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 2idz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 G N 0.676 109.498 108.800 0.037 0.000 3.338 3 G HA2 0.258 4.219 3.960 0.002 0.000 0.686 3 G HA3 0.258 4.219 3.960 0.002 0.000 0.686 3 G C 0.457 175.397 174.900 0.066 0.000 1.053 3 G CA -0.023 45.101 45.100 0.040 0.000 0.852 3 G HN 1.551 nan 8.290 nan 0.000 0.545 4 L N 2.138 123.401 121.223 0.068 0.000 2.079 4 L HA 0.193 4.534 4.340 0.002 0.000 0.210 4 L C 2.079 179.025 176.870 0.127 0.000 1.081 4 L CA 2.147 57.056 54.840 0.114 0.000 0.752 4 L CB -0.127 41.987 42.059 0.091 0.000 0.896 4 L HN 0.647 nan 8.230 nan 0.000 0.433 5 L N -0.653 120.618 121.223 0.080 0.000 3.110 5 L HA 0.222 4.563 4.340 0.002 0.000 0.266 5 L C -0.172 176.723 176.870 0.043 0.000 1.257 5 L CA -0.510 54.368 54.840 0.062 0.000 1.038 5 L CB -0.137 41.950 42.059 0.046 0.000 1.395 5 L HN 0.050 nan 8.230 nan 0.000 0.566 6 D N 1.509 121.938 120.400 0.049 0.000 2.479 6 D HA 0.181 4.822 4.640 0.002 0.000 0.257 6 D C 1.368 177.684 176.300 0.026 0.000 1.230 6 D CA 1.736 55.757 54.000 0.035 0.000 0.912 6 D CB 0.623 41.449 40.800 0.042 0.000 1.130 6 D HN 0.440 nan 8.370 nan 0.000 0.515 7 G N 3.485 112.294 108.800 0.016 0.000 2.175 7 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 7 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 7 G C 0.309 175.214 174.900 0.007 0.000 0.982 7 G CA 0.173 45.279 45.100 0.010 0.000 0.641 7 G HN 0.572 nan 8.290 nan 0.000 0.527 8 K N 0.781 121.187 120.400 0.010 0.000 2.249 8 K HA 0.452 4.773 4.320 0.002 0.000 0.280 8 K C 0.403 177.004 176.600 0.002 0.000 1.033 8 K CA -0.383 55.908 56.287 0.007 0.000 0.946 8 K CB 0.831 33.338 32.500 0.012 0.000 1.005 8 K HN 0.227 nan 8.250 nan 0.000 0.469 9 R N 3.048 123.547 120.500 -0.002 0.000 2.229 9 R HA 0.415 4.756 4.340 0.002 0.000 0.328 9 R C -0.280 176.016 176.300 -0.007 0.000 1.009 9 R CA -0.340 55.757 56.100 -0.006 0.000 0.864 9 R CB 0.503 30.798 30.300 -0.008 0.000 1.085 9 R HN 0.478 nan 8.270 nan 0.000 0.453 10 I N 4.076 124.641 120.570 -0.009 0.000 2.499 10 I HA 0.190 4.361 4.170 0.002 0.000 0.288 10 I C -0.783 175.327 176.117 -0.011 0.000 1.048 10 I CA -1.111 60.185 61.300 -0.007 0.000 1.062 10 I CB 2.045 40.045 38.000 0.000 0.000 1.238 10 I HN 0.267 nan 8.210 nan 0.000 0.426 11 L N 8.437 129.654 121.223 -0.010 0.000 2.292 11 L HA 0.584 4.925 4.340 0.002 0.000 0.284 11 L C -0.822 176.048 176.870 -0.001 0.000 1.065 11 L CA -0.236 54.597 54.840 -0.011 0.000 0.806 11 L CB 1.431 43.481 42.059 -0.015 0.000 1.175 11 L HN 0.332 nan 8.230 nan 0.000 0.431 12 V N 5.154 125.065 119.914 -0.005 0.000 2.409 12 V HA 0.442 4.563 4.120 0.002 0.000 0.290 12 V C 0.285 176.381 176.094 0.003 0.000 1.017 12 V CA -0.503 61.799 62.300 0.004 0.000 0.841 12 V CB 1.610 33.426 31.823 -0.011 0.000 1.003 12 V HN 0.970 nan 8.190 nan 0.000 0.426 13 S N 2.839 118.543 115.700 0.007 0.000 2.693 13 S HA 0.795 5.266 4.470 0.002 0.000 0.276 13 S C 1.019 175.621 174.600 0.002 0.000 1.192 13 S CA 0.219 58.414 58.200 -0.008 0.000 0.994 13 S CB 1.591 64.759 63.200 -0.052 0.000 1.012 13 S HN 2.207 nan 8.310 nan 0.000 0.550 14 G N -0.151 108.655 108.800 0.009 0.000 2.157 14 G HA2 -0.199 3.762 3.960 0.002 0.000 0.239 14 G HA3 -0.199 3.762 3.960 0.002 0.000 0.239 14 G C -0.092 174.854 174.900 0.078 0.000 0.982 14 G CA -0.071 45.047 45.100 0.030 0.000 0.650 14 G HN 0.785 nan 8.290 nan 0.000 0.527 15 I N 0.481 121.101 120.570 0.083 0.000 2.452 15 I HA 0.377 4.548 4.170 0.002 0.000 0.287 15 I C 1.335 177.516 176.117 0.107 0.000 1.079 15 I CA -0.189 61.183 61.300 0.120 0.000 1.387 15 I CB 1.081 39.163 38.000 0.136 0.000 1.404 15 I HN 0.116 nan 8.210 nan 0.000 0.522 16 I N 4.406 125.039 120.570 0.105 0.000 4.706 16 I HA 0.080 4.251 4.170 0.002 0.000 0.321 16 I C 0.693 176.837 176.117 0.046 0.000 1.249 16 I CA 0.698 62.044 61.300 0.077 0.000 1.321 16 I CB 0.722 38.775 38.000 0.089 0.000 1.342 16 I HN 0.686 nan 8.210 nan 0.000 0.463 17 T N -2.604 111.972 114.554 0.038 0.000 2.838 17 T HA 0.331 4.682 4.350 0.002 0.000 0.292 17 T C 0.249 174.877 174.700 -0.119 0.000 1.113 17 T CA 0.081 62.164 62.100 -0.029 0.000 1.008 17 T CB 1.249 70.103 68.868 -0.023 0.000 1.259 17 T HN 0.110 nan 8.240 nan 0.000 0.520 18 D N 0.056 120.272 120.400 -0.306 0.000 2.363 18 D HA -0.013 4.628 4.640 0.002 0.000 0.226 18 D C 1.682 177.710 176.300 -0.453 0.000 1.020 18 D CA 0.809 54.336 54.000 -0.788 0.000 0.892 18 D CB -0.315 39.968 40.800 -0.862 0.000 0.900 18 D HN 0.529 nan 8.370 nan 0.000 0.531 19 S N -1.329 114.303 115.700 -0.113 0.000 2.556 19 S HA 0.139 4.610 4.470 0.002 0.000 0.216 19 S C 0.733 175.438 174.600 0.176 0.000 0.970 19 S CA -0.637 57.617 58.200 0.091 0.000 0.912 19 S CB -0.321 62.904 63.200 0.042 0.000 0.790 19 S HN 0.012 nan 8.310 nan 0.000 0.504 20 S N 1.980 117.768 115.700 0.147 0.000 2.558 20 S HA 0.179 4.650 4.470 0.002 0.000 0.293 20 S C 1.348 176.127 174.600 0.298 0.000 1.292 20 S CA -0.195 58.121 58.200 0.193 0.000 1.063 20 S CB 0.057 63.363 63.200 0.176 0.000 0.831 20 S HN 0.450 nan 8.310 nan 0.000 0.499 21 I N 2.568 123.279 120.570 0.235 0.000 2.194 21 I HA -0.307 3.864 4.170 0.002 0.000 0.246 21 I C 2.482 178.740 176.117 0.236 0.000 1.093 21 I CA 1.627 63.072 61.300 0.241 0.000 1.355 21 I CB -0.499 37.598 38.000 0.161 0.000 1.046 21 I HN 0.795 nan 8.210 nan 0.000 0.413 22 A N 0.308 123.236 122.820 0.180 0.000 1.972 22 A HA -0.249 4.072 4.320 0.002 0.000 0.219 22 A C 2.208 179.849 177.584 0.094 0.000 1.169 22 A CA 1.331 53.440 52.037 0.121 0.000 0.635 22 A CB -0.912 18.144 19.000 0.093 0.000 0.810 22 A HN 0.468 nan 8.150 nan 0.000 0.446 23 F N 0.477 120.428 119.950 0.002 0.000 2.102 23 F HA -0.214 4.314 4.527 0.002 0.000 0.298 23 F C 2.515 178.195 175.800 -0.199 0.000 1.105 23 F CA 2.199 60.129 58.000 -0.117 0.000 1.239 23 F CB -0.297 38.590 39.000 -0.188 0.000 0.991 23 F HN 0.394 nan 8.300 nan 0.000 0.474 24 H N -0.016 119.192 119.070 0.230 0.000 2.389 24 H HA -0.093 4.464 4.556 0.002 0.000 0.299 24 H C 2.508 177.846 175.328 0.018 0.000 1.081 24 H CA 1.958 58.082 56.048 0.126 0.000 1.345 24 H CB -0.554 29.294 29.762 0.143 0.000 1.393 24 H HN 0.333 nan 8.280 nan 0.000 0.520 25 I N 0.981 121.622 120.570 0.117 0.000 2.127 25 I HA -0.282 3.889 4.170 0.002 0.000 0.241 25 I C 2.905 179.006 176.117 -0.027 0.000 1.075 25 I CA 1.158 62.491 61.300 0.055 0.000 1.334 25 I CB -0.356 37.682 38.000 0.064 0.000 1.040 25 I HN 0.162 nan 8.210 nan 0.000 0.405 26 A N 0.708 123.463 122.820 -0.108 0.000 1.883 26 A HA -0.275 4.046 4.320 0.002 0.000 0.217 26 A C 2.459 179.912 177.584 -0.218 0.000 1.186 26 A CA 2.082 54.011 52.037 -0.181 0.000 0.624 26 A CB -0.737 18.100 19.000 -0.271 0.000 0.822 26 A HN 0.404 nan 8.150 nan 0.000 0.444 27 R N -0.387 119.922 120.500 -0.318 0.000 2.073 27 R HA -0.104 4.237 4.340 0.002 0.000 0.234 27 R C 1.921 178.163 176.300 -0.095 0.000 1.134 27 R CA 1.958 57.908 56.100 -0.250 0.000 0.952 27 R CB -0.475 29.666 30.300 -0.264 0.000 0.850 27 R HN 0.291 nan 8.270 nan 0.000 0.433 28 V N 1.292 121.183 119.914 -0.039 0.000 2.358 28 V HA -0.198 3.923 4.120 0.002 0.000 0.246 28 V C 2.570 178.661 176.094 -0.006 0.000 1.047 28 V CA 1.817 64.118 62.300 0.003 0.000 1.035 28 V CB -0.771 31.076 31.823 0.039 0.000 0.658 28 V HN 0.564 nan 8.190 nan 0.000 0.452 29 A N -0.633 122.177 122.820 -0.017 0.000 1.883 29 A HA -0.305 4.016 4.320 0.002 0.000 0.217 29 A C 2.195 179.768 177.584 -0.019 0.000 1.186 29 A CA 2.078 54.109 52.037 -0.010 0.000 0.624 29 A CB -0.520 18.470 19.000 -0.017 0.000 0.822 29 A HN 0.617 nan 8.150 nan 0.000 0.444 30 Q N -0.694 119.079 119.800 -0.045 0.000 2.124 30 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 30 Q C 1.911 177.896 176.000 -0.025 0.000 0.977 30 Q CA 1.535 57.313 55.803 -0.042 0.000 0.850 30 Q CB -0.199 28.497 28.738 -0.069 0.000 0.901 30 Q HN 0.773 nan 8.270 nan 0.000 0.429 31 E N 0.238 120.425 120.200 -0.022 0.000 2.204 31 E HA -0.165 4.186 4.350 0.002 0.000 0.195 31 E C 1.430 178.031 176.600 0.002 0.000 0.990 31 E CA 0.641 57.037 56.400 -0.007 0.000 0.821 31 E CB 0.190 29.889 29.700 -0.001 0.000 0.750 31 E HN 0.226 nan 8.360 nan 0.000 0.477 32 Q N -0.915 118.889 119.800 0.006 0.000 2.247 32 Q HA 0.133 4.474 4.340 0.002 0.000 0.204 32 Q C 0.889 176.900 176.000 0.020 0.000 0.872 32 Q CA 0.562 56.376 55.803 0.018 0.000 0.951 32 Q CB 1.474 30.229 28.738 0.028 0.000 1.099 32 Q HN 0.389 nan 8.270 nan 0.000 0.501 33 G N 0.288 109.093 108.800 0.009 0.000 2.159 33 G HA2 -0.238 3.723 3.960 0.002 0.000 0.227 33 G HA3 -0.238 3.723 3.960 0.002 0.000 0.227 33 G C 0.330 175.234 174.900 0.007 0.000 0.986 33 G CA 0.003 45.109 45.100 0.009 0.000 0.651 33 G HN 0.538 nan 8.290 nan 0.000 0.523 34 A N 0.017 122.839 122.820 0.004 0.000 2.425 34 A HA 0.634 4.955 4.320 0.002 0.000 0.249 34 A C 0.560 178.138 177.584 -0.011 0.000 1.084 34 A CA 0.703 52.740 52.037 -0.000 0.000 0.781 34 A CB 0.530 19.531 19.000 0.000 0.000 1.019 34 A HN 0.754 nan 8.150 nan 0.000 0.490 35 Q N 1.647 121.442 119.800 -0.010 0.000 2.278 35 Q HA 0.497 4.838 4.340 0.002 0.000 0.257 35 Q C -1.675 174.314 176.000 -0.019 0.000 0.928 35 Q CA -0.580 55.214 55.803 -0.015 0.000 0.932 35 Q CB 0.663 29.395 28.738 -0.010 0.000 1.221 35 Q HN 0.574 nan 8.270 nan 0.000 0.434 36 L N 3.999 125.206 121.223 -0.027 0.000 2.331 36 L HA 0.529 4.870 4.340 0.002 0.000 0.275 36 L C -0.702 176.152 176.870 -0.028 0.000 1.022 36 L CA -0.633 54.189 54.840 -0.031 0.000 0.812 36 L CB 2.070 44.101 42.059 -0.047 0.000 1.257 36 L HN 0.474 nan 8.230 nan 0.000 0.435 37 V N 4.052 123.951 119.914 -0.025 0.000 2.555 37 V HA 0.554 4.675 4.120 0.002 0.000 0.302 37 V C -0.191 175.889 176.094 -0.023 0.000 1.038 37 V CA -0.713 61.573 62.300 -0.023 0.000 0.887 37 V CB 1.950 33.761 31.823 -0.020 0.000 0.991 37 V HN 0.488 nan 8.190 nan 0.000 0.434 38 L N 3.682 124.892 121.223 -0.022 0.000 2.334 38 L HA 0.817 5.158 4.340 0.002 0.000 0.273 38 L C 0.203 177.067 176.870 -0.010 0.000 1.013 38 L CA -0.458 54.372 54.840 -0.017 0.000 0.816 38 L CB 2.329 44.378 42.059 -0.018 0.000 1.278 38 L HN 0.794 nan 8.230 nan 0.000 0.431 39 T N -1.337 113.216 114.554 -0.001 0.000 2.887 39 T HA 0.835 5.186 4.350 0.002 0.000 0.288 39 T C -0.255 174.462 174.700 0.027 0.000 1.021 39 T CA -0.708 61.396 62.100 0.006 0.000 1.000 39 T CB 2.064 70.936 68.868 0.005 0.000 1.034 39 T HN 0.781 nan 8.240 nan 0.000 0.467 40 G N 0.975 109.800 108.800 0.041 0.000 2.612 40 G HA2 0.605 4.566 3.960 0.002 0.000 0.298 40 G HA3 0.605 4.566 3.960 0.002 0.000 0.298 40 G C -1.957 173.027 174.900 0.140 0.000 1.336 40 G CA -0.861 44.283 45.100 0.073 0.000 0.953 40 G HN 0.747 nan 8.290 nan 0.000 0.482 41 F N 1.717 121.659 119.950 -0.013 0.000 2.411 41 F HA 0.520 5.047 4.527 0.001 0.000 0.352 41 F C 0.816 176.607 175.800 -0.015 0.000 1.123 41 F CA -0.548 57.445 58.000 -0.011 0.000 1.044 41 F CB 1.682 40.663 39.000 -0.033 0.000 1.135 41 F HN 0.756 nan 8.300 nan 0.000 0.461 42 D N 2.911 123.012 120.400 -0.499 0.000 3.587 42 D HA -0.290 4.351 4.640 0.002 0.000 0.199 42 D C 0.341 176.437 176.300 -0.340 0.000 1.393 42 D CA 1.897 55.486 54.000 -0.685 0.000 2.278 42 D CB -0.670 39.276 40.800 -1.422 0.000 1.271 42 D HN 0.736 nan 8.370 nan 0.000 0.427 43 R N 0.403 120.742 120.500 -0.268 0.000 3.785 43 R HA 0.405 4.746 4.340 0.002 0.000 0.255 43 R C 0.761 177.007 176.300 -0.089 0.000 1.485 43 R CA -0.309 55.701 56.100 -0.151 0.000 1.555 43 R CB 0.039 30.264 30.300 -0.125 0.000 1.362 43 R HN 0.216 nan 8.270 nan 0.000 0.702 44 L N 0.221 121.396 121.223 -0.080 0.000 2.217 44 L HA -0.025 4.316 4.340 0.002 0.000 0.211 44 L C 2.297 179.147 176.870 -0.033 0.000 1.107 44 L CA 1.406 56.218 54.840 -0.048 0.000 0.783 44 L CB -0.166 41.864 42.059 -0.048 0.000 0.919 44 L HN 0.312 nan 8.230 nan 0.000 0.442 45 R N -0.618 119.859 120.500 -0.037 0.000 2.070 45 R HA -0.173 4.168 4.340 0.002 0.000 0.233 45 R C 2.217 178.505 176.300 -0.020 0.000 1.137 45 R CA 1.556 57.639 56.100 -0.027 0.000 0.945 45 R CB -0.726 29.556 30.300 -0.029 0.000 0.845 45 R HN 0.186 nan 8.270 nan 0.000 0.430 46 L N 1.352 122.559 121.223 -0.026 0.000 2.021 46 L HA -0.207 4.134 4.340 0.002 0.000 0.215 46 L C 1.959 178.826 176.870 -0.004 0.000 1.074 46 L CA 1.832 56.661 54.840 -0.019 0.000 0.760 46 L CB -0.358 41.685 42.059 -0.027 0.000 0.889 46 L HN 0.165 nan 8.230 nan 0.000 0.433 47 I N -1.056 119.513 120.570 -0.002 0.000 2.315 47 I HA -0.245 3.926 4.170 0.002 0.000 0.248 47 I C 2.539 178.674 176.117 0.030 0.000 1.117 47 I CA 1.148 62.461 61.300 0.022 0.000 1.404 47 I CB -0.355 37.659 38.000 0.023 0.000 1.071 47 I HN 0.394 nan 8.210 nan 0.000 0.419 48 Q N 1.286 121.094 119.800 0.012 0.000 2.061 48 Q HA -0.238 4.103 4.340 0.002 0.000 0.204 48 Q C 2.325 178.339 176.000 0.023 0.000 0.984 48 Q CA 1.730 57.541 55.803 0.013 0.000 0.846 48 Q CB -0.341 28.397 28.738 -0.000 0.000 0.902 48 Q HN 0.219 nan 8.270 nan 0.000 0.421 49 R N -0.060 120.449 120.500 0.015 0.000 2.073 49 R HA -0.126 4.215 4.340 0.002 0.000 0.234 49 R C 1.916 178.236 176.300 0.033 0.000 1.134 49 R CA 1.494 57.603 56.100 0.016 0.000 0.952 49 R CB -0.457 29.844 30.300 0.002 0.000 0.850 49 R HN 0.353 nan 8.270 nan 0.000 0.433 50 I N 1.231 121.825 120.570 0.040 0.000 2.127 50 I HA -0.254 3.917 4.170 0.002 0.000 0.241 50 I C 2.463 178.702 176.117 0.203 0.000 1.075 50 I CA 2.231 63.573 61.300 0.070 0.000 1.334 50 I CB -1.832 36.206 38.000 0.062 0.000 1.040 50 I HN 0.309 nan 8.210 nan 0.000 0.405 51 T N -2.429 112.227 114.554 0.170 0.000 3.085 51 T HA -0.069 4.282 4.350 0.002 0.000 0.263 51 T C 1.380 176.136 174.700 0.093 0.000 1.127 51 T CA 0.616 62.811 62.100 0.159 0.000 1.103 51 T CB -0.332 68.572 68.868 0.061 0.000 0.921 51 T HN 0.175 nan 8.240 nan 0.000 0.510 52 D N 1.398 121.845 120.400 0.078 0.000 2.265 52 D HA -0.043 4.598 4.640 0.002 0.000 0.208 52 D C 2.054 178.392 176.300 0.064 0.000 0.977 52 D CA 0.696 54.726 54.000 0.049 0.000 0.871 52 D CB -0.143 40.678 40.800 0.034 0.000 0.925 52 D HN 0.235 nan 8.370 nan 0.000 0.485 53 R N -0.132 120.443 120.500 0.126 0.000 2.275 53 R HA 0.092 4.433 4.340 0.002 0.000 0.199 53 R C 0.135 176.529 176.300 0.158 0.000 0.989 53 R CA -0.222 55.973 56.100 0.158 0.000 1.016 53 R CB -0.449 29.976 30.300 0.208 0.000 0.918 53 R HN 0.061 nan 8.270 nan 0.000 0.473 54 L N 2.015 123.271 121.223 0.055 0.000 2.514 54 L HA 0.049 4.390 4.340 0.002 0.000 0.280 54 L C -1.189 175.649 176.870 -0.054 0.000 1.223 54 L CA -1.143 53.627 54.840 -0.117 0.000 0.864 54 L CB 0.367 42.300 42.059 -0.209 0.000 1.118 54 L HN 0.067 nan 8.230 nan 0.000 0.494 55 P HA -0.049 nan 4.420 nan 0.000 0.223 55 P C -0.287 176.996 177.300 -0.028 0.000 1.144 55 P CA 0.937 64.019 63.100 -0.030 0.000 0.783 55 P CB 0.322 32.004 31.700 -0.029 0.000 0.771 56 A N -0.534 122.260 122.820 -0.043 0.000 2.498 56 A HA 0.576 4.897 4.320 0.002 0.000 0.298 56 A C -0.731 176.832 177.584 -0.036 0.000 1.075 56 A CA -0.851 51.166 52.037 -0.033 0.000 0.714 56 A CB 1.308 20.289 19.000 -0.033 0.000 1.299 56 A HN -0.099 nan 8.150 nan 0.000 0.407 57 K N 0.414 120.799 120.400 -0.025 0.000 2.355 57 K HA 0.662 4.984 4.320 0.002 0.000 0.270 57 K C -0.231 176.352 176.600 -0.029 0.000 1.003 57 K CA 0.568 56.842 56.287 -0.023 0.000 0.957 57 K CB 0.631 33.123 32.500 -0.014 0.000 0.939 57 K HN 1.343 nan 8.250 nan 0.000 0.482 58 A N 2.348 125.151 122.820 -0.029 0.000 2.459 58 A HA 0.503 4.824 4.320 0.002 0.000 0.296 58 A C -2.730 174.839 177.584 -0.024 0.000 1.039 58 A CA -1.680 50.339 52.037 -0.030 0.000 0.698 58 A CB 0.877 19.851 19.000 -0.044 0.000 1.261 58 A HN 0.645 nan 8.150 nan 0.000 0.405 59 P HA 0.274 nan 4.420 nan 0.000 0.265 59 P C -0.741 176.546 177.300 -0.021 0.000 1.193 59 P CA 0.042 63.130 63.100 -0.020 0.000 0.765 59 P CB 0.562 32.250 31.700 -0.020 0.000 0.823 60 L N 4.768 125.979 121.223 -0.020 0.000 2.287 60 L HA 0.419 4.760 4.340 0.002 0.000 0.287 60 L C -1.203 175.651 176.870 -0.028 0.000 1.022 60 L CA -0.522 54.307 54.840 -0.019 0.000 0.814 60 L CB 0.683 42.734 42.059 -0.013 0.000 1.217 60 L HN 0.081 nan 8.230 nan 0.000 0.420 61 L N 4.060 125.264 121.223 -0.031 0.000 2.334 61 L HA 0.501 4.842 4.340 0.002 0.000 0.276 61 L C 0.113 176.949 176.870 -0.056 0.000 1.014 61 L CA -0.265 54.546 54.840 -0.048 0.000 0.815 61 L CB 1.585 43.618 42.059 -0.045 0.000 1.268 61 L HN 0.609 nan 8.230 nan 0.000 0.428 62 E N 2.275 122.411 120.200 -0.106 0.000 2.290 62 E HA 0.390 4.741 4.350 0.002 0.000 0.277 62 E C -1.414 175.097 176.600 -0.148 0.000 1.035 62 E CA -0.419 55.902 56.400 -0.132 0.000 0.873 62 E CB 0.791 30.357 29.700 -0.223 0.000 1.029 62 E HN 0.433 nan 8.360 nan 0.000 0.419 63 L N 5.477 126.722 121.223 0.036 0.000 2.504 63 L HA 0.311 4.652 4.340 0.002 0.000 0.265 63 L C -1.607 175.451 176.870 0.312 0.000 0.975 63 L CA -0.571 54.364 54.840 0.159 0.000 0.864 63 L CB 1.729 43.833 42.059 0.074 0.000 1.212 63 L HN 0.428 nan 8.230 nan 0.000 0.416 64 D N 3.757 124.500 120.400 0.571 0.000 2.359 64 D HA 0.148 4.789 4.640 0.002 0.000 0.230 64 D C 0.841 177.134 176.300 -0.011 0.000 1.118 64 D CA -0.106 54.039 54.000 0.242 0.000 0.844 64 D CB 1.787 42.752 40.800 0.275 0.000 1.059 64 D HN 0.358 nan 8.370 nan 0.000 0.493 65 V N 4.016 123.839 119.914 -0.153 0.000 2.913 65 V HA -0.171 3.950 4.120 0.002 0.000 0.260 65 V C 1.891 177.881 176.094 -0.175 0.000 1.098 65 V CA 1.625 63.859 62.300 -0.109 0.000 1.121 65 V CB -0.311 31.447 31.823 -0.110 0.000 0.714 65 V HN 0.635 nan 8.190 nan 0.000 0.487 66 Q N -0.855 118.736 119.800 -0.348 0.000 2.403 66 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 66 Q C 1.725 177.633 176.000 -0.152 0.000 0.932 66 Q CA 0.534 56.084 55.803 -0.421 0.000 0.945 66 Q CB -0.026 28.412 28.738 -0.500 0.000 1.045 66 Q HN 0.762 nan 8.270 nan 0.000 0.511 67 N N 0.774 119.379 118.700 -0.158 0.000 2.081 67 N HA -0.211 4.530 4.740 0.002 0.000 0.191 67 N C 0.735 176.194 175.510 -0.085 0.000 1.053 67 N CA 1.865 54.788 53.050 -0.212 0.000 0.846 67 N CB 0.341 38.479 38.487 -0.582 0.000 1.032 67 N HN 0.038 nan 8.380 nan 0.000 0.431 68 E N -1.905 118.282 120.200 -0.022 0.000 3.719 68 E HA -0.179 4.172 4.350 0.002 0.000 0.136 68 E C 0.880 177.507 176.600 0.045 0.000 0.775 68 E CA 1.149 57.571 56.400 0.036 0.000 2.927 68 E CB -1.743 27.976 29.700 0.032 0.000 1.333 68 E HN 0.316 nan 8.360 nan 0.000 0.715 69 E N 0.427 120.644 120.200 0.029 0.000 2.072 69 E HA -0.133 4.218 4.350 0.002 0.000 0.191 69 E C 1.754 178.450 176.600 0.159 0.000 0.985 69 E CA 1.713 58.158 56.400 0.075 0.000 0.801 69 E CB -0.264 29.477 29.700 0.068 0.000 0.750 69 E HN 0.673 nan 8.360 nan 0.000 0.452 70 H N -0.319 118.767 119.070 0.027 0.000 2.319 70 H HA -0.151 4.406 4.556 0.002 0.000 0.299 70 H C 2.149 177.489 175.328 0.020 0.000 1.092 70 H CA 0.913 56.975 56.048 0.024 0.000 1.302 70 H CB 0.243 30.024 29.762 0.031 0.000 1.373 70 H HN 0.113 nan 8.280 nan 0.000 0.497 71 L N 0.784 122.103 121.223 0.160 0.000 2.012 71 L HA -0.151 4.190 4.340 0.002 0.000 0.210 71 L C 2.764 179.671 176.870 0.062 0.000 1.073 71 L CA 1.747 56.641 54.840 0.090 0.000 0.748 71 L CB -1.352 40.757 42.059 0.082 0.000 0.891 71 L HN 0.260 nan 8.230 nan 0.000 0.431 72 A N -1.003 121.856 122.820 0.065 0.000 1.972 72 A HA -0.173 4.148 4.320 0.002 0.000 0.219 72 A C 2.390 179.997 177.584 0.040 0.000 1.169 72 A CA 1.957 54.023 52.037 0.047 0.000 0.635 72 A CB -0.584 18.444 19.000 0.047 0.000 0.810 72 A HN 0.573 nan 8.150 nan 0.000 0.446 73 S N -1.549 114.181 115.700 0.050 0.000 2.503 73 S HA 0.259 4.730 4.470 0.002 0.000 0.217 73 S C 0.536 175.146 174.600 0.016 0.000 0.999 73 S CA -0.204 58.015 58.200 0.032 0.000 0.914 73 S CB -0.531 62.690 63.200 0.036 0.000 0.782 73 S HN 0.292 nan 8.310 nan 0.000 0.520 74 L N 1.776 123.012 121.223 0.022 0.000 2.467 74 L HA 0.561 4.902 4.340 0.002 0.000 0.270 74 L C 0.951 177.819 176.870 -0.003 0.000 1.205 74 L CA 1.163 56.006 54.840 0.005 0.000 0.828 74 L CB 0.634 42.700 42.059 0.011 0.000 1.101 74 L HN 0.477 nan 8.230 nan 0.000 0.479 75 A N 2.833 125.645 122.820 -0.013 0.000 1.293 75 A HA -0.198 4.123 4.320 0.002 0.000 0.211 75 A C 1.649 179.228 177.584 -0.009 0.000 0.528 75 A CA 1.072 53.100 52.037 -0.015 0.000 1.104 75 A CB -2.463 16.529 19.000 -0.013 0.000 1.467 75 A HN 1.217 nan 8.150 nan 0.000 0.722 76 G N -0.725 108.073 108.800 -0.004 0.000 2.433 76 G HA2 -0.145 3.817 3.960 0.002 0.000 0.216 76 G HA3 -0.145 3.817 3.960 0.002 0.000 0.216 76 G C 1.405 176.300 174.900 -0.007 0.000 1.186 76 G CA 1.504 46.602 45.100 -0.003 0.000 0.779 76 G HN 0.811 nan 8.290 nan 0.000 0.543 77 R N -0.189 120.304 120.500 -0.011 0.000 2.105 77 R HA -0.048 4.293 4.340 0.002 0.000 0.239 77 R C 2.697 178.986 176.300 -0.019 0.000 1.135 77 R CA 1.363 57.453 56.100 -0.018 0.000 0.967 77 R CB -0.702 29.581 30.300 -0.028 0.000 0.861 77 R HN 0.365 nan 8.270 nan 0.000 0.442 78 V N 1.051 120.955 119.914 -0.018 0.000 2.379 78 V HA -0.201 3.920 4.120 0.002 0.000 0.245 78 V C 2.425 178.510 176.094 -0.015 0.000 1.044 78 V CA 2.525 64.814 62.300 -0.018 0.000 1.036 78 V CB -0.473 31.338 31.823 -0.020 0.000 0.664 78 V HN 0.538 nan 8.190 nan 0.000 0.453 79 T N -1.884 112.663 114.554 -0.012 0.000 2.788 79 T HA -0.263 4.089 4.350 0.002 0.000 0.268 79 T C 1.877 176.572 174.700 -0.008 0.000 1.044 79 T CA 1.952 64.047 62.100 -0.009 0.000 1.139 79 T CB -0.648 68.217 68.868 -0.005 0.000 0.867 79 T HN 0.759 nan 8.240 nan 0.000 0.454 80 E N 1.338 121.533 120.200 -0.009 0.000 2.038 80 E HA -0.150 4.201 4.350 0.002 0.000 0.195 80 E C 2.495 179.089 176.600 -0.011 0.000 1.000 80 E CA 1.257 57.652 56.400 -0.009 0.000 0.803 80 E CB -0.591 29.103 29.700 -0.010 0.000 0.750 80 E HN 0.675 nan 8.360 nan 0.000 0.448 81 A N 1.369 124.181 122.820 -0.013 0.000 1.933 81 A HA -0.155 4.166 4.320 0.002 0.000 0.218 81 A C 2.217 179.793 177.584 -0.012 0.000 1.175 81 A CA 1.671 53.700 52.037 -0.014 0.000 0.628 81 A CB -0.757 18.233 19.000 -0.017 0.000 0.814 81 A HN 0.580 nan 8.150 nan 0.000 0.444 82 I N -4.578 115.986 120.570 -0.011 0.000 3.860 82 I HA 0.491 4.662 4.170 0.002 0.000 0.319 82 I C 0.801 176.914 176.117 -0.007 0.000 1.279 82 I CA 0.383 61.677 61.300 -0.010 0.000 1.220 82 I CB -0.302 37.691 38.000 -0.010 0.000 1.027 82 I HN 0.432 nan 8.210 nan 0.000 0.428 83 G N 2.003 110.799 108.800 -0.007 0.000 3.055 83 G HA2 0.119 4.080 3.960 0.002 0.000 0.686 83 G HA3 0.119 4.080 3.960 0.002 0.000 0.686 83 G C -0.078 174.820 174.900 -0.003 0.000 1.087 83 G CA -0.558 44.539 45.100 -0.005 0.000 0.779 83 G HN 0.837 nan 8.290 nan 0.000 0.599 84 A N 0.942 123.760 122.820 -0.002 0.000 2.587 84 A HA 0.597 4.918 4.320 0.002 0.000 0.235 84 A C 2.218 179.802 177.584 0.000 0.000 1.044 84 A CA 2.538 54.575 52.037 -0.001 0.000 0.754 84 A CB -0.065 18.935 19.000 -0.000 0.000 0.968 84 A HN 3.013 nan 8.150 nan 0.000 0.509 85 G N 1.943 110.744 108.800 0.002 0.000 2.205 85 G HA2 -0.282 3.679 3.960 0.002 0.000 0.261 85 G HA3 -0.282 3.679 3.960 0.002 0.000 0.261 85 G C 0.094 174.995 174.900 0.002 0.000 0.980 85 G CA 0.599 45.701 45.100 0.003 0.000 0.632 85 G HN 1.028 nan 8.290 nan 0.000 0.533 86 N N 0.245 118.945 118.700 0.000 0.000 2.443 86 N HA 0.611 5.352 4.740 0.002 0.000 0.295 86 N C -0.172 175.337 175.510 -0.001 0.000 1.076 86 N CA -0.433 52.617 53.050 -0.001 0.000 0.919 86 N CB 1.167 39.653 38.487 -0.003 0.000 1.176 86 N HN 0.203 nan 8.380 nan 0.000 0.487 87 K N 1.067 121.467 120.400 -0.001 0.000 2.350 87 K HA 0.467 4.788 4.320 0.002 0.000 0.241 87 K C -0.756 175.839 176.600 -0.008 0.000 0.994 87 K CA -0.811 55.474 56.287 -0.003 0.000 0.839 87 K CB 1.820 34.323 32.500 0.004 0.000 1.244 87 K HN 0.233 nan 8.250 nan 0.000 0.443 88 L N 1.802 123.016 121.223 -0.015 0.000 2.456 88 L HA 0.014 4.355 4.340 0.002 0.000 0.272 88 L C 0.687 177.548 176.870 -0.015 0.000 1.189 88 L CA 0.252 55.081 54.840 -0.019 0.000 0.846 88 L CB 0.335 42.376 42.059 -0.030 0.000 1.111 88 L HN 0.672 nan 8.230 nan 0.000 0.475 89 D N 1.404 121.798 120.400 -0.011 0.000 2.392 89 D HA 0.157 4.798 4.640 0.002 0.000 0.206 89 D C 0.640 176.936 176.300 -0.007 0.000 1.046 89 D CA 0.416 54.412 54.000 -0.007 0.000 0.865 89 D CB 1.145 41.943 40.800 -0.003 0.000 0.969 89 D HN 0.662 nan 8.370 nan 0.000 0.509 90 G N 0.214 109.009 108.800 -0.008 0.000 2.746 90 G HA2 0.498 4.459 3.960 0.002 0.000 0.297 90 G HA3 0.498 4.459 3.960 0.002 0.000 0.297 90 G C -1.448 173.448 174.900 -0.006 0.000 1.426 90 G CA -0.326 44.774 45.100 -0.001 0.000 0.989 90 G HN -0.073 nan 8.290 nan 0.000 0.520 91 V N 1.236 121.150 119.914 -0.000 0.000 2.623 91 V HA 0.559 4.680 4.120 0.002 0.000 0.304 91 V C -0.521 175.601 176.094 0.047 0.000 1.054 91 V CA -0.732 61.569 62.300 0.002 0.000 0.882 91 V CB 1.940 33.740 31.823 -0.038 0.000 1.002 91 V HN 0.645 nan 8.190 nan 0.000 0.424 92 V N 4.257 124.208 119.914 0.061 0.000 2.378 92 V HA 0.388 4.509 4.120 0.002 0.000 0.288 92 V C -0.223 175.960 176.094 0.149 0.000 1.016 92 V CA -0.608 61.757 62.300 0.108 0.000 0.840 92 V CB 1.352 33.222 31.823 0.078 0.000 0.994 92 V HN 0.887 nan 8.190 nan 0.000 0.431 93 H N 3.837 122.979 119.070 0.121 0.000 2.652 93 H HA 0.409 4.966 4.556 0.002 0.000 0.298 93 H C -0.316 175.086 175.328 0.124 0.000 1.076 93 H CA 0.101 56.236 56.048 0.144 0.000 1.360 93 H CB 1.621 31.561 29.762 0.298 0.000 1.421 93 H HN 0.608 nan 8.280 nan 0.000 0.464 94 S N 7.011 122.718 115.700 0.010 0.000 2.399 94 S HA 0.360 4.831 4.470 0.002 0.000 0.198 94 S C -0.730 173.846 174.600 -0.040 0.000 1.294 94 S CA -0.534 57.702 58.200 0.059 0.000 1.237 94 S CB -0.688 62.559 63.200 0.079 0.000 1.286 94 S HN 0.585 nan 8.310 nan 0.000 0.404 95 I N 1.717 122.181 120.570 -0.178 0.000 2.498 95 I HA 0.713 4.884 4.170 0.002 0.000 0.290 95 I C 0.278 176.432 176.117 0.062 0.000 1.032 95 I CA -0.637 60.560 61.300 -0.172 0.000 1.073 95 I CB 2.185 39.897 38.000 -0.480 0.000 1.251 95 I HN 0.483 nan 8.210 nan 0.000 0.426 96 G N 5.287 114.158 108.800 0.119 0.000 2.742 96 G HA2 0.711 4.672 3.960 0.002 0.000 0.296 96 G HA3 0.711 4.672 3.960 0.002 0.000 0.296 96 G C -2.079 172.987 174.900 0.277 0.000 1.436 96 G CA -0.391 44.825 45.100 0.193 0.000 0.928 96 G HN 0.347 nan 8.290 nan 0.000 0.520 97 F N 1.494 121.491 119.950 0.078 0.000 2.690 97 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 97 F C -1.663 174.188 175.800 0.085 0.000 1.111 97 F CA -1.121 56.920 58.000 0.069 0.000 1.003 97 F CB 2.476 41.484 39.000 0.013 0.000 1.283 97 F HN 0.619 nan 8.300 nan 0.000 0.442 98 M N 7.921 127.027 119.600 -0.824 0.000 2.224 98 M HA 0.566 5.047 4.480 0.002 0.000 0.281 98 M C -2.884 172.819 176.300 -0.995 0.000 1.025 98 M CA -2.412 52.507 55.300 -0.635 0.000 0.954 98 M CB 1.970 34.480 32.600 -0.151 0.000 1.639 98 M HN 0.219 nan 8.290 nan 0.000 0.461 99 P HA 0.057 nan 4.420 nan 0.000 0.265 99 P C -1.110 176.059 177.300 -0.218 0.000 1.187 99 P CA 0.193 63.062 63.100 -0.387 0.000 0.766 99 P CB 0.221 31.860 31.700 -0.103 0.000 0.820 100 Q N 1.444 121.174 119.800 -0.118 0.000 2.263 100 Q HA 0.149 4.490 4.340 0.002 0.000 0.289 100 Q C 0.638 176.623 176.000 -0.026 0.000 1.061 100 Q CA 0.611 56.385 55.803 -0.048 0.000 0.927 100 Q CB 0.118 28.850 28.738 -0.010 0.000 1.154 100 Q HN 0.521 nan 8.270 nan 0.000 0.378 101 T N -0.210 114.343 114.554 -0.001 0.000 5.442 101 T HA 0.016 4.368 4.350 0.002 0.000 0.270 101 T C 0.644 175.374 174.700 0.051 0.000 2.203 101 T CA 0.943 63.047 62.100 0.006 0.000 3.762 101 T CB -1.142 67.706 68.868 -0.033 0.000 0.358 101 T HN 1.048 nan 8.240 nan 0.000 0.464 102 G N 1.586 110.437 108.800 0.086 0.000 4.492 102 G HA2 -0.176 3.785 3.960 0.002 0.000 0.265 102 G HA3 -0.176 3.785 3.960 0.002 0.000 0.265 102 G C 0.091 175.115 174.900 0.206 0.000 1.702 102 G CA 0.467 45.613 45.100 0.078 0.000 1.266 102 G HN 0.887 nan 8.290 nan 0.000 0.643 103 M N 1.467 121.134 119.600 0.113 0.000 5.137 103 M HA 0.455 4.936 4.480 0.002 0.000 0.603 103 M C 0.433 176.732 176.300 -0.001 0.000 2.327 103 M CA 0.898 56.244 55.300 0.077 0.000 0.365 103 M CB 0.603 33.224 32.600 0.035 0.000 1.978 103 M HN 1.430 nan 8.290 nan 0.000 0.650 104 G N 0.204 109.011 108.800 0.012 0.000 3.482 104 G HA2 0.312 4.273 3.960 0.002 0.000 0.120 104 G HA3 0.312 4.273 3.960 0.002 0.000 0.120 104 G C 0.196 175.091 174.900 -0.008 0.000 1.169 104 G CA 0.438 45.514 45.100 -0.040 0.000 1.382 104 G HN 0.343 nan 8.290 nan 0.000 0.629 105 I N -1.737 118.842 120.570 0.015 0.000 3.910 105 I HA 0.372 4.543 4.170 0.002 0.000 0.272 105 I C -0.745 175.381 176.117 0.015 0.000 1.091 105 I CA 0.014 61.317 61.300 0.005 0.000 1.350 105 I CB 1.242 39.249 38.000 0.011 0.000 1.844 105 I HN 0.194 nan 8.210 nan 0.000 0.399 106 N N 1.051 119.771 118.700 0.033 0.000 5.333 106 N HA -0.018 4.723 4.740 0.002 0.000 0.302 106 N C -2.891 172.673 175.510 0.090 0.000 0.722 106 N CA -0.322 52.761 53.050 0.055 0.000 0.705 106 N CB -0.477 38.039 38.487 0.048 0.000 1.806 106 N HN -0.008 nan 8.380 nan 0.000 0.700 107 P HA 0.053 nan 4.420 nan 0.000 0.261 107 P C 1.059 178.477 177.300 0.197 0.000 1.183 107 P CA -0.228 62.945 63.100 0.121 0.000 0.761 107 P CB 0.263 32.042 31.700 0.131 0.000 0.785 108 F N 4.006 123.962 119.950 0.009 0.000 2.082 108 F HA -0.293 4.236 4.527 0.003 0.000 0.298 108 F C 1.569 177.610 175.800 0.401 0.000 1.091 108 F CA 1.850 59.902 58.000 0.086 0.000 1.230 108 F CB -0.442 38.402 39.000 -0.260 0.000 0.983 108 F HN 0.207 nan 8.300 nan 0.000 0.485 109 F N 0.394 120.524 119.950 0.300 0.000 2.502 109 F HA -0.071 4.456 4.527 0.001 0.000 0.298 109 F C 2.016 177.880 175.800 0.105 0.000 1.111 109 F CA 0.929 59.050 58.000 0.202 0.000 1.445 109 F CB -0.972 38.145 39.000 0.195 0.000 1.081 109 F HN 0.020 nan 8.300 nan 0.000 0.558 110 D N -0.266 120.298 120.400 0.273 0.000 2.350 110 D HA 0.138 4.779 4.640 0.002 0.000 0.213 110 D C 0.983 177.315 176.300 0.054 0.000 1.031 110 D CA 0.222 54.308 54.000 0.144 0.000 0.861 110 D CB -0.139 40.736 40.800 0.125 0.000 0.926 110 D HN 0.020 nan 8.370 nan 0.000 0.520 111 A N 2.288 125.120 122.820 0.021 0.000 2.484 111 A HA 0.319 4.640 4.320 0.002 0.000 0.268 111 A C -2.148 175.297 177.584 -0.233 0.000 1.114 111 A CA -0.848 51.094 52.037 -0.158 0.000 0.780 111 A CB -0.129 18.645 19.000 -0.376 0.000 1.061 111 A HN -0.074 nan 8.150 nan 0.000 0.505 112 P HA -0.000 nan 4.420 nan 0.000 0.268 112 P C 0.467 177.639 177.300 -0.214 0.000 1.205 112 P CA -0.017 63.003 63.100 -0.134 0.000 0.771 112 P CB 0.296 31.941 31.700 -0.093 0.000 0.858 113 Y N 3.617 123.769 120.300 -0.246 0.000 2.207 113 Y HA -0.269 4.282 4.550 0.002 0.000 0.287 113 Y C 2.270 178.045 175.900 -0.209 0.000 1.156 113 Y CA 2.128 60.063 58.100 -0.274 0.000 1.182 113 Y CB -0.917 37.424 38.460 -0.198 0.000 0.979 113 Y HN 0.446 nan 8.280 nan 0.000 0.521 114 A N 0.008 122.690 122.820 -0.230 0.000 1.917 114 A HA -0.235 4.086 4.320 0.002 0.000 0.219 114 A C 1.989 179.407 177.584 -0.278 0.000 1.182 114 A CA 2.191 54.087 52.037 -0.235 0.000 0.633 114 A CB -0.779 18.164 19.000 -0.095 0.000 0.819 114 A HN 0.524 nan 8.150 nan 0.000 0.448 115 D N -0.427 119.816 120.400 -0.262 0.000 2.103 115 D HA -0.067 4.574 4.640 0.002 0.000 0.199 115 D C 2.171 178.284 176.300 -0.311 0.000 0.978 115 D CA 1.412 55.280 54.000 -0.220 0.000 0.829 115 D CB -0.610 40.080 40.800 -0.184 0.000 0.981 115 D HN 0.201 nan 8.370 nan 0.000 0.464 116 V N 0.943 120.550 119.914 -0.512 0.000 2.282 116 V HA -0.268 3.853 4.120 0.002 0.000 0.249 116 V C 2.611 178.425 176.094 -0.467 0.000 1.057 116 V CA 2.080 64.039 62.300 -0.569 0.000 1.032 116 V CB -0.769 30.497 31.823 -0.928 0.000 0.645 116 V HN 0.192 nan 8.190 nan 0.000 0.447 117 S N -0.725 114.509 115.700 -0.775 0.000 2.370 117 S HA -0.295 4.176 4.470 0.002 0.000 0.226 117 S C 2.136 176.613 174.600 -0.205 0.000 1.033 117 S CA 2.237 60.081 58.200 -0.593 0.000 1.011 117 S CB -0.313 62.404 63.200 -0.807 0.000 0.852 117 S HN 0.636 nan 8.310 nan 0.000 0.457 118 K N 0.157 120.468 120.400 -0.147 0.000 2.032 118 K HA -0.082 4.240 4.320 0.002 0.000 0.209 118 K C 2.164 178.830 176.600 0.110 0.000 1.048 118 K CA 1.573 57.877 56.287 0.029 0.000 0.927 118 K CB -0.939 31.601 32.500 0.066 0.000 0.712 118 K HN 0.432 nan 8.250 nan 0.000 0.441 119 G N 1.266 110.092 108.800 0.044 0.000 2.446 119 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 119 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 119 G C 1.511 176.485 174.900 0.122 0.000 1.168 119 G CA 1.128 46.275 45.100 0.079 0.000 0.771 119 G HN 0.309 nan 8.290 nan 0.000 0.551 120 I N -0.294 120.328 120.570 0.086 0.000 2.315 120 I HA -0.131 4.040 4.170 0.002 0.000 0.248 120 I C 2.543 178.784 176.117 0.206 0.000 1.117 120 I CA 0.877 62.255 61.300 0.130 0.000 1.404 120 I CB -0.312 37.747 38.000 0.099 0.000 1.071 120 I HN 0.147 nan 8.210 nan 0.000 0.419 121 H N 1.642 120.744 119.070 0.053 0.000 2.265 121 H HA -0.176 4.381 4.556 0.002 0.000 0.295 121 H C 2.187 177.610 175.328 0.159 0.000 1.084 121 H CA 2.086 58.183 56.048 0.081 0.000 1.261 121 H CB -0.290 29.462 29.762 -0.017 0.000 1.360 121 H HN 0.244 nan 8.280 nan 0.000 0.487 122 I N -0.416 120.285 120.570 0.219 0.000 2.353 122 I HA -0.173 3.998 4.170 0.002 0.000 0.248 122 I C 2.344 178.591 176.117 0.217 0.000 1.119 122 I CA 1.234 62.598 61.300 0.105 0.000 1.417 122 I CB -0.071 37.949 38.000 0.034 0.000 1.078 122 I HN 0.128 nan 8.210 nan 0.000 0.421 123 S N -0.079 115.758 115.700 0.229 0.000 2.458 123 S HA 0.203 4.674 4.470 0.002 0.000 0.223 123 S C 1.685 176.400 174.600 0.192 0.000 1.019 123 S CA 0.806 59.140 58.200 0.222 0.000 0.937 123 S CB 0.393 63.689 63.200 0.160 0.000 0.788 123 S HN 0.506 nan 8.310 nan 0.000 0.511 124 A N -0.222 122.713 122.820 0.193 0.000 1.989 124 A HA 0.353 4.674 4.320 0.002 0.000 0.201 124 A C 1.626 179.318 177.584 0.180 0.000 1.720 124 A CA -0.035 52.079 52.037 0.127 0.000 0.956 124 A CB -0.912 18.158 19.000 0.117 0.000 1.094 124 A HN 0.367 nan 8.150 nan 0.000 0.561 125 Y N 2.327 122.705 120.300 0.130 0.000 2.242 125 Y HA -0.195 4.357 4.550 0.002 0.000 0.291 125 Y C 2.742 178.738 175.900 0.161 0.000 1.137 125 Y CA 2.224 60.393 58.100 0.115 0.000 1.181 125 Y CB -0.079 38.416 38.460 0.059 0.000 0.989 125 Y HN 0.406 nan 8.280 nan 0.000 0.527 126 S N -0.883 115.017 115.700 0.335 0.000 2.440 126 S HA -0.319 4.152 4.470 0.002 0.000 0.238 126 S C 1.894 176.589 174.600 0.158 0.000 1.010 126 S CA 1.327 59.687 58.200 0.267 0.000 0.972 126 S CB -1.296 62.116 63.200 0.353 0.000 0.774 126 S HN 0.666 nan 8.310 nan 0.000 0.501 127 Y N 2.424 122.646 120.300 -0.131 0.000 2.181 127 Y HA 0.070 4.621 4.550 0.001 0.000 0.288 127 Y C 2.661 178.440 175.900 -0.202 0.000 1.146 127 Y CA 0.860 58.753 58.100 -0.345 0.000 1.164 127 Y CB -0.942 37.223 38.460 -0.492 0.000 0.982 127 Y HN 0.355 nan 8.280 nan 0.000 0.515 128 A N -1.118 121.579 122.820 -0.205 0.000 1.930 128 A HA -0.143 4.178 4.320 0.002 0.000 0.217 128 A C 2.419 179.806 177.584 -0.329 0.000 1.175 128 A CA 1.784 53.644 52.037 -0.296 0.000 0.627 128 A CB -1.077 17.716 19.000 -0.344 0.000 0.815 128 A HN 0.460 nan 8.150 nan 0.000 0.443 129 S N -0.282 115.205 115.700 -0.355 0.000 2.353 129 S HA -0.209 4.262 4.470 0.002 0.000 0.222 129 S C 2.085 176.615 174.600 -0.116 0.000 1.035 129 S CA 1.903 59.992 58.200 -0.185 0.000 1.025 129 S CB -0.422 62.760 63.200 -0.030 0.000 0.902 129 S HN 0.577 nan 8.310 nan 0.000 0.440 130 M N 0.889 120.427 119.600 -0.103 0.000 2.086 130 M HA -0.132 4.350 4.480 0.002 0.000 0.261 130 M C 2.530 178.721 176.300 -0.182 0.000 1.067 130 M CA 1.521 56.763 55.300 -0.097 0.000 1.116 130 M CB -0.653 31.931 32.600 -0.027 0.000 1.348 130 M HN 0.418 nan 8.290 nan 0.000 0.407 131 A N 0.377 123.021 122.820 -0.294 0.000 1.902 131 A HA -0.218 4.103 4.320 0.002 0.000 0.217 131 A C 2.156 179.604 177.584 -0.226 0.000 1.181 131 A CA 2.008 53.864 52.037 -0.301 0.000 0.623 131 A CB -0.722 18.056 19.000 -0.371 0.000 0.818 131 A HN 0.467 nan 8.150 nan 0.000 0.443 132 K N -0.254 120.039 120.400 -0.178 0.000 2.032 132 K HA -0.159 4.162 4.320 0.002 0.000 0.209 132 K C 2.144 178.682 176.600 -0.104 0.000 1.048 132 K CA 1.466 57.681 56.287 -0.121 0.000 0.927 132 K CB -0.367 32.081 32.500 -0.087 0.000 0.712 132 K HN 0.365 nan 8.250 nan 0.000 0.441 133 A N 0.784 123.551 122.820 -0.089 0.000 1.933 133 A HA -0.076 4.245 4.320 0.002 0.000 0.218 133 A C 2.002 179.536 177.584 -0.083 0.000 1.175 133 A CA 1.286 53.287 52.037 -0.060 0.000 0.628 133 A CB -0.244 18.735 19.000 -0.035 0.000 0.814 133 A HN 0.357 nan 8.150 nan 0.000 0.444 134 L N -1.537 119.610 121.223 -0.127 0.000 2.575 134 L HA 0.186 4.527 4.340 0.002 0.000 0.228 134 L C 2.169 178.919 176.870 -0.200 0.000 1.075 134 L CA -0.001 54.760 54.840 -0.132 0.000 0.867 134 L CB -0.184 41.806 42.059 -0.116 0.000 1.097 134 L HN 0.267 nan 8.230 nan 0.000 0.485 135 L N 0.799 121.828 121.223 -0.323 0.000 2.042 135 L HA -0.164 4.177 4.340 0.002 0.000 0.210 135 L C -0.348 176.185 176.870 -0.561 0.000 1.076 135 L CA 1.609 56.087 54.840 -0.604 0.000 0.749 135 L CB -1.401 40.071 42.059 -0.979 0.000 0.893 135 L HN 0.211 nan 8.230 nan 0.000 0.432 136 P HA -0.156 nan 4.420 nan 0.000 0.221 136 P C 0.981 178.287 177.300 0.011 0.000 1.145 136 P CA 1.353 64.456 63.100 0.006 0.000 0.795 136 P CB -0.106 31.608 31.700 0.023 0.000 0.775 137 I N -6.593 113.947 120.570 -0.049 0.000 3.736 137 I HA 0.364 4.535 4.170 0.002 0.000 0.338 137 I C 0.039 176.134 176.117 -0.036 0.000 1.558 137 I CA -0.230 61.056 61.300 -0.024 0.000 1.147 137 I CB -0.355 37.631 38.000 -0.023 0.000 1.275 137 I HN -0.279 nan 8.210 nan 0.000 0.454 138 M N 1.118 120.690 119.600 -0.048 0.000 2.456 138 M HA 0.419 4.900 4.480 0.002 0.000 0.324 138 M C -0.539 175.773 176.300 0.019 0.000 1.124 138 M CA -0.344 54.934 55.300 -0.037 0.000 0.959 138 M CB 1.986 34.531 32.600 -0.092 0.000 1.692 138 M HN 0.182 nan 8.290 nan 0.000 0.444 139 N N 2.174 120.883 118.700 0.016 0.000 2.525 139 N HA 0.288 5.029 4.740 0.002 0.000 0.271 139 N C -2.544 172.989 175.510 0.038 0.000 1.194 139 N CA -1.181 51.886 53.050 0.028 0.000 0.964 139 N CB 0.449 38.943 38.487 0.011 0.000 1.126 139 N HN 0.283 nan 8.380 nan 0.000 0.452 140 P HA 0.011 nan 4.420 nan 0.000 0.266 140 P C 0.707 178.014 177.300 0.011 0.000 1.193 140 P CA 0.669 63.789 63.100 0.034 0.000 0.770 140 P CB 0.446 32.157 31.700 0.020 0.000 0.836 141 G N 1.093 109.896 108.800 0.006 0.000 2.179 141 G HA2 -0.173 3.788 3.960 0.002 0.000 0.260 141 G HA3 -0.173 3.788 3.960 0.002 0.000 0.260 141 G C 0.653 175.548 174.900 -0.009 0.000 0.977 141 G CA -0.099 44.993 45.100 -0.012 0.000 0.641 141 G HN 0.899 nan 8.290 nan 0.000 0.533 142 G N -0.616 108.186 108.800 0.003 0.000 2.634 142 G HA2 0.558 4.519 3.960 0.002 0.000 0.255 142 G HA3 0.558 4.519 3.960 0.002 0.000 0.255 142 G C 0.102 175.002 174.900 0.001 0.000 1.205 142 G CA 0.909 46.008 45.100 -0.001 0.000 0.884 142 G HN 1.438 nan 8.290 nan 0.000 0.549 143 S N -0.690 115.011 115.700 0.001 0.000 2.668 143 S HA 0.526 4.998 4.470 0.002 0.000 0.277 143 S C -0.677 173.932 174.600 0.014 0.000 1.170 143 S CA -0.771 57.437 58.200 0.013 0.000 0.994 143 S CB 0.577 63.791 63.200 0.024 0.000 1.051 143 S HN 0.462 nan 8.310 nan 0.000 0.484 144 I N 4.335 124.917 120.570 0.021 0.000 2.359 144 I HA 0.588 4.759 4.170 0.002 0.000 0.294 144 I C -0.757 175.442 176.117 0.137 0.000 0.987 144 I CA -0.911 60.410 61.300 0.035 0.000 1.225 144 I CB 1.902 39.866 38.000 -0.059 0.000 1.366 144 I HN 0.322 nan 8.210 nan 0.000 0.466 145 V N 4.554 124.571 119.914 0.172 0.000 2.638 145 V HA 0.726 4.847 4.120 0.002 0.000 0.306 145 V C 0.274 176.526 176.094 0.264 0.000 1.052 145 V CA -0.523 61.882 62.300 0.175 0.000 0.885 145 V CB 1.732 33.615 31.823 0.100 0.000 0.999 145 V HN 0.908 nan 8.190 nan 0.000 0.424 146 G N 3.685 112.581 108.800 0.161 0.000 2.473 146 G HA2 0.684 4.645 3.960 0.002 0.000 0.321 146 G HA3 0.684 4.645 3.960 0.002 0.000 0.321 146 G C -0.789 174.106 174.900 -0.008 0.000 1.200 146 G CA -0.875 44.278 45.100 0.088 0.000 0.963 146 G HN 0.389 nan 8.290 nan 0.000 0.483 147 M N 1.488 121.134 119.600 0.078 0.000 2.188 147 M HA 0.388 4.869 4.480 0.002 0.000 0.357 147 M C -0.838 175.441 176.300 -0.034 0.000 1.204 147 M CA -0.659 54.665 55.300 0.040 0.000 1.095 147 M CB 1.143 33.806 32.600 0.104 0.000 1.604 147 M HN 0.610 nan 8.290 nan 0.000 0.464 148 D N 2.561 122.913 120.400 -0.081 0.000 2.523 148 D HA 0.741 5.382 4.640 0.002 0.000 0.236 148 D C -1.620 174.640 176.300 -0.067 0.000 1.094 148 D CA -0.245 53.651 54.000 -0.173 0.000 0.942 148 D CB 1.731 42.382 40.800 -0.247 0.000 1.447 148 D HN 0.337 nan 8.370 nan 0.000 0.479 149 F N -0.371 119.510 119.950 -0.114 0.000 2.603 149 F HA 0.503 5.031 4.527 0.001 0.000 0.317 149 F C -0.375 175.387 175.800 -0.063 0.000 1.066 149 F CA -1.332 56.597 58.000 -0.118 0.000 0.941 149 F CB 0.678 39.561 39.000 -0.195 0.000 1.291 149 F HN 0.063 nan 8.300 nan 0.000 0.472 150 D N 3.167 123.755 120.400 0.313 0.000 2.389 150 D HA 0.204 4.845 4.640 0.002 0.000 0.263 150 D C -1.948 174.513 176.300 0.268 0.000 1.255 150 D CA -1.782 52.374 54.000 0.261 0.000 0.914 150 D CB 0.867 41.864 40.800 0.328 0.000 1.116 150 D HN 0.403 nan 8.370 nan 0.000 0.502 151 P HA 0.082 nan 4.420 nan 0.000 0.269 151 P C 0.549 177.886 177.300 0.061 0.000 1.478 151 P CA -0.093 63.059 63.100 0.086 0.000 1.045 151 P CB 0.146 31.807 31.700 -0.065 0.000 1.512 152 S N -0.631 115.109 115.700 0.068 0.000 2.481 152 S HA 0.054 4.526 4.470 0.002 0.000 0.231 152 S C 0.981 175.594 174.600 0.022 0.000 0.996 152 S CA 0.111 58.335 58.200 0.040 0.000 0.942 152 S CB -0.390 62.838 63.200 0.045 0.000 0.768 152 S HN 0.114 nan 8.310 nan 0.000 0.520 153 R N 0.545 121.063 120.500 0.030 0.000 2.686 153 R HA 0.722 5.063 4.340 0.002 0.000 0.286 153 R C -0.505 175.801 176.300 0.011 0.000 0.969 153 R CA -0.403 55.699 56.100 0.004 0.000 0.898 153 R CB 1.851 32.146 30.300 -0.008 0.000 1.183 153 R HN 0.252 nan 8.270 nan 0.000 0.456 154 A N 3.630 126.432 122.820 -0.030 0.000 2.346 154 A HA 0.587 4.908 4.320 0.002 0.000 0.252 154 A C 0.198 177.770 177.584 -0.019 0.000 1.089 154 A CA -0.149 51.857 52.037 -0.052 0.000 0.797 154 A CB 0.399 19.312 19.000 -0.145 0.000 1.047 154 A HN 0.818 nan 8.150 nan 0.000 0.494 155 M N -0.321 119.278 119.600 -0.002 0.000 2.603 155 M HA 0.586 5.067 4.480 0.002 0.000 0.275 155 M C -3.037 173.285 176.300 0.038 0.000 1.226 155 M CA -1.795 53.532 55.300 0.045 0.000 0.870 155 M CB 1.697 34.369 32.600 0.119 0.000 1.716 155 M HN 0.401 nan 8.290 nan 0.000 0.482 156 P HA 0.398 nan 4.420 nan 0.000 0.272 156 P C 0.413 177.707 177.300 -0.010 0.000 1.230 156 P CA 0.861 63.958 63.100 -0.005 0.000 0.788 156 P CB 1.289 32.980 31.700 -0.015 0.000 0.949 157 A N 1.281 124.062 122.820 -0.065 0.000 2.079 157 A HA -0.337 3.984 4.320 0.002 0.000 0.230 157 A C 1.632 179.117 177.584 -0.165 0.000 0.537 157 A CA 1.800 53.734 52.037 -0.170 0.000 1.134 157 A CB -3.037 15.761 19.000 -0.336 0.000 1.423 157 A HN 0.528 nan 8.150 nan 0.000 0.706 158 Y N 0.328 120.634 120.300 0.009 0.000 2.439 158 Y HA -0.006 4.546 4.550 0.002 0.000 0.292 158 Y C 1.793 177.781 175.900 0.146 0.000 1.130 158 Y CA 1.047 59.184 58.100 0.062 0.000 1.254 158 Y CB -0.171 38.296 38.460 0.012 0.000 1.000 158 Y HN 0.677 nan 8.280 nan 0.000 0.554 159 N N -1.432 117.405 118.700 0.227 0.000 1.320 159 N HA -0.356 4.386 4.740 0.002 0.000 0.139 159 N C 0.799 176.433 175.510 0.206 0.000 0.550 159 N CA 2.135 55.304 53.050 0.199 0.000 1.036 159 N CB -1.584 37.069 38.487 0.276 0.000 1.344 159 N HN 0.461 nan 8.380 nan 0.000 0.468 160 W N 0.285 121.770 121.300 0.308 0.000 2.519 160 W HA 0.166 4.828 4.660 0.003 0.000 0.266 160 W C 2.533 179.160 176.519 0.180 0.000 1.253 160 W CA 0.580 58.053 57.345 0.214 0.000 1.274 160 W CB -0.273 29.205 29.460 0.031 0.000 1.114 160 W HN 0.376 nan 8.180 nan 0.000 0.596 161 M N 0.264 120.100 119.600 0.392 0.000 2.159 161 M HA -0.159 4.323 4.480 0.002 0.000 0.263 161 M C 1.944 178.424 176.300 0.300 0.000 1.063 161 M CA 2.004 57.511 55.300 0.346 0.000 1.110 161 M CB -1.011 31.853 32.600 0.440 0.000 1.374 161 M HN -0.203 nan 8.290 nan 0.000 0.411 162 T N -0.389 114.407 114.554 0.402 0.000 2.720 162 T HA -0.129 4.222 4.350 0.002 0.000 0.268 162 T C 1.857 176.602 174.700 0.075 0.000 1.037 162 T CA 1.789 64.041 62.100 0.253 0.000 1.144 162 T CB -0.661 68.390 68.868 0.305 0.000 0.864 162 T HN 0.252 nan 8.240 nan 0.000 0.444 163 V N 1.821 121.819 119.914 0.140 0.000 2.332 163 V HA -0.192 3.929 4.120 0.002 0.000 0.248 163 V C 2.926 179.105 176.094 0.143 0.000 1.055 163 V CA 1.702 64.095 62.300 0.156 0.000 1.038 163 V CB -1.274 30.716 31.823 0.278 0.000 0.651 163 V HN 0.553 nan 8.190 nan 0.000 0.450 164 A N -0.483 122.432 122.820 0.158 0.000 1.933 164 A HA -0.193 4.128 4.320 0.002 0.000 0.218 164 A C 2.271 179.839 177.584 -0.027 0.000 1.175 164 A CA 1.579 53.676 52.037 0.100 0.000 0.628 164 A CB -0.376 18.696 19.000 0.121 0.000 0.814 164 A HN 0.404 nan 8.150 nan 0.000 0.444 165 K N 0.289 120.587 120.400 -0.171 0.000 2.057 165 K HA -0.018 4.303 4.320 0.002 0.000 0.206 165 K C 2.277 178.760 176.600 -0.195 0.000 1.050 165 K CA 1.394 57.481 56.287 -0.334 0.000 0.935 165 K CB -0.780 31.235 32.500 -0.808 0.000 0.715 165 K HN 0.450 nan 8.250 nan 0.000 0.439 166 S N 1.246 116.882 115.700 -0.107 0.000 2.359 166 S HA -0.161 4.311 4.470 0.002 0.000 0.224 166 S C 2.103 176.700 174.600 -0.004 0.000 1.035 166 S CA 1.399 59.577 58.200 -0.036 0.000 1.018 166 S CB -0.254 62.953 63.200 0.012 0.000 0.876 166 S HN 0.459 nan 8.310 nan 0.000 0.448 167 A N 1.462 124.298 122.820 0.026 0.000 1.933 167 A HA 0.013 4.334 4.320 0.002 0.000 0.218 167 A C 2.087 179.684 177.584 0.022 0.000 1.175 167 A CA 1.088 53.159 52.037 0.056 0.000 0.628 167 A CB -0.708 18.350 19.000 0.098 0.000 0.814 167 A HN 0.475 nan 8.150 nan 0.000 0.444 168 L N -0.339 120.861 121.223 -0.038 0.000 2.017 168 L HA -0.206 4.135 4.340 0.002 0.000 0.208 168 L C 2.369 179.147 176.870 -0.154 0.000 1.073 168 L CA 2.289 57.062 54.840 -0.110 0.000 0.745 168 L CB -0.583 41.366 42.059 -0.183 0.000 0.894 168 L HN 0.527 nan 8.230 nan 0.000 0.432 169 E N -0.697 119.420 120.200 -0.139 0.000 2.085 169 E HA -0.238 4.113 4.350 0.002 0.000 0.194 169 E C 2.240 178.815 176.600 -0.042 0.000 0.994 169 E CA 1.498 57.824 56.400 -0.123 0.000 0.801 169 E CB -0.046 29.595 29.700 -0.099 0.000 0.743 169 E HN 0.419 nan 8.360 nan 0.000 0.453 170 S N -0.015 115.699 115.700 0.025 0.000 2.368 170 S HA -0.112 4.359 4.470 0.002 0.000 0.224 170 S C 2.114 176.850 174.600 0.227 0.000 1.029 170 S CA 0.709 58.984 58.200 0.125 0.000 0.988 170 S CB -0.053 63.239 63.200 0.153 0.000 0.838 170 S HN 0.057 nan 8.310 nan 0.000 0.462 171 V N 2.707 122.715 119.914 0.156 0.000 2.287 171 V HA -0.197 3.924 4.120 0.002 0.000 0.248 171 V C 2.416 178.634 176.094 0.207 0.000 1.053 171 V CA 2.222 64.638 62.300 0.193 0.000 1.027 171 V CB -1.146 30.744 31.823 0.111 0.000 0.646 171 V HN 0.629 nan 8.190 nan 0.000 0.447 172 N N 0.450 119.187 118.700 0.061 0.000 2.094 172 N HA -0.238 4.503 4.740 0.002 0.000 0.191 172 N C 1.924 177.478 175.510 0.073 0.000 1.023 172 N CA 1.879 54.958 53.050 0.048 0.000 0.857 172 N CB -0.250 38.109 38.487 -0.214 0.000 1.013 172 N HN 0.406 nan 8.380 nan 0.000 0.426 173 R N -1.405 119.102 120.500 0.011 0.000 2.096 173 R HA -0.057 4.284 4.340 0.002 0.000 0.235 173 R C 1.889 178.082 176.300 -0.178 0.000 1.127 173 R CA 1.506 57.546 56.100 -0.101 0.000 0.968 173 R CB -0.371 29.816 30.300 -0.189 0.000 0.861 173 R HN 0.293 nan 8.270 nan 0.000 0.440 174 F N -0.342 119.625 119.950 0.028 0.000 2.206 174 F HA -0.148 4.381 4.527 0.002 0.000 0.298 174 F C 2.298 178.116 175.800 0.031 0.000 1.090 174 F CA 0.859 58.876 58.000 0.028 0.000 1.323 174 F CB -0.419 38.596 39.000 0.025 0.000 1.028 174 F HN -0.218 nan 8.300 nan 0.000 0.492 175 V N -0.045 119.994 119.914 0.208 0.000 2.407 175 V HA -0.313 3.808 4.120 0.002 0.000 0.248 175 V C 2.552 178.694 176.094 0.081 0.000 1.055 175 V CA 1.678 64.051 62.300 0.121 0.000 1.049 175 V CB -1.301 30.599 31.823 0.128 0.000 0.662 175 V HN 0.363 nan 8.190 nan 0.000 0.455 176 A N 0.137 122.999 122.820 0.071 0.000 1.933 176 A HA -0.235 4.086 4.320 0.002 0.000 0.218 176 A C 2.371 179.973 177.584 0.030 0.000 1.175 176 A CA 1.835 53.895 52.037 0.038 0.000 0.628 176 A CB -0.452 18.553 19.000 0.007 0.000 0.814 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 R N -0.479 120.033 120.500 0.020 0.000 2.081 177 R HA -0.102 4.239 4.340 0.002 0.000 0.235 177 R C 2.041 178.384 176.300 0.073 0.000 1.131 177 R CA 1.355 57.473 56.100 0.029 0.000 0.960 177 R CB -0.298 30.016 30.300 0.023 0.000 0.856 177 R HN 0.467 nan 8.270 nan 0.000 0.436 178 E N 0.855 121.114 120.200 0.099 0.000 2.047 178 E HA -0.132 4.220 4.350 0.002 0.000 0.191 178 E C 2.035 178.753 176.600 0.196 0.000 0.987 178 E CA 1.465 57.946 56.400 0.136 0.000 0.799 178 E CB -0.345 29.419 29.700 0.108 0.000 0.752 178 E HN 0.347 nan 8.360 nan 0.000 0.449 179 A N 1.157 124.047 122.820 0.117 0.000 1.969 179 A HA -0.037 4.284 4.320 0.002 0.000 0.218 179 A C 2.479 180.164 177.584 0.169 0.000 1.169 179 A CA 1.714 53.818 52.037 0.112 0.000 0.635 179 A CB -1.035 17.976 19.000 0.018 0.000 0.810 179 A HN 0.328 nan 8.150 nan 0.000 0.445 180 G N 0.141 109.006 108.800 0.109 0.000 2.450 180 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 180 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 180 G C 1.578 176.520 174.900 0.070 0.000 1.130 180 G CA 1.116 46.260 45.100 0.074 0.000 0.760 180 G HN 0.626 nan 8.290 nan 0.000 0.557 181 K N -0.653 119.793 120.400 0.077 0.000 2.280 181 K HA -0.058 4.263 4.320 0.002 0.000 0.202 181 K C 1.489 177.999 176.600 -0.150 0.000 1.047 181 K CA 0.864 57.120 56.287 -0.052 0.000 0.942 181 K CB -0.154 32.279 32.500 -0.112 0.000 0.739 181 K HN 0.496 nan 8.250 nan 0.000 0.457 182 Y N -0.003 120.290 120.300 -0.010 0.000 2.468 182 Y HA 0.184 4.735 4.550 0.002 0.000 0.268 182 Y C 1.328 177.220 175.900 -0.014 0.000 1.177 182 Y CA 0.095 58.187 58.100 -0.013 0.000 1.265 182 Y CB 0.463 38.914 38.460 -0.016 0.000 1.103 182 Y HN 0.187 nan 8.280 nan 0.000 0.522 183 G N 0.515 109.378 108.800 0.106 0.000 2.179 183 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 183 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 183 G C -0.289 174.647 174.900 0.060 0.000 1.010 183 G CA 0.337 45.472 45.100 0.058 0.000 0.736 183 G HN 0.163 nan 8.290 nan 0.000 0.513 184 V N 0.000 119.965 119.914 0.084 0.000 2.513 184 V HA 0.637 4.758 4.120 0.002 0.000 0.299 184 V C 0.752 176.866 176.094 0.034 0.000 1.035 184 V CA -0.924 61.404 62.300 0.047 0.000 0.889 184 V CB 1.675 33.512 31.823 0.023 0.000 0.988 184 V HN 0.406 nan 8.190 nan 0.000 0.440 185 R N 1.962 122.475 120.500 0.022 0.000 2.500 185 R HA 0.647 4.988 4.340 0.002 0.000 0.277 185 R C -0.213 176.108 176.300 0.035 0.000 1.026 185 R CA -0.115 56.000 56.100 0.026 0.000 1.058 185 R CB 1.464 31.777 30.300 0.023 0.000 1.078 185 R HN 0.713 nan 8.270 nan 0.000 0.509 186 S N 1.496 117.227 115.700 0.052 0.000 2.647 186 S HA 0.540 5.011 4.470 0.002 0.000 0.300 186 S C -1.294 173.360 174.600 0.090 0.000 1.129 186 S CA -0.761 57.502 58.200 0.106 0.000 1.029 186 S CB 0.450 63.732 63.200 0.137 0.000 1.007 186 S HN 0.690 nan 8.310 nan 0.000 0.484 187 N N 2.314 121.067 118.700 0.088 0.000 2.610 187 N HA 0.643 5.385 4.740 0.002 0.000 0.264 187 N C -1.988 173.489 175.510 -0.054 0.000 1.348 187 N CA -0.796 52.255 53.050 0.002 0.000 0.819 187 N CB 0.995 39.482 38.487 0.000 0.000 1.521 187 N HN 0.339 nan 8.380 nan 0.000 0.497 188 L N 0.903 122.040 121.223 -0.144 0.000 2.330 188 L HA 0.607 4.948 4.340 0.002 0.000 0.271 188 L C -0.772 175.990 176.870 -0.180 0.000 1.013 188 L CA -0.971 53.748 54.840 -0.202 0.000 0.816 188 L CB 1.825 43.706 42.059 -0.296 0.000 1.287 188 L HN 0.343 nan 8.230 nan 0.000 0.435 189 V N 2.063 121.891 119.914 -0.144 0.000 2.328 189 V HA 0.613 4.734 4.120 0.002 0.000 0.278 189 V C 0.258 176.253 176.094 -0.166 0.000 1.021 189 V CA -0.918 61.302 62.300 -0.133 0.000 0.838 189 V CB 1.286 33.092 31.823 -0.027 0.000 0.999 189 V HN 0.850 nan 8.190 nan 0.000 0.447 190 A N 4.786 127.424 122.820 -0.304 0.000 2.343 190 A HA 0.772 5.093 4.320 0.002 0.000 0.305 190 A C 0.572 178.112 177.584 -0.074 0.000 1.308 190 A CA -0.015 51.880 52.037 -0.237 0.000 0.949 190 A CB 0.178 18.895 19.000 -0.472 0.000 1.148 190 A HN 1.145 nan 8.150 nan 0.000 0.545 191 A N 2.717 125.528 122.820 -0.016 0.000 2.302 191 A HA 0.704 5.025 4.320 0.002 0.000 0.285 191 A C 0.937 178.357 177.584 -0.274 0.000 1.105 191 A CA 0.126 52.151 52.037 -0.019 0.000 0.816 191 A CB 0.281 19.330 19.000 0.081 0.000 1.067 191 A HN 1.424 nan 8.150 nan 0.000 0.489 192 G N 0.448 108.784 108.800 -0.774 0.000 2.683 192 G HA2 0.481 4.443 3.960 0.002 0.000 0.260 192 G HA3 0.481 4.443 3.960 0.002 0.000 0.260 192 G C -2.468 171.877 174.900 -0.926 0.000 1.238 192 G CA -1.038 42.991 45.100 -1.786 0.000 0.934 192 G HN 0.600 nan 8.290 nan 0.000 0.534 193 P HA 0.296 nan 4.420 nan 0.000 0.275 193 P C -0.741 176.651 177.300 0.154 0.000 1.227 193 P CA -0.046 62.857 63.100 -0.330 0.000 0.781 193 P CB 1.408 32.898 31.700 -0.350 0.000 0.906 194 I N 3.370 123.987 120.570 0.079 0.000 2.545 194 I HA 0.256 4.427 4.170 0.002 0.000 0.292 194 I C 0.888 177.027 176.117 0.038 0.000 1.040 194 I CA -1.000 60.346 61.300 0.076 0.000 1.068 194 I CB 2.029 40.072 38.000 0.073 0.000 1.251 194 I HN 0.189 nan 8.210 nan 0.000 0.424 195 R N 3.652 124.158 120.500 0.009 0.000 3.688 195 R HA 0.179 4.520 4.340 0.002 0.000 0.194 195 R C 0.024 176.333 176.300 0.014 0.000 1.677 195 R CA -0.063 56.043 56.100 0.009 0.000 1.351 195 R CB -0.707 29.587 30.300 -0.009 0.000 1.338 195 R HN 0.535 nan 8.270 nan 0.000 0.731 196 T N 1.372 115.948 114.554 0.037 0.000 2.813 196 T HA 0.082 4.433 4.350 0.002 0.000 0.297 196 T C 2.046 176.772 174.700 0.042 0.000 1.036 196 T CA -0.456 61.675 62.100 0.052 0.000 1.044 196 T CB 0.979 69.894 68.868 0.078 0.000 0.993 196 T HN 0.378 nan 8.240 nan 0.000 0.535 197 L N 1.344 122.592 121.223 0.042 0.000 1.990 197 L HA -0.206 4.136 4.340 0.002 0.000 0.213 197 L C 2.689 179.584 176.870 0.041 0.000 1.072 197 L CA 2.067 56.927 54.840 0.033 0.000 0.755 197 L CB -0.773 41.304 42.059 0.030 0.000 0.889 197 L HN 0.871 nan 8.230 nan 0.000 0.432 198 A N -0.729 122.127 122.820 0.060 0.000 1.908 198 A HA -0.267 4.054 4.320 0.002 0.000 0.218 198 A C 2.158 179.771 177.584 0.049 0.000 1.181 198 A CA 1.942 54.018 52.037 0.065 0.000 0.627 198 A CB -0.423 18.635 19.000 0.096 0.000 0.818 198 A HN 0.424 nan 8.150 nan 0.000 0.445 199 M N 0.087 119.719 119.600 0.053 0.000 2.099 199 M HA -0.075 4.406 4.480 0.002 0.000 0.262 199 M C 2.350 178.663 176.300 0.020 0.000 1.067 199 M CA 1.812 57.136 55.300 0.041 0.000 1.124 199 M CB -1.793 30.841 32.600 0.056 0.000 1.353 199 M HN 0.415 nan 8.290 nan 0.000 0.410 200 S N 1.074 116.786 115.700 0.021 0.000 2.370 200 S HA -0.116 4.355 4.470 0.002 0.000 0.226 200 S C 2.101 176.706 174.600 0.007 0.000 1.033 200 S CA 1.403 59.610 58.200 0.011 0.000 1.011 200 S CB -0.510 62.695 63.200 0.009 0.000 0.852 200 S HN 0.579 nan 8.310 nan 0.000 0.457 201 A N 1.800 124.627 122.820 0.012 0.000 1.933 201 A HA -0.066 4.255 4.320 0.002 0.000 0.218 201 A C 2.020 179.604 177.584 -0.001 0.000 1.175 201 A CA 1.171 53.214 52.037 0.009 0.000 0.628 201 A CB -0.593 18.419 19.000 0.019 0.000 0.814 201 A HN 0.429 nan 8.150 nan 0.000 0.444 202 I N 0.380 120.945 120.570 -0.008 0.000 2.163 202 I HA -0.187 3.984 4.170 0.002 0.000 0.240 202 I C 2.733 178.828 176.117 -0.037 0.000 1.081 202 I CA 1.863 63.144 61.300 -0.033 0.000 1.353 202 I CB -1.554 36.407 38.000 -0.065 0.000 1.054 202 I HN 0.367 nan 8.210 nan 0.000 0.407 203 V N 0.753 120.651 119.914 -0.027 0.000 2.594 203 V HA -0.075 4.047 4.120 0.002 0.000 0.253 203 V C 2.217 178.304 176.094 -0.013 0.000 1.069 203 V CA 2.046 64.334 62.300 -0.020 0.000 1.082 203 V CB -1.603 30.216 31.823 -0.006 0.000 0.680 203 V HN 0.374 nan 8.190 nan 0.000 0.469 204 G N -0.437 108.358 108.800 -0.008 0.000 2.744 204 G HA2 0.347 4.308 3.960 0.002 0.000 0.211 204 G HA3 0.347 4.308 3.960 0.002 0.000 0.211 204 G C 1.263 176.159 174.900 -0.007 0.000 1.143 204 G CA 0.429 45.526 45.100 -0.005 0.000 0.788 204 G HN 1.687 nan 8.290 nan 0.000 0.534 205 G N -1.245 107.547 108.800 -0.012 0.000 2.192 205 G HA2 0.066 4.028 3.960 0.002 0.000 0.193 205 G HA3 0.066 4.028 3.960 0.002 0.000 0.193 205 G C 1.285 176.179 174.900 -0.010 0.000 0.999 205 G CA 0.889 45.982 45.100 -0.012 0.000 0.659 205 G HN 1.045 nan 8.290 nan 0.000 0.503 206 A N -0.440 122.375 122.820 -0.008 0.000 1.997 206 A HA 0.159 4.480 4.320 0.002 0.000 0.221 206 A C 1.851 179.432 177.584 -0.004 0.000 1.172 206 A CA 2.125 54.162 52.037 -0.001 0.000 0.645 206 A CB -0.150 18.853 19.000 0.005 0.000 0.813 206 A HN 0.991 nan 8.150 nan 0.000 0.454 207 L N -1.334 119.879 121.223 -0.016 0.000 3.017 207 L HA 0.454 4.795 4.340 0.002 0.000 0.255 207 L C 0.747 177.606 176.870 -0.019 0.000 1.247 207 L CA 0.837 55.666 54.840 -0.019 0.000 1.038 207 L CB -0.382 41.654 42.059 -0.037 0.000 1.380 207 L HN 0.673 nan 8.230 nan 0.000 0.548 208 G N -0.294 108.498 108.800 -0.014 0.000 2.697 208 G HA2 -0.150 3.811 3.960 0.002 0.000 0.686 208 G HA3 -0.150 3.811 3.960 0.002 0.000 0.686 208 G C 0.418 175.308 174.900 -0.017 0.000 1.179 208 G CA -0.060 45.033 45.100 -0.012 0.000 0.765 208 G HN 0.125 nan 8.290 nan 0.000 0.649 209 E N 0.293 120.487 120.200 -0.011 0.000 2.077 209 E HA -0.119 4.232 4.350 0.002 0.000 0.193 209 E C 2.013 178.603 176.600 -0.017 0.000 0.989 209 E CA 2.392 58.785 56.400 -0.012 0.000 0.800 209 E CB -0.122 29.574 29.700 -0.007 0.000 0.746 209 E HN 0.675 nan 8.360 nan 0.000 0.452 210 E N -0.642 119.548 120.200 -0.017 0.000 2.106 210 E HA -0.147 4.204 4.350 0.002 0.000 0.192 210 E C 1.928 178.507 176.600 -0.034 0.000 0.984 210 E CA 0.833 57.221 56.400 -0.020 0.000 0.806 210 E CB -0.179 29.512 29.700 -0.015 0.000 0.750 210 E HN 0.357 nan 8.360 nan 0.000 0.458 211 A N 0.869 123.662 122.820 -0.045 0.000 1.883 211 A HA -0.158 4.163 4.320 0.002 0.000 0.217 211 A C 2.405 179.938 177.584 -0.086 0.000 1.186 211 A CA 1.948 53.938 52.037 -0.079 0.000 0.624 211 A CB -1.263 17.685 19.000 -0.088 0.000 0.822 211 A HN 0.427 nan 8.150 nan 0.000 0.444 212 G N -0.648 108.117 108.800 -0.059 0.000 2.440 212 G HA2 -0.024 3.937 3.960 0.002 0.000 0.218 212 G HA3 -0.024 3.937 3.960 0.002 0.000 0.218 212 G C 1.748 176.628 174.900 -0.034 0.000 1.154 212 G CA 1.591 46.663 45.100 -0.048 0.000 0.767 212 G HN 0.846 nan 8.290 nan 0.000 0.552 213 A N 0.314 123.119 122.820 -0.025 0.000 1.898 213 A HA -0.050 4.271 4.320 0.002 0.000 0.216 213 A C 2.344 179.922 177.584 -0.010 0.000 1.181 213 A CA 1.915 53.945 52.037 -0.013 0.000 0.620 213 A CB -0.415 18.579 19.000 -0.010 0.000 0.819 213 A HN 0.452 nan 8.150 nan 0.000 0.442 214 Q N -0.439 119.347 119.800 -0.024 0.000 2.084 214 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 214 Q C 2.010 178.007 176.000 -0.006 0.000 0.978 214 Q CA 1.616 57.408 55.803 -0.018 0.000 0.844 214 Q CB -0.327 28.387 28.738 -0.039 0.000 0.898 214 Q HN 0.732 nan 8.270 nan 0.000 0.426 215 I N 0.400 120.944 120.570 -0.043 0.000 2.286 215 I HA -0.300 3.872 4.170 0.002 0.000 0.248 215 I C 2.584 178.721 176.117 0.034 0.000 1.115 215 I CA 1.149 62.438 61.300 -0.019 0.000 1.392 215 I CB -0.241 37.696 38.000 -0.105 0.000 1.065 215 I HN 0.322 nan 8.210 nan 0.000 0.418 216 Q N 1.070 120.882 119.800 0.020 0.000 2.079 216 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 216 Q C 2.401 178.435 176.000 0.058 0.000 0.974 216 Q CA 1.361 57.187 55.803 0.037 0.000 0.840 216 Q CB 0.061 28.812 28.738 0.022 0.000 0.898 216 Q HN 0.502 nan 8.270 nan 0.000 0.430 217 L N 0.492 121.744 121.223 0.049 0.000 2.046 217 L HA -0.200 4.141 4.340 0.002 0.000 0.208 217 L C 2.488 179.413 176.870 0.091 0.000 1.077 217 L CA 0.701 55.575 54.840 0.057 0.000 0.747 217 L CB -0.567 41.514 42.059 0.037 0.000 0.896 217 L HN 0.446 nan 8.230 nan 0.000 0.432 218 L N 0.311 121.601 121.223 0.112 0.000 2.017 218 L HA -0.233 4.109 4.340 0.002 0.000 0.208 218 L C 2.284 179.301 176.870 0.244 0.000 1.073 218 L CA 1.981 56.930 54.840 0.181 0.000 0.745 218 L CB -0.764 41.418 42.059 0.205 0.000 0.894 218 L HN 0.357 nan 8.230 nan 0.000 0.432 219 E N -0.125 120.183 120.200 0.180 0.000 2.085 219 E HA -0.255 4.096 4.350 0.002 0.000 0.194 219 E C 1.954 178.700 176.600 0.243 0.000 0.994 219 E CA 1.732 58.249 56.400 0.195 0.000 0.801 219 E CB -0.000 29.777 29.700 0.128 0.000 0.743 219 E HN 0.649 nan 8.360 nan 0.000 0.453 220 E N -0.137 120.166 120.200 0.172 0.000 2.046 220 E HA -0.106 4.246 4.350 0.002 0.000 0.190 220 E C 2.258 178.951 176.600 0.154 0.000 0.982 220 E CA 0.835 57.322 56.400 0.146 0.000 0.800 220 E CB -0.200 29.556 29.700 0.092 0.000 0.756 220 E HN 0.297 nan 8.360 nan 0.000 0.449 221 G N 1.241 110.124 108.800 0.138 0.000 2.422 221 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 221 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 221 G C 0.282 175.240 174.900 0.096 0.000 1.146 221 G CA -0.091 45.059 45.100 0.085 0.000 0.769 221 G HN 0.137 nan 8.290 nan 0.000 0.547 222 W N 0.894 122.197 121.300 0.005 0.000 2.181 222 W HA 0.364 5.026 4.660 0.002 0.000 0.335 222 W C 0.942 177.525 176.519 0.106 0.000 1.310 222 W CA 1.123 58.466 57.345 -0.003 0.000 1.226 222 W CB 1.018 30.426 29.460 -0.087 0.000 1.155 222 W HN 0.470 nan 8.180 nan 0.000 0.565 223 D N 0.189 120.854 120.400 0.442 0.000 2.933 223 D HA -0.283 4.358 4.640 0.002 0.000 0.231 223 D C 1.479 177.886 176.300 0.178 0.000 1.041 223 D CA 1.871 56.076 54.000 0.343 0.000 1.975 223 D CB -1.310 39.669 40.800 0.298 0.000 1.303 223 D HN 0.525 nan 8.370 nan 0.000 0.595 224 Q N 0.265 120.137 119.800 0.119 0.000 1.993 224 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 224 Q C 2.300 178.304 176.000 0.007 0.000 0.984 224 Q CA 1.735 57.569 55.803 0.052 0.000 0.837 224 Q CB -0.125 28.633 28.738 0.033 0.000 0.902 224 Q HN 0.366 nan 8.270 nan 0.000 0.423 225 R N 0.387 120.858 120.500 -0.047 0.000 2.081 225 R HA 0.016 4.357 4.340 0.002 0.000 0.235 225 R C 0.618 176.853 176.300 -0.108 0.000 1.131 225 R CA 0.600 56.623 56.100 -0.128 0.000 0.960 225 R CB -0.360 29.778 30.300 -0.270 0.000 0.856 225 R HN 0.136 nan 8.270 nan 0.000 0.436 226 A N 2.326 125.110 122.820 -0.059 0.000 2.526 226 A HA 0.077 4.398 4.320 0.002 0.000 0.267 226 A C -1.724 175.890 177.584 0.051 0.000 1.095 226 A CA -0.875 51.181 52.037 0.032 0.000 0.775 226 A CB 0.137 19.273 19.000 0.227 0.000 1.036 226 A HN 0.057 nan 8.150 nan 0.000 0.510 227 P HA -0.147 nan 4.420 nan 0.000 0.221 227 P C 0.843 178.174 177.300 0.052 0.000 1.145 227 P CA 1.239 64.352 63.100 0.021 0.000 0.795 227 P CB -0.014 31.687 31.700 0.001 0.000 0.775 228 I N -6.462 114.162 120.570 0.090 0.000 3.974 228 I HA 0.501 4.673 4.170 0.002 0.000 0.334 228 I C 0.625 176.820 176.117 0.131 0.000 1.437 228 I CA -0.398 60.962 61.300 0.099 0.000 1.113 228 I CB -0.283 37.779 38.000 0.104 0.000 1.063 228 I HN -0.092 nan 8.210 nan 0.000 0.400 229 G N 1.367 110.264 108.800 0.162 0.000 2.814 229 G HA2 -0.269 3.692 3.960 0.002 0.000 0.677 229 G HA3 -0.269 3.692 3.960 0.002 0.000 0.677 229 G C -1.288 173.831 174.900 0.365 0.000 1.429 229 G CA -0.169 45.056 45.100 0.208 0.000 0.868 229 G HN 0.539 nan 8.290 nan 0.000 0.553 230 W N 1.849 123.231 121.300 0.137 0.000 3.042 230 W HA 0.563 5.223 4.660 0.001 0.000 0.337 230 W C -1.094 175.470 176.519 0.075 0.000 1.086 230 W CA -0.898 56.537 57.345 0.150 0.000 1.236 230 W CB 2.077 31.723 29.460 0.310 0.000 1.381 230 W HN 0.635 nan 8.180 nan 0.000 0.472 231 N N 6.032 124.292 118.700 -0.732 0.000 2.621 231 N HA 0.127 4.868 4.740 0.002 0.000 0.237 231 N C 1.098 176.102 175.510 -0.844 0.000 0.997 231 N CA -0.305 52.390 53.050 -0.591 0.000 0.918 231 N CB 0.803 39.061 38.487 -0.381 0.000 1.122 231 N HN 0.561 nan 8.380 nan 0.000 0.510 232 M N 1.223 120.519 119.600 -0.507 0.000 2.446 232 M HA -0.000 4.481 4.480 0.002 0.000 0.263 232 M C 0.592 176.777 176.300 -0.191 0.000 1.066 232 M CA 1.291 56.451 55.300 -0.234 0.000 1.087 232 M CB -0.084 32.536 32.600 0.034 0.000 1.406 232 M HN 0.126 nan 8.290 nan 0.000 0.459 233 K N 0.349 120.623 120.400 -0.209 0.000 2.426 233 K HA 0.064 4.385 4.320 0.002 0.000 0.193 233 K C -0.245 176.229 176.600 -0.209 0.000 1.028 233 K CA 0.224 56.416 56.287 -0.157 0.000 1.047 233 K CB 0.166 32.600 32.500 -0.111 0.000 0.821 233 K HN 0.269 nan 8.250 nan 0.000 0.513 234 D N 0.191 120.409 120.400 -0.303 0.000 2.461 234 D HA 0.233 4.874 4.640 0.002 0.000 0.240 234 D C 0.118 176.203 176.300 -0.357 0.000 1.094 234 D CA -0.352 53.460 54.000 -0.314 0.000 0.868 234 D CB 1.466 42.094 40.800 -0.287 0.000 1.062 234 D HN 0.052 nan 8.370 nan 0.000 0.530 235 A N 2.770 125.366 122.820 -0.373 0.000 2.208 235 A HA 0.000 4.321 4.320 0.002 0.000 0.209 235 A C 1.912 179.396 177.584 -0.167 0.000 1.161 235 A CA 0.699 52.570 52.037 -0.277 0.000 0.782 235 A CB -0.196 18.618 19.000 -0.311 0.000 0.816 235 A HN 0.565 nan 8.150 nan 0.000 0.477 236 T N 1.428 115.877 114.554 -0.176 0.000 2.684 236 T HA -0.099 4.252 4.350 0.002 0.000 0.267 236 T C -0.261 174.434 174.700 -0.009 0.000 1.036 236 T CA 1.994 64.069 62.100 -0.042 0.000 1.148 236 T CB -1.061 67.791 68.868 -0.026 0.000 0.863 236 T HN 0.415 nan 8.240 nan 0.000 0.436 237 P HA -0.034 nan 4.420 nan 0.000 0.218 237 P C 1.790 179.142 177.300 0.086 0.000 1.149 237 P CA 0.478 63.590 63.100 0.020 0.000 0.817 237 P CB -0.229 31.466 31.700 -0.009 0.000 0.785 238 V N -0.626 119.347 119.914 0.099 0.000 2.453 238 V HA -0.109 4.012 4.120 0.002 0.000 0.247 238 V C 2.086 178.243 176.094 0.105 0.000 1.048 238 V CA 2.047 64.430 62.300 0.138 0.000 1.049 238 V CB -1.397 30.540 31.823 0.189 0.000 0.672 238 V HN 0.060 nan 8.190 nan 0.000 0.457 239 A N 0.356 123.233 122.820 0.095 0.000 1.908 239 A HA -0.243 4.078 4.320 0.002 0.000 0.218 239 A C 2.266 179.897 177.584 0.079 0.000 1.181 239 A CA 2.293 54.390 52.037 0.100 0.000 0.627 239 A CB -0.657 18.420 19.000 0.128 0.000 0.818 239 A HN 0.645 nan 8.150 nan 0.000 0.445 240 K N -0.989 119.453 120.400 0.070 0.000 2.097 240 K HA -0.103 4.218 4.320 0.002 0.000 0.206 240 K C 2.099 178.739 176.600 0.068 0.000 1.049 240 K CA 1.749 58.073 56.287 0.060 0.000 0.933 240 K CB -0.402 32.127 32.500 0.049 0.000 0.717 240 K HN 0.508 nan 8.250 nan 0.000 0.442 241 T N 1.060 115.662 114.554 0.080 0.000 2.777 241 T HA -0.098 4.254 4.350 0.002 0.000 0.266 241 T C 2.046 176.791 174.700 0.074 0.000 1.040 241 T CA 1.124 63.273 62.100 0.082 0.000 1.141 241 T CB -0.198 68.728 68.868 0.096 0.000 0.868 241 T HN -0.060 nan 8.240 nan 0.000 0.444 242 V N 1.136 121.094 119.914 0.073 0.000 2.332 242 V HA -0.237 3.884 4.120 0.002 0.000 0.248 242 V C 2.840 178.974 176.094 0.068 0.000 1.055 242 V CA 1.468 63.809 62.300 0.068 0.000 1.038 242 V CB -0.885 30.982 31.823 0.072 0.000 0.651 242 V HN 0.608 nan 8.190 nan 0.000 0.450 243 C N 0.146 119.486 119.300 0.068 0.000 2.425 243 C HA -0.072 4.389 4.460 0.002 0.000 0.277 243 C C 3.081 178.123 174.990 0.087 0.000 1.280 243 C CA 0.650 59.709 59.018 0.068 0.000 1.744 243 C CB -1.412 26.364 27.740 0.059 0.000 1.989 243 C HN 0.644 nan 8.230 nan 0.000 0.491 244 A N 0.317 123.191 122.820 0.090 0.000 1.902 244 A HA -0.118 4.203 4.320 0.002 0.000 0.217 244 A C 2.104 179.761 177.584 0.122 0.000 1.181 244 A CA 1.450 53.557 52.037 0.117 0.000 0.623 244 A CB -0.597 18.464 19.000 0.102 0.000 0.818 244 A HN 0.613 nan 8.150 nan 0.000 0.443 245 L N -0.806 120.471 121.223 0.090 0.000 2.141 245 L HA -0.128 4.214 4.340 0.002 0.000 0.209 245 L C 2.317 179.228 176.870 0.068 0.000 1.094 245 L CA 0.788 55.672 54.840 0.074 0.000 0.763 245 L CB -0.361 41.732 42.059 0.057 0.000 0.908 245 L HN 0.367 nan 8.230 nan 0.000 0.437 246 L N -0.899 120.366 121.223 0.069 0.000 2.291 246 L HA -0.051 4.290 4.340 0.002 0.000 0.214 246 L C 1.762 178.668 176.870 0.060 0.000 1.120 246 L CA 0.078 54.952 54.840 0.057 0.000 0.799 246 L CB -0.382 41.709 42.059 0.052 0.000 0.925 246 L HN 0.311 nan 8.230 nan 0.000 0.446 247 S N -1.324 114.433 115.700 0.095 0.000 2.652 247 S HA 0.067 4.538 4.470 0.002 0.000 0.267 247 S C 0.610 175.232 174.600 0.037 0.000 1.201 247 S CA -0.612 57.659 58.200 0.119 0.000 0.996 247 S CB 0.649 64.017 63.200 0.279 0.000 1.054 247 S HN 0.119 nan 8.310 nan 0.000 0.561 248 D N -0.756 119.593 120.400 -0.084 0.000 2.319 248 D HA 0.093 4.734 4.640 0.002 0.000 0.230 248 D C 0.199 176.234 176.300 -0.441 0.000 1.094 248 D CA 0.313 54.140 54.000 -0.288 0.000 0.856 248 D CB -0.227 40.313 40.800 -0.433 0.000 0.915 248 D HN 0.667 nan 8.370 nan 0.000 0.517 249 W N 0.265 121.576 121.300 0.018 0.000 3.197 249 W HA 0.252 4.913 4.660 0.002 0.000 0.274 249 W C 0.739 177.271 176.519 0.021 0.000 1.297 249 W CA -0.163 57.193 57.345 0.019 0.000 1.662 249 W CB 0.455 29.928 29.460 0.021 0.000 1.106 249 W HN -0.165 nan 8.180 nan 0.000 0.663 250 L N 2.631 123.946 121.223 0.154 0.000 2.825 250 L HA 0.250 4.592 4.340 0.002 0.000 0.236 250 L C -1.432 175.460 176.870 0.038 0.000 1.301 250 L CA -1.099 53.801 54.840 0.100 0.000 0.977 250 L CB 0.600 42.718 42.059 0.100 0.000 1.300 250 L HN -0.246 nan 8.230 nan 0.000 0.486 251 P HA -0.006 nan 4.420 nan 0.000 0.236 251 P C 0.884 178.178 177.300 -0.011 0.000 1.177 251 P CA 0.507 63.588 63.100 -0.031 0.000 0.773 251 P CB 0.593 32.244 31.700 -0.082 0.000 0.878 252 A N -0.832 121.992 122.820 0.006 0.000 2.574 252 A HA 0.344 4.665 4.320 0.002 0.000 0.283 252 A C 0.340 177.933 177.584 0.016 0.000 1.270 252 A CA 0.055 52.098 52.037 0.009 0.000 0.945 252 A CB -0.283 18.723 19.000 0.011 0.000 1.127 252 A HN 0.014 nan 8.150 nan 0.000 0.522 253 T N 1.747 116.313 114.554 0.021 0.000 2.791 253 T HA 0.607 4.958 4.350 0.002 0.000 0.288 253 T C -0.413 174.298 174.700 0.018 0.000 0.999 253 T CA -0.116 61.999 62.100 0.024 0.000 0.952 253 T CB 1.261 70.150 68.868 0.036 0.000 0.938 253 T HN 0.368 nan 8.240 nan 0.000 0.444 254 T N -0.471 114.090 114.554 0.011 0.000 2.792 254 T HA 0.627 4.978 4.350 0.002 0.000 0.303 254 T C 0.896 175.594 174.700 -0.003 0.000 1.310 254 T CA -0.321 61.785 62.100 0.009 0.000 1.007 254 T CB 1.393 70.268 68.868 0.011 0.000 1.335 254 T HN 0.849 nan 8.240 nan 0.000 0.504 255 G N 0.647 109.445 108.800 -0.004 0.000 2.203 255 G HA2 -0.184 3.777 3.960 0.002 0.000 0.263 255 G HA3 -0.184 3.777 3.960 0.002 0.000 0.263 255 G C -0.261 174.617 174.900 -0.036 0.000 1.012 255 G CA 0.655 45.741 45.100 -0.024 0.000 0.749 255 G HN 0.922 nan 8.290 nan 0.000 0.512 256 D N -0.836 119.546 120.400 -0.031 0.000 2.467 256 D HA 0.749 5.390 4.640 0.002 0.000 0.245 256 D C 0.154 176.404 176.300 -0.083 0.000 1.038 256 D CA -0.579 53.400 54.000 -0.035 0.000 1.038 256 D CB 1.430 42.228 40.800 -0.003 0.000 1.278 256 D HN 0.122 nan 8.370 nan 0.000 0.564 257 I N 1.668 122.176 120.570 -0.104 0.000 2.466 257 I HA 0.297 4.468 4.170 0.002 0.000 0.289 257 I C -0.515 175.438 176.117 -0.274 0.000 1.026 257 I CA -0.717 60.418 61.300 -0.274 0.000 1.078 257 I CB 2.022 39.764 38.000 -0.430 0.000 1.249 257 I HN 0.122 nan 8.210 nan 0.000 0.429 258 I N 5.998 126.405 120.570 -0.272 0.000 2.377 258 I HA 0.254 4.425 4.170 0.002 0.000 0.293 258 I C -0.722 175.227 176.117 -0.279 0.000 0.987 258 I CA -0.646 60.571 61.300 -0.138 0.000 1.185 258 I CB 1.082 39.073 38.000 -0.016 0.000 1.341 258 I HN 0.445 nan 8.210 nan 0.000 0.455 259 Y N 4.260 124.548 120.300 -0.021 0.000 2.477 259 Y HA 0.431 4.982 4.550 0.002 0.000 0.349 259 Y C 0.803 176.745 175.900 0.071 0.000 0.977 259 Y CA -0.566 57.504 58.100 -0.049 0.000 1.214 259 Y CB 1.075 39.395 38.460 -0.234 0.000 1.124 259 Y HN 0.655 nan 8.280 nan 0.000 0.521 260 A N 3.096 126.009 122.820 0.156 0.000 3.095 260 A HA 0.263 4.585 4.320 0.002 0.000 0.301 260 A C 0.169 177.896 177.584 0.238 0.000 1.432 260 A CA -0.411 51.766 52.037 0.234 0.000 1.140 260 A CB -0.531 18.596 19.000 0.211 0.000 1.174 260 A HN 0.769 nan 8.150 nan 0.000 0.546 261 D N -0.256 120.268 120.400 0.207 0.000 2.594 261 D HA 0.207 4.849 4.640 0.002 0.000 0.256 261 D C 0.869 177.300 176.300 0.217 0.000 1.393 261 D CA 0.497 54.448 54.000 -0.082 0.000 0.797 261 D CB -0.436 40.533 40.800 0.282 0.000 1.110 261 D HN 0.966 nan 8.370 nan 0.000 0.495 262 G N 0.338 109.412 108.800 0.458 0.000 2.162 262 G HA2 -0.127 3.834 3.960 0.002 0.000 0.260 262 G HA3 -0.127 3.834 3.960 0.002 0.000 0.260 262 G C 1.268 176.308 174.900 0.233 0.000 0.976 262 G CA 0.597 45.970 45.100 0.455 0.000 0.655 262 G HN 1.425 nan 8.290 nan 0.000 0.533 263 G N -0.964 107.951 108.800 0.191 0.000 2.162 263 G HA2 0.069 4.030 3.960 0.002 0.000 0.260 263 G HA3 0.069 4.030 3.960 0.002 0.000 0.260 263 G C 1.728 176.581 174.900 -0.078 0.000 0.976 263 G CA 1.367 46.508 45.100 0.069 0.000 0.655 263 G HN 2.106 nan 8.290 nan 0.000 0.533 264 A N 0.574 123.316 122.820 -0.130 0.000 1.917 264 A HA -0.032 4.289 4.320 0.002 0.000 0.219 264 A C 1.836 179.150 177.584 -0.450 0.000 1.182 264 A CA 2.426 54.190 52.037 -0.455 0.000 0.633 264 A CB -0.828 17.482 19.000 -1.150 0.000 0.819 264 A HN 1.705 nan 8.150 nan 0.000 0.448 265 H N -0.970 117.848 119.070 -0.420 0.000 2.545 265 H HA 0.004 4.561 4.556 0.002 0.000 0.282 265 H C 1.560 176.701 175.328 -0.311 0.000 1.020 265 H CA 1.641 57.463 56.048 -0.376 0.000 1.243 265 H CB -0.572 28.981 29.762 -0.350 0.000 1.377 265 H HN 0.438 nan 8.280 nan 0.000 0.581 266 T N -3.177 110.917 114.554 -0.766 0.000 3.129 266 T HA 0.070 4.421 4.350 0.002 0.000 0.251 266 T C 1.405 175.903 174.700 -0.337 0.000 1.117 266 T CA 0.003 61.736 62.100 -0.612 0.000 1.034 266 T CB 0.255 68.820 68.868 -0.505 0.000 0.968 266 T HN 0.336 nan 8.240 nan 0.000 0.526 267 Q N -0.488 119.134 119.800 -0.296 0.000 2.619 267 Q HA 0.426 4.767 4.340 0.002 0.000 0.230 267 Q C 1.448 177.339 176.000 -0.182 0.000 0.871 267 Q CA 0.561 56.236 55.803 -0.212 0.000 0.934 267 Q CB 0.250 28.877 28.738 -0.185 0.000 1.183 267 Q HN 0.371 nan 8.270 nan 0.000 0.631 268 L N -2.021 119.082 121.223 -0.199 0.000 3.046 268 L HA -0.230 4.111 4.340 0.002 0.000 0.428 268 L C -0.797 175.997 176.870 -0.126 0.000 3.389 268 L CA 1.743 56.495 54.840 -0.148 0.000 2.254 268 L CB -0.942 41.048 42.059 -0.115 0.000 2.715 268 L HN 0.250 nan 8.230 nan 0.000 0.833 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502