -0.268 4.082 4.350 -0.001 0.000 0.196 204 E C 1.633 178.316 176.600 0.138 0.000 0.993 204 E CA 1.618 58.033 56.400 0.026 0.000 0.819 204 E CB -0.591 29.118 29.700 0.015 0.000 0.745 204 E HN 0.690 nan 8.360 nan 0.000 0.477 205 H N 0.498 119.597 119.070 0.048 0.000 2.293 205 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 205 H C 2.393 177.750 175.328 0.049 0.000 1.082 205 H CA 1.372 57.456 56.048 0.059 0.000 1.308 205 H CB 0.194 29.977 29.762 0.034 0.000 1.375 205 H HN 0.022 nan 8.280 nan 0.000 0.495 206 V N 0.492 120.500 119.914 0.157 0.000 2.255 206 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 206 V C 2.531 178.666 176.094 0.068 0.000 1.051 206 V CA 1.605 63.948 62.300 0.072 0.000 1.018 206 V CB -0.506 31.334 31.823 0.029 0.000 0.641 206 V HN 0.241 nan 8.190 nan 0.000 0.445 207 V N -0.306 119.649 119.914 0.067 0.000 2.252 207 V HA -0.305 3.815 4.120 -0.001 0.000 0.249 207 V C 2.700 178.844 176.094 0.082 0.000 1.056 207 V CA 2.559 64.894 62.300 0.059 0.000 1.022 207 V CB -0.826 31.026 31.823 0.048 0.000 0.641 207 V HN 0.626 nan 8.190 nan 0.000 0.445 208 S N -0.611 115.163 115.700 0.124 0.000 2.356 208 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 208 S C 1.944 176.656 174.600 0.188 0.000 1.032 208 S CA 1.770 60.065 58.200 0.158 0.000 1.005 208 S CB -0.352 62.997 63.200 0.248 0.000 0.867 208 S HN 0.489 nan 8.310 nan 0.000 0.449 209 L N 0.817 122.153 121.223 0.189 0.000 2.046 209 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 209 L C 2.457 179.385 176.870 0.096 0.000 1.077 209 L CA 1.148 56.084 54.840 0.159 0.000 0.747 209 L CB -0.511 41.579 42.059 0.052 0.000 0.896 209 L HN 0.355 nan 8.230 nan 0.000 0.432 210 L N -0.300 120.962 121.223 0.065 0.000 2.109 210 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 210 L C 2.699 179.602 176.870 0.056 0.000 1.086 210 L CA 1.105 55.974 54.840 0.048 0.000 0.760 210 L CB -0.507 41.572 42.059 0.034 0.000 0.910 210 L HN 0.262 nan 8.230 nan 0.000 0.437 211 K N 0.394 120.829 120.400 0.059 0.000 2.063 211 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 211 K C 1.446 178.074 176.600 0.048 0.000 1.048 211 K CA 1.375 57.690 56.287 0.047 0.000 0.928 211 K CB 0.121 32.646 32.500 0.041 0.000 0.713 211 K HN 0.196 nan 8.250 nan 0.000 0.442 212 E N -0.721 119.521 120.200 0.071 0.000 2.463 212 E HA 0.028 4.377 4.350 -0.001 0.000 0.191 212 E C 0.926 177.576 176.600 0.084 0.000 1.083 212 E CA 0.763 57.208 56.400 0.075 0.000 0.872 212 E CB 0.679 30.448 29.700 0.114 0.000 0.966 212 E HN 0.643 nan 8.360 nan 0.000 0.491 213 G N 0.652 109.496 108.800 0.074 0.000 2.201 213 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.212 213 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.212 213 G C 0.535 175.481 174.900 0.078 0.000 0.994 213 G CA -0.127 45.016 45.100 0.072 0.000 0.644 213 G HN 0.468 nan 8.290 nan 0.000 0.508 214 A N 0.502 123.365 122.820 0.072 0.000 2.484 214 A HA 0.588 4.908 4.320 -0.001 0.000 0.268 214 A C 1.167 178.791 177.584 0.067 0.000 1.114 214 A CA 0.972 53.041 52.037 0.053 0.000 0.780 214 A CB -0.087 18.904 19.000 -0.014 0.000 1.061 214 A HN 0.442 nan 8.150 nan 0.000 0.505 215 N N 2.003 120.777 118.700 0.123 0.000 2.120 215 N HA 0.059 4.798 4.740 -0.001 0.000 0.188 215 N C 0.865 176.512 175.510 0.229 0.000 1.024 215 N CA 1.661 54.830 53.050 0.198 0.000 0.852 215 N CB 0.058 38.691 38.487 0.242 0.000 1.003 215 N HN 0.743 nan 8.380 nan 0.000 0.424 216 G N -0.893 107.961 108.800 0.090 0.000 2.571 216 G HA2 0.569 4.528 3.960 -0.001 0.000 0.304 216 G HA3 0.569 4.528 3.960 -0.001 0.000 0.304 216 G C -1.530 173.183 174.900 -0.312 0.000 1.314 216 G CA -0.414 44.455 45.100 -0.385 0.000 0.975 216 G HN -0.061 nan 8.290 nan 0.000 0.485 217 V N 2.078 121.816 119.914 -0.292 0.000 2.350 217 V HA 0.328 4.448 4.120 -0.001 0.000 0.285 217 V C 0.183 176.162 176.094 -0.192 0.000 1.014 217 V CA -0.718 61.459 62.300 -0.205 0.000 0.831 217 V CB 1.270 33.016 31.823 -0.127 0.000 1.000 217 V HN 0.579 nan 8.190 nan 0.000 0.433 218 V N 5.729 125.556 119.914 -0.146 0.000 2.583 218 V HA 0.321 4.440 4.120 -0.001 0.000 0.287 218 V C 0.099 176.186 176.094 -0.012 0.000 1.051 218 V CA -0.226 62.029 62.300 -0.076 0.000 1.010 218 V CB 1.717 33.548 31.823 0.012 0.000 0.988 218 V HN 0.610 nan 8.190 nan 0.000 0.478 219 V N 4.539 124.461 119.914 0.014 0.000 2.349 219 V HA 0.648 4.768 4.120 -0.001 0.000 0.284 219 V C 0.672 176.828 176.094 0.103 0.000 1.014 219 V CA 0.453 62.777 62.300 0.040 0.000 0.826 219 V CB 0.814 32.644 31.823 0.012 0.000 1.009 219 V HN 0.995 nan 8.190 nan 0.000 0.431 220 G N 2.195 111.070 108.800 0.124 0.000 2.535 220 G HA2 0.024 3.984 3.960 -0.001 0.000 0.200 220 G HA3 0.024 3.984 3.960 -0.001 0.000 0.200 220 G C 1.410 176.402 174.900 0.154 0.000 1.388 220 G CA 0.932 46.166 45.100 0.223 0.000 0.720 220 G HN 0.522 nan 8.290 nan 0.000 0.598 221 S N 1.619 117.365 115.700 0.077 0.000 2.389 221 S HA -0.208 4.262 4.470 -0.001 0.000 0.231 221 S C 2.691 177.315 174.600 0.040 0.000 1.052 221 S CA 1.841 60.068 58.200 0.045 0.000 1.053 221 S CB -0.507 62.704 63.200 0.019 0.000 0.886 221 S HN 0.652 nan 8.310 nan 0.000 0.456 222 A N 1.126 123.970 122.820 0.040 0.000 1.908 222 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 222 A C 2.141 179.729 177.584 0.007 0.000 1.181 222 A CA 1.335 53.386 52.037 0.023 0.000 0.627 222 A CB -0.645 18.370 19.000 0.025 0.000 0.818 222 A HN 0.478 nan 8.150 nan 0.000 0.445 223 L N -0.945 120.288 121.223 0.017 0.000 2.068 223 L HA -0.082 4.258 4.340 -0.001 0.000 0.204 223 L C 2.448 179.296 176.870 -0.036 0.000 1.076 223 L CA 0.802 55.630 54.840 -0.019 0.000 0.753 223 L CB -0.723 41.330 42.059 -0.010 0.000 0.910 223 L HN 0.194 nan 8.230 nan 0.000 0.439 224 V N 0.556 120.484 119.914 0.024 0.000 2.469 224 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 224 V C 2.617 178.708 176.094 -0.005 0.000 1.064 224 V CA 1.854 64.172 62.300 0.030 0.000 1.066 224 V CB -0.608 31.285 31.823 0.117 0.000 0.667 224 V HN 0.454 nan 8.190 nan 0.000 0.461 225 K N 0.341 120.735 120.400 -0.009 0.000 2.002 225 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 225 K C 2.138 178.707 176.600 -0.053 0.000 1.048 225 K CA 1.919 58.191 56.287 -0.025 0.000 0.930 225 K CB -0.281 32.208 32.500 -0.018 0.000 0.714 225 K HN 0.391 nan 8.250 nan 0.000 0.438 226 I N 1.221 121.751 120.570 -0.067 0.000 2.163 226 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 226 I C 2.267 178.301 176.117 -0.138 0.000 1.085 226 I CA 1.356 62.593 61.300 -0.105 0.000 1.347 226 I CB -0.230 37.718 38.000 -0.087 0.000 1.044 226 I HN 0.251 nan 8.210 nan 0.000 0.408 227 I N 0.603 121.084 120.570 -0.148 0.000 2.567 227 I HA -0.191 3.978 4.170 -0.001 0.000 0.257 227 I C 2.368 178.454 176.117 -0.052 0.000 1.184 227 I CA 1.276 62.486 61.300 -0.151 0.000 1.451 227 I CB -0.621 37.283 38.000 -0.160 0.000 1.089 227 I HN 0.272 nan 8.210 nan 0.000 0.441 228 G N 0.134 108.907 108.800 -0.045 0.000 2.712 228 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.212 228 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.212 228 G C 1.303 176.179 174.900 -0.039 0.000 1.142 228 G CA 0.100 45.187 45.100 -0.022 0.000 0.789 228 G HN 0.452 nan 8.290 nan 0.000 0.535 229 E N -0.409 119.744 120.200 -0.077 0.000 2.473 229 E HA 0.146 4.495 4.350 -0.001 0.000 0.204 229 E C 1.335 177.852 176.600 -0.138 0.000 0.994 229 E CA 0.084 56.422 56.400 -0.103 0.000 0.945 229 E CB 0.446 30.068 29.700 -0.130 0.000 0.990 229 E HN 0.108 nan 8.360 nan 0.000 0.493 230 K N 0.109 120.428 120.400 -0.134 0.000 2.491 230 K HA 0.193 4.512 4.320 -0.001 0.000 0.211 230 K C 1.035 177.633 176.600 -0.004 0.000 1.210 230 K CA 0.646 56.855 56.287 -0.130 0.000 1.003 230 K CB 1.478 33.834 32.500 -0.240 0.000 1.009 230 K HN 0.178 nan 8.250 nan 0.000 0.577 231 G N 2.790 111.607 108.800 0.028 0.000 2.651 231 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.315 231 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.315 231 G C 0.820 175.861 174.900 0.235 0.000 1.258 231 G CA 0.805 45.972 45.100 0.112 0.000 1.002 231 G HN 0.318 nan 8.290 nan 0.000 0.551 232 R N 1.225 121.848 120.500 0.205 0.000 2.193 232 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 232 R C 1.601 178.074 176.300 0.288 0.000 1.110 232 R CA 1.468 57.711 56.100 0.238 0.000 0.988 232 R CB -0.148 30.224 30.300 0.121 0.000 0.871 232 R HN 0.565 nan 8.270 nan 0.000 0.458 233 E N -0.008 120.329 120.200 0.229 0.000 2.444 233 E HA 0.102 4.451 4.350 -0.001 0.000 0.191 233 E C 1.196 177.992 176.600 0.327 0.000 1.041 233 E CA 0.161 56.713 56.400 0.254 0.000 0.883 233 E CB 0.583 30.404 29.700 0.201 0.000 1.024 233 E HN 0.262 nan 8.360 nan 0.000 0.470 234 A N 1.047 124.011 122.820 0.241 0.000 2.015 234 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 234 A C 2.209 179.896 177.584 0.172 0.000 1.163 234 A CA 1.533 53.632 52.037 0.103 0.000 0.646 234 A CB -0.714 18.105 19.000 -0.300 0.000 0.806 234 A HN 0.198 nan 8.150 nan 0.000 0.448 235 T N 0.896 115.604 114.554 0.258 0.000 2.567 235 T HA -0.295 4.055 4.350 -0.001 0.000 0.261 235 T C 1.668 176.449 174.700 0.135 0.000 1.123 235 T CA 2.341 64.605 62.100 0.272 0.000 1.166 235 T CB -0.516 68.560 68.868 0.346 0.000 0.860 235 T HN 0.706 nan 8.240 nan 0.000 0.436 236 E N 0.781 121.018 120.200 0.062 0.000 2.110 236 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 236 E C 1.901 178.358 176.600 -0.238 0.000 0.988 236 E CA 1.054 57.368 56.400 -0.144 0.000 0.804 236 E CB -0.653 28.844 29.700 -0.338 0.000 0.745 236 E HN 0.621 nan 8.360 nan 0.000 0.458 237 F N 0.350 120.294 119.950 -0.011 0.000 2.259 237 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 237 F C 1.951 177.715 175.800 -0.060 0.000 1.088 237 F CA 0.610 58.588 58.000 -0.036 0.000 1.358 237 F CB -0.444 38.528 39.000 -0.047 0.000 1.040 237 F HN -0.056 nan 8.300 nan 0.000 0.505 238 L N 0.117 121.392 121.223 0.087 0.000 2.046 238 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 238 L C 2.373 179.240 176.870 -0.005 0.000 1.077 238 L CA 1.501 56.339 54.840 -0.003 0.000 0.747 238 L CB -0.704 41.308 42.059 -0.078 0.000 0.896 238 L HN 0.091 nan 8.230 nan 0.000 0.432 239 K N -0.186 120.231 120.400 0.030 0.000 2.032 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 239 K C 2.210 178.760 176.600 -0.083 0.000 1.048 239 K CA 1.070 57.384 56.287 0.046 0.000 0.927 239 K CB -0.152 32.429 32.500 0.134 0.000 0.712 239 K HN 0.119 nan 8.250 nan 0.000 0.441 240 K N 1.476 121.839 120.400 -0.062 0.000 2.001 240 K HA -0.186 4.133 4.320 -0.001 0.000 0.214 240 K C 2.102 178.649 176.600 -0.087 0.000 1.050 240 K CA 1.478 57.721 56.287 -0.074 0.000 0.934 240 K CB -0.337 32.127 32.500 -0.061 0.000 0.718 240 K HN -0.039 nan 8.250 nan 0.000 0.443 241 K N 1.243 121.610 120.400 -0.056 0.000 2.063 241 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 241 K C 1.965 178.495 176.600 -0.118 0.000 1.048 241 K CA 1.189 57.441 56.287 -0.059 0.000 0.928 241 K CB -0.516 31.969 32.500 -0.025 0.000 0.713 241 K HN -0.065 nan 8.250 nan 0.000 0.442 242 V N 1.325 121.131 119.914 -0.180 0.000 2.626 242 V HA -0.187 3.933 4.120 -0.001 0.000 0.252 242 V C 1.947 177.806 176.094 -0.391 0.000 1.067 242 V CA 1.969 64.102 62.300 -0.279 0.000 1.081 242 V CB -0.458 31.149 31.823 -0.361 0.000 0.686 242 V HN 0.402 nan 8.190 nan 0.000 0.468 243 E N 0.264 120.223 120.200 -0.402 0.000 2.107 243 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 243 E C 2.350 178.852 176.600 -0.163 0.000 0.982 243 E CA 1.118 57.327 56.400 -0.318 0.000 0.809 243 E CB -0.253 29.321 29.700 -0.210 0.000 0.756 243 E HN 0.609 nan 8.360 nan 0.000 0.459 244 A N 1.509 124.253 122.820 -0.126 0.000 1.873 244 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 244 A C 2.187 179.724 177.584 -0.077 0.000 1.186 244 A CA 0.963 52.951 52.037 -0.080 0.000 0.616 244 A CB -0.676 18.286 19.000 -0.063 0.000 0.823 244 A HN 0.131 nan 8.150 nan 0.000 0.442 245 L N -0.748 120.422 121.223 -0.088 0.000 2.265 245 L HA -0.092 4.247 4.340 -0.001 0.000 0.215 245 L C 1.899 178.732 176.870 -0.062 0.000 1.117 245 L CA 0.634 55.433 54.840 -0.068 0.000 0.782 245 L CB -0.352 41.669 42.059 -0.064 0.000 0.914 245 L HN 0.353 nan 8.230 nan 0.000 0.441 246 L N -0.685 120.487 121.223 -0.086 0.000 2.607 246 L HA 0.220 4.560 4.340 -0.001 0.000 0.228 246 L C 1.227 178.076 176.870 -0.035 0.000 1.123 246 L CA 0.245 55.050 54.840 -0.058 0.000 0.890 246 L CB -0.078 41.936 42.059 -0.075 0.000 1.103 246 L HN 0.401 nan 8.230 nan 0.000 0.468 247 G N 2.232 111.007 108.800 -0.042 0.000 2.272 247 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.280 247 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.280 247 G C 0.051 174.941 174.900 -0.017 0.000 1.067 247 G CA 0.805 45.890 45.100 -0.025 0.000 0.902 247 G HN 0.498 nan 8.290 nan 0.000 0.500 248 I N 0.000 120.555 120.570 -0.025 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 248 I CB 0.000 38.012 38.000 0.021 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494