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 3cq9_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIVNLLVGGP TANYPADLTT IPGPWVGADR GALRLVKRGI QPVXVVGDFX DATA SEQUENCE XXXXXXXXTV KDALVGAIVV KPDQDHTDTQ LAIKSIFEQL QPDEVHLYGA DATA SEQUENCE TGGRLDHLLA NXWLVLDPVF RQWAPQIKLI DKQNSVRFFL PGDYQITKEA DATA SEQUENCE DKRYLAFVPL XPXHLTLPDE KYQLDAAYNA YPISWASNEF SGNTGHFSFD DATA SEQUENCE AGVLAVIQSR D 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.620 174.700 -0.134 0.000 1.109 3 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 3 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 4 I N 1.669 122.121 120.570 -0.196 0.000 2.498 4 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 4 I C -0.745 175.170 176.117 -0.336 0.000 1.032 4 I CA -1.100 60.011 61.300 -0.315 0.000 1.073 4 I CB 2.101 39.843 38.000 -0.430 0.000 1.251 4 I HN 0.311 nan 8.210 nan 0.000 0.426 5 V N 5.977 125.670 119.914 -0.367 0.000 2.435 5 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 5 V C -0.181 175.672 176.094 -0.403 0.000 1.030 5 V CA -0.784 61.299 62.300 -0.362 0.000 0.881 5 V CB 1.777 33.396 31.823 -0.339 0.000 0.983 5 V HN 0.627 nan 8.190 nan 0.000 0.445 6 N N 4.022 122.401 118.700 -0.536 0.000 2.438 6 N HA 0.489 5.229 4.740 -0.000 0.000 0.282 6 N C -0.960 174.356 175.510 -0.323 0.000 1.037 6 N CA -0.453 52.197 53.050 -0.667 0.000 0.942 6 N CB 2.379 39.757 38.487 -1.849 0.000 1.136 6 N HN 0.480 nan 8.380 nan 0.000 0.481 7 L N 2.839 124.046 121.223 -0.026 0.000 2.333 7 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 7 L C -1.362 175.714 176.870 0.342 0.000 1.004 7 L CA -0.814 54.112 54.840 0.143 0.000 0.820 7 L CB 1.301 43.384 42.059 0.041 0.000 1.247 7 L HN 0.374 nan 8.230 nan 0.000 0.416 8 L N 7.039 128.490 121.223 0.381 0.000 2.287 8 L HA 0.706 5.046 4.340 -0.000 0.000 0.287 8 L C -0.274 176.692 176.870 0.160 0.000 1.022 8 L CA -0.292 54.726 54.840 0.296 0.000 0.814 8 L CB 1.417 43.554 42.059 0.130 0.000 1.217 8 L HN 0.590 nan 8.230 nan 0.000 0.420 9 V N 1.933 121.931 119.914 0.140 0.000 3.438 9 V HA 0.738 4.858 4.120 -0.000 0.000 0.298 9 V C 0.979 177.121 176.094 0.079 0.000 1.148 9 V CA -0.020 62.323 62.300 0.072 0.000 0.994 9 V CB 0.716 32.545 31.823 0.011 0.000 1.236 9 V HN 0.720 nan 8.190 nan 0.000 0.455 10 G N -0.419 108.389 108.800 0.014 0.000 3.327 10 G HA2 0.432 4.392 3.960 -0.000 0.000 0.240 10 G HA3 0.432 4.392 3.960 -0.000 0.000 0.240 10 G C 0.534 175.470 174.900 0.060 0.000 1.222 10 G CA 0.288 45.412 45.100 0.039 0.000 0.871 10 G HN 1.204 nan 8.290 nan 0.000 0.525 11 G N 0.656 109.508 108.800 0.087 0.000 2.634 11 G HA2 0.464 4.424 3.960 -0.000 0.000 0.255 11 G HA3 0.464 4.424 3.960 -0.000 0.000 0.255 11 G C -1.970 172.951 174.900 0.034 0.000 1.205 11 G CA -0.929 44.217 45.100 0.077 0.000 0.884 11 G HN 0.109 nan 8.290 nan 0.000 0.549 12 P HA 0.004 nan 4.420 nan 0.000 0.266 12 P C 1.143 178.239 177.300 -0.340 0.000 1.195 12 P CA 0.316 63.342 63.100 -0.124 0.000 0.768 12 P CB 0.767 32.416 31.700 -0.086 0.000 0.838 13 T N -0.214 114.025 114.554 -0.524 0.000 2.915 13 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 13 T C 1.786 176.051 174.700 -0.725 0.000 1.071 13 T CA 1.019 62.437 62.100 -1.136 0.000 1.132 13 T CB -0.796 67.669 68.868 -0.670 0.000 0.878 13 T HN 0.378 nan 8.240 nan 0.000 0.479 14 A N 2.112 124.729 122.820 -0.339 0.000 2.131 14 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 14 A C 2.141 179.660 177.584 -0.108 0.000 1.158 14 A CA 1.359 53.293 52.037 -0.172 0.000 0.665 14 A CB -0.886 18.052 19.000 -0.103 0.000 0.795 14 A HN 0.753 nan 8.150 nan 0.000 0.460 15 N N -1.352 117.275 118.700 -0.121 0.000 2.336 15 N HA 0.058 4.797 4.740 -0.000 0.000 0.189 15 N C -0.774 174.851 175.510 0.193 0.000 1.113 15 N CA -0.318 52.751 53.050 0.030 0.000 0.858 15 N CB 0.168 38.686 38.487 0.052 0.000 0.970 15 N HN 0.394 nan 8.380 nan 0.000 0.471 16 Y N 1.814 122.157 120.300 0.073 0.000 2.597 16 Y HA 0.047 4.597 4.550 -0.000 0.000 0.336 16 Y C -1.097 174.867 175.900 0.107 0.000 1.216 16 Y CA -2.516 55.650 58.100 0.111 0.000 1.463 16 Y CB -0.061 38.435 38.460 0.060 0.000 1.303 16 Y HN 0.087 nan 8.280 nan 0.000 0.576 17 P HA 0.079 nan 4.420 nan 0.000 0.225 17 P C -0.191 177.205 177.300 0.160 0.000 1.156 17 P CA 1.311 64.536 63.100 0.208 0.000 0.787 17 P CB 0.687 32.526 31.700 0.231 0.000 0.802 18 A N -0.738 122.179 122.820 0.160 0.000 2.483 18 A HA 0.335 4.655 4.320 -0.000 0.000 0.294 18 A C -1.584 176.046 177.584 0.076 0.000 1.077 18 A CA -0.578 51.520 52.037 0.103 0.000 0.633 18 A CB -0.198 18.850 19.000 0.080 0.000 1.318 18 A HN -0.066 nan 8.150 nan 0.000 0.455 19 D N 0.692 121.119 120.400 0.044 0.000 2.451 19 D HA 0.148 4.788 4.640 -0.000 0.000 0.254 19 D C 1.270 177.544 176.300 -0.043 0.000 1.204 19 D CA 0.206 54.211 54.000 0.009 0.000 0.896 19 D CB 0.234 41.035 40.800 0.003 0.000 1.136 19 D HN 0.420 nan 8.370 nan 0.000 0.499 20 L N 2.981 124.123 121.223 -0.136 0.000 2.127 20 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 20 L C 2.382 179.163 176.870 -0.150 0.000 1.089 20 L CA 1.596 56.276 54.840 -0.267 0.000 0.757 20 L CB -0.949 40.721 42.059 -0.648 0.000 0.899 20 L HN 0.556 nan 8.230 nan 0.000 0.434 21 T N -5.445 109.033 114.554 -0.127 0.000 3.051 21 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 21 T C 1.609 176.314 174.700 0.009 0.000 1.127 21 T CA 1.348 63.411 62.100 -0.062 0.000 1.107 21 T CB -0.346 68.483 68.868 -0.065 0.000 0.898 21 T HN 0.183 nan 8.240 nan 0.000 0.517 22 T N 1.513 116.074 114.554 0.012 0.000 3.054 22 T HA 0.340 4.690 4.350 -0.000 0.000 0.259 22 T C 0.668 175.401 174.700 0.055 0.000 1.092 22 T CA 0.070 62.188 62.100 0.030 0.000 1.121 22 T CB -0.253 68.629 68.868 0.024 0.000 0.912 22 T HN 0.470 nan 8.240 nan 0.000 0.489 23 I N 4.567 125.192 120.570 0.091 0.000 2.322 23 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 23 I C -2.021 174.149 176.117 0.087 0.000 1.060 23 I CA -2.257 59.098 61.300 0.091 0.000 1.309 23 I CB 0.731 38.771 38.000 0.066 0.000 1.415 23 I HN -0.023 nan 8.210 nan 0.000 0.492 24 P HA 0.337 nan 4.420 nan 0.000 0.274 24 P C -0.010 177.212 177.300 -0.130 0.000 1.231 24 P CA 0.255 63.341 63.100 -0.023 0.000 0.790 24 P CB 1.354 33.045 31.700 -0.015 0.000 0.951 25 G N 1.701 110.417 108.800 -0.141 0.000 2.525 25 G HA2 0.008 3.968 3.960 -0.000 0.000 0.685 25 G HA3 0.008 3.968 3.960 -0.000 0.000 0.685 25 G C -3.368 171.368 174.900 -0.274 0.000 1.285 25 G CA -1.102 43.861 45.100 -0.229 0.000 0.849 25 G HN 0.375 nan 8.290 nan 0.000 0.653 26 P HA 0.311 nan 4.420 nan 0.000 0.265 26 P C -0.485 176.675 177.300 -0.234 0.000 1.193 26 P CA 0.347 63.358 63.100 -0.148 0.000 0.765 26 P CB 0.384 32.008 31.700 -0.127 0.000 0.823 27 W N 2.220 123.463 121.300 -0.094 0.000 2.551 27 W HA 0.522 5.182 4.660 -0.000 0.000 0.330 27 W C -0.830 175.636 176.519 -0.089 0.000 1.063 27 W CA -0.259 57.027 57.345 -0.098 0.000 1.222 27 W CB 1.459 30.850 29.460 -0.115 0.000 1.349 27 W HN 0.033 nan 8.180 nan 0.000 0.536 28 V N 2.401 122.463 119.914 0.247 0.000 2.789 28 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 28 V C -0.028 176.173 176.094 0.177 0.000 1.073 28 V CA -0.914 61.463 62.300 0.128 0.000 0.921 28 V CB 1.699 33.538 31.823 0.027 0.000 1.009 28 V HN 0.642 nan 8.190 nan 0.000 0.426 29 G N 1.977 110.838 108.800 0.102 0.000 2.617 29 G HA2 0.754 4.713 3.960 -0.000 0.000 0.306 29 G HA3 0.754 4.713 3.960 -0.000 0.000 0.306 29 G C -0.980 173.994 174.900 0.123 0.000 1.360 29 G CA -0.344 44.813 45.100 0.094 0.000 0.983 29 G HN 1.102 nan 8.290 nan 0.000 0.496 30 A N 2.676 125.576 122.820 0.133 0.000 2.318 30 A HA 0.777 5.097 4.320 -0.000 0.000 0.317 30 A C 0.459 178.145 177.584 0.169 0.000 1.159 30 A CA -0.188 51.941 52.037 0.155 0.000 0.799 30 A CB 0.580 19.629 19.000 0.082 0.000 1.194 30 A HN 0.804 nan 8.150 nan 0.000 0.479 31 D N 0.811 121.355 120.400 0.240 0.000 3.771 31 D HA -0.269 4.370 4.640 -0.000 0.000 0.145 31 D C 1.326 177.793 176.300 0.277 0.000 0.892 31 D CA 2.054 56.165 54.000 0.185 0.000 1.080 31 D CB -0.638 40.188 40.800 0.044 0.000 0.498 31 D HN 0.742 nan 8.370 nan 0.000 0.499 32 R N 1.010 121.598 120.500 0.147 0.000 2.159 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 32 R C 2.406 178.766 176.300 0.099 0.000 1.131 32 R CA 1.496 57.669 56.100 0.121 0.000 0.982 32 R CB -0.640 29.708 30.300 0.079 0.000 0.868 32 R HN 0.510 nan 8.270 nan 0.000 0.453 33 G N 1.161 110.019 108.800 0.097 0.000 2.440 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 33 G C 1.575 176.479 174.900 0.008 0.000 1.154 33 G CA 0.862 46.000 45.100 0.063 0.000 0.767 33 G HN 0.422 nan 8.290 nan 0.000 0.552 34 A N 0.609 123.445 122.820 0.026 0.000 1.877 34 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 34 A C 2.445 179.938 177.584 -0.152 0.000 1.186 34 A CA 1.302 53.271 52.037 -0.113 0.000 0.620 34 A CB -0.412 18.403 19.000 -0.308 0.000 0.822 34 A HN 0.355 nan 8.150 nan 0.000 0.443 35 L N -1.200 119.977 121.223 -0.076 0.000 2.083 35 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 35 L C 2.836 179.668 176.870 -0.063 0.000 1.083 35 L CA 1.483 56.285 54.840 -0.063 0.000 0.752 35 L CB -0.492 41.578 42.059 0.019 0.000 0.899 35 L HN 0.360 nan 8.230 nan 0.000 0.433 36 R N -0.221 120.252 120.500 -0.045 0.000 2.115 36 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 36 R C 2.293 178.512 176.300 -0.134 0.000 1.100 36 R CA 0.834 56.902 56.100 -0.053 0.000 0.980 36 R CB -0.177 30.130 30.300 0.012 0.000 0.875 36 R HN 0.323 nan 8.270 nan 0.000 0.445 37 L N 0.041 121.151 121.223 -0.189 0.000 2.027 37 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 37 L C 2.308 179.053 176.870 -0.209 0.000 1.074 37 L CA 1.036 55.705 54.840 -0.285 0.000 0.745 37 L CB -0.391 41.499 42.059 -0.281 0.000 0.898 37 L HN 0.020 nan 8.230 nan 0.000 0.433 38 V N -0.069 119.748 119.914 -0.161 0.000 2.261 38 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 38 V C 2.364 178.394 176.094 -0.108 0.000 1.047 38 V CA 1.783 64.004 62.300 -0.131 0.000 1.015 38 V CB -0.594 31.151 31.823 -0.129 0.000 0.642 38 V HN 0.404 nan 8.190 nan 0.000 0.446 39 K N -0.258 120.085 120.400 -0.094 0.000 2.286 39 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 39 K C 2.037 178.590 176.600 -0.079 0.000 1.045 39 K CA 1.266 57.510 56.287 -0.071 0.000 0.935 39 K CB -0.169 32.299 32.500 -0.053 0.000 0.737 39 K HN 0.356 nan 8.250 nan 0.000 0.460 40 R N -0.853 119.580 120.500 -0.111 0.000 2.359 40 R HA 0.067 4.407 4.340 -0.000 0.000 0.231 40 R C 0.773 177.003 176.300 -0.117 0.000 0.913 40 R CA 0.494 56.522 56.100 -0.120 0.000 1.075 40 R CB 0.750 30.945 30.300 -0.175 0.000 1.087 40 R HN 0.304 nan 8.270 nan 0.000 0.515 41 G N 1.029 109.766 108.800 -0.105 0.000 2.143 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 41 G C 0.097 174.937 174.900 -0.099 0.000 0.991 41 G CA -0.112 44.935 45.100 -0.088 0.000 0.689 41 G HN 0.263 nan 8.290 nan 0.000 0.522 42 I N 0.538 121.023 120.570 -0.141 0.000 2.342 42 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 42 I C 0.558 176.612 176.117 -0.105 0.000 1.010 42 I CA -0.755 60.458 61.300 -0.145 0.000 1.308 42 I CB 1.543 39.371 38.000 -0.287 0.000 1.400 42 I HN 0.115 nan 8.210 nan 0.000 0.488 43 Q N 9.222 128.989 119.800 -0.055 0.000 2.337 43 Q HA 0.374 4.714 4.340 -0.000 0.000 0.255 43 Q C -2.506 173.488 176.000 -0.011 0.000 0.997 43 Q CA -1.541 54.238 55.803 -0.041 0.000 0.925 43 Q CB 0.962 29.683 28.738 -0.028 0.000 1.212 43 Q HN 0.261 nan 8.270 nan 0.000 0.436 44 P HA 0.117 nan 4.420 nan 0.000 0.278 44 P C -0.834 176.468 177.300 0.003 0.000 1.238 44 P CA -0.583 62.526 63.100 0.015 0.000 0.794 44 P CB 0.889 32.574 31.700 -0.024 0.000 0.955 48 V N 3.216 123.304 119.914 0.291 0.000 2.487 48 V HA 1.067 5.187 4.120 -0.000 0.000 0.298 48 V C 0.823 177.045 176.094 0.214 0.000 1.028 48 V CA 0.674 63.110 62.300 0.227 0.000 0.860 48 V CB 0.843 32.737 31.823 0.119 0.000 0.991 48 V HN 2.141 nan 8.190 nan 0.000 0.427 49 G N 4.011 112.804 108.800 -0.012 0.000 2.325 49 G HA2 0.230 4.190 3.960 -0.000 0.000 0.285 49 G HA3 0.230 4.190 3.960 -0.000 0.000 0.285 49 G C -1.835 172.668 174.900 -0.661 0.000 1.303 49 G CA -0.370 44.485 45.100 -0.407 0.000 0.970 49 G HN 0.802 nan 8.290 nan 0.000 0.490 50 D N -0.181 119.739 120.400 -0.800 0.000 2.453 50 D HA 0.695 5.335 4.640 -0.000 0.000 0.238 50 D C -0.328 175.578 176.300 -0.657 0.000 1.088 50 D CA -0.407 53.279 54.000 -0.523 0.000 0.854 50 D CB 0.395 41.050 40.800 -0.241 0.000 1.076 50 D HN 0.304 nan 8.370 nan 0.000 0.533 62 V N 1.993 121.876 119.914 -0.053 0.000 2.255 62 V HA 0.352 4.472 4.120 -0.000 0.000 0.243 62 V C 2.864 178.914 176.094 -0.074 0.000 1.038 62 V CA 3.597 65.843 62.300 -0.090 0.000 1.008 62 V CB -1.543 30.244 31.823 -0.061 0.000 0.645 62 V HN 0.779 nan 8.190 nan 0.000 0.449 63 K N -0.073 120.310 120.400 -0.029 0.000 2.113 63 K HA -0.314 4.006 4.320 -0.000 0.000 0.208 63 K C 2.039 178.623 176.600 -0.026 0.000 1.047 63 K CA 2.078 58.357 56.287 -0.013 0.000 0.928 63 K CB -1.188 31.314 32.500 0.004 0.000 0.716 63 K HN 0.814 nan 8.250 nan 0.000 0.446 64 D N -0.361 120.020 120.400 -0.031 0.000 2.097 64 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 64 D C 2.103 178.377 176.300 -0.043 0.000 0.984 64 D CA 1.456 55.436 54.000 -0.032 0.000 0.826 64 D CB -0.016 40.766 40.800 -0.031 0.000 0.973 64 D HN 0.427 nan 8.370 nan 0.000 0.460 65 A N 0.118 122.900 122.820 -0.063 0.000 2.119 65 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 65 A C 1.999 179.535 177.584 -0.080 0.000 1.152 65 A CA 0.398 52.389 52.037 -0.077 0.000 0.708 65 A CB -0.221 18.716 19.000 -0.105 0.000 0.805 65 A HN 0.221 nan 8.150 nan 0.000 0.460 66 L N -0.685 120.491 121.223 -0.078 0.000 2.478 66 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 66 L C 2.232 179.083 176.870 -0.032 0.000 1.140 66 L CA 0.830 55.631 54.840 -0.065 0.000 0.842 66 L CB -0.285 41.741 42.059 -0.054 0.000 0.953 66 L HN 0.197 nan 8.230 nan 0.000 0.452 67 V N -0.510 119.388 119.914 -0.027 0.000 2.358 67 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 67 V C 2.080 178.164 176.094 -0.017 0.000 1.047 67 V CA 1.742 64.032 62.300 -0.016 0.000 1.035 67 V CB -1.000 30.814 31.823 -0.015 0.000 0.658 67 V HN 0.521 nan 8.190 nan 0.000 0.452 68 G N -0.748 108.038 108.800 -0.024 0.000 3.379 68 G HA2 0.504 4.464 3.960 -0.000 0.000 0.253 68 G HA3 0.504 4.464 3.960 -0.000 0.000 0.253 68 G C 0.112 174.998 174.900 -0.023 0.000 1.262 68 G CA 0.758 45.845 45.100 -0.022 0.000 0.959 68 G HN 0.633 nan 8.290 nan 0.000 0.524 69 A N -0.125 122.681 122.820 -0.024 0.000 2.539 69 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 69 A C -0.582 176.996 177.584 -0.009 0.000 1.073 69 A CA -0.754 51.270 52.037 -0.022 0.000 0.700 69 A CB 1.216 20.192 19.000 -0.041 0.000 1.296 69 A HN 0.145 nan 8.150 nan 0.000 0.405 70 I N 1.915 122.482 120.570 -0.005 0.000 2.436 70 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 70 I C -0.470 175.662 176.117 0.024 0.000 1.083 70 I CA -0.154 61.150 61.300 0.006 0.000 1.372 70 I CB 0.928 38.928 38.000 -0.000 0.000 1.408 70 I HN 0.266 nan 8.210 nan 0.000 0.516 71 V N 8.066 128.003 119.914 0.039 0.000 2.383 71 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 71 V C 0.136 176.278 176.094 0.080 0.000 1.036 71 V CA -0.526 61.821 62.300 0.078 0.000 0.889 71 V CB 1.622 33.498 31.823 0.089 0.000 0.985 71 V HN 0.384 nan 8.190 nan 0.000 0.459 72 V N 4.861 124.836 119.914 0.102 0.000 2.378 72 V HA 0.593 4.713 4.120 -0.000 0.000 0.288 72 V C 0.490 176.632 176.094 0.080 0.000 1.016 72 V CA -0.802 61.544 62.300 0.078 0.000 0.840 72 V CB 1.302 33.163 31.823 0.063 0.000 0.994 72 V HN 0.972 nan 8.190 nan 0.000 0.431 73 K N 5.769 126.202 120.400 0.056 0.000 2.126 73 K HA 0.698 5.018 4.320 -0.000 0.000 0.257 73 K C -2.635 173.978 176.600 0.023 0.000 1.007 73 K CA -1.578 54.724 56.287 0.026 0.000 0.928 73 K CB -0.175 32.338 32.500 0.023 0.000 1.013 73 K HN 0.585 nan 8.250 nan 0.000 0.473 74 P HA 0.137 nan 4.420 nan 0.000 0.269 74 P C -0.820 176.506 177.300 0.043 0.000 1.215 74 P CA -0.141 62.969 63.100 0.017 0.000 0.780 74 P CB 0.702 32.392 31.700 -0.016 0.000 0.898 75 D N 0.148 120.595 120.400 0.079 0.000 2.668 75 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 75 D C 1.102 177.442 176.300 0.067 0.000 1.150 75 D CA -0.293 53.759 54.000 0.086 0.000 1.090 75 D CB -0.422 40.463 40.800 0.142 0.000 1.244 75 D HN 0.244 nan 8.370 nan 0.000 0.636 76 Q N -1.339 118.494 119.800 0.054 0.000 2.226 76 Q HA 0.187 4.527 4.340 -0.000 0.000 0.199 76 Q C 1.872 177.866 176.000 -0.010 0.000 0.945 76 Q CA 1.951 57.767 55.803 0.021 0.000 0.861 76 Q CB -1.612 27.134 28.738 0.013 0.000 0.953 76 Q HN 0.746 nan 8.270 nan 0.000 0.490 77 D N -0.435 119.928 120.400 -0.061 0.000 2.333 77 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 77 D C 0.535 176.645 176.300 -0.316 0.000 0.984 77 D CA 0.558 54.431 54.000 -0.212 0.000 0.873 77 D CB -0.054 40.551 40.800 -0.325 0.000 0.935 77 D HN 0.777 nan 8.370 nan 0.000 0.521 78 H N -0.953 118.174 119.070 0.095 0.000 2.621 78 H HA 0.531 5.086 4.556 -0.000 0.000 0.360 78 H C 0.603 175.972 175.328 0.068 0.000 1.163 78 H CA -0.245 55.868 56.048 0.109 0.000 1.194 78 H CB 2.031 31.896 29.762 0.172 0.000 1.649 78 H HN 0.151 nan 8.280 nan 0.000 0.532 79 T N -1.305 113.358 114.554 0.182 0.000 2.868 79 T HA 0.007 4.357 4.350 -0.000 0.000 0.292 79 T C 0.696 175.458 174.700 0.103 0.000 1.028 79 T CA -0.660 61.499 62.100 0.100 0.000 1.059 79 T CB 0.744 69.646 68.868 0.057 0.000 0.991 79 T HN 0.488 nan 8.240 nan 0.000 0.531 80 D N 0.894 121.329 120.400 0.059 0.000 2.178 80 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 80 D C 2.152 178.476 176.300 0.040 0.000 0.980 80 D CA 1.214 55.243 54.000 0.047 0.000 0.842 80 D CB -0.519 40.290 40.800 0.015 0.000 0.948 80 D HN 0.688 nan 8.370 nan 0.000 0.472 81 T N 0.680 115.240 114.554 0.012 0.000 2.777 81 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 81 T C 1.948 176.651 174.700 0.004 0.000 1.040 81 T CA 0.938 63.035 62.100 -0.006 0.000 1.141 81 T CB -0.085 68.754 68.868 -0.049 0.000 0.868 81 T HN 0.233 nan 8.240 nan 0.000 0.444 82 Q N 0.233 120.025 119.800 -0.013 0.000 2.084 82 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 82 Q C 2.319 178.433 176.000 0.189 0.000 0.978 82 Q CA 1.039 56.814 55.803 -0.047 0.000 0.844 82 Q CB -0.337 28.361 28.738 -0.066 0.000 0.898 82 Q HN 0.293 nan 8.270 nan 0.000 0.426 83 L N 0.732 122.030 121.223 0.124 0.000 2.046 83 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 83 L C 2.152 179.052 176.870 0.051 0.000 1.077 83 L CA 2.053 56.925 54.840 0.053 0.000 0.747 83 L CB -0.852 41.255 42.059 0.081 0.000 0.896 83 L HN 0.131 nan 8.230 nan 0.000 0.432 84 A N -0.277 122.575 122.820 0.054 0.000 1.877 84 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 84 A C 2.190 179.770 177.584 -0.008 0.000 1.186 84 A CA 1.918 53.968 52.037 0.023 0.000 0.620 84 A CB -0.735 18.282 19.000 0.029 0.000 0.822 84 A HN 0.425 nan 8.150 nan 0.000 0.443 85 I N -0.036 120.568 120.570 0.057 0.000 2.142 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 85 I C 2.438 178.566 176.117 0.019 0.000 1.078 85 I CA 2.074 63.417 61.300 0.072 0.000 1.343 85 I CB -1.120 37.051 38.000 0.285 0.000 1.046 85 I HN 0.462 nan 8.210 nan 0.000 0.405 86 K N 0.785 121.282 120.400 0.162 0.000 2.057 86 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 86 K C 2.266 178.808 176.600 -0.097 0.000 1.049 86 K CA 1.849 58.129 56.287 -0.012 0.000 0.931 86 K CB 0.094 32.590 32.500 -0.007 0.000 0.714 86 K HN 0.133 nan 8.250 nan 0.000 0.440 87 S N 0.905 116.567 115.700 -0.063 0.000 2.383 87 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 87 S C 1.871 176.397 174.600 -0.124 0.000 1.026 87 S CA 1.202 59.363 58.200 -0.065 0.000 0.981 87 S CB -0.210 62.970 63.200 -0.033 0.000 0.818 87 S HN 0.264 nan 8.310 nan 0.000 0.472 88 I N 0.406 120.851 120.570 -0.208 0.000 2.142 88 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 88 I C 1.917 177.797 176.117 -0.396 0.000 1.078 88 I CA 1.442 62.544 61.300 -0.330 0.000 1.343 88 I CB -0.349 37.358 38.000 -0.488 0.000 1.046 88 I HN 0.203 nan 8.210 nan 0.000 0.405 89 F N 1.053 120.738 119.950 -0.441 0.000 2.186 89 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 89 F C 2.527 178.167 175.800 -0.266 0.000 1.090 89 F CA 1.382 59.065 58.000 -0.529 0.000 1.307 89 F CB -0.528 37.696 39.000 -1.295 0.000 1.019 89 F HN 0.097 nan 8.300 nan 0.000 0.489 90 E N -0.639 119.549 120.200 -0.020 0.000 2.112 90 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 90 E C 2.018 178.627 176.600 0.016 0.000 0.979 90 E CA 1.066 57.497 56.400 0.053 0.000 0.814 90 E CB -0.150 29.592 29.700 0.069 0.000 0.762 90 E HN 0.551 nan 8.360 nan 0.000 0.460 91 Q N 0.016 119.800 119.800 -0.027 0.000 2.287 91 Q HA 0.105 4.445 4.340 -0.000 0.000 0.201 91 Q C 2.185 178.160 176.000 -0.043 0.000 0.946 91 Q CA 0.494 56.281 55.803 -0.027 0.000 0.868 91 Q CB 0.312 29.032 28.738 -0.030 0.000 0.967 91 Q HN 0.199 nan 8.270 nan 0.000 0.516 92 L N 0.512 121.685 121.223 -0.083 0.000 2.307 92 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 92 L C 0.100 176.918 176.870 -0.086 0.000 1.099 92 L CA 0.154 54.937 54.840 -0.096 0.000 0.816 92 L CB -0.031 41.942 42.059 -0.143 0.000 0.952 92 L HN 0.227 nan 8.230 nan 0.000 0.455 93 Q N 0.281 120.034 119.800 -0.077 0.000 2.431 93 Q HA -0.172 4.168 4.340 -0.000 0.000 0.344 93 Q C -2.100 173.891 176.000 -0.014 0.000 1.384 93 Q CA -0.234 55.567 55.803 -0.004 0.000 0.984 93 Q CB -1.648 27.111 28.738 0.035 0.000 1.204 93 Q HN 0.390 nan 8.270 nan 0.000 0.392 94 P HA 0.108 nan 4.420 nan 0.000 0.279 94 P C 0.014 177.330 177.300 0.027 0.000 1.276 94 P CA -0.339 62.707 63.100 -0.089 0.000 0.801 94 P CB 0.794 32.362 31.700 -0.220 0.000 1.127 95 D N -0.817 119.593 120.400 0.016 0.000 2.249 95 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 95 D C 0.311 176.688 176.300 0.129 0.000 0.962 95 D CA 1.273 55.323 54.000 0.082 0.000 0.860 95 D CB 0.661 41.487 40.800 0.044 0.000 0.955 95 D HN 0.497 nan 8.370 nan 0.000 0.505 96 E N -0.527 119.688 120.200 0.026 0.000 2.413 96 E HA 0.474 4.824 4.350 -0.000 0.000 0.277 96 E C -1.363 175.145 176.600 -0.153 0.000 0.958 96 E CA -0.673 55.746 56.400 0.033 0.000 0.779 96 E CB 3.404 33.103 29.700 -0.001 0.000 1.278 96 E HN -0.292 nan 8.360 nan 0.000 0.456 97 V N 1.791 121.669 119.914 -0.060 0.000 2.483 97 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 97 V C -1.066 175.070 176.094 0.070 0.000 1.027 97 V CA -0.630 61.568 62.300 -0.169 0.000 0.855 97 V CB 1.497 33.145 31.823 -0.291 0.000 0.995 97 V HN 0.633 nan 8.190 nan 0.000 0.424 98 H N 4.938 123.933 119.070 -0.126 0.000 2.519 98 H HA 0.472 5.028 4.556 -0.000 0.000 0.316 98 H C -0.532 174.694 175.328 -0.170 0.000 1.065 98 H CA -0.699 55.251 56.048 -0.163 0.000 1.264 98 H CB 1.832 31.509 29.762 -0.141 0.000 1.413 98 H HN 0.405 nan 8.280 nan 0.000 0.465 99 L N 5.237 126.407 121.223 -0.089 0.000 2.260 99 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 99 L C -1.043 175.740 176.870 -0.144 0.000 1.057 99 L CA -0.408 54.413 54.840 -0.033 0.000 0.811 99 L CB 0.046 42.115 42.059 0.017 0.000 1.184 99 L HN 0.610 nan 8.230 nan 0.000 0.429 100 Y N 1.303 121.669 120.300 0.111 0.000 2.528 100 Y HA 0.491 5.041 4.550 -0.000 0.000 0.335 100 Y C 1.184 177.165 175.900 0.134 0.000 1.093 100 Y CA -0.115 58.061 58.100 0.126 0.000 1.134 100 Y CB 1.888 40.449 38.460 0.169 0.000 1.253 100 Y HN 0.687 nan 8.280 nan 0.000 0.478 101 G N 0.183 109.202 108.800 0.365 0.000 2.168 101 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 101 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 101 G C 0.732 175.747 174.900 0.191 0.000 0.997 101 G CA 0.543 45.866 45.100 0.372 0.000 0.708 101 G HN 1.063 nan 8.290 nan 0.000 0.520 102 A N -0.758 122.143 122.820 0.135 0.000 2.275 102 A HA 0.582 4.902 4.320 -0.000 0.000 0.212 102 A C 1.473 179.085 177.584 0.046 0.000 1.201 102 A CA 1.851 53.927 52.037 0.064 0.000 0.843 102 A CB 0.001 19.026 19.000 0.043 0.000 0.873 102 A HN 1.634 nan 8.150 nan 0.000 0.492 103 T N -4.607 109.986 114.554 0.064 0.000 2.910 103 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 103 T C 0.485 175.206 174.700 0.036 0.000 1.050 103 T CA -0.049 62.074 62.100 0.037 0.000 1.011 103 T CB 1.313 70.201 68.868 0.033 0.000 1.195 103 T HN 1.901 nan 8.240 nan 0.000 0.540 104 G N -0.648 108.161 108.800 0.015 0.000 2.782 104 G HA2 0.333 4.293 3.960 -0.000 0.000 0.228 104 G HA3 0.333 4.293 3.960 -0.000 0.000 0.228 104 G C 0.658 175.564 174.900 0.009 0.000 1.372 104 G CA 0.246 45.350 45.100 0.006 0.000 0.862 104 G HN 2.572 nan 8.290 nan 0.000 0.547 105 G N -0.319 108.481 108.800 0.001 0.000 2.596 105 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.295 105 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.295 105 G C 0.529 175.429 174.900 -0.000 0.000 1.240 105 G CA 1.115 46.218 45.100 0.005 0.000 0.985 105 G HN 1.584 nan 8.290 nan 0.000 0.555 106 R N 0.425 120.931 120.500 0.011 0.000 2.458 106 R HA 0.269 4.609 4.340 -0.000 0.000 0.303 106 R C 1.687 177.967 176.300 -0.034 0.000 1.013 106 R CA -0.077 56.006 56.100 -0.029 0.000 1.026 106 R CB 0.197 30.454 30.300 -0.072 0.000 0.948 106 R HN 0.429 nan 8.270 nan 0.000 0.417 107 L N 2.524 123.710 121.223 -0.062 0.000 2.217 107 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 107 L C 1.884 178.683 176.870 -0.119 0.000 1.107 107 L CA 1.032 55.824 54.840 -0.080 0.000 0.783 107 L CB -0.369 41.646 42.059 -0.073 0.000 0.919 107 L HN 0.734 nan 8.230 nan 0.000 0.442 108 D N -1.582 118.739 120.400 -0.132 0.000 2.144 108 D HA -0.243 4.397 4.640 -0.000 0.000 0.200 108 D C 1.916 178.148 176.300 -0.113 0.000 0.978 108 D CA 1.440 55.348 54.000 -0.153 0.000 0.833 108 D CB -0.473 40.227 40.800 -0.165 0.000 0.961 108 D HN 0.305 nan 8.370 nan 0.000 0.470 109 H N 0.463 119.474 119.070 -0.099 0.000 2.357 109 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 109 H C 2.306 177.559 175.328 -0.126 0.000 1.082 109 H CA 0.733 56.728 56.048 -0.088 0.000 1.342 109 H CB -0.560 29.174 29.762 -0.048 0.000 1.389 109 H HN 0.186 nan 8.280 nan 0.000 0.511 110 L N 0.300 121.524 121.223 0.001 0.000 1.989 110 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 110 L C 2.129 178.858 176.870 -0.237 0.000 1.071 110 L CA 1.305 56.094 54.840 -0.085 0.000 0.749 110 L CB -0.374 41.637 42.059 -0.081 0.000 0.890 110 L HN 0.175 nan 8.230 nan 0.000 0.431 111 L N -0.366 120.619 121.223 -0.397 0.000 2.093 111 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 111 L C 2.842 179.224 176.870 -0.814 0.000 1.085 111 L CA 0.972 55.276 54.840 -0.893 0.000 0.755 111 L CB -0.882 40.491 42.059 -1.144 0.000 0.904 111 L HN 0.369 nan 8.230 nan 0.000 0.435 112 A N 0.056 122.653 122.820 -0.371 0.000 1.933 112 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 112 A C 1.204 178.707 177.584 -0.135 0.000 1.175 112 A CA 0.940 52.874 52.037 -0.171 0.000 0.628 112 A CB -0.770 18.205 19.000 -0.042 0.000 0.814 112 A HN 0.491 nan 8.150 nan 0.000 0.444 116 L N 1.659 122.886 121.223 0.008 0.000 2.042 116 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 116 L C 2.125 178.916 176.870 -0.131 0.000 1.076 116 L CA 2.498 57.267 54.840 -0.120 0.000 0.749 116 L CB -0.151 41.797 42.059 -0.185 0.000 0.893 116 L HN -0.114 nan 8.230 nan 0.000 0.432 117 V N -3.037 116.768 119.914 -0.182 0.000 3.444 117 V HA -0.122 3.998 4.120 -0.000 0.000 0.271 117 V C 2.040 178.128 176.094 -0.009 0.000 1.188 117 V CA 0.909 63.149 62.300 -0.100 0.000 1.168 117 V CB -0.756 30.881 31.823 -0.310 0.000 0.810 117 V HN 0.402 nan 8.190 nan 0.000 0.500 118 L N -0.053 121.178 121.223 0.014 0.000 2.156 118 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 118 L C 1.465 178.379 176.870 0.073 0.000 1.095 118 L CA 1.008 55.876 54.840 0.047 0.000 0.770 118 L CB -0.442 41.645 42.059 0.046 0.000 0.914 118 L HN 0.385 nan 8.230 nan 0.000 0.439 119 D N 0.810 121.275 120.400 0.108 0.000 2.434 119 D HA -0.017 4.622 4.640 -0.000 0.000 0.252 119 D C -1.626 174.770 176.300 0.159 0.000 1.185 119 D CA -1.321 52.774 54.000 0.158 0.000 0.886 119 D CB 1.634 42.584 40.800 0.250 0.000 1.148 119 D HN -0.087 nan 8.370 nan 0.000 0.483 120 P HA -0.202 nan 4.420 nan 0.000 0.218 120 P C 1.385 178.658 177.300 -0.044 0.000 1.150 120 P CA 0.714 63.826 63.100 0.020 0.000 0.841 120 P CB 0.337 32.044 31.700 0.012 0.000 0.784 121 V N -2.771 117.140 119.914 -0.005 0.000 2.719 121 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 121 V C 1.596 177.417 176.094 -0.455 0.000 1.065 121 V CA 1.528 63.706 62.300 -0.204 0.000 1.086 121 V CB -0.975 30.767 31.823 -0.135 0.000 0.700 121 V HN 0.044 nan 8.190 nan 0.000 0.467 122 F N -0.740 119.142 119.950 -0.114 0.000 2.720 122 F HA 0.279 4.806 4.527 -0.000 0.000 0.301 122 F C 2.208 177.943 175.800 -0.107 0.000 1.103 122 F CA 0.010 57.990 58.000 -0.033 0.000 1.291 122 F CB -0.156 38.944 39.000 0.166 0.000 1.086 122 F HN -0.119 nan 8.300 nan 0.000 0.592 123 R N 1.376 121.883 120.500 0.013 0.000 2.120 123 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 123 R C 2.374 178.608 176.300 -0.109 0.000 1.123 123 R CA 1.628 57.717 56.100 -0.017 0.000 0.975 123 R CB -0.256 30.043 30.300 -0.000 0.000 0.866 123 R HN 0.465 nan 8.270 nan 0.000 0.446 124 Q N -0.544 119.066 119.800 -0.317 0.000 2.234 124 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 124 Q C 0.711 176.499 176.000 -0.354 0.000 0.980 124 Q CA 1.169 56.728 55.803 -0.406 0.000 0.869 124 Q CB -0.119 28.209 28.738 -0.682 0.000 0.912 124 Q HN 0.467 nan 8.270 nan 0.000 0.436 125 W N -0.027 121.154 121.300 -0.199 0.000 3.278 125 W HA 0.441 5.101 4.660 -0.000 0.000 0.308 125 W C 2.110 178.548 176.519 -0.136 0.000 1.253 125 W CA -0.259 56.882 57.345 -0.341 0.000 1.759 125 W CB -0.329 28.731 29.460 -0.668 0.000 1.093 125 W HN 0.312 nan 8.180 nan 0.000 0.648 126 A N 2.060 124.945 122.820 0.109 0.000 1.915 126 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 126 A C -0.121 177.545 177.584 0.136 0.000 1.198 126 A CA 1.984 54.082 52.037 0.102 0.000 0.647 126 A CB -1.875 17.182 19.000 0.095 0.000 0.825 126 A HN 0.076 nan 8.150 nan 0.000 0.456 127 P HA -0.117 nan 4.420 nan 0.000 0.222 127 P C 0.851 178.181 177.300 0.050 0.000 1.147 127 P CA 1.214 64.313 63.100 -0.002 0.000 0.790 127 P CB -0.048 31.681 31.700 0.049 0.000 0.780 128 Q N -1.172 118.710 119.800 0.137 0.000 2.220 128 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 128 Q C 0.198 176.393 176.000 0.325 0.000 0.865 128 Q CA -0.016 55.920 55.803 0.221 0.000 0.960 128 Q CB 0.368 29.256 28.738 0.250 0.000 1.097 128 Q HN 0.308 nan 8.270 nan 0.000 0.493 129 I N 0.902 121.646 120.570 0.291 0.000 2.465 129 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 129 I C -0.621 175.670 176.117 0.290 0.000 1.014 129 I CA -0.847 60.643 61.300 0.316 0.000 1.093 129 I CB 1.932 40.122 38.000 0.317 0.000 1.267 129 I HN -0.167 nan 8.210 nan 0.000 0.431 130 K N 6.843 127.358 120.400 0.192 0.000 2.482 130 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 130 K C -1.744 174.826 176.600 -0.049 0.000 0.936 130 K CA -0.565 55.741 56.287 0.032 0.000 0.791 130 K CB 1.789 34.211 32.500 -0.131 0.000 1.213 130 K HN 0.542 nan 8.250 nan 0.000 0.428 131 L N 5.752 126.941 121.223 -0.057 0.000 2.307 131 L HA 0.568 4.907 4.340 -0.000 0.000 0.282 131 L C -0.334 176.410 176.870 -0.211 0.000 1.051 131 L CA -0.918 53.864 54.840 -0.097 0.000 0.804 131 L CB 1.025 43.087 42.059 0.005 0.000 1.197 131 L HN 0.582 nan 8.230 nan 0.000 0.431 132 I N 2.531 122.916 120.570 -0.308 0.000 2.569 132 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 132 I C -1.217 174.822 176.117 -0.129 0.000 1.088 132 I CA -0.559 60.563 61.300 -0.296 0.000 1.047 132 I CB 2.298 39.981 38.000 -0.529 0.000 1.237 132 I HN 0.611 nan 8.210 nan 0.000 0.421 133 D N 4.392 124.789 120.400 -0.006 0.000 2.664 133 D HA 0.207 4.847 4.640 -0.000 0.000 0.292 133 D C 0.337 176.695 176.300 0.097 0.000 1.214 133 D CA -0.915 53.146 54.000 0.101 0.000 0.932 133 D CB 1.013 41.868 40.800 0.091 0.000 1.420 133 D HN 0.533 nan 8.370 nan 0.000 0.471 134 K N -0.759 119.710 120.400 0.116 0.000 2.211 134 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 134 K C 1.167 177.804 176.600 0.063 0.000 1.047 134 K CA 1.545 57.887 56.287 0.092 0.000 0.935 134 K CB -0.142 32.410 32.500 0.088 0.000 0.728 134 K HN 0.414 nan 8.250 nan 0.000 0.452 135 Q N -0.246 119.586 119.800 0.053 0.000 2.246 135 Q HA 0.220 4.560 4.340 -0.000 0.000 0.222 135 Q C -0.405 175.619 176.000 0.041 0.000 0.851 135 Q CA -0.199 55.634 55.803 0.050 0.000 0.945 135 Q CB 0.764 29.533 28.738 0.053 0.000 1.122 135 Q HN 0.325 nan 8.270 nan 0.000 0.508 136 N N 0.414 119.127 118.700 0.021 0.000 2.357 136 N HA 0.334 5.074 4.740 -0.000 0.000 0.284 136 N C -1.229 174.257 175.510 -0.040 0.000 1.236 136 N CA -0.276 52.772 53.050 -0.004 0.000 0.774 136 N CB 2.252 40.732 38.487 -0.013 0.000 1.534 136 N HN -0.049 nan 8.380 nan 0.000 0.478 137 S N -0.476 115.186 115.700 -0.063 0.000 2.614 137 S HA 0.626 5.096 4.470 -0.000 0.000 0.288 137 S C -1.076 173.442 174.600 -0.136 0.000 1.137 137 S CA -0.567 57.569 58.200 -0.108 0.000 0.992 137 S CB 1.161 64.308 63.200 -0.087 0.000 1.026 137 S HN 0.221 nan 8.310 nan 0.000 0.486 138 V N 4.075 123.876 119.914 -0.188 0.000 2.483 138 V HA 0.612 4.732 4.120 -0.000 0.000 0.297 138 V C -0.153 175.694 176.094 -0.412 0.000 1.027 138 V CA -0.673 61.450 62.300 -0.295 0.000 0.855 138 V CB 1.546 33.195 31.823 -0.289 0.000 0.995 138 V HN 0.960 nan 8.190 nan 0.000 0.424 139 R N 3.305 123.524 120.500 -0.468 0.000 2.832 139 R HA 0.798 5.137 4.340 -0.000 0.000 0.271 139 R C -1.610 174.265 176.300 -0.709 0.000 0.996 139 R CA -0.578 55.249 56.100 -0.455 0.000 0.977 139 R CB 2.306 32.472 30.300 -0.224 0.000 1.168 139 R HN 0.539 nan 8.270 nan 0.000 0.482 140 F N 0.879 120.673 119.950 -0.260 0.000 2.532 140 F HA 0.543 5.070 4.527 -0.000 0.000 0.321 140 F C -0.557 175.019 175.800 -0.373 0.000 1.089 140 F CA -0.687 57.231 58.000 -0.136 0.000 0.926 140 F CB 1.349 40.341 39.000 -0.013 0.000 1.168 140 F HN 0.247 nan 8.300 nan 0.000 0.459 141 F N 2.200 122.306 119.950 0.259 0.000 2.577 141 F HA 0.639 5.166 4.527 -0.000 0.000 0.318 141 F C -0.819 175.291 175.800 0.517 0.000 1.065 141 F CA -1.011 57.145 58.000 0.261 0.000 0.929 141 F CB 1.493 40.603 39.000 0.183 0.000 1.237 141 F HN 0.085 nan 8.300 nan 0.000 0.468 142 L N 2.866 124.454 121.223 0.608 0.000 2.352 142 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 142 L C -2.246 174.782 176.870 0.263 0.000 1.034 142 L CA -2.731 52.378 54.840 0.450 0.000 0.806 142 L CB 0.569 42.786 42.059 0.264 0.000 1.244 142 L HN 0.289 nan 8.230 nan 0.000 0.447 143 P HA 0.281 nan 4.420 nan 0.000 0.263 143 P C -0.151 176.953 177.300 -0.327 0.000 1.168 143 P CA 0.617 63.291 63.100 -0.709 0.000 0.759 143 P CB 0.313 31.835 31.700 -0.298 0.000 0.782 144 G N 1.974 110.522 108.800 -0.421 0.000 2.345 144 G HA2 0.188 4.148 3.960 -0.000 0.000 0.285 144 G HA3 0.188 4.148 3.960 -0.000 0.000 0.285 144 G C -2.160 172.519 174.900 -0.370 0.000 1.297 144 G CA -0.674 44.239 45.100 -0.310 0.000 0.875 144 G HN 0.357 nan 8.290 nan 0.000 0.506 145 D N 0.100 120.102 120.400 -0.663 0.000 2.375 145 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 145 D C -1.135 174.619 176.300 -0.909 0.000 1.061 145 D CA 0.185 53.871 54.000 -0.523 0.000 0.834 145 D CB 1.815 42.421 40.800 -0.324 0.000 1.247 145 D HN 0.329 nan 8.370 nan 0.000 0.489 146 Y N -0.204 119.797 120.300 -0.498 0.000 2.615 146 Y HA 0.378 4.928 4.550 -0.000 0.000 0.341 146 Y C -0.115 175.535 175.900 -0.417 0.000 1.089 146 Y CA -0.980 56.792 58.100 -0.547 0.000 1.049 146 Y CB 2.137 40.037 38.460 -0.934 0.000 1.296 146 Y HN 0.109 nan 8.280 nan 0.000 0.470 147 Q N 2.986 122.808 119.800 0.037 0.000 2.304 147 Q HA 0.692 5.032 4.340 -0.000 0.000 0.270 147 Q C -1.622 174.478 176.000 0.167 0.000 1.035 147 Q CA -0.643 55.213 55.803 0.089 0.000 0.781 147 Q CB 1.934 30.758 28.738 0.144 0.000 1.261 147 Q HN 0.749 nan 8.270 nan 0.000 0.444 148 I N -0.515 120.198 120.570 0.238 0.000 2.846 148 I HA 0.687 4.857 4.170 -0.000 0.000 0.307 148 I C -0.641 175.637 176.117 0.267 0.000 1.053 148 I CA -0.876 60.618 61.300 0.323 0.000 1.050 148 I CB 2.495 40.777 38.000 0.471 0.000 1.239 148 I HN 0.309 nan 8.210 nan 0.000 0.439 149 T N 2.148 116.776 114.554 0.124 0.000 2.855 149 T HA 0.298 4.648 4.350 -0.000 0.000 0.281 149 T C -0.320 174.137 174.700 -0.405 0.000 1.007 149 T CA -0.683 61.346 62.100 -0.120 0.000 1.009 149 T CB 1.609 70.434 68.868 -0.072 0.000 0.983 149 T HN 0.619 nan 8.240 nan 0.000 0.455 150 K N 2.036 121.859 120.400 -0.962 0.000 2.382 150 K HA 0.071 4.391 4.320 -0.000 0.000 0.275 150 K C -0.248 176.111 176.600 -0.401 0.000 1.009 150 K CA 0.030 55.660 56.287 -1.094 0.000 0.970 150 K CB 0.462 32.282 32.500 -1.134 0.000 0.934 150 K HN 0.567 nan 8.250 nan 0.000 0.479 151 E N 2.734 122.799 120.200 -0.225 0.000 2.152 151 E HA 0.089 4.439 4.350 -0.000 0.000 0.285 151 E C 0.724 177.262 176.600 -0.102 0.000 1.043 151 E CA -0.268 56.066 56.400 -0.110 0.000 0.839 151 E CB 1.276 30.948 29.700 -0.047 0.000 1.069 151 E HN 0.771 nan 8.360 nan 0.000 0.399 152 A N 4.525 127.292 122.820 -0.089 0.000 1.940 152 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 152 A C 1.621 179.172 177.584 -0.055 0.000 1.190 152 A CA 2.267 54.261 52.037 -0.072 0.000 0.647 152 A CB -0.329 18.640 19.000 -0.052 0.000 0.821 152 A HN 0.792 nan 8.150 nan 0.000 0.457 153 D N -1.450 118.926 120.400 -0.040 0.000 2.340 153 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 153 D C 0.001 176.281 176.300 -0.034 0.000 1.039 153 D CA 0.268 54.250 54.000 -0.029 0.000 0.866 153 D CB 0.031 40.824 40.800 -0.011 0.000 0.913 153 D HN 0.135 nan 8.370 nan 0.000 0.523 154 K N 0.794 121.169 120.400 -0.041 0.000 2.138 154 K HA 0.374 4.694 4.320 -0.000 0.000 0.263 154 K C 0.849 177.396 176.600 -0.088 0.000 0.965 154 K CA -0.576 55.688 56.287 -0.038 0.000 0.868 154 K CB 2.495 35.000 32.500 0.008 0.000 1.083 154 K HN -0.076 nan 8.250 nan 0.000 0.443 155 R N 0.615 120.992 120.500 -0.206 0.000 2.191 155 R HA 0.131 4.470 4.340 -0.000 0.000 0.196 155 R C -0.033 176.032 176.300 -0.391 0.000 0.991 155 R CA 0.502 56.359 56.100 -0.405 0.000 1.075 155 R CB 0.375 30.196 30.300 -0.798 0.000 1.040 155 R HN 0.439 nan 8.270 nan 0.000 0.526 156 Y N 0.149 120.493 120.300 0.074 0.000 2.419 156 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 156 Y C -0.281 175.647 175.900 0.046 0.000 1.162 156 Y CA -1.287 56.852 58.100 0.064 0.000 1.174 156 Y CB 1.090 39.574 38.460 0.039 0.000 1.228 156 Y HN -0.145 nan 8.280 nan 0.000 0.473 157 L N 1.951 123.269 121.223 0.159 0.000 2.408 157 L HA 0.951 5.291 4.340 -0.000 0.000 0.268 157 L C -1.217 175.576 176.870 -0.129 0.000 0.986 157 L CA -0.811 53.985 54.840 -0.074 0.000 0.820 157 L CB 1.695 43.579 42.059 -0.293 0.000 1.303 157 L HN 0.714 nan 8.230 nan 0.000 0.411 158 A N 3.896 126.531 122.820 -0.308 0.000 2.455 158 A HA 0.788 5.107 4.320 -0.000 0.000 0.300 158 A C -1.748 175.543 177.584 -0.489 0.000 1.040 158 A CA -0.336 51.566 52.037 -0.225 0.000 0.697 158 A CB 0.838 19.789 19.000 -0.082 0.000 1.265 158 A HN 0.503 nan 8.150 nan 0.000 0.407 159 F N 1.335 121.252 119.950 -0.054 0.000 2.427 159 F HA 0.560 5.087 4.527 -0.000 0.000 0.346 159 F C 0.080 175.891 175.800 0.018 0.000 1.120 159 F CA -0.524 57.401 58.000 -0.125 0.000 1.033 159 F CB 2.377 41.256 39.000 -0.202 0.000 1.126 159 F HN 0.231 nan 8.300 nan 0.000 0.462 160 V N 4.695 124.647 119.914 0.063 0.000 2.380 160 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 160 V C -2.532 173.576 176.094 0.024 0.000 1.011 160 V CA -1.947 60.385 62.300 0.054 0.000 0.826 160 V CB 1.181 33.014 31.823 0.016 0.000 1.040 160 V HN 0.484 nan 8.190 nan 0.000 0.441 161 P HA 0.249 nan 4.420 nan 0.000 0.270 161 P C -0.063 177.212 177.300 -0.042 0.000 1.242 161 P CA 0.280 63.365 63.100 -0.024 0.000 0.768 161 P CB 0.605 32.297 31.700 -0.013 0.000 0.820 167 L N 2.718 124.047 121.223 0.176 0.000 2.317 167 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 167 L C -0.657 176.211 176.870 -0.003 0.000 1.024 167 L CA 0.167 55.062 54.840 0.093 0.000 0.810 167 L CB 1.771 43.804 42.059 -0.043 0.000 1.240 167 L HN 0.664 nan 8.230 nan 0.000 0.427 168 T N 6.473 121.032 114.554 0.008 0.000 2.809 168 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 168 T C -0.571 174.057 174.700 -0.120 0.000 0.992 168 T CA -0.211 61.858 62.100 -0.051 0.000 0.957 168 T CB 0.785 69.657 68.868 0.007 0.000 0.942 168 T HN 0.456 nan 8.240 nan 0.000 0.439 169 L N 6.078 127.171 121.223 -0.216 0.000 2.384 169 L HA 0.344 4.684 4.340 -0.000 0.000 0.261 169 L C -1.567 175.221 176.870 -0.137 0.000 1.024 169 L CA -1.928 52.745 54.840 -0.278 0.000 0.899 169 L CB 1.933 43.684 42.059 -0.514 0.000 1.243 169 L HN 0.392 nan 8.230 nan 0.000 0.449 170 P HA -0.057 nan 4.420 nan 0.000 0.227 170 P C 0.122 177.429 177.300 0.011 0.000 1.161 170 P CA 0.855 63.945 63.100 -0.015 0.000 0.788 170 P CB 0.392 32.094 31.700 0.004 0.000 0.822 171 D N -1.603 118.821 120.400 0.039 0.000 2.740 171 D HA 0.220 4.860 4.640 -0.000 0.000 0.301 171 D C -0.093 176.223 176.300 0.026 0.000 1.408 171 D CA -0.354 53.678 54.000 0.053 0.000 0.808 171 D CB -0.217 40.662 40.800 0.132 0.000 1.128 171 D HN -0.015 nan 8.370 nan 0.000 0.465 172 E N 0.217 120.407 120.200 -0.017 0.000 2.259 172 E HA 0.325 4.675 4.350 -0.000 0.000 0.257 172 E C 1.161 177.722 176.600 -0.066 0.000 0.998 172 E CA -0.792 55.591 56.400 -0.029 0.000 0.866 172 E CB 1.927 31.617 29.700 -0.018 0.000 1.220 172 E HN -0.078 nan 8.360 nan 0.000 0.415 173 K N 0.075 120.413 120.400 -0.103 0.000 2.074 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 173 K C -0.361 175.949 176.600 -0.482 0.000 1.048 173 K CA 1.518 57.627 56.287 -0.297 0.000 0.926 173 K CB 0.015 32.297 32.500 -0.363 0.000 0.713 173 K HN 0.385 nan 8.250 nan 0.000 0.444 174 Y N 0.579 120.875 120.300 -0.008 0.000 2.393 174 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 174 Y C -0.304 175.536 175.900 -0.100 0.000 0.988 174 Y CA -0.951 57.126 58.100 -0.037 0.000 1.078 174 Y CB 2.021 40.472 38.460 -0.015 0.000 1.203 174 Y HN 0.011 nan 8.280 nan 0.000 0.453 175 Q N 2.643 122.450 119.800 0.012 0.000 2.418 175 Q HA 0.854 5.194 4.340 -0.000 0.000 0.276 175 Q C -1.476 174.419 176.000 -0.175 0.000 1.081 175 Q CA -1.203 54.542 55.803 -0.097 0.000 0.864 175 Q CB 2.833 31.528 28.738 -0.071 0.000 1.384 175 Q HN 0.557 nan 8.270 nan 0.000 0.467 176 L N 0.546 121.639 121.223 -0.217 0.000 2.482 176 L HA 0.392 4.732 4.340 -0.000 0.000 0.263 176 L C -1.426 175.356 176.870 -0.146 0.000 0.957 176 L CA -0.798 53.895 54.840 -0.245 0.000 0.836 176 L CB 2.351 44.166 42.059 -0.407 0.000 1.324 176 L HN 0.579 nan 8.230 nan 0.000 0.406 177 D N 3.180 123.525 120.400 -0.093 0.000 2.477 177 D HA 0.467 5.107 4.640 -0.000 0.000 0.239 177 D C 0.586 176.887 176.300 0.000 0.000 1.102 177 D CA 0.189 54.163 54.000 -0.042 0.000 0.901 177 D CB 1.344 42.127 40.800 -0.029 0.000 1.026 177 D HN 0.718 nan 8.370 nan 0.000 0.515 178 A N 2.671 125.505 122.820 0.024 0.000 2.704 178 A HA -0.107 4.213 4.320 -0.000 0.000 0.299 178 A C 0.769 178.469 177.584 0.194 0.000 1.507 178 A CA 0.898 53.005 52.037 0.117 0.000 0.776 178 A CB -1.946 17.099 19.000 0.075 0.000 1.027 178 A HN 0.780 nan 8.150 nan 0.000 0.475 179 A N -0.463 122.407 122.820 0.082 0.000 2.450 179 A HA 0.502 4.822 4.320 -0.000 0.000 0.255 179 A C -0.141 177.506 177.584 0.104 0.000 1.096 179 A CA 0.260 52.340 52.037 0.072 0.000 0.778 179 A CB 0.037 18.997 19.000 -0.067 0.000 1.031 179 A HN 1.474 nan 8.150 nan 0.000 0.494 180 Y N 2.722 122.989 120.300 -0.056 0.000 2.323 180 Y HA 0.444 4.993 4.550 -0.000 0.000 0.331 180 Y C 0.216 176.035 175.900 -0.136 0.000 1.092 180 Y CA -0.829 57.136 58.100 -0.224 0.000 1.150 180 Y CB 1.134 39.400 38.460 -0.323 0.000 1.200 180 Y HN 0.809 nan 8.280 nan 0.000 0.472 181 N N 2.949 121.137 118.700 -0.853 0.000 2.399 181 N HA 0.548 5.288 4.740 -0.000 0.000 0.280 181 N C -0.610 174.207 175.510 -1.153 0.000 1.008 181 N CA -0.557 52.037 53.050 -0.760 0.000 0.894 181 N CB 2.030 40.265 38.487 -0.420 0.000 1.273 181 N HN 0.608 nan 8.380 nan 0.000 0.486 182 A N 1.465 123.684 122.820 -1.002 0.000 2.238 182 A HA 0.193 4.513 4.320 -0.000 0.000 0.208 182 A C -0.597 176.756 177.584 -0.384 0.000 1.177 182 A CA 0.551 52.235 52.037 -0.589 0.000 0.804 182 A CB -0.773 18.131 19.000 -0.160 0.000 0.823 182 A HN 0.812 nan 8.150 nan 0.000 0.482 183 Y N -5.734 114.441 120.300 -0.208 0.000 2.713 183 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 183 Y C -3.463 172.325 175.900 -0.188 0.000 1.222 183 Y CA -3.800 54.200 58.100 -0.168 0.000 1.061 183 Y CB -0.276 38.105 38.460 -0.132 0.000 1.314 183 Y HN -0.190 nan 8.280 nan 0.000 0.453 184 P HA 0.271 nan 4.420 nan 0.000 0.262 184 P C -0.863 176.434 177.300 -0.006 0.000 1.182 184 P CA 0.633 63.699 63.100 -0.057 0.000 0.761 184 P CB 0.583 32.194 31.700 -0.148 0.000 0.795 185 I N 1.174 121.677 120.570 -0.111 0.000 2.752 185 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 185 I C -1.137 174.820 176.117 -0.267 0.000 1.219 185 I CA -0.661 60.500 61.300 -0.233 0.000 1.030 185 I CB 2.088 39.824 38.000 -0.439 0.000 1.259 185 I HN 0.114 nan 8.210 nan 0.000 0.423 186 S N 6.260 121.779 115.700 -0.302 0.000 2.520 186 S HA 0.436 4.906 4.470 -0.000 0.000 0.324 186 S C -1.454 173.005 174.600 -0.234 0.000 1.069 186 S CA -0.447 57.644 58.200 -0.182 0.000 1.121 186 S CB 0.229 63.377 63.200 -0.087 0.000 0.971 186 S HN 0.527 nan 8.310 nan 0.000 0.463 187 W N 4.970 126.261 121.300 -0.015 0.000 1.864 187 W HA 0.515 5.175 4.660 -0.000 0.000 0.425 187 W C 0.843 177.353 176.519 -0.015 0.000 0.791 187 W CA -0.702 56.636 57.345 -0.011 0.000 1.650 187 W CB -0.249 29.226 29.460 0.026 0.000 1.791 187 W HN 0.775 nan 8.180 nan 0.000 0.266 188 A N 1.238 124.115 122.820 0.095 0.000 2.296 188 A HA 0.505 4.825 4.320 -0.000 0.000 0.264 188 A C 1.150 178.755 177.584 0.035 0.000 1.097 188 A CA 0.055 52.111 52.037 0.030 0.000 0.811 188 A CB 0.192 19.165 19.000 -0.045 0.000 1.072 188 A HN 0.663 nan 8.150 nan 0.000 0.495 189 S N -0.209 115.494 115.700 0.006 0.000 3.698 189 S HA -0.140 4.330 4.470 -0.000 0.000 0.338 189 S C 0.186 174.914 174.600 0.213 0.000 1.089 189 S CA 0.861 59.087 58.200 0.045 0.000 0.991 189 S CB -1.927 61.240 63.200 -0.055 0.000 0.909 189 S HN 0.954 nan 8.310 nan 0.000 0.485 190 N N 1.597 120.436 118.700 0.232 0.000 2.476 190 N HA 0.759 5.499 4.740 -0.000 0.000 0.287 190 N C 0.022 175.675 175.510 0.239 0.000 1.262 190 N CA 0.749 53.993 53.050 0.324 0.000 0.980 190 N CB 1.154 39.810 38.487 0.282 0.000 1.163 190 N HN 0.680 nan 8.380 nan 0.000 0.592 191 E N -0.528 119.761 120.200 0.149 0.000 2.390 191 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 191 E C -1.515 175.103 176.600 0.031 0.000 0.992 191 E CA -0.684 55.777 56.400 0.103 0.000 0.790 191 E CB 0.246 30.026 29.700 0.133 0.000 1.248 191 E HN 0.404 nan 8.360 nan 0.000 0.447 192 F N 1.230 121.209 119.950 0.048 0.000 2.429 192 F HA 0.455 4.982 4.527 -0.000 0.000 0.348 192 F C 1.038 176.843 175.800 0.009 0.000 1.109 192 F CA 0.153 58.175 58.000 0.036 0.000 1.232 192 F CB 1.951 40.962 39.000 0.019 0.000 1.157 192 F HN 0.313 nan 8.300 nan 0.000 0.564 193 S N 2.463 118.281 115.700 0.197 0.000 2.434 193 S HA 0.613 5.083 4.470 -0.000 0.000 0.318 193 S C 0.404 175.076 174.600 0.121 0.000 1.062 193 S CA -0.159 58.102 58.200 0.103 0.000 1.116 193 S CB 0.503 63.734 63.200 0.052 0.000 0.977 193 S HN 1.177 nan 8.310 nan 0.000 0.480 194 G N 3.653 112.508 108.800 0.092 0.000 2.545 194 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 194 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 194 G C 0.254 175.170 174.900 0.028 0.000 1.314 194 G CA -0.014 45.119 45.100 0.054 0.000 0.906 194 G HN 0.553 nan 8.290 nan 0.000 0.563 195 N N 0.012 118.697 118.700 -0.026 0.000 2.325 195 N HA 0.268 5.008 4.740 -0.000 0.000 0.182 195 N C 1.036 176.434 175.510 -0.187 0.000 1.088 195 N CA 1.783 54.748 53.050 -0.142 0.000 0.879 195 N CB 0.303 38.727 38.487 -0.105 0.000 0.983 195 N HN 1.156 nan 8.380 nan 0.000 0.471 196 T N -3.867 110.689 114.554 0.004 0.000 2.887 196 T HA 0.842 5.192 4.350 -0.000 0.000 0.292 196 T C -0.066 174.790 174.700 0.261 0.000 1.087 196 T CA -0.666 61.484 62.100 0.083 0.000 1.009 196 T CB 1.902 70.758 68.868 -0.020 0.000 1.203 196 T HN 0.003 nan 8.240 nan 0.000 0.518 197 G N 0.071 108.975 108.800 0.174 0.000 2.703 197 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 197 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 197 G C -1.685 173.143 174.900 -0.120 0.000 1.451 197 G CA -0.780 44.351 45.100 0.051 0.000 0.869 197 G HN 0.877 nan 8.290 nan 0.000 0.516 198 H N -0.328 118.848 119.070 0.177 0.000 2.651 198 H HA 0.787 5.343 4.556 -0.000 0.000 0.353 198 H C -0.764 174.666 175.328 0.171 0.000 1.178 198 H CA -0.346 55.761 56.048 0.097 0.000 1.224 198 H CB 2.250 32.017 29.762 0.009 0.000 1.702 198 H HN 0.689 nan 8.280 nan 0.000 0.550 199 F N -1.307 118.729 119.950 0.143 0.000 2.708 199 F HA 0.497 5.024 4.527 -0.000 0.000 0.309 199 F C -1.222 174.667 175.800 0.149 0.000 1.120 199 F CA -0.788 57.221 58.000 0.016 0.000 0.978 199 F CB 1.544 40.473 39.000 -0.118 0.000 1.283 199 F HN 0.420 nan 8.300 nan 0.000 0.439 200 S N 2.502 118.403 115.700 0.334 0.000 2.540 200 S HA 0.895 5.365 4.470 -0.000 0.000 0.275 200 S C -1.655 173.226 174.600 0.469 0.000 1.123 200 S CA -0.547 57.833 58.200 0.299 0.000 0.907 200 S CB 1.213 64.458 63.200 0.075 0.000 1.081 200 S HN 1.288 nan 8.310 nan 0.000 0.476 201 F N 1.995 122.067 119.950 0.203 0.000 2.654 201 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 201 F C -0.065 175.844 175.800 0.182 0.000 1.108 201 F CA -1.185 56.932 58.000 0.195 0.000 0.957 201 F CB 0.730 39.863 39.000 0.222 0.000 1.309 201 F HN 0.447 nan 8.300 nan 0.000 0.446 202 D N 0.585 121.095 120.400 0.183 0.000 2.398 202 D HA 0.586 5.226 4.640 -0.000 0.000 0.210 202 D C 0.078 176.438 176.300 0.101 0.000 1.094 202 D CA 0.449 54.487 54.000 0.063 0.000 0.839 202 D CB 0.651 41.522 40.800 0.117 0.000 0.963 202 D HN 0.920 nan 8.370 nan 0.000 0.506 203 A N -1.091 121.862 122.820 0.223 0.000 2.540 203 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 203 A C 0.597 178.387 177.584 0.343 0.000 1.083 203 A CA -0.194 51.978 52.037 0.225 0.000 0.650 203 A CB 0.658 19.780 19.000 0.203 0.000 1.292 203 A HN 0.788 nan 8.150 nan 0.000 0.435 204 G N -1.623 107.321 108.800 0.240 0.000 2.564 204 G HA2 0.192 4.152 3.960 -0.000 0.000 0.273 204 G HA3 0.192 4.152 3.960 -0.000 0.000 0.273 204 G C -0.178 174.922 174.900 0.333 0.000 1.242 204 G CA 0.181 45.417 45.100 0.227 0.000 0.951 204 G HN 1.989 nan 8.290 nan 0.000 0.564 205 V N 0.143 120.222 119.914 0.275 0.000 2.709 205 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 205 V C -0.273 175.934 176.094 0.188 0.000 1.062 205 V CA -0.450 62.037 62.300 0.312 0.000 0.901 205 V CB 1.601 33.561 31.823 0.227 0.000 1.003 205 V HN 1.028 nan 8.190 nan 0.000 0.425 206 L N 4.234 125.527 121.223 0.116 0.000 2.322 206 L HA 0.931 5.271 4.340 -0.000 0.000 0.281 206 L C 0.118 177.037 176.870 0.082 0.000 1.014 206 L CA -0.128 54.629 54.840 -0.139 0.000 0.815 206 L CB 1.475 43.036 42.059 -0.831 0.000 1.247 206 L HN 0.793 nan 8.230 nan 0.000 0.421 207 A N 4.920 127.750 122.820 0.017 0.000 2.304 207 A HA 0.762 5.082 4.320 -0.000 0.000 0.323 207 A C -1.157 176.307 177.584 -0.199 0.000 1.195 207 A CA -0.529 51.436 52.037 -0.120 0.000 0.826 207 A CB 1.179 20.128 19.000 -0.083 0.000 1.184 207 A HN 0.513 nan 8.150 nan 0.000 0.496 208 V N 4.153 123.920 119.914 -0.245 0.000 2.409 208 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 208 V C -0.420 175.500 176.094 -0.290 0.000 1.020 208 V CA -0.112 61.981 62.300 -0.345 0.000 0.848 208 V CB 1.110 32.753 31.823 -0.300 0.000 0.990 208 V HN 0.734 nan 8.190 nan 0.000 0.430 209 I N 4.643 125.037 120.570 -0.294 0.000 2.389 209 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 209 I C -0.185 175.855 176.117 -0.128 0.000 0.999 209 I CA -0.443 60.747 61.300 -0.183 0.000 1.129 209 I CB 1.759 39.680 38.000 -0.132 0.000 1.288 209 I HN 0.532 nan 8.210 nan 0.000 0.444 210 Q N 5.180 124.946 119.800 -0.057 0.000 2.307 210 Q HA 0.523 4.863 4.340 -0.000 0.000 0.262 210 Q C -0.654 175.371 176.000 0.042 0.000 0.961 210 Q CA -0.529 55.289 55.803 0.025 0.000 0.882 210 Q CB 2.436 31.214 28.738 0.066 0.000 1.264 210 Q HN 0.831 nan 8.270 nan 0.000 0.446 211 S N 2.376 118.141 115.700 0.108 0.000 2.704 211 S HA 0.877 5.347 4.470 -0.000 0.000 0.296 211 S C -0.717 173.998 174.600 0.192 0.000 1.138 211 S CA -1.048 57.234 58.200 0.136 0.000 0.875 211 S CB 2.157 65.441 63.200 0.140 0.000 1.151 211 S HN 0.726 nan 8.310 nan 0.000 0.500 212 R N -0.267 120.340 120.500 0.178 0.000 2.781 212 R HA 0.675 5.015 4.340 -0.000 0.000 0.269 212 R C -1.634 174.779 176.300 0.189 0.000 1.025 212 R CA -0.947 55.241 56.100 0.146 0.000 0.914 212 R CB 0.506 30.834 30.300 0.047 0.000 1.236 212 R HN 0.504 nan 8.270 nan 0.000 0.465 213 D N 0.000 120.507 120.400 0.178 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 54.087 54.000 0.146 0.000 0.868 213 D CB 0.000 40.894 40.800 0.156 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683