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 2xwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NGAHLcGGVL VAEQWVLSAA HcLEDAADGK DATA SEQUENCE VQVLLGAHSL SQPEPSKRLY DVLRAVPHPD SQPDTIDHDL LLLQLSEKAT DATA SEQUENCE LGPAVRPLPW QRVDRDVAPG TLcDVAGWGI VNHAGRRPDS LQHVLLPVLD DATA SEQUENCE RATcNRRTHH DGAITERLMc AESNRRDScK GDSGGPLVcG GVLEGVVTSG DATA SEQUENCE SAVcGNRKKP GIYTRVASYA AWIDSVLA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.079 176.117 -0.063 0.000 1.063 1 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 1 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 2 L N 5.507 126.692 121.223 -0.064 0.000 2.325 2 L HA 0.832 5.172 4.340 0.000 0.000 0.279 2 L C 1.161 177.993 176.870 -0.063 0.000 1.054 2 L CA 1.000 55.791 54.840 -0.082 0.000 0.804 2 L CB 1.691 43.680 42.059 -0.116 0.000 1.200 2 L HN 0.897 nan 8.230 nan 0.000 0.436 3 G N 2.676 111.440 108.800 -0.059 0.000 2.198 3 G HA2 -0.200 3.761 3.960 0.000 0.000 0.260 3 G HA3 -0.200 3.761 3.960 0.000 0.000 0.260 3 G C 0.283 175.136 174.900 -0.079 0.000 1.025 3 G CA 0.355 45.424 45.100 -0.052 0.000 0.769 3 G HN 1.172 nan 8.290 nan 0.000 0.507 4 G N -1.175 107.567 108.800 -0.097 0.000 2.890 4 G HA2 0.837 4.797 3.960 0.000 0.000 0.189 4 G HA3 0.837 4.797 3.960 0.000 0.000 0.189 4 G C -0.072 174.746 174.900 -0.137 0.000 1.342 4 G CA -0.052 44.955 45.100 -0.154 0.000 1.026 4 G HN 0.879 nan 8.290 nan 0.000 0.579 5 R N -0.304 120.104 120.500 -0.153 0.000 2.664 5 R HA 0.181 4.521 4.340 0.000 0.000 0.260 5 R C -1.384 174.923 176.300 0.012 0.000 1.062 5 R CA -0.556 55.501 56.100 -0.072 0.000 0.902 5 R CB 1.622 31.869 30.300 -0.088 0.000 1.258 5 R HN 0.635 nan 8.270 nan 0.000 0.465 6 E N 2.314 122.541 120.200 0.044 0.000 2.415 6 E HA 0.233 4.584 4.350 0.000 0.000 0.263 6 E C -0.583 176.121 176.600 0.174 0.000 0.995 6 E CA 0.144 56.593 56.400 0.081 0.000 0.915 6 E CB 0.874 30.623 29.700 0.082 0.000 0.951 6 E HN 0.575 nan 8.360 nan 0.000 0.449 7 A N 4.343 127.278 122.820 0.191 0.000 2.332 7 A HA 0.088 4.408 4.320 0.000 0.000 0.258 7 A C 0.126 177.715 177.584 0.009 0.000 1.087 7 A CA -0.356 51.728 52.037 0.078 0.000 0.802 7 A CB 0.486 19.459 19.000 -0.045 0.000 1.042 7 A HN 0.844 nan 8.150 nan 0.000 0.489 8 E N 0.898 121.014 120.200 -0.140 0.000 2.417 8 E HA 0.325 4.675 4.350 0.000 0.000 0.261 8 E C 0.331 176.707 176.600 -0.374 0.000 1.000 8 E CA -0.101 56.174 56.400 -0.210 0.000 0.919 8 E CB 0.433 30.040 29.700 -0.155 0.000 0.955 8 E HN 0.750 nan 8.360 nan 0.000 0.455 9 A N 5.501 127.929 122.820 -0.654 0.000 2.545 9 A HA -0.037 4.283 4.320 0.000 0.000 0.253 9 A C 0.137 177.415 177.584 -0.510 0.000 1.074 9 A CA 0.393 51.811 52.037 -1.031 0.000 0.760 9 A CB -0.187 18.262 19.000 -0.918 0.000 1.005 9 A HN 1.002 nan 8.150 nan 0.000 0.506 10 H N 0.052 119.045 119.070 -0.127 0.000 3.080 10 H HA -0.266 4.291 4.556 0.001 0.000 0.254 10 H C 1.310 176.586 175.328 -0.087 0.000 1.179 10 H CA 1.093 57.105 56.048 -0.059 0.000 1.144 10 H CB -1.844 27.900 29.762 -0.030 0.000 1.261 10 H HN 1.019 nan 8.280 nan 0.000 0.333 11 A N 0.804 123.581 122.820 -0.072 0.000 2.168 11 A HA 0.030 4.350 4.320 0.000 0.000 0.215 11 A C 1.608 179.129 177.584 -0.105 0.000 1.152 11 A CA 0.674 52.665 52.037 -0.077 0.000 0.716 11 A CB 0.055 18.986 19.000 -0.116 0.000 0.794 11 A HN 0.337 nan 8.150 nan 0.000 0.465 12 R N -0.048 120.331 120.500 -0.202 0.000 2.724 12 R HA 0.204 4.545 4.340 0.000 0.000 0.284 12 R C -2.198 173.779 176.300 -0.538 0.000 1.481 12 R CA -1.445 54.355 56.100 -0.499 0.000 1.652 12 R CB 0.972 30.887 30.300 -0.641 0.000 1.175 12 R HN 0.215 nan 8.270 nan 0.000 0.613 13 P HA -0.146 nan 4.420 nan 0.000 0.239 13 P C 0.294 177.603 177.300 0.016 0.000 1.184 13 P CA 0.835 63.915 63.100 -0.032 0.000 0.760 13 P CB 0.082 31.815 31.700 0.055 0.000 0.884 14 Y N -2.797 117.560 120.300 0.094 0.000 2.517 14 Y HA 0.373 4.923 4.550 0.000 0.000 0.281 14 Y C 1.204 177.174 175.900 0.117 0.000 1.125 14 Y CA -0.955 57.202 58.100 0.095 0.000 1.283 14 Y CB -1.174 37.337 38.460 0.085 0.000 1.042 14 Y HN -0.245 nan 8.280 nan 0.000 0.547 15 M N 2.420 121.933 119.600 -0.145 0.000 2.246 15 M HA 0.432 4.912 4.480 0.000 0.000 0.350 15 M C -0.359 176.086 176.300 0.242 0.000 1.406 15 M CA -0.608 54.718 55.300 0.042 0.000 1.089 15 M CB 0.037 32.557 32.600 -0.134 0.000 1.782 15 M HN 0.342 nan 8.290 nan 0.000 0.457 16 A N 3.708 126.715 122.820 0.311 0.000 2.350 16 A HA 0.715 5.036 4.320 0.000 0.000 0.324 16 A C -0.708 177.117 177.584 0.402 0.000 1.118 16 A CA -0.709 51.507 52.037 0.298 0.000 0.783 16 A CB 1.281 20.398 19.000 0.195 0.000 1.236 16 A HN 0.740 nan 8.150 nan 0.000 0.457 17 S N 1.731 117.562 115.700 0.218 0.000 2.448 17 S HA 0.483 4.954 4.470 0.000 0.000 0.320 17 S C -0.483 174.132 174.600 0.025 0.000 1.071 17 S CA -0.463 57.798 58.200 0.103 0.000 1.113 17 S CB 0.055 63.087 63.200 -0.281 0.000 0.972 17 S HN 0.700 nan 8.310 nan 0.000 0.465 18 V N 6.651 126.559 119.914 -0.009 0.000 2.488 18 V HA 0.358 4.478 4.120 0.000 0.000 0.277 18 V C 0.191 176.198 176.094 -0.145 0.000 1.046 18 V CA -0.138 62.126 62.300 -0.060 0.000 0.986 18 V CB 0.975 32.770 31.823 -0.047 0.000 0.989 18 V HN 0.820 nan 8.190 nan 0.000 0.475 19 Q N 3.821 123.566 119.800 -0.093 0.000 2.375 19 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 19 Q C -1.356 174.604 176.000 -0.066 0.000 1.074 19 Q CA -0.915 54.830 55.803 -0.096 0.000 0.808 19 Q CB 3.157 31.851 28.738 -0.074 0.000 1.327 19 Q HN 0.599 nan 8.270 nan 0.000 0.441 20 L N 2.994 124.179 121.223 -0.063 0.000 2.349 20 L HA 0.422 4.762 4.340 0.000 0.000 0.278 20 L C -0.657 176.193 176.870 -0.033 0.000 0.996 20 L CA -0.011 54.804 54.840 -0.042 0.000 0.825 20 L CB 1.129 43.164 42.059 -0.039 0.000 1.243 20 L HN 0.587 nan 8.230 nan 0.000 0.412 21 N N 4.386 123.070 118.700 -0.027 0.000 2.714 21 N HA -0.224 4.516 4.740 0.000 0.000 0.252 21 N C 0.964 176.458 175.510 -0.026 0.000 1.014 21 N CA 1.285 54.321 53.050 -0.023 0.000 0.735 21 N CB -1.158 37.318 38.487 -0.018 0.000 0.924 21 N HN 1.226 nan 8.380 nan 0.000 0.540 22 G N -2.498 106.282 108.800 -0.033 0.000 2.184 22 G HA2 -0.133 3.827 3.960 0.000 0.000 0.264 22 G HA3 -0.133 3.827 3.960 0.000 0.000 0.264 22 G C 0.157 175.034 174.900 -0.038 0.000 0.975 22 G CA 0.919 45.997 45.100 -0.037 0.000 0.642 22 G HN 1.226 nan 8.290 nan 0.000 0.536 23 A N -0.592 122.208 122.820 -0.034 0.000 2.350 23 A HA 0.719 5.040 4.320 0.000 0.000 0.324 23 A C -0.145 177.424 177.584 -0.025 0.000 1.118 23 A CA 0.018 52.042 52.037 -0.022 0.000 0.783 23 A CB 0.787 19.781 19.000 -0.009 0.000 1.236 23 A HN 1.238 nan 8.150 nan 0.000 0.457 24 H N 1.487 120.494 119.070 -0.105 0.000 3.046 24 H HA 0.256 4.812 4.556 0.000 0.000 0.303 24 H C 0.424 175.731 175.328 -0.036 0.000 1.002 24 H CA 0.570 56.551 56.048 -0.111 0.000 1.460 24 H CB 0.553 30.209 29.762 -0.177 0.000 1.493 24 H HN 0.572 nan 8.280 nan 0.000 0.559 25 L N 4.038 124.949 121.223 -0.519 0.000 2.515 25 L HA 0.338 4.678 4.340 0.000 0.000 0.202 25 L C -0.300 176.325 176.870 -0.407 0.000 1.056 25 L CA 0.626 55.278 54.840 -0.313 0.000 0.847 25 L CB 0.633 42.592 42.059 -0.166 0.000 1.131 25 L HN 0.650 nan 8.230 nan 0.000 0.484 26 c N -0.948 117.305 118.600 -0.577 0.000 3.173 26 c HA 0.741 5.312 4.570 0.000 0.000 0.310 26 c C 0.573 174.624 174.090 -0.066 0.000 1.306 26 c CA -0.873 55.312 56.329 -0.241 0.000 1.426 26 c CB 0.964 43.407 42.510 -0.111 0.000 1.800 26 c HN 0.516 nan 8.230 nan 0.000 0.470 27 G N 0.158 109.078 108.800 0.201 0.000 2.616 27 G HA2 0.628 4.589 3.960 0.000 0.000 0.268 27 G HA3 0.628 4.589 3.960 0.000 0.000 0.268 27 G C -0.119 174.896 174.900 0.191 0.000 1.213 27 G CA 0.428 45.721 45.100 0.323 0.000 0.926 27 G HN 1.395 nan 8.290 nan 0.000 0.523 28 G N -2.574 106.359 108.800 0.221 0.000 2.601 28 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 28 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 28 G C -1.947 173.071 174.900 0.197 0.000 1.456 28 G CA -0.188 45.008 45.100 0.160 0.000 0.804 28 G HN 1.320 nan 8.290 nan 0.000 0.499 29 V N 1.198 121.208 119.914 0.159 0.000 2.531 29 V HA 0.667 4.787 4.120 0.000 0.000 0.301 29 V C -0.667 175.516 176.094 0.149 0.000 1.034 29 V CA -0.939 61.480 62.300 0.199 0.000 0.865 29 V CB 1.376 33.297 31.823 0.163 0.000 0.995 29 V HN 0.919 nan 8.190 nan 0.000 0.424 30 L N 7.400 128.736 121.223 0.188 0.000 2.433 30 L HA 0.306 4.646 4.340 0.000 0.000 0.275 30 L C 0.904 177.855 176.870 0.135 0.000 1.128 30 L CA 1.066 55.990 54.840 0.141 0.000 0.875 30 L CB 1.436 43.576 42.059 0.135 0.000 1.171 30 L HN 0.708 nan 8.230 nan 0.000 0.463 31 V N 2.167 122.146 119.914 0.108 0.000 3.570 31 V HA 0.715 4.836 4.120 0.000 0.000 0.257 31 V C 0.628 176.831 176.094 0.181 0.000 1.272 31 V CA 0.569 62.935 62.300 0.110 0.000 1.079 31 V CB -0.402 31.359 31.823 -0.103 0.000 0.829 31 V HN 0.807 nan 8.190 nan 0.000 0.454 32 A N -0.143 122.783 122.820 0.177 0.000 2.564 32 A HA 0.656 4.976 4.320 0.000 0.000 0.288 32 A C 0.432 178.105 177.584 0.150 0.000 1.164 32 A CA -0.073 52.078 52.037 0.190 0.000 0.712 32 A CB 0.998 20.145 19.000 0.244 0.000 1.303 32 A HN 0.131 nan 8.150 nan 0.000 0.418 33 E N -0.399 119.871 120.200 0.117 0.000 2.338 33 E HA -0.140 4.210 4.350 0.000 0.000 0.197 33 E C 0.760 177.340 176.600 -0.034 0.000 1.007 33 E CA 1.146 57.570 56.400 0.040 0.000 0.849 33 E CB 0.252 29.974 29.700 0.037 0.000 0.774 33 E HN 0.580 nan 8.360 nan 0.000 0.506 34 Q N -0.874 118.921 119.800 -0.008 0.000 2.112 34 Q HA 0.098 4.438 4.340 0.000 0.000 0.222 34 Q C -1.366 174.376 176.000 -0.430 0.000 0.798 34 Q CA -0.272 55.394 55.803 -0.229 0.000 1.060 34 Q CB 0.653 29.235 28.738 -0.260 0.000 1.184 34 Q HN 0.081 nan 8.270 nan 0.000 0.475 35 W N -0.077 121.173 121.300 -0.083 0.000 2.957 35 W HA 0.521 5.180 4.660 -0.000 0.000 0.336 35 W C -0.938 175.539 176.519 -0.070 0.000 1.087 35 W CA -0.646 56.651 57.345 -0.080 0.000 1.235 35 W CB 1.591 31.000 29.460 -0.086 0.000 1.399 35 W HN -0.290 nan 8.180 nan 0.000 0.480 36 V N 4.649 124.665 119.914 0.170 0.000 2.555 36 V HA 0.447 4.568 4.120 0.000 0.000 0.302 36 V C -0.720 175.442 176.094 0.112 0.000 1.038 36 V CA -1.022 61.343 62.300 0.108 0.000 0.887 36 V CB 1.554 33.413 31.823 0.060 0.000 0.991 36 V HN 0.375 nan 8.190 nan 0.000 0.434 37 L N 4.259 125.519 121.223 0.061 0.000 2.322 37 L HA 0.833 5.173 4.340 0.000 0.000 0.279 37 L C 0.066 176.960 176.870 0.040 0.000 1.036 37 L CA 1.106 55.963 54.840 0.028 0.000 0.807 37 L CB 1.740 43.761 42.059 -0.062 0.000 1.226 37 L HN 0.781 nan 8.230 nan 0.000 0.433 38 S N 2.135 117.853 115.700 0.030 0.000 2.929 38 S HA 0.898 5.368 4.470 0.000 0.000 0.311 38 S C -1.404 173.165 174.600 -0.052 0.000 1.213 38 S CA -0.128 58.072 58.200 0.001 0.000 0.908 38 S CB 0.985 64.184 63.200 -0.002 0.000 1.287 38 S HN 0.967 nan 8.310 nan 0.000 0.594 39 A N 0.506 123.242 122.820 -0.140 0.000 2.312 39 A HA 0.772 5.092 4.320 0.000 0.000 0.326 39 A C 0.988 178.410 177.584 -0.270 0.000 1.172 39 A CA 0.164 52.042 52.037 -0.264 0.000 0.821 39 A CB 0.710 19.398 19.000 -0.520 0.000 1.166 39 A HN 1.234 nan 8.150 nan 0.000 0.493 40 A N 1.092 123.800 122.820 -0.187 0.000 1.972 40 A HA -0.134 4.186 4.320 0.000 0.000 0.219 40 A C 1.707 179.243 177.584 -0.080 0.000 1.169 40 A CA 1.710 53.692 52.037 -0.091 0.000 0.635 40 A CB -0.990 17.982 19.000 -0.047 0.000 0.810 40 A HN 1.065 nan 8.150 nan 0.000 0.446 41 H N -2.040 117.013 119.070 -0.028 0.000 2.559 41 H HA -0.036 4.520 4.556 0.001 0.000 0.273 41 H C 1.569 176.886 175.328 -0.018 0.000 1.000 41 H CA 1.105 57.138 56.048 -0.025 0.000 1.195 41 H CB -0.753 28.987 29.762 -0.036 0.000 1.368 41 H HN 0.416 nan 8.280 nan 0.000 0.592 42 c N 1.201 119.666 118.600 -0.225 0.000 2.449 42 c HA -0.011 4.559 4.570 0.000 0.000 0.283 42 c C 1.626 175.698 174.090 -0.030 0.000 1.453 42 c CA -0.076 56.190 56.329 -0.104 0.000 1.779 42 c CB -1.152 41.263 42.510 -0.158 0.000 1.779 42 c HN 0.373 nan 8.230 nan 0.000 0.546 43 L N 1.109 122.324 121.223 -0.013 0.000 2.855 43 L HA 0.134 4.474 4.340 0.000 0.000 0.245 43 L C 1.155 178.042 176.870 0.030 0.000 1.276 43 L CA 1.052 55.898 54.840 0.009 0.000 1.118 43 L CB -1.388 40.679 42.059 0.013 0.000 1.444 43 L HN 0.322 nan 8.230 nan 0.000 0.440 44 E N -0.130 120.097 120.200 0.045 0.000 2.411 44 E HA 0.080 4.431 4.350 0.000 0.000 0.204 44 E C -0.123 176.494 176.600 0.028 0.000 1.059 44 E CA -0.040 56.389 56.400 0.047 0.000 1.112 44 E CB 0.317 30.062 29.700 0.075 0.000 1.168 44 E HN 0.262 nan 8.360 nan 0.000 0.445 45 D N -0.161 120.249 120.400 0.016 0.000 2.542 45 D HA 0.214 4.854 4.640 0.000 0.000 0.252 45 D C 0.744 177.048 176.300 0.007 0.000 1.222 45 D CA -0.207 53.799 54.000 0.009 0.000 0.895 45 D CB 1.481 42.282 40.800 0.002 0.000 1.207 45 D HN 0.094 nan 8.370 nan 0.000 0.558 46 A N 3.838 126.663 122.820 0.009 0.000 1.863 46 A HA 0.198 4.518 4.320 0.000 0.000 0.218 46 A C 0.974 178.562 177.584 0.006 0.000 1.233 46 A CA 2.015 54.057 52.037 0.009 0.000 0.655 46 A CB -0.670 18.336 19.000 0.009 0.000 0.839 46 A HN 1.623 nan 8.150 nan 0.000 0.454 47 A N -2.674 120.148 122.820 0.003 0.000 2.320 47 A HA 0.384 4.704 4.320 0.000 0.000 0.644 47 A C 0.161 177.745 177.584 0.001 0.000 0.171 47 A CA 0.604 52.642 52.037 0.001 0.000 0.247 47 A CB -1.588 17.412 19.000 0.000 0.000 3.713 47 A HN 1.271 nan 8.150 nan 0.000 0.532 48 D N -1.269 119.130 120.400 -0.000 0.000 3.028 48 D HA -0.122 4.518 4.640 0.000 0.000 0.211 48 D C 0.760 177.057 176.300 -0.004 0.000 1.136 48 D CA 3.573 57.572 54.000 -0.001 0.000 0.987 48 D CB -1.073 39.728 40.800 0.000 0.000 1.128 48 D HN 2.265 nan 8.370 nan 0.000 0.406 49 G N -0.285 108.512 108.800 -0.005 0.000 2.596 49 G HA2 0.367 4.327 3.960 0.000 0.000 0.300 49 G HA3 0.367 4.327 3.960 0.000 0.000 0.300 49 G C -1.241 173.653 174.900 -0.011 0.000 1.370 49 G CA -0.901 44.193 45.100 -0.009 0.000 1.170 49 G HN 0.149 nan 8.290 nan 0.000 0.594 50 K N 1.997 122.389 120.400 -0.013 0.000 2.378 50 K HA 0.412 4.732 4.320 0.000 0.000 0.288 50 K C 0.083 176.672 176.600 -0.019 0.000 1.057 50 K CA -0.250 56.028 56.287 -0.015 0.000 0.971 50 K CB 0.598 33.088 32.500 -0.017 0.000 0.975 50 K HN 0.215 nan 8.250 nan 0.000 0.475 51 V N 5.116 125.019 119.914 -0.017 0.000 2.439 51 V HA 0.276 4.396 4.120 0.000 0.000 0.282 51 V C -0.166 175.919 176.094 -0.015 0.000 1.039 51 V CA -0.524 61.764 62.300 -0.019 0.000 0.913 51 V CB 1.341 33.155 31.823 -0.016 0.000 0.983 51 V HN 0.844 nan 8.190 nan 0.000 0.460 52 Q N 1.958 121.749 119.800 -0.015 0.000 2.511 52 Q HA 0.732 5.072 4.340 0.000 0.000 0.289 52 Q C -1.576 174.431 176.000 0.011 0.000 1.021 52 Q CA -0.760 55.044 55.803 0.001 0.000 0.785 52 Q CB 3.153 31.886 28.738 -0.009 0.000 1.472 52 Q HN 0.639 nan 8.270 nan 0.000 0.411 53 V N 1.438 121.385 119.914 0.055 0.000 2.483 53 V HA 0.558 4.678 4.120 0.000 0.000 0.297 53 V C -1.643 174.527 176.094 0.126 0.000 1.027 53 V CA -0.779 61.564 62.300 0.072 0.000 0.855 53 V CB 1.390 33.251 31.823 0.063 0.000 0.995 53 V HN 0.684 nan 8.190 nan 0.000 0.424 54 L N 7.434 128.696 121.223 0.064 0.000 2.313 54 L HA 0.581 4.921 4.340 0.000 0.000 0.282 54 L C -0.541 176.407 176.870 0.130 0.000 1.092 54 L CA 0.457 55.334 54.840 0.062 0.000 0.831 54 L CB 0.555 42.584 42.059 -0.050 0.000 1.159 54 L HN 0.730 nan 8.230 nan 0.000 0.442 55 L N 4.533 125.877 121.223 0.202 0.000 2.322 55 L HA 0.612 4.952 4.340 0.000 0.000 0.269 55 L C 1.147 178.131 176.870 0.190 0.000 1.012 55 L CA -0.505 54.463 54.840 0.214 0.000 0.815 55 L CB 1.654 43.864 42.059 0.251 0.000 1.295 55 L HN 0.766 nan 8.230 nan 0.000 0.438 56 G N 1.204 110.121 108.800 0.195 0.000 2.160 56 G HA2 -0.190 3.770 3.960 0.000 0.000 0.251 56 G HA3 -0.190 3.770 3.960 0.000 0.000 0.251 56 G C 0.082 175.156 174.900 0.291 0.000 1.008 56 G CA 0.230 45.443 45.100 0.188 0.000 0.724 56 G HN 0.907 nan 8.290 nan 0.000 0.514 57 A N -0.933 122.079 122.820 0.320 0.000 2.312 57 A HA 0.838 5.159 4.320 0.000 0.000 0.328 57 A C 0.639 178.481 177.584 0.430 0.000 1.158 57 A CA 0.460 52.698 52.037 0.335 0.000 0.821 57 A CB 0.985 20.079 19.000 0.158 0.000 1.170 57 A HN 0.625 nan 8.150 nan 0.000 0.490 58 H N 0.929 120.123 119.070 0.208 0.000 2.258 58 H HA 0.208 4.764 4.556 0.000 0.000 0.250 58 H C 0.592 176.088 175.328 0.279 0.000 0.908 58 H CA 0.944 57.059 56.048 0.113 0.000 1.096 58 H CB 0.501 30.096 29.762 -0.278 0.000 1.422 58 H HN 0.650 nan 8.280 nan 0.000 0.469 59 S N 0.937 116.726 115.700 0.148 0.000 2.499 59 S HA 0.221 4.692 4.470 0.000 0.000 0.279 59 S C 1.313 175.916 174.600 0.006 0.000 1.219 59 S CA -0.671 57.571 58.200 0.069 0.000 1.062 59 S CB 1.029 64.278 63.200 0.082 0.000 0.978 59 S HN 0.392 nan 8.310 nan 0.000 0.489 60 L N 3.994 125.156 121.223 -0.101 0.000 2.217 60 L HA -0.001 4.339 4.340 0.000 0.000 0.211 60 L C 2.446 179.244 176.870 -0.119 0.000 1.107 60 L CA 1.240 55.941 54.840 -0.232 0.000 0.783 60 L CB -0.394 41.450 42.059 -0.359 0.000 0.919 60 L HN 0.879 nan 8.230 nan 0.000 0.442 61 S N -2.734 112.930 115.700 -0.061 0.000 2.514 61 S HA 0.119 4.589 4.470 0.000 0.000 0.223 61 S C 0.855 175.447 174.600 -0.012 0.000 1.046 61 S CA -0.528 57.650 58.200 -0.037 0.000 0.914 61 S CB 0.181 63.365 63.200 -0.027 0.000 0.807 61 S HN 0.232 nan 8.310 nan 0.000 0.497 62 Q N 2.234 122.038 119.800 0.008 0.000 2.230 62 Q HA 0.461 4.802 4.340 0.000 0.000 0.248 62 Q C -2.896 173.125 176.000 0.035 0.000 0.915 62 Q CA -2.364 53.454 55.803 0.024 0.000 0.900 62 Q CB 0.353 29.115 28.738 0.040 0.000 1.229 62 Q HN 0.182 nan 8.270 nan 0.000 0.439 63 P HA 0.073 nan 4.420 nan 0.000 0.267 63 P C -1.047 176.284 177.300 0.051 0.000 1.205 63 P CA 0.298 63.415 63.100 0.029 0.000 0.765 63 P CB 0.521 32.231 31.700 0.018 0.000 0.828 64 E N 3.702 123.934 120.200 0.053 0.000 2.308 64 E HA 0.214 4.565 4.350 0.000 0.000 0.275 64 E C -1.949 174.665 176.600 0.023 0.000 0.890 64 E CA -1.680 54.761 56.400 0.070 0.000 0.754 64 E CB 1.309 31.102 29.700 0.153 0.000 1.207 64 E HN 0.195 nan 8.360 nan 0.000 0.426 65 P HA -0.216 nan 4.420 nan 0.000 0.216 65 P C 1.235 178.510 177.300 -0.041 0.000 1.150 65 P CA 1.296 64.380 63.100 -0.027 0.000 0.843 65 P CB 0.210 31.888 31.700 -0.038 0.000 0.787 66 S N -2.179 113.476 115.700 -0.075 0.000 2.528 66 S HA 0.067 4.537 4.470 0.000 0.000 0.219 66 S C 0.820 175.420 174.600 -0.000 0.000 0.985 66 S CA -0.118 58.038 58.200 -0.074 0.000 0.914 66 S CB -0.601 62.478 63.200 -0.202 0.000 0.776 66 S HN 0.050 nan 8.310 nan 0.000 0.526 67 K N 1.867 122.282 120.400 0.025 0.000 2.451 67 K HA 0.253 4.573 4.320 0.000 0.000 0.280 67 K C -0.060 176.538 176.600 -0.003 0.000 1.020 67 K CA 0.154 56.467 56.287 0.042 0.000 1.008 67 K CB 0.330 32.855 32.500 0.040 0.000 0.917 67 K HN 0.084 nan 8.250 nan 0.000 0.478 68 R N 3.723 124.221 120.500 -0.004 0.000 2.508 68 R HA 0.246 4.587 4.340 0.000 0.000 0.283 68 R C -1.490 174.701 176.300 -0.181 0.000 1.120 68 R CA -0.548 55.473 56.100 -0.132 0.000 0.958 68 R CB 0.944 31.158 30.300 -0.143 0.000 1.215 68 R HN 0.587 nan 8.270 nan 0.000 0.427 69 L N 4.692 125.767 121.223 -0.247 0.000 2.290 69 L HA 0.393 4.733 4.340 0.000 0.000 0.284 69 L C -0.858 175.808 176.870 -0.340 0.000 1.078 69 L CA -0.452 54.281 54.840 -0.179 0.000 0.815 69 L CB 0.654 42.645 42.059 -0.114 0.000 1.162 69 L HN 0.535 nan 8.230 nan 0.000 0.435 70 Y N 1.985 122.265 120.300 -0.033 0.000 2.364 70 Y HA 0.251 4.801 4.550 0.000 0.000 0.340 70 Y C 0.437 176.307 175.900 -0.050 0.000 0.975 70 Y CA -0.960 57.115 58.100 -0.042 0.000 1.089 70 Y CB 1.354 39.786 38.460 -0.046 0.000 1.192 70 Y HN 0.525 nan 8.280 nan 0.000 0.454 71 D N 1.685 122.128 120.400 0.072 0.000 2.361 71 D HA 0.197 4.838 4.640 0.000 0.000 0.239 71 D C -0.708 175.601 176.300 0.015 0.000 1.200 71 D CA 0.175 54.190 54.000 0.025 0.000 0.915 71 D CB 1.785 42.584 40.800 -0.002 0.000 1.170 71 D HN 0.166 nan 8.370 nan 0.000 0.444 72 V N 2.627 122.531 119.914 -0.017 0.000 2.378 72 V HA -0.003 4.118 4.120 0.000 0.000 0.288 72 V C 1.050 177.105 176.094 -0.065 0.000 1.016 72 V CA -0.511 61.758 62.300 -0.052 0.000 0.840 72 V CB 1.602 33.401 31.823 -0.040 0.000 0.994 72 V HN 0.373 nan 8.190 nan 0.000 0.431 73 L N 4.711 125.870 121.223 -0.108 0.000 2.056 73 L HA 0.080 4.420 4.340 0.000 0.000 0.207 73 L C 1.127 177.952 176.870 -0.074 0.000 1.078 73 L CA 1.623 56.404 54.840 -0.098 0.000 0.749 73 L CB -0.470 41.504 42.059 -0.142 0.000 0.901 73 L HN 0.783 nan 8.230 nan 0.000 0.433 74 R N -1.757 118.687 120.500 -0.092 0.000 2.535 74 R HA 0.709 5.049 4.340 0.000 0.000 0.274 74 R C -1.067 175.242 176.300 0.016 0.000 1.090 74 R CA -0.456 55.631 56.100 -0.022 0.000 0.930 74 R CB 1.058 31.368 30.300 0.016 0.000 1.223 74 R HN -0.097 nan 8.270 nan 0.000 0.441 75 A N 2.549 125.398 122.820 0.049 0.000 2.252 75 A HA 0.546 4.867 4.320 0.000 0.000 0.309 75 A C -0.374 177.288 177.584 0.129 0.000 1.285 75 A CA -0.749 51.338 52.037 0.083 0.000 0.900 75 A CB 0.919 19.952 19.000 0.054 0.000 1.157 75 A HN 0.457 nan 8.150 nan 0.000 0.536 76 V N 6.365 126.396 119.914 0.194 0.000 2.257 76 V HA 0.291 4.412 4.120 0.000 0.000 0.269 76 V C -2.165 174.113 176.094 0.307 0.000 1.040 76 V CA -1.430 61.008 62.300 0.231 0.000 0.813 76 V CB 0.824 32.776 31.823 0.214 0.000 1.065 76 V HN 0.810 nan 8.190 nan 0.000 0.457 77 P HA 0.093 nan 4.420 nan 0.000 0.274 77 P C -0.221 177.181 177.300 0.170 0.000 1.231 77 P CA -0.276 62.927 63.100 0.173 0.000 0.790 77 P CB 0.612 32.362 31.700 0.085 0.000 0.951 78 H N 4.761 123.696 119.070 -0.225 0.000 3.046 78 H HA 0.015 4.571 4.556 0.000 0.000 0.303 78 H C -1.193 173.958 175.328 -0.295 0.000 1.002 78 H CA -1.108 54.532 56.048 -0.681 0.000 1.460 78 H CB 0.371 29.515 29.762 -1.029 0.000 1.493 78 H HN 0.232 nan 8.280 nan 0.000 0.559 79 P HA -0.150 nan 4.420 nan 0.000 0.218 79 P C 0.613 177.946 177.300 0.054 0.000 1.146 79 P CA 1.101 64.186 63.100 -0.026 0.000 0.813 79 P CB 0.455 32.120 31.700 -0.059 0.000 0.778 80 D N -0.351 120.165 120.400 0.194 0.000 2.340 80 D HA 0.003 4.644 4.640 0.000 0.000 0.220 80 D C 0.695 177.059 176.300 0.106 0.000 1.039 80 D CA 0.329 54.378 54.000 0.081 0.000 0.866 80 D CB -0.009 40.709 40.800 -0.136 0.000 0.913 80 D HN 0.263 nan 8.370 nan 0.000 0.523 81 S N 0.138 115.885 115.700 0.079 0.000 2.564 81 S HA 0.250 4.721 4.470 0.000 0.000 0.278 81 S C 0.091 174.714 174.600 0.039 0.000 1.333 81 S CA -0.434 57.785 58.200 0.031 0.000 1.048 81 S CB 1.845 65.037 63.200 -0.015 0.000 0.900 81 S HN 0.019 nan 8.310 nan 0.000 0.505 82 Q N 1.714 121.530 119.800 0.026 0.000 2.375 82 Q HA 0.375 4.715 4.340 0.000 0.000 0.271 82 Q C -1.907 174.100 176.000 0.011 0.000 1.074 82 Q CA -2.398 53.417 55.803 0.020 0.000 0.808 82 Q CB 2.295 31.044 28.738 0.019 0.000 1.327 82 Q HN 0.503 nan 8.270 nan 0.000 0.441 83 P HA -0.161 nan 4.420 nan 0.000 0.225 83 P C 0.024 177.319 177.300 -0.009 0.000 1.148 83 P CA 1.290 64.398 63.100 0.013 0.000 0.779 83 P CB 0.321 32.030 31.700 0.014 0.000 0.780 84 D N -1.394 118.998 120.400 -0.014 0.000 2.398 84 D HA 0.016 4.656 4.640 0.000 0.000 0.210 84 D C 0.509 176.785 176.300 -0.039 0.000 1.094 84 D CA 0.015 53.999 54.000 -0.026 0.000 0.839 84 D CB -0.585 40.205 40.800 -0.017 0.000 0.963 84 D HN 0.131 nan 8.370 nan 0.000 0.506 85 T N -1.907 112.621 114.554 -0.043 0.000 2.942 85 T HA 0.523 4.874 4.350 0.000 0.000 0.289 85 T C 1.201 175.849 174.700 -0.087 0.000 1.044 85 T CA -1.028 61.034 62.100 -0.064 0.000 1.023 85 T CB 1.499 70.329 68.868 -0.064 0.000 1.123 85 T HN 0.128 nan 8.240 nan 0.000 0.512 86 I N -2.265 118.236 120.570 -0.115 0.000 3.883 86 I HA 0.356 4.526 4.170 0.000 0.000 0.326 86 I C -0.540 175.472 176.117 -0.175 0.000 1.283 86 I CA -0.488 60.734 61.300 -0.130 0.000 1.161 86 I CB -0.076 37.836 38.000 -0.145 0.000 1.012 86 I HN 0.328 nan 8.210 nan 0.000 0.421 87 D N 1.958 122.212 120.400 -0.243 0.000 2.255 87 D HA 0.151 4.792 4.640 0.000 0.000 0.249 87 D C 0.119 176.106 176.300 -0.522 0.000 1.078 87 D CA -0.013 53.692 54.000 -0.491 0.000 0.896 87 D CB 0.441 40.834 40.800 -0.678 0.000 1.194 87 D HN 0.394 nan 8.370 nan 0.000 0.429 88 H N -0.766 118.172 119.070 -0.219 0.000 2.791 88 H HA -0.195 4.361 4.556 0.000 0.000 0.302 88 H C -0.274 174.712 175.328 -0.570 0.000 1.198 88 H CA 0.445 56.141 56.048 -0.587 0.000 1.145 88 H CB -1.167 28.167 29.762 -0.714 0.000 1.385 88 H HN 0.239 nan 8.280 nan 0.000 0.409 89 D N 1.191 121.393 120.400 -0.329 0.000 2.801 89 D HA 0.249 4.889 4.640 0.000 0.000 0.232 89 D C -0.248 175.918 176.300 -0.224 0.000 1.128 89 D CA 0.045 53.929 54.000 -0.194 0.000 1.003 89 D CB -0.162 40.592 40.800 -0.077 0.000 1.110 89 D HN 0.443 nan 8.370 nan 0.000 0.477 90 L N 1.297 122.349 121.223 -0.284 0.000 2.354 90 L HA 0.587 4.927 4.340 0.000 0.000 0.269 90 L C -0.869 175.986 176.870 -0.024 0.000 1.005 90 L CA -1.370 53.358 54.840 -0.186 0.000 0.819 90 L CB 2.165 44.068 42.059 -0.260 0.000 1.311 90 L HN 0.054 nan 8.230 nan 0.000 0.423 91 L N 3.047 124.323 121.223 0.088 0.000 2.438 91 L HA 0.590 4.930 4.340 0.000 0.000 0.270 91 L C -1.631 175.362 176.870 0.204 0.000 0.972 91 L CA -0.026 54.912 54.840 0.164 0.000 0.831 91 L CB 1.781 43.871 42.059 0.052 0.000 1.273 91 L HN 0.438 nan 8.230 nan 0.000 0.405 92 L N 5.761 127.147 121.223 0.272 0.000 2.317 92 L HA 0.595 4.935 4.340 0.000 0.000 0.281 92 L C -0.979 176.084 176.870 0.321 0.000 1.024 92 L CA -0.536 54.442 54.840 0.231 0.000 0.810 92 L CB 1.690 43.757 42.059 0.013 0.000 1.240 92 L HN 0.569 nan 8.230 nan 0.000 0.427 93 L N 3.718 125.122 121.223 0.302 0.000 2.349 93 L HA 0.447 4.787 4.340 0.000 0.000 0.278 93 L C -0.360 176.416 176.870 -0.156 0.000 0.996 93 L CA -0.364 54.536 54.840 0.100 0.000 0.825 93 L CB 1.821 43.898 42.059 0.031 0.000 1.243 93 L HN 0.572 nan 8.230 nan 0.000 0.412 94 Q N 3.548 122.982 119.800 -0.610 0.000 2.274 94 Q HA 0.475 4.816 4.340 0.000 0.000 0.256 94 Q C -0.860 174.794 176.000 -0.576 0.000 0.927 94 Q CA -0.581 54.497 55.803 -1.208 0.000 0.939 94 Q CB 1.239 29.050 28.738 -1.545 0.000 1.201 94 Q HN 0.569 nan 8.270 nan 0.000 0.426 95 L N 2.112 123.031 121.223 -0.506 0.000 2.436 95 L HA 0.070 4.410 4.340 0.000 0.000 0.265 95 L C 1.751 178.499 176.870 -0.203 0.000 1.168 95 L CA -0.150 54.523 54.840 -0.279 0.000 0.815 95 L CB 0.884 42.739 42.059 -0.339 0.000 1.109 95 L HN 0.852 nan 8.230 nan 0.000 0.462 96 S N 0.434 116.097 115.700 -0.060 0.000 2.420 96 S HA -0.145 4.326 4.470 0.000 0.000 0.237 96 S C 0.379 174.967 174.600 -0.019 0.000 1.023 96 S CA 1.004 59.187 58.200 -0.028 0.000 0.991 96 S CB -0.451 62.764 63.200 0.024 0.000 0.792 96 S HN 0.802 nan 8.310 nan 0.000 0.488 97 E N -0.365 119.843 120.200 0.014 0.000 2.390 97 E HA 0.441 4.791 4.350 0.000 0.000 0.280 97 E C -1.726 174.847 176.600 -0.046 0.000 0.992 97 E CA -1.303 55.102 56.400 0.007 0.000 0.790 97 E CB 0.881 30.625 29.700 0.072 0.000 1.248 97 E HN -0.008 nan 8.360 nan 0.000 0.447 98 K N 0.844 121.213 120.400 -0.052 0.000 2.524 98 K HA 0.223 4.544 4.320 0.000 0.000 0.279 98 K C 0.099 176.657 176.600 -0.070 0.000 0.993 98 K CA 0.429 56.670 56.287 -0.077 0.000 1.030 98 K CB 0.442 32.927 32.500 -0.025 0.000 0.891 98 K HN 0.557 nan 8.250 nan 0.000 0.488 99 A N 2.788 125.507 122.820 -0.168 0.000 2.445 99 A HA 0.091 4.412 4.320 0.000 0.000 0.242 99 A C -0.047 177.552 177.584 0.025 0.000 1.075 99 A CA -0.222 51.713 52.037 -0.171 0.000 0.777 99 A CB 0.236 19.081 19.000 -0.259 0.000 1.013 99 A HN 0.655 nan 8.150 nan 0.000 0.493 100 T N 3.708 118.343 114.554 0.134 0.000 2.752 100 T HA 0.381 4.731 4.350 0.000 0.000 0.295 100 T C 0.229 174.973 174.700 0.074 0.000 0.923 100 T CA 0.207 62.367 62.100 0.099 0.000 1.112 100 T CB -0.320 68.613 68.868 0.109 0.000 0.884 100 T HN 0.396 nan 8.240 nan 0.000 0.525 101 L N 2.896 124.149 121.223 0.050 0.000 2.399 101 L HA 0.768 5.109 4.340 0.000 0.000 0.266 101 L C 1.020 177.912 176.870 0.038 0.000 1.114 101 L CA -0.381 54.486 54.840 0.046 0.000 0.804 101 L CB 0.966 43.050 42.059 0.041 0.000 1.146 101 L HN 0.819 nan 8.230 nan 0.000 0.451 102 G N 0.775 109.596 108.800 0.035 0.000 2.490 102 G HA2 0.303 4.263 3.960 0.000 0.000 0.308 102 G HA3 0.303 4.263 3.960 0.000 0.000 0.308 102 G C -2.609 172.303 174.900 0.020 0.000 1.286 102 G CA -0.312 44.800 45.100 0.020 0.000 0.825 102 G HN 0.336 nan 8.290 nan 0.000 0.479 103 P HA 0.027 nan 4.420 nan 0.000 0.220 103 P C 1.287 178.595 177.300 0.012 0.000 1.148 103 P CA 1.824 64.929 63.100 0.008 0.000 0.803 103 P CB 0.281 31.976 31.700 -0.007 0.000 0.782 104 A N -0.905 121.907 122.820 -0.014 0.000 2.348 104 A HA 0.325 4.646 4.320 0.000 0.000 0.224 104 A C 0.601 178.218 177.584 0.056 0.000 1.227 104 A CA 0.172 52.209 52.037 0.001 0.000 0.885 104 A CB 0.342 19.228 19.000 -0.190 0.000 0.933 104 A HN 0.057 nan 8.150 nan 0.000 0.506 105 V N 1.480 121.427 119.914 0.055 0.000 2.445 105 V HA 0.459 4.579 4.120 0.000 0.000 0.283 105 V C -0.821 175.321 176.094 0.080 0.000 1.014 105 V CA -0.609 61.739 62.300 0.079 0.000 0.852 105 V CB 1.004 32.878 31.823 0.085 0.000 1.021 105 V HN 0.478 nan 8.190 nan 0.000 0.435 106 R N 4.102 124.667 120.500 0.107 0.000 2.626 106 R HA 0.544 4.884 4.340 0.000 0.000 0.274 106 R C -3.124 173.272 176.300 0.160 0.000 1.031 106 R CA -1.912 54.257 56.100 0.115 0.000 0.898 106 R CB 2.876 33.241 30.300 0.109 0.000 1.222 106 R HN 0.317 nan 8.270 nan 0.000 0.455 107 P HA 0.087 nan 4.420 nan 0.000 0.272 107 P C -0.941 176.450 177.300 0.152 0.000 1.223 107 P CA -0.558 62.633 63.100 0.151 0.000 0.784 107 P CB 0.577 32.353 31.700 0.126 0.000 0.923 108 L N 4.668 125.969 121.223 0.129 0.000 2.307 108 L HA 0.546 4.887 4.340 0.000 0.000 0.284 108 L C -2.469 174.452 176.870 0.085 0.000 1.023 108 L CA -2.505 52.346 54.840 0.019 0.000 0.810 108 L CB 0.909 42.788 42.059 -0.300 0.000 1.231 108 L HN 0.231 nan 8.230 nan 0.000 0.423 109 P HA 0.076 nan 4.420 nan 0.000 0.264 109 P C -1.341 176.016 177.300 0.095 0.000 1.193 109 P CA 0.062 63.182 63.100 0.034 0.000 0.763 109 P CB 0.093 31.775 31.700 -0.030 0.000 0.810 110 W N 1.969 123.244 121.300 -0.041 0.000 2.736 110 W HA 0.609 5.269 4.660 0.000 0.000 0.355 110 W C -0.832 175.678 176.519 -0.015 0.000 1.102 110 W CA -1.180 56.145 57.345 -0.032 0.000 1.164 110 W CB 0.244 29.694 29.460 -0.016 0.000 1.422 110 W HN 0.178 nan 8.180 nan 0.000 0.572 111 Q N 2.210 122.124 119.800 0.190 0.000 2.288 111 Q HA 0.164 4.504 4.340 0.000 0.000 0.258 111 Q C 1.050 177.041 176.000 -0.015 0.000 0.957 111 Q CA 0.273 56.092 55.803 0.027 0.000 0.919 111 Q CB 1.332 30.125 28.738 0.091 0.000 1.185 111 Q HN 0.578 nan 8.270 nan 0.000 0.408 112 R N 3.110 123.496 120.500 -0.189 0.000 2.279 112 R HA 0.179 4.519 4.340 0.000 0.000 0.195 112 R C -0.286 175.983 176.300 -0.052 0.000 0.905 112 R CA 0.643 56.631 56.100 -0.186 0.000 1.044 112 R CB 0.561 30.650 30.300 -0.351 0.000 1.056 112 R HN 0.498 nan 8.270 nan 0.000 0.535 113 V N 1.137 121.024 119.914 -0.045 0.000 2.432 113 V HA 0.255 4.376 4.120 0.000 0.000 0.271 113 V C -0.421 175.679 176.094 0.010 0.000 1.046 113 V CA -0.726 61.562 62.300 -0.019 0.000 0.945 113 V CB 1.357 33.162 31.823 -0.029 0.000 0.992 113 V HN 0.032 nan 8.190 nan 0.000 0.471 114 D N 5.459 125.869 120.400 0.015 0.000 2.600 114 D HA 0.144 4.784 4.640 0.000 0.000 0.226 114 D C 0.376 176.685 176.300 0.015 0.000 1.119 114 D CA 0.103 54.117 54.000 0.023 0.000 1.051 114 D CB -0.039 40.770 40.800 0.015 0.000 1.106 114 D HN 0.834 nan 8.370 nan 0.000 0.491 115 R N 1.439 121.950 120.500 0.018 0.000 2.803 115 R HA 0.410 4.750 4.340 0.000 0.000 0.276 115 R C -0.930 175.382 176.300 0.021 0.000 0.978 115 R CA -0.576 55.532 56.100 0.014 0.000 0.939 115 R CB 0.876 31.180 30.300 0.007 0.000 1.179 115 R HN -0.104 nan 8.270 nan 0.000 0.472 116 D N 1.035 121.447 120.400 0.019 0.000 2.362 116 D HA 0.143 4.783 4.640 0.000 0.000 0.242 116 D C -0.100 176.211 176.300 0.018 0.000 1.132 116 D CA -0.239 53.775 54.000 0.023 0.000 0.907 116 D CB 1.260 42.073 40.800 0.022 0.000 1.195 116 D HN 0.251 nan 8.370 nan 0.000 0.429 117 V N 1.611 121.536 119.914 0.019 0.000 2.572 117 V HA 0.246 4.366 4.120 0.000 0.000 0.291 117 V C 0.734 176.833 176.094 0.008 0.000 1.039 117 V CA -0.811 61.495 62.300 0.009 0.000 1.055 117 V CB 0.796 32.620 31.823 0.001 0.000 0.969 117 V HN 0.664 nan 8.190 nan 0.000 0.482 118 A N 8.950 131.773 122.820 0.005 0.000 2.545 118 A HA 0.298 4.618 4.320 0.000 0.000 0.253 118 A C -1.847 175.741 177.584 0.006 0.000 1.074 118 A CA -0.807 51.234 52.037 0.006 0.000 0.760 118 A CB -0.546 18.456 19.000 0.004 0.000 1.005 118 A HN 0.693 nan 8.150 nan 0.000 0.506 119 P HA 0.174 nan 4.420 nan 0.000 0.263 119 P C 0.965 178.271 177.300 0.010 0.000 1.195 119 P CA 1.541 64.649 63.100 0.013 0.000 0.762 119 P CB 0.689 32.401 31.700 0.020 0.000 0.799 120 G N 2.092 110.896 108.800 0.007 0.000 2.231 120 G HA2 -0.176 3.785 3.960 0.000 0.000 0.206 120 G HA3 -0.176 3.785 3.960 0.000 0.000 0.206 120 G C 0.229 175.129 174.900 0.000 0.000 0.996 120 G CA -0.225 44.877 45.100 0.005 0.000 0.645 120 G HN 0.578 nan 8.290 nan 0.000 0.498 121 T N 2.232 116.784 114.554 -0.003 0.000 2.916 121 T HA 0.457 4.807 4.350 0.000 0.000 0.303 121 T C 0.716 175.408 174.700 -0.013 0.000 1.025 121 T CA 0.202 62.298 62.100 -0.007 0.000 1.142 121 T CB 1.090 69.952 68.868 -0.010 0.000 0.947 121 T HN 0.313 nan 8.240 nan 0.000 0.544 122 L N 3.634 124.852 121.223 -0.009 0.000 2.278 122 L HA 0.323 4.663 4.340 0.000 0.000 0.287 122 L C -0.048 176.813 176.870 -0.015 0.000 1.072 122 L CA -0.642 54.192 54.840 -0.010 0.000 0.819 122 L CB 0.273 42.332 42.059 0.001 0.000 1.176 122 L HN 0.723 nan 8.230 nan 0.000 0.435 123 c N 1.836 120.416 118.600 -0.033 0.000 2.529 123 c HA 0.377 4.948 4.570 0.000 0.000 0.329 123 c C 0.116 174.191 174.090 -0.024 0.000 1.194 123 c CA -0.882 55.421 56.329 -0.043 0.000 1.779 123 c CB 1.645 44.098 42.510 -0.095 0.000 2.322 123 c HN 0.683 nan 8.230 nan 0.000 0.500 124 D N 0.653 121.058 120.400 0.008 0.000 2.280 124 D HA 0.492 5.132 4.640 0.000 0.000 0.236 124 D C -0.841 175.494 176.300 0.059 0.000 1.082 124 D CA 0.030 54.069 54.000 0.065 0.000 0.834 124 D CB 1.249 42.113 40.800 0.107 0.000 1.100 124 D HN 0.411 nan 8.370 nan 0.000 0.486 125 V N 3.090 123.042 119.914 0.063 0.000 2.540 125 V HA 0.880 5.001 4.120 0.000 0.000 0.302 125 V C -1.018 175.125 176.094 0.083 0.000 1.035 125 V CA -0.324 62.023 62.300 0.078 0.000 0.873 125 V CB 1.104 32.980 31.823 0.087 0.000 0.992 125 V HN 0.717 nan 8.190 nan 0.000 0.428 126 A N 4.397 127.257 122.820 0.066 0.000 2.423 126 A HA 1.087 5.407 4.320 0.000 0.000 0.304 126 A C 0.032 177.557 177.584 -0.099 0.000 1.104 126 A CA -0.083 51.936 52.037 -0.031 0.000 0.757 126 A CB 1.956 20.908 19.000 -0.080 0.000 1.313 126 A HN 2.134 nan 8.150 nan 0.000 0.423 127 G N -1.061 107.583 108.800 -0.260 0.000 2.356 127 G HA2 0.412 4.372 3.960 0.000 0.000 0.294 127 G HA3 0.412 4.372 3.960 0.000 0.000 0.294 127 G C -0.902 173.763 174.900 -0.392 0.000 1.423 127 G CA -0.563 44.382 45.100 -0.258 0.000 0.806 127 G HN 0.714 nan 8.290 nan 0.000 0.527 128 W N 1.190 122.404 121.300 -0.144 0.000 3.067 128 W HA 0.382 5.042 4.660 0.000 0.000 0.417 128 W C 1.085 177.488 176.519 -0.193 0.000 1.029 128 W CA -0.247 56.910 57.345 -0.315 0.000 1.992 128 W CB 0.844 29.855 29.460 -0.749 0.000 1.122 128 W HN 0.791 nan 8.180 nan 0.000 0.681 129 G N 1.405 110.275 108.800 0.117 0.000 2.636 129 G HA2 0.304 4.264 3.960 0.000 0.000 0.246 129 G HA3 0.304 4.264 3.960 0.000 0.000 0.246 129 G C 0.232 175.161 174.900 0.049 0.000 1.216 129 G CA -0.735 44.436 45.100 0.118 0.000 0.854 129 G HN 0.168 nan 8.290 nan 0.000 0.572 130 I N -0.885 119.710 120.570 0.041 0.000 2.872 130 I HA 0.165 4.335 4.170 0.000 0.000 0.291 130 I C 1.210 177.308 176.117 -0.032 0.000 1.216 130 I CA -0.360 60.943 61.300 0.006 0.000 1.424 130 I CB 0.664 38.664 38.000 0.001 0.000 1.351 130 I HN 0.292 nan 8.210 nan 0.000 0.592 131 V N 0.701 120.590 119.914 -0.043 0.000 3.661 131 V HA 0.287 4.407 4.120 0.000 0.000 0.271 131 V C 0.251 176.288 176.094 -0.095 0.000 1.315 131 V CA 0.581 62.843 62.300 -0.064 0.000 1.072 131 V CB -1.101 30.694 31.823 -0.046 0.000 0.830 131 V HN 1.012 nan 8.190 nan 0.000 0.443 132 N N -1.167 117.473 118.700 -0.100 0.000 2.831 132 N HA 0.308 5.049 4.740 0.000 0.000 0.276 132 N C 0.173 175.581 175.510 -0.170 0.000 1.416 132 N CA -0.452 52.518 53.050 -0.134 0.000 0.799 132 N CB 0.668 39.136 38.487 -0.032 0.000 1.554 132 N HN 0.092 nan 8.380 nan 0.000 0.541 133 H N -0.938 118.135 119.070 0.005 0.000 2.495 133 H HA 0.274 4.831 4.556 0.000 0.000 0.287 133 H C 1.401 176.732 175.328 0.006 0.000 1.033 133 H CA 1.464 57.515 56.048 0.005 0.000 1.307 133 H CB 0.125 29.889 29.762 0.003 0.000 1.401 133 H HN 0.722 nan 8.280 nan 0.000 0.555 134 A N 0.227 123.106 122.820 0.098 0.000 2.168 134 A HA 0.187 4.507 4.320 0.000 0.000 0.215 134 A C 2.011 179.616 177.584 0.036 0.000 1.152 134 A CA 0.963 53.035 52.037 0.058 0.000 0.716 134 A CB -0.538 18.488 19.000 0.043 0.000 0.794 134 A HN 0.547 nan 8.150 nan 0.000 0.465 135 G N -1.405 107.410 108.800 0.024 0.000 2.131 135 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 135 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 135 G C 0.248 175.156 174.900 0.014 0.000 0.990 135 G CA 0.152 45.262 45.100 0.017 0.000 0.671 135 G HN 0.594 nan 8.290 nan 0.000 0.521 136 R N 0.870 121.374 120.500 0.008 0.000 2.442 136 R HA 0.369 4.709 4.340 0.000 0.000 0.291 136 R C 0.449 176.754 176.300 0.008 0.000 1.069 136 R CA -0.019 56.086 56.100 0.008 0.000 1.022 136 R CB 0.184 30.486 30.300 0.004 0.000 0.976 136 R HN 0.564 nan 8.270 nan 0.000 0.443 137 R N 5.047 125.557 120.500 0.017 0.000 2.589 137 R HA 0.496 4.836 4.340 0.000 0.000 0.293 137 R C -2.039 174.274 176.300 0.022 0.000 0.963 137 R CA -1.928 54.187 56.100 0.025 0.000 0.905 137 R CB 1.084 31.409 30.300 0.041 0.000 1.144 137 R HN 0.481 nan 8.270 nan 0.000 0.459 138 P HA 0.067 nan 4.420 nan 0.000 0.276 138 P C -0.539 176.803 177.300 0.069 0.000 1.244 138 P CA -0.300 62.819 63.100 0.032 0.000 0.801 138 P CB 1.131 32.836 31.700 0.008 0.000 1.006 139 D N 0.802 121.229 120.400 0.046 0.000 2.162 139 D HA -0.071 4.570 4.640 0.000 0.000 0.205 139 D C 0.432 176.792 176.300 0.101 0.000 0.964 139 D CA 0.672 54.694 54.000 0.037 0.000 0.847 139 D CB 0.125 40.932 40.800 0.011 0.000 0.988 139 D HN 0.403 nan 8.370 nan 0.000 0.480 140 S N -0.245 115.481 115.700 0.043 0.000 2.638 140 S HA 0.410 4.880 4.470 0.000 0.000 0.298 140 S C -0.265 174.181 174.600 -0.258 0.000 1.111 140 S CA -1.126 57.002 58.200 -0.119 0.000 1.027 140 S CB 1.587 64.576 63.200 -0.352 0.000 1.064 140 S HN 0.244 nan 8.310 nan 0.000 0.525 141 L N 2.128 122.978 121.223 -0.621 0.000 2.499 141 L HA 0.270 4.610 4.340 0.000 0.000 0.273 141 L C -0.072 176.503 176.870 -0.492 0.000 1.195 141 L CA 0.715 54.962 54.840 -0.988 0.000 0.882 141 L CB 0.147 41.619 42.059 -0.978 0.000 1.133 141 L HN 0.646 nan 8.230 nan 0.000 0.483 142 Q N 3.773 123.317 119.800 -0.427 0.000 2.204 142 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 142 Q C -0.976 174.973 176.000 -0.085 0.000 0.981 142 Q CA -0.501 55.196 55.803 -0.177 0.000 0.897 142 Q CB 1.916 30.563 28.738 -0.152 0.000 1.273 142 Q HN 0.939 nan 8.270 nan 0.000 0.464 143 H N -2.866 116.127 119.070 -0.128 0.000 3.008 143 H HA 0.847 5.404 4.556 0.001 0.000 0.354 143 H C -1.618 173.679 175.328 -0.051 0.000 1.252 143 H CA -1.031 54.963 56.048 -0.089 0.000 1.117 143 H CB 1.636 31.353 29.762 -0.075 0.000 1.857 143 H HN 0.371 nan 8.280 nan 0.000 0.547 144 V N 1.910 121.669 119.914 -0.259 0.000 3.077 144 V HA 0.365 4.486 4.120 0.000 0.000 0.299 144 V C -1.509 174.540 176.094 -0.075 0.000 1.276 144 V CA -0.877 61.259 62.300 -0.275 0.000 0.993 144 V CB 2.211 33.943 31.823 -0.152 0.000 1.076 144 V HN 0.820 nan 8.190 nan 0.000 0.434 145 L N 5.774 126.959 121.223 -0.064 0.000 2.289 145 L HA 0.641 4.981 4.340 0.000 0.000 0.285 145 L C -0.926 175.933 176.870 -0.018 0.000 1.049 145 L CA -0.392 54.446 54.840 -0.004 0.000 0.804 145 L CB 1.444 43.515 42.059 0.020 0.000 1.195 145 L HN 0.472 nan 8.230 nan 0.000 0.428 146 L N 5.351 126.562 121.223 -0.019 0.000 2.408 146 L HA 0.554 4.894 4.340 0.000 0.000 0.268 146 L C -2.404 174.451 176.870 -0.024 0.000 0.986 146 L CA -1.970 52.859 54.840 -0.019 0.000 0.820 146 L CB 2.405 44.455 42.059 -0.015 0.000 1.303 146 L HN 0.350 nan 8.230 nan 0.000 0.411 147 P HA 0.112 nan 4.420 nan 0.000 0.280 147 P C -0.358 176.935 177.300 -0.012 0.000 1.244 147 P CA -0.251 62.843 63.100 -0.010 0.000 0.784 147 P CB 1.253 32.953 31.700 -0.001 0.000 0.913 148 V N 4.938 124.841 119.914 -0.017 0.000 2.585 148 V HA -0.012 4.108 4.120 0.000 0.000 0.296 148 V C 0.984 177.085 176.094 0.012 0.000 1.035 148 V CA 0.136 62.430 62.300 -0.010 0.000 1.084 148 V CB 0.253 32.067 31.823 -0.016 0.000 0.953 148 V HN 0.479 nan 8.190 nan 0.000 0.483 149 L N 5.410 126.649 121.223 0.028 0.000 2.295 149 L HA 0.445 4.785 4.340 0.000 0.000 0.285 149 L C 0.228 177.127 176.870 0.048 0.000 1.035 149 L CA -0.783 54.080 54.840 0.037 0.000 0.806 149 L CB 1.576 43.658 42.059 0.039 0.000 1.214 149 L HN 0.825 nan 8.230 nan 0.000 0.426 150 D N 4.330 124.758 120.400 0.047 0.000 2.443 150 D HA -0.107 4.533 4.640 0.000 0.000 0.239 150 D C 0.717 177.055 176.300 0.063 0.000 1.136 150 D CA -0.243 53.786 54.000 0.048 0.000 0.879 150 D CB 1.119 41.944 40.800 0.041 0.000 1.195 150 D HN 0.571 nan 8.370 nan 0.000 0.443 151 R N 1.880 122.414 120.500 0.056 0.000 2.096 151 R HA -0.167 4.173 4.340 0.000 0.000 0.235 151 R C 2.138 178.479 176.300 0.069 0.000 1.127 151 R CA 1.521 57.659 56.100 0.063 0.000 0.968 151 R CB -0.384 29.945 30.300 0.049 0.000 0.861 151 R HN 0.654 nan 8.270 nan 0.000 0.440 152 A N 0.012 122.866 122.820 0.056 0.000 1.865 152 A HA -0.182 4.138 4.320 0.000 0.000 0.217 152 A C 2.169 179.793 177.584 0.067 0.000 1.191 152 A CA 2.238 54.305 52.037 0.050 0.000 0.623 152 A CB -1.058 17.964 19.000 0.036 0.000 0.826 152 A HN 0.456 nan 8.150 nan 0.000 0.444 153 T N -1.356 113.248 114.554 0.084 0.000 2.821 153 T HA -0.174 4.176 4.350 0.000 0.000 0.267 153 T C 1.853 176.695 174.700 0.237 0.000 1.046 153 T CA 1.322 63.496 62.100 0.123 0.000 1.139 153 T CB -0.765 68.180 68.868 0.128 0.000 0.871 153 T HN 0.567 nan 8.240 nan 0.000 0.454 154 c N 2.081 120.805 118.600 0.206 0.000 2.432 154 c HA 0.041 4.611 4.570 0.000 0.000 0.282 154 c C 2.241 176.478 174.090 0.244 0.000 1.388 154 c CA 0.430 56.906 56.329 0.246 0.000 1.777 154 c CB -1.433 41.177 42.510 0.167 0.000 1.882 154 c HN 0.438 nan 8.230 nan 0.000 0.520 155 N N 0.493 119.287 118.700 0.157 0.000 2.336 155 N HA 0.108 4.848 4.740 0.000 0.000 0.189 155 N C 0.444 175.994 175.510 0.067 0.000 1.113 155 N CA 0.153 53.271 53.050 0.113 0.000 0.858 155 N CB -0.143 38.388 38.487 0.073 0.000 0.970 155 N HN 0.585 nan 8.380 nan 0.000 0.471 156 R N 1.369 121.890 120.500 0.034 0.000 2.640 156 R HA 0.011 4.351 4.340 0.000 0.000 0.270 156 R C 1.750 178.006 176.300 -0.074 0.000 1.024 156 R CA 0.008 56.070 56.100 -0.064 0.000 1.085 156 R CB 0.738 30.923 30.300 -0.192 0.000 0.963 156 R HN 0.280 nan 8.270 nan 0.000 0.426 157 R N 1.177 121.635 120.500 -0.070 0.000 2.105 157 R HA -0.168 4.172 4.340 0.000 0.000 0.239 157 R C 1.410 177.667 176.300 -0.071 0.000 1.135 157 R CA 2.113 58.184 56.100 -0.049 0.000 0.967 157 R CB -1.091 29.185 30.300 -0.040 0.000 0.861 157 R HN 0.743 nan 8.270 nan 0.000 0.442 158 T N -1.056 113.416 114.554 -0.137 0.000 2.720 158 T HA -0.198 4.153 4.350 0.000 0.000 0.268 158 T C 1.402 176.059 174.700 -0.071 0.000 1.037 158 T CA 1.716 63.734 62.100 -0.137 0.000 1.144 158 T CB -0.557 68.184 68.868 -0.212 0.000 0.864 158 T HN 0.554 nan 8.240 nan 0.000 0.444 159 H N 0.057 119.064 119.070 -0.106 0.000 2.716 159 H HA 0.235 4.791 4.556 0.000 0.000 0.327 159 H C 1.972 177.112 175.328 -0.314 0.000 1.135 159 H CA 0.580 56.494 56.048 -0.223 0.000 1.611 159 H CB 0.066 29.748 29.762 -0.134 0.000 1.596 159 H HN 0.210 nan 8.280 nan 0.000 0.725 160 H N 0.009 119.173 119.070 0.156 0.000 2.652 160 H HA 0.057 4.613 4.556 0.000 0.000 0.274 160 H C -0.213 175.137 175.328 0.038 0.000 1.021 160 H CA 0.248 56.337 56.048 0.069 0.000 1.187 160 H CB 0.374 30.166 29.762 0.049 0.000 1.505 160 H HN 0.508 nan 8.280 nan 0.000 0.530 161 D N 0.900 121.367 120.400 0.112 0.000 2.812 161 D HA -0.153 4.487 4.640 0.000 0.000 0.237 161 D C 1.299 177.634 176.300 0.058 0.000 1.162 161 D CA 1.175 55.210 54.000 0.059 0.000 0.740 161 D CB -1.475 39.347 40.800 0.038 0.000 1.000 161 D HN 0.754 nan 8.370 nan 0.000 0.416 162 G N -0.373 108.464 108.800 0.062 0.000 2.155 162 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 162 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 162 G C 1.176 176.096 174.900 0.034 0.000 0.983 162 G CA 1.083 46.209 45.100 0.042 0.000 0.676 162 G HN 1.282 nan 8.290 nan 0.000 0.528 163 A N -0.410 122.437 122.820 0.045 0.000 2.072 163 A HA 0.489 4.809 4.320 0.000 0.000 0.216 163 A C 1.267 178.840 177.584 -0.018 0.000 1.156 163 A CA 0.803 52.845 52.037 0.008 0.000 0.701 163 A CB 0.041 19.044 19.000 0.005 0.000 0.816 163 A HN 0.599 nan 8.150 nan 0.000 0.458 164 I N 3.287 123.858 120.570 0.002 0.000 2.460 164 I HA 0.055 4.226 4.170 0.000 0.000 0.297 164 I C 1.145 177.263 176.117 0.002 0.000 1.139 164 I CA 0.274 61.569 61.300 -0.009 0.000 1.340 164 I CB -1.272 36.742 38.000 0.023 0.000 1.444 164 I HN 0.319 nan 8.210 nan 0.000 0.557 165 T N 2.680 117.226 114.554 -0.013 0.000 2.698 165 T HA 0.079 4.429 4.350 0.000 0.000 0.295 165 T C 1.324 176.028 174.700 0.007 0.000 1.007 165 T CA -0.501 61.596 62.100 -0.006 0.000 0.980 165 T CB 1.130 69.986 68.868 -0.020 0.000 1.036 165 T HN 0.647 nan 8.240 nan 0.000 0.526 166 E N 0.317 120.521 120.200 0.006 0.000 2.478 166 E HA -0.130 4.220 4.350 0.000 0.000 0.198 166 E C 1.445 178.051 176.600 0.011 0.000 1.046 166 E CA 0.541 56.946 56.400 0.009 0.000 0.870 166 E CB -0.113 29.588 29.700 0.002 0.000 0.818 166 E HN 0.613 nan 8.360 nan 0.000 0.527 167 R N 0.313 120.819 120.500 0.011 0.000 2.297 167 R HA 0.319 4.659 4.340 0.000 0.000 0.197 167 R C 0.789 177.152 176.300 0.105 0.000 0.943 167 R CA 0.103 56.224 56.100 0.036 0.000 1.038 167 R CB 0.308 30.628 30.300 0.033 0.000 0.957 167 R HN 0.202 nan 8.270 nan 0.000 0.484 168 L N 0.713 121.973 121.223 0.062 0.000 2.304 168 L HA 0.581 4.921 4.340 0.000 0.000 0.268 168 L C 0.096 177.010 176.870 0.073 0.000 1.010 168 L CA -1.039 53.839 54.840 0.063 0.000 0.813 168 L CB 1.726 43.791 42.059 0.009 0.000 1.315 168 L HN -0.094 nan 8.230 nan 0.000 0.445 169 M N -0.748 118.912 119.600 0.101 0.000 2.683 169 M HA 0.682 5.162 4.480 0.000 0.000 0.274 169 M C -1.864 174.531 176.300 0.158 0.000 1.272 169 M CA -0.611 54.754 55.300 0.108 0.000 0.833 169 M CB 2.284 34.941 32.600 0.095 0.000 1.708 169 M HN 0.462 nan 8.290 nan 0.000 0.463 170 c N 1.276 119.959 118.600 0.139 0.000 2.634 170 c HA 1.016 5.586 4.570 0.000 0.000 0.313 170 c C -0.171 174.003 174.090 0.141 0.000 1.198 170 c CA -0.327 56.105 56.329 0.172 0.000 1.605 170 c CB 1.594 44.177 42.510 0.123 0.000 2.196 170 c HN 0.983 nan 8.230 nan 0.000 0.486 171 A N 1.240 124.177 122.820 0.195 0.000 2.401 171 A HA 0.704 5.024 4.320 0.000 0.000 0.310 171 A C -0.656 176.984 177.584 0.093 0.000 1.075 171 A CA -0.432 51.665 52.037 0.101 0.000 0.746 171 A CB 0.610 19.637 19.000 0.045 0.000 1.277 171 A HN 0.869 nan 8.150 nan 0.000 0.425 172 E N 0.683 120.907 120.200 0.040 0.000 2.442 172 E HA 0.205 4.555 4.350 0.000 0.000 0.262 172 E C 0.253 176.872 176.600 0.032 0.000 1.004 172 E CA 0.830 57.240 56.400 0.017 0.000 0.928 172 E CB 0.472 30.175 29.700 0.006 0.000 0.937 172 E HN 0.671 nan 8.360 nan 0.000 0.446 173 S N 2.060 117.767 115.700 0.012 0.000 2.740 173 S HA 0.086 4.556 4.470 0.000 0.000 0.244 173 S C -0.382 174.224 174.600 0.009 0.000 1.101 173 S CA -0.813 57.401 58.200 0.023 0.000 1.123 173 S CB -0.063 63.158 63.200 0.035 0.000 1.012 173 S HN 0.369 nan 8.310 nan 0.000 0.491 174 N N 2.306 121.008 118.700 0.004 0.000 2.602 174 N HA 0.383 5.123 4.740 0.000 0.000 0.238 174 N C 0.767 176.285 175.510 0.013 0.000 1.084 174 N CA -0.127 52.928 53.050 0.007 0.000 0.952 174 N CB -0.336 38.153 38.487 0.004 0.000 1.244 174 N HN 0.523 nan 8.380 nan 0.000 0.512 175 R N 0.367 120.882 120.500 0.024 0.000 3.769 175 R HA -0.214 4.127 4.340 0.000 0.000 0.443 175 R C -0.510 175.796 176.300 0.009 0.000 0.647 175 R CA 1.313 57.429 56.100 0.026 0.000 1.563 175 R CB -0.920 29.391 30.300 0.019 0.000 2.174 175 R HN 0.557 nan 8.270 nan 0.000 0.403 176 R N 1.212 121.714 120.500 0.003 0.000 2.480 176 R HA 0.499 4.839 4.340 0.000 0.000 0.306 176 R C -0.926 175.380 176.300 0.010 0.000 0.958 176 R CA -0.826 55.269 56.100 -0.008 0.000 0.861 176 R CB 2.156 32.445 30.300 -0.019 0.000 1.171 176 R HN -0.033 nan 8.270 nan 0.000 0.445 177 D N 0.774 121.180 120.400 0.010 0.000 2.671 177 D HA 0.164 4.804 4.640 0.000 0.000 0.273 177 D C -1.136 175.186 176.300 0.037 0.000 1.264 177 D CA -0.361 53.663 54.000 0.040 0.000 0.788 177 D CB 2.092 42.910 40.800 0.029 0.000 1.324 177 D HN 0.431 nan 8.370 nan 0.000 0.424 178 S N -0.328 115.413 115.700 0.068 0.000 2.541 178 S HA 0.800 5.270 4.470 0.000 0.000 0.283 178 S C 0.041 174.648 174.600 0.012 0.000 1.196 178 S CA -0.498 57.734 58.200 0.054 0.000 1.062 178 S CB 0.780 64.045 63.200 0.108 0.000 1.009 178 S HN 0.577 nan 8.310 nan 0.000 0.502 179 c N 1.308 119.917 118.600 0.014 0.000 3.157 179 c HA 0.602 5.172 4.570 0.000 0.000 0.368 179 c C 0.284 174.394 174.090 0.033 0.000 1.623 179 c CA -1.117 55.214 56.329 0.005 0.000 1.530 179 c CB 0.734 43.230 42.510 -0.022 0.000 2.152 179 c HN 0.995 nan 8.230 nan 0.000 0.456 180 K N 0.447 120.866 120.400 0.032 0.000 2.504 180 K HA 0.288 4.609 4.320 0.000 0.000 0.278 180 K C 1.148 177.810 176.600 0.103 0.000 1.025 180 K CA 1.590 57.911 56.287 0.056 0.000 1.093 180 K CB -0.347 32.178 32.500 0.042 0.000 0.873 180 K HN 1.269 nan 8.250 nan 0.000 0.483 181 G N 3.928 112.811 108.800 0.139 0.000 2.199 181 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 181 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 181 G C 0.466 175.554 174.900 0.312 0.000 0.982 181 G CA 0.350 45.591 45.100 0.234 0.000 0.632 181 G HN 0.772 nan 8.290 nan 0.000 0.529 182 D N 0.821 121.339 120.400 0.197 0.000 2.333 182 D HA 0.171 4.811 4.640 0.000 0.000 0.208 182 D C 1.494 177.887 176.300 0.154 0.000 0.984 182 D CA 0.734 54.841 54.000 0.178 0.000 0.873 182 D CB 0.046 40.912 40.800 0.111 0.000 0.935 182 D HN 0.380 nan 8.370 nan 0.000 0.521 183 S N -0.513 115.267 115.700 0.134 0.000 2.553 183 S HA 0.226 4.696 4.470 0.000 0.000 0.293 183 S C 1.603 176.237 174.600 0.057 0.000 1.296 183 S CA 0.916 59.181 58.200 0.108 0.000 1.046 183 S CB 0.746 64.071 63.200 0.208 0.000 0.810 183 S HN 0.479 nan 8.310 nan 0.000 0.505 184 G N 1.734 110.541 108.800 0.011 0.000 2.245 184 G HA2 -0.223 3.738 3.960 0.000 0.000 0.264 184 G HA3 -0.223 3.738 3.960 0.000 0.000 0.264 184 G C 0.466 175.419 174.900 0.088 0.000 0.985 184 G CA 0.158 45.264 45.100 0.010 0.000 0.625 184 G HN 1.172 nan 8.290 nan 0.000 0.536 185 G N 0.676 109.555 108.800 0.131 0.000 2.636 185 G HA2 0.541 4.501 3.960 0.000 0.000 0.246 185 G HA3 0.541 4.501 3.960 0.000 0.000 0.246 185 G C -2.119 172.885 174.900 0.174 0.000 1.216 185 G CA -0.120 45.082 45.100 0.169 0.000 0.854 185 G HN 0.369 nan 8.290 nan 0.000 0.572 186 P HA 0.317 nan 4.420 nan 0.000 0.294 186 P C -0.951 176.422 177.300 0.122 0.000 1.294 186 P CA -0.746 62.444 63.100 0.151 0.000 0.827 186 P CB 1.916 33.726 31.700 0.184 0.000 0.992 187 L N 5.033 126.291 121.223 0.059 0.000 2.265 187 L HA 0.407 4.748 4.340 0.000 0.000 0.289 187 L C -0.986 175.850 176.870 -0.056 0.000 1.033 187 L CA -0.490 54.306 54.840 -0.074 0.000 0.814 187 L CB 1.046 42.899 42.059 -0.343 0.000 1.203 187 L HN 0.074 nan 8.230 nan 0.000 0.423 188 V N 4.539 124.430 119.914 -0.038 0.000 2.417 188 V HA 0.443 4.564 4.120 0.000 0.000 0.291 188 V C -0.568 175.508 176.094 -0.030 0.000 1.024 188 V CA -0.509 61.767 62.300 -0.040 0.000 0.861 188 V CB 1.414 33.217 31.823 -0.033 0.000 0.985 188 V HN 0.875 nan 8.190 nan 0.000 0.436 189 c N 3.230 121.812 118.600 -0.030 0.000 2.340 189 c HA 0.713 5.283 4.570 0.000 0.000 0.323 189 c C 1.146 175.228 174.090 -0.013 0.000 1.260 189 c CA -0.418 55.898 56.329 -0.021 0.000 1.464 189 c CB 0.314 42.809 42.510 -0.025 0.000 2.156 189 c HN 1.325 nan 8.230 nan 0.000 0.476 190 G N 2.389 111.186 108.800 -0.006 0.000 2.366 190 G HA2 0.189 4.149 3.960 0.000 0.000 0.299 190 G HA3 0.189 4.149 3.960 0.000 0.000 0.299 190 G C 1.117 176.014 174.900 -0.006 0.000 1.020 190 G CA 0.859 45.957 45.100 -0.003 0.000 1.026 190 G HN 2.494 nan 8.290 nan 0.000 0.512 191 G N -3.276 105.522 108.800 -0.004 0.000 2.189 191 G HA2 -0.046 3.914 3.960 0.000 0.000 0.267 191 G HA3 -0.046 3.914 3.960 0.000 0.000 0.267 191 G C 0.402 175.279 174.900 -0.037 0.000 0.975 191 G CA 0.757 45.852 45.100 -0.009 0.000 0.644 191 G HN 1.746 nan 8.290 nan 0.000 0.537 192 V N 1.037 120.929 119.914 -0.036 0.000 2.555 192 V HA 0.671 4.791 4.120 0.000 0.000 0.302 192 V C 0.485 176.561 176.094 -0.031 0.000 1.038 192 V CA -0.904 61.377 62.300 -0.032 0.000 0.887 192 V CB 1.819 33.632 31.823 -0.016 0.000 0.991 192 V HN 0.475 nan 8.190 nan 0.000 0.434 193 L N 4.008 125.223 121.223 -0.014 0.000 2.418 193 L HA 0.307 4.647 4.340 0.000 0.000 0.274 193 L C 0.992 177.911 176.870 0.082 0.000 1.135 193 L CA 1.118 55.963 54.840 0.009 0.000 0.870 193 L CB 0.268 42.348 42.059 0.036 0.000 1.154 193 L HN 0.714 nan 8.230 nan 0.000 0.462 194 E N 3.517 123.745 120.200 0.047 0.000 2.354 194 E HA 0.301 4.651 4.350 0.000 0.000 0.203 194 E C 0.383 177.031 176.600 0.081 0.000 0.841 194 E CA 0.615 57.056 56.400 0.068 0.000 1.046 194 E CB 0.666 30.380 29.700 0.024 0.000 1.040 194 E HN 0.720 nan 8.360 nan 0.000 0.504 195 G N 0.853 109.682 108.800 0.048 0.000 2.481 195 G HA2 0.519 4.479 3.960 0.000 0.000 0.315 195 G HA3 0.519 4.479 3.960 0.000 0.000 0.315 195 G C -0.974 174.012 174.900 0.144 0.000 1.231 195 G CA -0.363 44.797 45.100 0.099 0.000 0.968 195 G HN -0.082 nan 8.290 nan 0.000 0.482 196 V N 1.465 121.490 119.914 0.185 0.000 2.487 196 V HA 0.287 4.407 4.120 0.000 0.000 0.298 196 V C 0.340 176.552 176.094 0.198 0.000 1.028 196 V CA -0.772 61.624 62.300 0.160 0.000 0.860 196 V CB 1.603 33.461 31.823 0.058 0.000 0.991 196 V HN 0.616 nan 8.190 nan 0.000 0.427 197 V N 3.904 123.945 119.914 0.212 0.000 2.617 197 V HA 0.134 4.254 4.120 0.000 0.000 0.304 197 V C 0.735 176.810 176.094 -0.033 0.000 1.040 197 V CA 0.745 63.057 62.300 0.020 0.000 1.149 197 V CB 0.972 32.835 31.823 0.067 0.000 0.914 197 V HN 0.990 nan 8.190 nan 0.000 0.487 198 T N 2.965 117.438 114.554 -0.135 0.000 2.885 198 T HA 0.365 4.715 4.350 0.000 0.000 0.285 198 T C 0.462 175.134 174.700 -0.046 0.000 1.019 198 T CA 0.081 62.178 62.100 -0.005 0.000 1.010 198 T CB 1.112 69.948 68.868 -0.053 0.000 1.022 198 T HN 0.983 nan 8.240 nan 0.000 0.466 199 S N 1.916 117.625 115.700 0.014 0.000 3.367 199 S HA -0.131 4.339 4.470 0.000 0.000 0.375 199 S C 0.592 175.101 174.600 -0.151 0.000 0.962 199 S CA 0.638 58.689 58.200 -0.249 0.000 1.229 199 S CB -1.531 61.499 63.200 -0.283 0.000 0.905 199 S HN 1.109 nan 8.310 nan 0.000 0.482 200 G N 0.736 109.484 108.800 -0.088 0.000 2.338 200 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 200 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 200 G C 0.053 174.935 174.900 -0.031 0.000 1.140 200 G CA 0.078 45.142 45.100 -0.060 0.000 0.860 200 G HN 1.543 nan 8.290 nan 0.000 0.470 201 S N -0.417 115.268 115.700 -0.025 0.000 4.564 201 S HA 0.146 4.616 4.470 0.000 0.000 0.093 201 S C -0.212 174.392 174.600 0.007 0.000 0.829 201 S CA -0.112 58.078 58.200 -0.017 0.000 0.916 201 S CB -1.174 62.014 63.200 -0.021 0.000 0.437 201 S HN 2.193 nan 8.310 nan 0.000 0.808 202 A N 1.703 124.531 122.820 0.014 0.000 2.906 202 A HA 0.722 5.042 4.320 0.000 0.000 0.289 202 A C 0.980 178.602 177.584 0.064 0.000 1.675 202 A CA 0.312 52.370 52.037 0.034 0.000 1.372 202 A CB -0.126 18.892 19.000 0.031 0.000 1.091 202 A HN 2.017 nan 8.150 nan 0.000 0.579 203 V N 2.232 122.203 119.914 0.094 0.000 5.419 203 V HA -0.062 4.058 4.120 0.000 0.000 0.741 203 V C 0.669 176.858 176.094 0.158 0.000 2.324 203 V CA 0.465 62.839 62.300 0.124 0.000 3.453 203 V CB -1.389 30.470 31.823 0.061 0.000 0.939 203 V HN 1.293 nan 8.190 nan 0.000 0.500 204 c N 1.871 120.525 118.600 0.090 0.000 2.665 204 c HA 0.628 5.199 4.570 0.000 0.000 0.416 204 c C 1.156 175.312 174.090 0.110 0.000 1.305 204 c CA 0.551 56.908 56.329 0.046 0.000 1.903 204 c CB -0.261 42.233 42.510 -0.028 0.000 2.704 204 c HN 1.139 nan 8.230 nan 0.000 0.629 205 G N 3.347 112.210 108.800 0.104 0.000 3.102 205 G HA2 0.302 4.263 3.960 0.000 0.000 0.345 205 G HA3 0.302 4.263 3.960 0.000 0.000 0.345 205 G C -0.177 174.769 174.900 0.075 0.000 1.200 205 G CA -0.335 44.805 45.100 0.066 0.000 1.163 205 G HN 0.994 nan 8.290 nan 0.000 0.465 206 N N 1.648 120.390 118.700 0.069 0.000 2.429 206 N HA -0.016 4.725 4.740 0.000 0.000 0.271 206 N C 1.952 177.461 175.510 -0.001 0.000 1.272 206 N CA -0.360 52.709 53.050 0.031 0.000 0.921 206 N CB 0.680 39.178 38.487 0.019 0.000 1.128 206 N HN 0.604 nan 8.380 nan 0.000 0.481 207 R N 3.399 123.897 120.500 -0.004 0.000 2.152 207 R HA -0.177 4.163 4.340 0.000 0.000 0.232 207 R C 1.571 177.822 176.300 -0.083 0.000 1.117 207 R CA 1.567 57.647 56.100 -0.033 0.000 0.981 207 R CB -0.295 30.001 30.300 -0.007 0.000 0.870 207 R HN 0.602 nan 8.270 nan 0.000 0.451 208 K N 1.131 121.516 120.400 -0.024 0.000 2.442 208 K HA -0.037 4.283 4.320 0.000 0.000 0.198 208 K C -0.194 176.361 176.600 -0.075 0.000 1.042 208 K CA 0.914 57.227 56.287 0.043 0.000 0.958 208 K CB 0.266 32.807 32.500 0.069 0.000 0.766 208 K HN -0.047 nan 8.250 nan 0.000 0.474 209 K N 1.918 122.230 120.400 -0.146 0.000 2.575 209 K HA 0.356 4.676 4.320 0.000 0.000 0.236 209 K C -2.779 173.782 176.600 -0.065 0.000 0.976 209 K CA -2.700 53.460 56.287 -0.211 0.000 0.985 209 K CB 1.900 34.338 32.500 -0.103 0.000 1.198 209 K HN -0.052 nan 8.250 nan 0.000 0.464 210 P HA 0.092 nan 4.420 nan 0.000 0.272 210 P C -0.039 177.365 177.300 0.174 0.000 1.230 210 P CA -0.426 62.709 63.100 0.058 0.000 0.788 210 P CB 0.798 32.515 31.700 0.029 0.000 0.949 211 G N 1.910 110.781 108.800 0.117 0.000 2.378 211 G HA2 0.386 4.346 3.960 0.000 0.000 0.255 211 G HA3 0.386 4.346 3.960 0.000 0.000 0.255 211 G C -0.403 174.457 174.900 -0.067 0.000 1.270 211 G CA -0.385 44.719 45.100 0.006 0.000 0.876 211 G HN 0.378 nan 8.290 nan 0.000 0.521 212 I N 1.505 121.870 120.570 -0.342 0.000 2.359 212 I HA 0.350 4.520 4.170 0.000 0.000 0.294 212 I C -0.959 174.867 176.117 -0.486 0.000 0.987 212 I CA -0.682 60.454 61.300 -0.273 0.000 1.225 212 I CB 1.481 39.306 38.000 -0.292 0.000 1.366 212 I HN 0.359 nan 8.210 nan 0.000 0.466 213 Y N 2.629 122.918 120.300 -0.018 0.000 2.406 213 Y HA 0.327 4.878 4.550 0.000 0.000 0.340 213 Y C 0.279 176.185 175.900 0.008 0.000 0.975 213 Y CA -1.056 57.046 58.100 0.003 0.000 1.056 213 Y CB 1.860 40.331 38.460 0.019 0.000 1.210 213 Y HN 0.415 nan 8.280 nan 0.000 0.448 214 T N 4.141 118.769 114.554 0.123 0.000 2.888 214 T HA 0.197 4.547 4.350 0.000 0.000 0.301 214 T C 0.295 175.093 174.700 0.164 0.000 1.001 214 T CA -0.488 61.669 62.100 0.096 0.000 1.147 214 T CB 0.058 68.909 68.868 -0.027 0.000 0.931 214 T HN 0.360 nan 8.240 nan 0.000 0.541 215 R N 2.593 123.222 120.500 0.216 0.000 2.248 215 R HA 0.160 4.500 4.340 0.000 0.000 0.328 215 R C 1.727 178.211 176.300 0.307 0.000 1.067 215 R CA -0.284 55.944 56.100 0.214 0.000 0.924 215 R CB 0.727 31.125 30.300 0.163 0.000 1.013 215 R HN 0.633 nan 8.270 nan 0.000 0.454 216 V N 1.260 121.327 119.914 0.254 0.000 2.427 216 V HA -0.165 3.955 4.120 0.000 0.000 0.248 216 V C 1.985 178.313 176.094 0.391 0.000 1.051 216 V CA 1.885 64.361 62.300 0.293 0.000 1.048 216 V CB -0.616 31.337 31.823 0.216 0.000 0.666 216 V HN 0.784 nan 8.190 nan 0.000 0.456 217 A N 0.087 123.096 122.820 0.315 0.000 1.972 217 A HA -0.157 4.163 4.320 0.000 0.000 0.219 217 A C 2.442 180.133 177.584 0.178 0.000 1.169 217 A CA 2.148 54.338 52.037 0.255 0.000 0.635 217 A CB -0.959 18.131 19.000 0.150 0.000 0.810 217 A HN 0.563 nan 8.150 nan 0.000 0.446 218 S N -2.002 113.771 115.700 0.122 0.000 2.447 218 S HA -0.046 4.425 4.470 0.000 0.000 0.233 218 S C 0.526 174.957 174.600 -0.282 0.000 1.006 218 S CA 0.836 58.962 58.200 -0.123 0.000 0.957 218 S CB -0.313 62.733 63.200 -0.258 0.000 0.773 218 S HN 0.709 nan 8.310 nan 0.000 0.507 219 Y N -0.257 120.162 120.300 0.198 0.000 2.706 219 Y HA 0.524 5.075 4.550 0.000 0.000 0.255 219 Y C 1.510 177.602 175.900 0.319 0.000 1.163 219 Y CA -0.400 57.861 58.100 0.268 0.000 1.174 219 Y CB -0.451 38.177 38.460 0.280 0.000 1.200 219 Y HN 0.167 nan 8.280 nan 0.000 0.544 220 A N 0.865 123.931 122.820 0.411 0.000 1.892 220 A HA -0.207 4.114 4.320 0.000 0.000 0.218 220 A C 2.452 180.240 177.584 0.340 0.000 1.188 220 A CA 2.238 54.566 52.037 0.486 0.000 0.631 220 A CB -0.963 18.243 19.000 0.343 0.000 0.822 220 A HN 0.465 nan 8.150 nan 0.000 0.447 221 A N -1.635 121.327 122.820 0.237 0.000 1.883 221 A HA -0.210 4.110 4.320 0.000 0.000 0.217 221 A C 2.019 179.716 177.584 0.187 0.000 1.186 221 A CA 1.808 53.947 52.037 0.170 0.000 0.624 221 A CB -0.979 18.099 19.000 0.130 0.000 0.822 221 A HN 0.919 nan 8.150 nan 0.000 0.444 222 W N 0.658 122.008 121.300 0.084 0.000 2.379 222 W HA -0.135 4.526 4.660 0.001 0.000 0.307 222 W C 1.817 178.314 176.519 -0.037 0.000 1.200 222 W CA 1.846 59.204 57.345 0.022 0.000 1.297 222 W CB -0.349 29.155 29.460 0.074 0.000 1.140 222 W HN 0.304 nan 8.180 nan 0.000 0.507 223 I N 0.755 121.278 120.570 -0.079 0.000 2.127 223 I HA -0.363 3.808 4.170 0.000 0.000 0.241 223 I C 2.184 178.069 176.117 -0.387 0.000 1.075 223 I CA 1.952 62.987 61.300 -0.442 0.000 1.334 223 I CB -0.840 36.929 38.000 -0.384 0.000 1.040 223 I HN -0.064 nan 8.210 nan 0.000 0.405 224 D N 0.817 121.165 120.400 -0.087 0.000 2.104 224 D HA -0.163 4.477 4.640 0.000 0.000 0.194 224 D C 2.418 178.602 176.300 -0.193 0.000 0.994 224 D CA 2.032 55.990 54.000 -0.070 0.000 0.830 224 D CB -0.326 40.492 40.800 0.029 0.000 0.959 224 D HN 0.393 nan 8.370 nan 0.000 0.452 225 S N 0.024 115.603 115.700 -0.202 0.000 2.382 225 S HA -0.112 4.359 4.470 0.000 0.000 0.228 225 S C 2.262 176.676 174.600 -0.310 0.000 1.027 225 S CA 0.900 58.981 58.200 -0.199 0.000 0.991 225 S CB -0.667 62.455 63.200 -0.130 0.000 0.823 225 S HN 0.104 nan 8.310 nan 0.000 0.469 226 V N 1.376 120.965 119.914 -0.542 0.000 2.379 226 V HA -0.013 4.107 4.120 0.000 0.000 0.245 226 V C 2.342 178.047 176.094 -0.648 0.000 1.044 226 V CA 1.264 63.181 62.300 -0.640 0.000 1.036 226 V CB -0.788 30.433 31.823 -1.002 0.000 0.664 226 V HN 0.352 nan 8.190 nan 0.000 0.453 227 L N -0.082 120.725 121.223 -0.693 0.000 2.376 227 L HA 0.182 4.523 4.340 0.000 0.000 0.219 227 L C 1.414 178.131 176.870 -0.255 0.000 1.133 227 L CA 1.021 55.472 54.840 -0.648 0.000 0.816 227 L CB -0.923 40.796 42.059 -0.567 0.000 0.933 227 L HN 0.315 nan 8.230 nan 0.000 0.449 228 A N 0.000 122.707 122.820 -0.188 0.000 2.254 228 A HA 0.000 4.320 4.320 0.000 0.000 0.244 228 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 228 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486