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 1kmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 G N 2.613 111.409 108.800 -0.006 0.000 2.928 2 G HA2 0.545 4.503 3.960 -0.005 0.000 0.163 2 G HA3 0.545 4.503 3.960 -0.005 0.000 0.163 2 G C 0.478 175.372 174.900 -0.011 0.000 1.573 2 G CA 0.384 45.484 45.100 0.000 0.000 1.084 2 G HN 1.147 nan 8.290 nan 0.000 0.569 3 S N -1.065 114.619 115.700 -0.027 0.000 2.632 3 S HA 0.509 4.976 4.470 -0.005 0.000 0.267 3 S C -0.483 174.024 174.600 -0.154 0.000 1.276 3 S CA -0.525 57.651 58.200 -0.041 0.000 0.998 3 S CB 1.511 64.699 63.200 -0.019 0.000 0.953 3 S HN 0.615 nan 8.310 nan 0.000 0.547 4 L N 2.064 123.199 121.223 -0.147 0.000 2.296 4 L HA 0.591 4.928 4.340 -0.005 0.000 0.286 4 L C -1.018 175.707 176.870 -0.242 0.000 1.023 4 L CA -0.168 54.556 54.840 -0.194 0.000 0.812 4 L CB 0.737 42.722 42.059 -0.123 0.000 1.223 4 L HN 0.789 nan 8.230 nan 0.000 0.421 5 N N 3.759 122.262 118.700 -0.329 0.000 2.264 5 N HA 0.463 5.200 4.740 -0.005 0.000 0.288 5 N C -1.612 173.888 175.510 -0.017 0.000 1.094 5 N CA -0.452 52.400 53.050 -0.329 0.000 0.817 5 N CB 1.949 39.742 38.487 -1.157 0.000 1.604 5 N HN 0.478 nan 8.380 nan 0.000 0.473 6 C N 1.334 120.775 119.300 0.235 0.000 2.435 6 C HA 0.680 5.137 4.460 -0.005 0.000 0.333 6 C C 0.381 175.721 174.990 0.584 0.000 1.202 6 C CA -0.654 58.634 59.018 0.451 0.000 1.830 6 C CB 0.508 28.525 27.740 0.462 0.000 2.326 6 C HN 0.695 nan 8.230 nan 0.000 0.507 7 I N 2.444 123.401 120.570 0.644 0.000 2.569 7 I HA 0.794 4.961 4.170 -0.005 0.000 0.290 7 I C -1.226 175.172 176.117 0.468 0.000 1.088 7 I CA -0.167 61.468 61.300 0.557 0.000 1.047 7 I CB 1.380 39.666 38.000 0.477 0.000 1.237 7 I HN 0.508 nan 8.210 nan 0.000 0.421 8 V N 6.420 126.484 119.914 0.250 0.000 3.120 8 V HA 0.895 5.012 4.120 -0.005 0.000 0.303 8 V C -1.237 174.916 176.094 0.099 0.000 1.238 8 V CA -0.215 62.148 62.300 0.105 0.000 1.008 8 V CB 2.224 33.786 31.823 -0.436 0.000 1.064 8 V HN 0.869 nan 8.190 nan 0.000 0.434 9 A N 4.148 127.058 122.820 0.150 0.000 2.331 9 A HA 0.920 5.237 4.320 -0.005 0.000 0.320 9 A C -0.879 176.788 177.584 0.138 0.000 1.138 9 A CA -0.174 51.923 52.037 0.100 0.000 0.790 9 A CB 1.566 20.660 19.000 0.156 0.000 1.206 9 A HN 1.878 nan 8.150 nan 0.000 0.470 10 V N 0.745 120.632 119.914 -0.044 0.000 2.760 10 V HA 0.816 4.933 4.120 -0.005 0.000 0.309 10 V C 0.157 176.232 176.094 -0.032 0.000 1.077 10 V CA -0.225 62.111 62.300 0.061 0.000 0.910 10 V CB 0.930 32.746 31.823 -0.011 0.000 1.008 10 V HN 1.290 nan 8.190 nan 0.000 0.424 11 S N 2.230 118.034 115.700 0.174 0.000 2.617 11 S HA 0.218 4.685 4.470 -0.005 0.000 0.259 11 S C 0.990 175.680 174.600 0.149 0.000 1.301 11 S CA 0.596 58.912 58.200 0.193 0.000 0.984 11 S CB 1.000 64.492 63.200 0.488 0.000 0.954 11 S HN 0.974 nan 8.310 nan 0.000 0.572 12 Q N 0.976 120.854 119.800 0.130 0.000 2.170 12 Q HA -0.151 4.186 4.340 -0.005 0.000 0.203 12 Q C 1.301 177.375 176.000 0.123 0.000 0.976 12 Q CA 1.725 57.582 55.803 0.090 0.000 0.858 12 Q CB -0.277 28.493 28.738 0.053 0.000 0.907 12 Q HN 0.872 nan 8.270 nan 0.000 0.433 13 N N -0.672 118.137 118.700 0.181 0.000 2.313 13 N HA -0.038 4.699 4.740 -0.005 0.000 0.207 13 N C -0.179 175.539 175.510 0.346 0.000 1.141 13 N CA 0.352 53.537 53.050 0.225 0.000 0.830 13 N CB 0.407 39.038 38.487 0.240 0.000 1.008 13 N HN 0.211 nan 8.380 nan 0.000 0.481 14 M N -1.799 117.985 119.600 0.308 0.000 2.939 14 M HA -0.114 4.363 4.480 -0.005 0.000 0.202 14 M C 0.409 176.969 176.300 0.432 0.000 0.592 14 M CA 0.650 56.167 55.300 0.362 0.000 0.749 14 M CB -2.326 30.487 32.600 0.355 0.000 2.692 14 M HN 0.349 nan 8.290 nan 0.000 0.382 15 G N 1.321 110.306 108.800 0.308 0.000 2.415 15 G HA2 0.583 4.540 3.960 -0.005 0.000 0.269 15 G HA3 0.583 4.540 3.960 -0.005 0.000 0.269 15 G C 0.865 175.843 174.900 0.129 0.000 1.209 15 G CA -0.120 44.971 45.100 -0.014 0.000 0.835 15 G HN 0.755 nan 8.290 nan 0.000 0.534 16 I N -0.281 120.265 120.570 -0.041 0.000 4.160 16 I HA 0.595 4.762 4.170 -0.005 0.000 0.325 16 I C 0.396 176.408 176.117 -0.176 0.000 1.455 16 I CA -0.444 60.872 61.300 0.027 0.000 1.142 16 I CB 0.729 38.848 38.000 0.198 0.000 1.262 16 I HN 0.651 nan 8.210 nan 0.000 0.483 17 G N 1.364 109.990 108.800 -0.290 0.000 2.556 17 G HA2 0.519 4.476 3.960 -0.005 0.000 0.294 17 G HA3 0.519 4.476 3.960 -0.005 0.000 0.294 17 G C -2.241 172.501 174.900 -0.265 0.000 1.516 17 G CA -0.753 44.177 45.100 -0.283 0.000 0.824 17 G HN 0.106 nan 8.290 nan 0.000 0.535 18 K N 0.948 121.214 120.400 -0.223 0.000 2.619 18 K HA 0.501 4.818 4.320 -0.005 0.000 0.251 18 K C 0.368 176.899 176.600 -0.115 0.000 0.987 18 K CA -0.585 55.612 56.287 -0.150 0.000 0.844 18 K CB 0.562 32.982 32.500 -0.133 0.000 1.237 18 K HN 0.466 nan 8.250 nan 0.000 0.447 19 N N 3.280 121.935 118.700 -0.075 0.000 2.716 19 N HA -0.219 4.518 4.740 -0.005 0.000 0.250 19 N C 0.423 175.893 175.510 -0.067 0.000 1.033 19 N CA 1.827 54.842 53.050 -0.057 0.000 0.727 19 N CB -1.099 37.359 38.487 -0.048 0.000 0.950 19 N HN 1.180 nan 8.380 nan 0.000 0.541 20 G N -2.930 105.826 108.800 -0.074 0.000 2.148 20 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.254 20 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.254 20 G C 0.069 174.909 174.900 -0.099 0.000 0.981 20 G CA 1.488 46.548 45.100 -0.066 0.000 0.670 20 G HN 1.048 nan 8.290 nan 0.000 0.528 21 D N -0.813 119.500 120.400 -0.144 0.000 2.585 21 D HA 0.836 5.473 4.640 -0.005 0.000 0.254 21 D C 0.419 176.536 176.300 -0.306 0.000 1.067 21 D CA -0.482 53.402 54.000 -0.194 0.000 1.090 21 D CB 0.694 41.395 40.800 -0.166 0.000 1.408 21 D HN 0.606 nan 8.370 nan 0.000 0.554 22 L N -0.071 120.910 121.223 -0.404 0.000 2.439 22 L HA 0.316 4.653 4.340 -0.005 0.000 0.269 22 L C -1.303 175.086 176.870 -0.803 0.000 1.179 22 L CA -1.059 53.326 54.840 -0.759 0.000 0.828 22 L CB 1.267 42.764 42.059 -0.937 0.000 1.106 22 L HN 0.467 nan 8.230 nan 0.000 0.467 23 P HA -0.070 nan 4.420 nan 0.000 0.225 23 P C -0.881 176.108 177.300 -0.519 0.000 1.156 23 P CA 0.692 63.451 63.100 -0.568 0.000 0.787 23 P CB 0.116 31.627 31.700 -0.314 0.000 0.802 24 W N -0.594 120.342 121.300 -0.606 0.000 2.576 24 W HA 0.664 5.322 4.660 -0.003 0.000 0.360 24 W C -2.588 173.728 176.519 -0.339 0.000 1.109 24 W CA -3.067 53.778 57.345 -0.833 0.000 1.237 24 W CB -1.152 27.576 29.460 -1.219 0.000 1.369 24 W HN -0.338 nan 8.180 nan 0.000 0.609 25 P HA 0.119 nan 4.420 nan 0.000 0.271 25 P C -2.226 175.125 177.300 0.085 0.000 1.233 25 P CA -1.045 62.078 63.100 0.037 0.000 0.789 25 P CB -0.271 31.467 31.700 0.063 0.000 0.951 26 P HA 0.108 nan 4.420 nan 0.000 0.267 26 P C -0.590 176.611 177.300 -0.165 0.000 1.205 26 P CA 0.603 63.747 63.100 0.074 0.000 0.765 26 P CB 0.235 32.051 31.700 0.194 0.000 0.828 27 L N 4.172 125.065 121.223 -0.550 0.000 2.335 27 L HA 0.389 4.727 4.340 -0.005 0.000 0.268 27 L C 2.000 178.368 176.870 -0.836 0.000 1.037 27 L CA -0.539 53.965 54.840 -0.560 0.000 0.895 27 L CB 0.983 42.713 42.059 -0.548 0.000 1.266 27 L HN 0.365 nan 8.230 nan 0.000 0.439 28 R N 1.886 122.135 120.500 -0.418 0.000 2.105 28 R HA -0.147 4.190 4.340 -0.005 0.000 0.239 28 R C 1.479 177.730 176.300 -0.081 0.000 1.135 28 R CA 1.605 57.581 56.100 -0.208 0.000 0.967 28 R CB 0.206 30.502 30.300 -0.006 0.000 0.861 28 R HN 0.644 nan 8.270 nan 0.000 0.442 29 N N 0.533 119.217 118.700 -0.026 0.000 2.396 29 N HA -0.139 4.598 4.740 -0.005 0.000 0.180 29 N C 1.449 177.082 175.510 0.206 0.000 1.028 29 N CA 0.615 53.738 53.050 0.121 0.000 0.893 29 N CB -0.076 38.514 38.487 0.171 0.000 0.967 29 N HN 0.319 nan 8.380 nan 0.000 0.440 30 E N 0.988 121.209 120.200 0.036 0.000 2.072 30 E HA -0.072 4.275 4.350 -0.005 0.000 0.191 30 E C 1.707 178.473 176.600 0.277 0.000 0.985 30 E CA 0.685 57.133 56.400 0.081 0.000 0.801 30 E CB -0.173 29.281 29.700 -0.411 0.000 0.750 30 E HN 0.400 nan 8.360 nan 0.000 0.452 31 F N 0.450 120.480 119.950 0.132 0.000 2.161 31 F HA -0.169 4.356 4.527 -0.004 0.000 0.300 31 F C 2.856 178.765 175.800 0.182 0.000 1.089 31 F CA 0.824 58.900 58.000 0.127 0.000 1.282 31 F CB -0.228 38.798 39.000 0.044 0.000 1.010 31 F HN 0.010 nan 8.300 nan 0.000 0.485 32 R N -0.060 120.631 120.500 0.318 0.000 2.092 32 R HA -0.224 4.113 4.340 -0.005 0.000 0.231 32 R C 2.275 178.675 176.300 0.166 0.000 1.119 32 R CA 1.478 57.703 56.100 0.208 0.000 0.970 32 R CB -0.674 29.726 30.300 0.167 0.000 0.864 32 R HN 0.393 nan 8.270 nan 0.000 0.440 33 Y N 0.148 120.501 120.300 0.089 0.000 2.145 33 Y HA -0.292 4.255 4.550 -0.004 0.000 0.286 33 Y C 1.904 177.760 175.900 -0.074 0.000 1.145 33 Y CA 2.026 60.089 58.100 -0.062 0.000 1.148 33 Y CB -0.507 37.843 38.460 -0.183 0.000 0.981 33 Y HN 0.147 nan 8.280 nan 0.000 0.507 34 F N 1.315 121.189 119.950 -0.127 0.000 2.091 34 F HA -0.326 4.198 4.527 -0.005 0.000 0.299 34 F C 2.637 178.218 175.800 -0.364 0.000 1.103 34 F CA 2.399 60.238 58.000 -0.268 0.000 1.228 34 F CB -0.774 38.220 39.000 -0.010 0.000 0.984 34 F HN 0.182 nan 8.300 nan 0.000 0.477 35 Q N 1.111 120.834 119.800 -0.128 0.000 2.061 35 Q HA -0.274 4.063 4.340 -0.005 0.000 0.204 35 Q C 2.526 178.296 176.000 -0.383 0.000 0.984 35 Q CA 2.170 57.837 55.803 -0.227 0.000 0.846 35 Q CB -0.574 28.165 28.738 0.002 0.000 0.902 35 Q HN 0.564 nan 8.270 nan 0.000 0.421 36 R N -0.839 119.462 120.500 -0.332 0.000 2.066 36 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 36 R C 2.383 178.393 176.300 -0.483 0.000 1.131 36 R CA 1.538 57.447 56.100 -0.318 0.000 0.955 36 R CB -0.066 30.104 30.300 -0.217 0.000 0.851 36 R HN 0.226 nan 8.270 nan 0.000 0.432 37 M N 0.380 119.522 119.600 -0.765 0.000 2.086 37 M HA -0.103 4.374 4.480 -0.005 0.000 0.261 37 M C 2.361 177.929 176.300 -1.220 0.000 1.067 37 M CA 2.231 56.959 55.300 -0.954 0.000 1.116 37 M CB -1.253 30.556 32.600 -1.318 0.000 1.348 37 M HN 0.305 nan 8.290 nan 0.000 0.407 38 T N -2.841 110.822 114.554 -1.484 0.000 3.023 38 T HA -0.031 4.316 4.350 -0.005 0.000 0.266 38 T C 1.651 175.903 174.700 -0.747 0.000 1.093 38 T CA 1.539 62.670 62.100 -1.615 0.000 1.129 38 T CB -0.733 67.224 68.868 -1.519 0.000 0.899 38 T HN 0.499 nan 8.240 nan 0.000 0.491 39 T N -0.956 113.293 114.554 -0.509 0.000 3.044 39 T HA 0.132 4.479 4.350 -0.005 0.000 0.255 39 T C 0.959 175.570 174.700 -0.149 0.000 1.073 39 T CA 0.052 62.000 62.100 -0.253 0.000 1.125 39 T CB -0.635 68.118 68.868 -0.192 0.000 0.908 39 T HN 0.278 nan 8.240 nan 0.000 0.480 40 T N 3.111 117.568 114.554 -0.161 0.000 2.814 40 T HA 0.479 4.827 4.350 -0.005 0.000 0.297 40 T C -0.256 174.444 174.700 -0.000 0.000 0.956 40 T CA -0.219 61.837 62.100 -0.072 0.000 1.123 40 T CB 1.003 69.825 68.868 -0.078 0.000 0.902 40 T HN 0.378 nan 8.240 nan 0.000 0.528 41 S N 1.480 117.186 115.700 0.011 0.000 2.513 41 S HA 0.403 4.870 4.470 -0.005 0.000 0.299 41 S C 1.287 175.902 174.600 0.026 0.000 1.087 41 S CA -0.660 57.561 58.200 0.035 0.000 1.012 41 S CB 1.213 64.432 63.200 0.031 0.000 1.044 41 S HN 0.692 nan 8.310 nan 0.000 0.485 42 S N 2.740 118.460 115.700 0.033 0.000 2.522 42 S HA 0.128 4.595 4.470 -0.005 0.000 0.227 42 S C 0.343 174.954 174.600 0.019 0.000 0.986 42 S CA -0.028 58.187 58.200 0.025 0.000 0.929 42 S CB -0.276 62.942 63.200 0.031 0.000 0.769 42 S HN 0.500 nan 8.310 nan 0.000 0.529 43 V N 4.482 124.407 119.914 0.019 0.000 2.350 43 V HA 0.293 4.411 4.120 -0.005 0.000 0.276 43 V C 0.294 176.394 176.094 0.010 0.000 1.028 43 V CA -1.071 61.238 62.300 0.014 0.000 0.860 43 V CB 1.087 32.919 31.823 0.015 0.000 0.990 43 V HN 0.505 nan 8.190 nan 0.000 0.453 44 E N 4.083 124.287 120.200 0.007 0.000 2.414 44 E HA 0.232 4.580 4.350 -0.005 0.000 0.263 44 E C 1.033 177.635 176.600 0.003 0.000 1.000 44 E CA 0.588 56.991 56.400 0.004 0.000 0.914 44 E CB 0.838 30.540 29.700 0.003 0.000 0.948 44 E HN 1.032 nan 8.360 nan 0.000 0.444 45 G N 3.246 112.047 108.800 0.002 0.000 2.284 45 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.247 45 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.247 45 G C 0.217 175.117 174.900 0.000 0.000 1.012 45 G CA 0.525 45.625 45.100 0.000 0.000 0.618 45 G HN 0.547 nan 8.290 nan 0.000 0.521 46 K N 0.487 120.889 120.400 0.003 0.000 2.090 46 K HA 0.582 4.899 4.320 -0.005 0.000 0.250 46 K C 0.250 176.854 176.600 0.006 0.000 1.004 46 K CA -0.246 56.044 56.287 0.005 0.000 0.919 46 K CB 0.785 33.291 32.500 0.009 0.000 1.045 46 K HN 0.391 nan 8.250 nan 0.000 0.471 47 Q N 0.868 120.672 119.800 0.008 0.000 2.387 47 Q HA 0.285 4.622 4.340 -0.005 0.000 0.273 47 Q C -0.838 175.182 176.000 0.033 0.000 1.089 47 Q CA -1.062 54.748 55.803 0.013 0.000 0.824 47 Q CB 1.743 30.483 28.738 0.004 0.000 1.367 47 Q HN 0.419 nan 8.270 nan 0.000 0.443 48 N N 1.006 119.736 118.700 0.052 0.000 2.513 48 N HA 0.258 4.995 4.740 -0.005 0.000 0.274 48 N C -1.033 174.539 175.510 0.102 0.000 1.189 48 N CA -0.368 52.746 53.050 0.106 0.000 0.975 48 N CB 0.599 39.200 38.487 0.191 0.000 1.157 48 N HN 0.354 nan 8.380 nan 0.000 0.465 49 L N 1.686 122.982 121.223 0.121 0.000 2.282 49 L HA 0.421 4.758 4.340 -0.005 0.000 0.288 49 L C -0.654 176.315 176.870 0.165 0.000 1.033 49 L CA -0.814 54.094 54.840 0.113 0.000 0.807 49 L CB 1.075 43.167 42.059 0.054 0.000 1.209 49 L HN 0.348 nan 8.230 nan 0.000 0.423 50 V N 3.786 123.797 119.914 0.163 0.000 2.435 50 V HA 0.629 4.746 4.120 -0.005 0.000 0.290 50 V C -0.113 176.073 176.094 0.153 0.000 1.030 50 V CA -0.614 61.795 62.300 0.182 0.000 0.881 50 V CB 1.242 33.167 31.823 0.170 0.000 0.983 50 V HN 0.661 nan 8.190 nan 0.000 0.445 51 I N 6.700 127.351 120.570 0.136 0.000 2.433 51 I HA 0.696 4.863 4.170 -0.005 0.000 0.292 51 I C -0.018 176.141 176.117 0.070 0.000 1.001 51 I CA -0.532 60.816 61.300 0.081 0.000 1.119 51 I CB 1.855 39.880 38.000 0.042 0.000 1.289 51 I HN 0.879 nan 8.210 nan 0.000 0.438 52 M N 3.948 123.575 119.600 0.045 0.000 2.578 52 M HA 0.700 5.177 4.480 -0.005 0.000 0.276 52 M C -0.525 175.775 176.300 0.001 0.000 1.245 52 M CA -0.693 54.622 55.300 0.025 0.000 0.871 52 M CB 1.877 34.527 32.600 0.083 0.000 1.722 52 M HN 0.484 nan 8.290 nan 0.000 0.473 53 G N 0.975 109.767 108.800 -0.015 0.000 2.634 53 G HA2 0.231 4.189 3.960 -0.005 0.000 0.255 53 G HA3 0.231 4.189 3.960 -0.005 0.000 0.255 53 G C 0.149 175.075 174.900 0.044 0.000 1.205 53 G CA -0.426 44.675 45.100 0.001 0.000 0.884 53 G HN 1.017 nan 8.290 nan 0.000 0.549 54 K N -0.262 120.175 120.400 0.061 0.000 2.097 54 K HA -0.056 4.261 4.320 -0.005 0.000 0.205 54 K C 2.315 179.064 176.600 0.248 0.000 1.050 54 K CA 1.224 57.592 56.287 0.135 0.000 0.938 54 K CB -0.132 32.462 32.500 0.157 0.000 0.718 54 K HN 0.449 nan 8.250 nan 0.000 0.442 55 K N -0.357 120.149 120.400 0.176 0.000 2.097 55 K HA -0.071 4.246 4.320 -0.005 0.000 0.205 55 K C 2.056 178.725 176.600 0.115 0.000 1.050 55 K CA 1.623 58.012 56.287 0.170 0.000 0.938 55 K CB -0.061 32.489 32.500 0.084 0.000 0.718 55 K HN 0.156 nan 8.250 nan 0.000 0.442 56 T N 0.986 115.580 114.554 0.065 0.000 2.746 56 T HA -0.191 4.156 4.350 -0.005 0.000 0.267 56 T C 1.219 175.921 174.700 0.004 0.000 1.039 56 T CA 1.013 63.119 62.100 0.011 0.000 1.142 56 T CB -0.268 68.599 68.868 -0.001 0.000 0.866 56 T HN 0.460 nan 8.240 nan 0.000 0.444 57 W N 1.236 122.437 121.300 -0.164 0.000 2.317 57 W HA -0.197 4.460 4.660 -0.005 0.000 0.318 57 W C 1.416 177.732 176.519 -0.338 0.000 1.227 57 W CA 1.133 58.294 57.345 -0.305 0.000 1.269 57 W CB -0.661 28.516 29.460 -0.471 0.000 1.155 57 W HN 0.301 nan 8.180 nan 0.000 0.484 58 F N 1.446 121.398 119.950 0.004 0.000 2.661 58 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 58 F C 2.791 178.480 175.800 -0.185 0.000 1.137 58 F CA 1.375 59.298 58.000 -0.129 0.000 1.454 58 F CB -0.455 38.556 39.000 0.018 0.000 1.103 58 F HN -0.125 nan 8.300 nan 0.000 0.577 59 S N -0.000 115.670 115.700 -0.048 0.000 2.489 59 S HA 0.046 4.513 4.470 -0.005 0.000 0.228 59 S C 0.622 175.086 174.600 -0.227 0.000 0.995 59 S CA -0.003 58.124 58.200 -0.121 0.000 0.934 59 S CB -0.742 62.385 63.200 -0.123 0.000 0.771 59 S HN 0.208 nan 8.310 nan 0.000 0.522 60 I N 3.050 123.426 120.570 -0.323 0.000 2.441 60 I HA 0.312 4.480 4.170 -0.005 0.000 0.287 60 I C -2.408 173.492 176.117 -0.362 0.000 1.049 60 I CA -2.608 58.455 61.300 -0.396 0.000 1.381 60 I CB 0.684 38.397 38.000 -0.479 0.000 1.409 60 I HN 0.000 nan 8.210 nan 0.000 0.523 61 P HA -0.066 nan 4.420 nan 0.000 0.266 61 P C 0.692 177.847 177.300 -0.242 0.000 1.195 61 P CA -0.025 62.942 63.100 -0.223 0.000 0.768 61 P CB 0.573 32.165 31.700 -0.180 0.000 0.838 62 E N 4.191 124.278 120.200 -0.189 0.000 2.171 62 E HA -0.250 4.098 4.350 -0.005 0.000 0.197 62 E C 1.363 177.871 176.600 -0.154 0.000 0.997 62 E CA 1.588 57.879 56.400 -0.182 0.000 0.810 62 E CB 0.035 29.676 29.700 -0.098 0.000 0.738 62 E HN 0.526 nan 8.360 nan 0.000 0.467 63 K N -0.315 120.013 120.400 -0.120 0.000 2.362 63 K HA -0.086 4.231 4.320 -0.005 0.000 0.200 63 K C 0.961 177.499 176.600 -0.103 0.000 1.046 63 K CA 1.620 57.853 56.287 -0.090 0.000 0.952 63 K CB -0.239 32.222 32.500 -0.065 0.000 0.753 63 K HN 0.037 nan 8.250 nan 0.000 0.466 64 N N 0.123 118.732 118.700 -0.153 0.000 2.230 64 N HA 0.095 4.832 4.740 -0.005 0.000 0.202 64 N C -0.710 174.679 175.510 -0.202 0.000 1.119 64 N CA -0.368 52.588 53.050 -0.156 0.000 0.851 64 N CB 0.550 38.926 38.487 -0.185 0.000 0.990 64 N HN 0.041 nan 8.380 nan 0.000 0.497 65 R N 1.620 121.968 120.500 -0.253 0.000 2.514 65 R HA 0.372 4.709 4.340 -0.005 0.000 0.301 65 R C -2.410 173.814 176.300 -0.126 0.000 0.962 65 R CA -1.681 54.211 56.100 -0.347 0.000 0.882 65 R CB 1.204 31.081 30.300 -0.704 0.000 1.143 65 R HN 0.022 nan 8.270 nan 0.000 0.452 66 P HA 0.050 nan 4.420 nan 0.000 0.272 66 P C -0.281 177.031 177.300 0.019 0.000 1.230 66 P CA -0.325 62.811 63.100 0.060 0.000 0.788 66 P CB 0.747 32.472 31.700 0.042 0.000 0.949 67 L N 1.062 122.317 121.223 0.053 0.000 2.584 67 L HA 0.036 4.373 4.340 -0.005 0.000 0.272 67 L C 1.382 178.294 176.870 0.069 0.000 1.195 67 L CA 0.181 55.050 54.840 0.048 0.000 0.920 67 L CB -0.440 41.675 42.059 0.094 0.000 1.173 67 L HN 0.441 nan 8.230 nan 0.000 0.489 68 K N 2.640 123.061 120.400 0.035 0.000 2.382 68 K HA 0.187 4.504 4.320 -0.005 0.000 0.275 68 K C 1.112 177.728 176.600 0.027 0.000 1.009 68 K CA 0.807 57.117 56.287 0.038 0.000 0.970 68 K CB 0.500 33.009 32.500 0.015 0.000 0.934 68 K HN 0.777 nan 8.250 nan 0.000 0.479 69 G N 2.863 111.684 108.800 0.035 0.000 2.184 69 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.264 69 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.264 69 G C -0.204 174.701 174.900 0.010 0.000 0.975 69 G CA 0.473 45.578 45.100 0.010 0.000 0.642 69 G HN 0.620 nan 8.290 nan 0.000 0.536 70 R N -0.937 119.590 120.500 0.046 0.000 2.795 70 R HA 0.677 5.014 4.340 -0.005 0.000 0.275 70 R C 0.011 176.386 176.300 0.125 0.000 0.981 70 R CA -1.020 55.115 56.100 0.059 0.000 0.917 70 R CB 1.506 31.831 30.300 0.041 0.000 1.202 70 R HN 0.173 nan 8.270 nan 0.000 0.469 71 I N 2.018 122.656 120.570 0.112 0.000 2.396 71 I HA 0.121 4.288 4.170 -0.005 0.000 0.289 71 I C -0.083 176.234 176.117 0.335 0.000 1.056 71 I CA 0.087 61.495 61.300 0.180 0.000 1.365 71 I CB 0.526 38.595 38.000 0.115 0.000 1.407 71 I HN 0.354 nan 8.210 nan 0.000 0.509 72 N N 7.877 126.920 118.700 0.572 0.000 2.425 72 N HA 0.468 5.205 4.740 -0.005 0.000 0.268 72 N C -1.116 174.510 175.510 0.194 0.000 0.991 72 N CA -0.561 52.668 53.050 0.299 0.000 0.931 72 N CB 2.486 41.107 38.487 0.224 0.000 1.130 72 N HN 0.424 nan 8.380 nan 0.000 0.493 73 L N 3.114 124.418 121.223 0.136 0.000 2.356 73 L HA 0.516 4.853 4.340 -0.005 0.000 0.277 73 L C -1.162 175.694 176.870 -0.023 0.000 0.996 73 L CA -0.733 54.159 54.840 0.087 0.000 0.822 73 L CB 1.568 43.695 42.059 0.114 0.000 1.256 73 L HN 0.153 nan 8.230 nan 0.000 0.413 74 V N 5.727 125.565 119.914 -0.127 0.000 2.483 74 V HA 0.401 4.518 4.120 -0.005 0.000 0.295 74 V C 0.048 176.085 176.094 -0.095 0.000 1.035 74 V CA -0.597 61.602 62.300 -0.169 0.000 0.896 74 V CB 1.745 33.327 31.823 -0.401 0.000 0.986 74 V HN 0.593 nan 8.190 nan 0.000 0.447 75 L N 3.970 125.159 121.223 -0.057 0.000 2.276 75 L HA 0.700 5.037 4.340 -0.005 0.000 0.286 75 L C 0.166 177.019 176.870 -0.029 0.000 1.061 75 L CA 0.263 55.083 54.840 -0.035 0.000 0.807 75 L CB 1.437 43.483 42.059 -0.022 0.000 1.177 75 L HN 0.741 nan 8.230 nan 0.000 0.429 76 S N 1.459 117.146 115.700 -0.023 0.000 2.535 76 S HA 0.345 4.812 4.470 -0.005 0.000 0.272 76 S C 0.167 174.764 174.600 -0.004 0.000 1.149 76 S CA -0.691 57.505 58.200 -0.007 0.000 0.888 76 S CB 1.967 65.162 63.200 -0.007 0.000 1.110 76 S HN 0.441 nan 8.310 nan 0.000 0.463 77 R N 1.757 122.259 120.500 0.004 0.000 2.312 77 R HA 0.345 4.682 4.340 -0.005 0.000 0.205 77 R C 2.003 178.306 176.300 0.004 0.000 0.904 77 R CA 1.152 57.254 56.100 0.003 0.000 1.052 77 R CB -0.531 29.772 30.300 0.005 0.000 1.014 77 R HN 0.876 nan 8.270 nan 0.000 0.503 78 E N 0.369 120.573 120.200 0.007 0.000 2.290 78 E HA 0.351 4.698 4.350 -0.005 0.000 0.197 78 E C 0.925 177.529 176.600 0.006 0.000 0.948 78 E CA 0.138 56.543 56.400 0.008 0.000 0.895 78 E CB 0.019 29.726 29.700 0.012 0.000 0.865 78 E HN 0.392 nan 8.360 nan 0.000 0.486 79 L N 1.046 122.273 121.223 0.006 0.000 2.461 79 L HA 0.205 4.543 4.340 -0.005 0.000 0.272 79 L C 1.164 178.029 176.870 -0.009 0.000 1.197 79 L CA -0.207 54.633 54.840 0.000 0.000 0.836 79 L CB 0.984 43.037 42.059 -0.010 0.000 1.105 79 L HN 0.128 nan 8.230 nan 0.000 0.477 80 K N 1.379 121.773 120.400 -0.011 0.000 2.373 80 K HA 0.184 4.501 4.320 -0.005 0.000 0.200 80 K C -0.091 176.496 176.600 -0.021 0.000 1.054 80 K CA 0.239 56.519 56.287 -0.012 0.000 1.065 80 K CB 0.829 33.324 32.500 -0.007 0.000 0.886 80 K HN 0.647 nan 8.250 nan 0.000 0.546 81 E N 0.865 121.045 120.200 -0.033 0.000 2.429 81 E HA 0.421 4.768 4.350 -0.005 0.000 0.276 81 E C -3.018 173.528 176.600 -0.091 0.000 0.953 81 E CA -2.558 53.810 56.400 -0.053 0.000 0.787 81 E CB 1.231 30.903 29.700 -0.048 0.000 1.307 81 E HN -0.286 nan 8.360 nan 0.000 0.458 82 P HA 0.153 nan 4.420 nan 0.000 0.269 82 P C -2.328 174.823 177.300 -0.248 0.000 1.215 82 P CA -0.805 62.153 63.100 -0.237 0.000 0.780 82 P CB -0.426 31.107 31.700 -0.279 0.000 0.898 83 P HA 0.023 nan 4.420 nan 0.000 0.269 83 P C -0.309 176.891 177.300 -0.166 0.000 1.215 83 P CA -0.161 62.803 63.100 -0.228 0.000 0.780 83 P CB 0.369 31.819 31.700 -0.416 0.000 0.898 84 Q N 0.711 120.534 119.800 0.039 0.000 2.269 84 Q HA 0.186 4.524 4.340 -0.005 0.000 0.300 84 Q C 1.080 177.163 176.000 0.139 0.000 1.070 84 Q CA 1.375 57.213 55.803 0.058 0.000 0.957 84 Q CB -0.638 28.161 28.738 0.102 0.000 1.131 84 Q HN 0.848 nan 8.270 nan 0.000 0.377 85 G N 2.224 111.044 108.800 0.035 0.000 2.279 85 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.223 85 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.223 85 G C 0.157 174.991 174.900 -0.111 0.000 1.015 85 G CA -0.077 45.061 45.100 0.063 0.000 0.621 85 G HN 1.032 nan 8.290 nan 0.000 0.506 86 A N -0.316 122.283 122.820 -0.369 0.000 2.366 86 A HA 0.679 4.996 4.320 -0.005 0.000 0.249 86 A C 0.797 178.044 177.584 -0.563 0.000 1.084 86 A CA 1.052 52.670 52.037 -0.699 0.000 0.794 86 A CB 0.231 18.557 19.000 -1.124 0.000 1.034 86 A HN 0.598 nan 8.150 nan 0.000 0.491 87 H N -0.310 118.604 119.070 -0.259 0.000 2.431 87 H HA 0.301 4.854 4.556 -0.005 0.000 0.295 87 H C -0.705 174.139 175.328 -0.805 0.000 1.038 87 H CA 1.077 56.859 56.048 -0.444 0.000 1.360 87 H CB 0.244 29.843 29.762 -0.272 0.000 1.433 87 H HN 0.548 nan 8.280 nan 0.000 0.536 88 F N -0.183 119.747 119.950 -0.033 0.000 2.626 88 F HA 0.382 4.906 4.527 -0.005 0.000 0.311 88 F C -1.206 174.519 175.800 -0.124 0.000 1.088 88 F CA -1.230 56.737 58.000 -0.055 0.000 0.949 88 F CB 2.197 41.186 39.000 -0.018 0.000 1.322 88 F HN -0.200 nan 8.300 nan 0.000 0.461 89 L N 1.293 122.573 121.223 0.094 0.000 2.410 89 L HA 0.855 5.192 4.340 -0.005 0.000 0.270 89 L C -1.021 175.866 176.870 0.029 0.000 0.983 89 L CA -0.002 54.838 54.840 -0.001 0.000 0.822 89 L CB 1.960 43.991 42.059 -0.047 0.000 1.285 89 L HN 0.537 nan 8.230 nan 0.000 0.409 90 S N 3.436 119.137 115.700 0.002 0.000 2.595 90 S HA 0.561 5.028 4.470 -0.005 0.000 0.281 90 S C 0.506 175.101 174.600 -0.008 0.000 1.117 90 S CA -0.798 57.402 58.200 -0.000 0.000 0.873 90 S CB 2.271 65.467 63.200 -0.007 0.000 1.108 90 S HN 0.671 nan 8.310 nan 0.000 0.477 91 R N 0.738 121.235 120.500 -0.005 0.000 2.276 91 R HA 0.173 4.510 4.340 -0.005 0.000 0.196 91 R C 0.330 176.628 176.300 -0.002 0.000 0.961 91 R CA 0.418 56.516 56.100 -0.003 0.000 1.024 91 R CB 0.182 30.482 30.300 -0.000 0.000 0.940 91 R HN 0.698 nan 8.270 nan 0.000 0.480 92 S N -1.485 114.213 115.700 -0.004 0.000 2.565 92 S HA 0.119 4.586 4.470 -0.005 0.000 0.269 92 S C 0.189 174.785 174.600 -0.006 0.000 1.153 92 S CA -0.925 57.274 58.200 -0.001 0.000 0.835 92 S CB 1.287 64.490 63.200 0.005 0.000 1.122 92 S HN -0.011 nan 8.310 nan 0.000 0.462 93 L N 1.337 122.557 121.223 -0.005 0.000 2.083 93 L HA 0.057 4.394 4.340 -0.005 0.000 0.209 93 L C 1.761 178.622 176.870 -0.015 0.000 1.083 93 L CA 2.238 57.069 54.840 -0.016 0.000 0.752 93 L CB -1.023 41.027 42.059 -0.015 0.000 0.899 93 L HN 0.871 nan 8.230 nan 0.000 0.433 94 D N -0.309 120.097 120.400 0.009 0.000 2.117 94 D HA -0.176 4.461 4.640 -0.005 0.000 0.197 94 D C 1.777 178.080 176.300 0.004 0.000 0.987 94 D CA 1.334 55.348 54.000 0.024 0.000 0.829 94 D CB -0.098 40.726 40.800 0.040 0.000 0.961 94 D HN 0.411 nan 8.370 nan 0.000 0.460 95 D N -0.191 120.207 120.400 -0.003 0.000 2.144 95 D HA -0.033 4.604 4.640 -0.005 0.000 0.200 95 D C 1.956 178.238 176.300 -0.030 0.000 0.978 95 D CA 1.042 55.034 54.000 -0.012 0.000 0.833 95 D CB -0.264 40.531 40.800 -0.009 0.000 0.961 95 D HN 0.130 nan 8.370 nan 0.000 0.470 96 A N 0.544 123.344 122.820 -0.035 0.000 1.902 96 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 96 A C 2.316 179.856 177.584 -0.073 0.000 1.181 96 A CA 0.928 52.932 52.037 -0.056 0.000 0.623 96 A CB -0.706 18.268 19.000 -0.044 0.000 0.818 96 A HN 0.224 nan 8.150 nan 0.000 0.443 97 L N -0.790 120.397 121.223 -0.059 0.000 2.093 97 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 97 L C 2.609 179.453 176.870 -0.043 0.000 1.085 97 L CA 1.703 56.507 54.840 -0.060 0.000 0.755 97 L CB -0.483 41.538 42.059 -0.065 0.000 0.904 97 L HN 0.467 nan 8.230 nan 0.000 0.435 98 K N 0.635 121.017 120.400 -0.030 0.000 2.063 98 K HA -0.250 4.067 4.320 -0.005 0.000 0.208 98 K C 2.177 178.743 176.600 -0.056 0.000 1.048 98 K CA 1.529 57.799 56.287 -0.028 0.000 0.928 98 K CB -0.125 32.364 32.500 -0.018 0.000 0.713 98 K HN 0.087 nan 8.250 nan 0.000 0.442 99 L N 1.539 122.713 121.223 -0.082 0.000 2.131 99 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 99 L C 2.262 179.035 176.870 -0.161 0.000 1.092 99 L CA 2.426 57.186 54.840 -0.134 0.000 0.759 99 L CB -0.946 41.004 42.059 -0.182 0.000 0.903 99 L HN 0.428 nan 8.230 nan 0.000 0.435 100 T N -4.730 109.742 114.554 -0.137 0.000 3.007 100 T HA -0.111 4.236 4.350 -0.005 0.000 0.270 100 T C 1.498 176.148 174.700 -0.084 0.000 1.107 100 T CA 1.311 63.337 62.100 -0.124 0.000 1.118 100 T CB -0.432 68.381 68.868 -0.092 0.000 0.889 100 T HN 0.374 nan 8.240 nan 0.000 0.506 101 E N 0.330 120.491 120.200 -0.065 0.000 2.472 101 E HA 0.212 4.559 4.350 -0.005 0.000 0.196 101 E C 0.672 177.247 176.600 -0.042 0.000 1.033 101 E CA -0.142 56.234 56.400 -0.041 0.000 0.886 101 E CB 0.092 29.778 29.700 -0.024 0.000 0.944 101 E HN 0.788 nan 8.360 nan 0.000 0.492 102 Q N 0.122 119.887 119.800 -0.058 0.000 2.260 102 Q HA 0.193 4.530 4.340 -0.005 0.000 0.238 102 Q C -1.834 174.140 176.000 -0.044 0.000 0.948 102 Q CA -2.034 53.741 55.803 -0.047 0.000 0.895 102 Q CB 0.894 29.601 28.738 -0.052 0.000 1.218 102 Q HN 0.012 nan 8.270 nan 0.000 0.470 103 P HA -0.246 nan 4.420 nan 0.000 0.219 103 P C 0.775 178.065 177.300 -0.016 0.000 1.146 103 P CA 1.403 64.492 63.100 -0.018 0.000 0.808 103 P CB 0.086 31.782 31.700 -0.007 0.000 0.779 104 E N -0.564 119.626 120.200 -0.017 0.000 2.268 104 E HA -0.107 4.240 4.350 -0.005 0.000 0.195 104 E C 1.547 178.136 176.600 -0.020 0.000 0.995 104 E CA 0.967 57.370 56.400 0.005 0.000 0.836 104 E CB -0.606 29.119 29.700 0.043 0.000 0.763 104 E HN 0.280 nan 8.360 nan 0.000 0.491 105 L N -0.502 120.673 121.223 -0.079 0.000 2.803 105 L HA 0.325 4.662 4.340 -0.005 0.000 0.246 105 L C 2.321 179.149 176.870 -0.070 0.000 1.100 105 L CA 0.464 55.241 54.840 -0.105 0.000 0.919 105 L CB 0.231 42.149 42.059 -0.234 0.000 1.285 105 L HN 0.145 nan 8.230 nan 0.000 0.522 106 A N 0.614 123.400 122.820 -0.057 0.000 1.978 106 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 106 A C 1.669 179.238 177.584 -0.026 0.000 1.170 106 A CA 1.747 53.760 52.037 -0.040 0.000 0.636 106 A CB -0.336 18.646 19.000 -0.031 0.000 0.810 106 A HN 0.442 nan 8.150 nan 0.000 0.448 107 N N -0.991 117.697 118.700 -0.020 0.000 2.299 107 N HA 0.061 4.798 4.740 -0.005 0.000 0.187 107 N C 1.202 176.707 175.510 -0.009 0.000 1.099 107 N CA 0.491 53.534 53.050 -0.011 0.000 0.867 107 N CB 0.198 38.681 38.487 -0.007 0.000 0.974 107 N HN 0.553 nan 8.380 nan 0.000 0.477 108 K N 0.063 120.455 120.400 -0.013 0.000 2.242 108 K HA 0.178 4.495 4.320 -0.005 0.000 0.200 108 K C 0.238 176.833 176.600 -0.008 0.000 1.050 108 K CA 0.300 56.582 56.287 -0.008 0.000 0.981 108 K CB 0.815 33.312 32.500 -0.005 0.000 0.795 108 K HN -0.123 nan 8.250 nan 0.000 0.477 109 V N 2.057 121.962 119.914 -0.014 0.000 2.481 109 V HA 0.008 4.125 4.120 -0.005 0.000 0.286 109 V C 0.402 176.495 176.094 -0.001 0.000 1.042 109 V CA -0.126 62.169 62.300 -0.008 0.000 0.928 109 V CB 1.514 33.321 31.823 -0.026 0.000 0.986 109 V HN 0.152 nan 8.190 nan 0.000 0.462 110 D N 3.388 123.796 120.400 0.014 0.000 2.685 110 D HA 0.224 4.861 4.640 -0.005 0.000 0.257 110 D C 0.683 176.989 176.300 0.010 0.000 1.472 110 D CA 0.437 54.448 54.000 0.017 0.000 1.125 110 D CB 0.196 41.014 40.800 0.030 0.000 0.969 110 D HN 0.438 nan 8.370 nan 0.000 0.281 111 M N 0.586 120.204 119.600 0.029 0.000 2.255 111 M HA 0.348 4.826 4.480 -0.005 0.000 0.336 111 M C -0.591 175.684 176.300 -0.040 0.000 1.135 111 M CA -0.639 54.638 55.300 -0.039 0.000 1.145 111 M CB 2.245 34.830 32.600 -0.025 0.000 1.473 111 M HN -0.142 nan 8.290 nan 0.000 0.462 112 V N 1.564 121.373 119.914 -0.175 0.000 2.417 112 V HA 0.351 4.468 4.120 -0.005 0.000 0.291 112 V C -1.395 174.550 176.094 -0.248 0.000 1.024 112 V CA -0.495 61.739 62.300 -0.111 0.000 0.861 112 V CB 1.059 32.822 31.823 -0.100 0.000 0.985 112 V HN 0.768 nan 8.190 nan 0.000 0.436 113 W N 5.094 126.379 121.300 -0.024 0.000 2.471 113 W HA 0.644 5.301 4.660 -0.005 0.000 0.318 113 W C -0.546 176.000 176.519 0.044 0.000 1.034 113 W CA -0.657 56.683 57.345 -0.008 0.000 1.224 113 W CB 1.504 30.915 29.460 -0.081 0.000 1.335 113 W HN 0.259 nan 8.180 nan 0.000 0.452 114 I N 5.077 125.826 120.570 0.299 0.000 2.325 114 I HA 0.092 4.259 4.170 -0.005 0.000 0.291 114 I C 0.816 177.149 176.117 0.360 0.000 1.019 114 I CA -0.648 60.796 61.300 0.241 0.000 1.302 114 I CB 0.752 38.873 38.000 0.202 0.000 1.401 114 I HN 0.490 nan 8.210 nan 0.000 0.485 115 V N 3.134 123.191 119.914 0.239 0.000 3.380 115 V HA 0.783 4.900 4.120 -0.005 0.000 0.307 115 V C 0.499 176.653 176.094 0.099 0.000 1.434 115 V CA 0.336 62.833 62.300 0.329 0.000 1.075 115 V CB -0.059 32.021 31.823 0.430 0.000 0.954 115 V HN 1.033 nan 8.190 nan 0.000 0.444 116 G N -0.984 107.615 108.800 -0.335 0.000 2.381 116 G HA2 0.415 4.372 3.960 -0.005 0.000 0.672 116 G HA3 0.415 4.372 3.960 -0.005 0.000 0.672 116 G C -0.082 174.623 174.900 -0.326 0.000 1.324 116 G CA -0.150 44.570 45.100 -0.632 0.000 0.975 116 G HN 1.074 nan 8.290 nan 0.000 0.593 117 G N -1.030 107.632 108.800 -0.229 0.000 2.773 117 G HA2 0.586 4.543 3.960 -0.005 0.000 0.186 117 G HA3 0.586 4.543 3.960 -0.005 0.000 0.186 117 G C 1.550 176.381 174.900 -0.115 0.000 1.411 117 G CA 1.188 46.204 45.100 -0.139 0.000 1.054 117 G HN 1.445 nan 8.290 nan 0.000 0.579 118 S N -0.061 115.710 115.700 0.117 0.000 2.359 118 S HA -0.167 4.300 4.470 -0.005 0.000 0.223 118 S C 2.680 177.342 174.600 0.102 0.000 1.039 118 S CA 1.975 60.297 58.200 0.203 0.000 1.042 118 S CB -0.454 62.839 63.200 0.156 0.000 0.915 118 S HN 0.431 nan 8.310 nan 0.000 0.439 119 S N 0.736 116.461 115.700 0.040 0.000 2.402 119 S HA -0.043 4.424 4.470 -0.005 0.000 0.229 119 S C 1.962 176.564 174.600 0.004 0.000 1.021 119 S CA 0.960 59.174 58.200 0.023 0.000 0.974 119 S CB -0.288 62.923 63.200 0.018 0.000 0.800 119 S HN 0.358 nan 8.310 nan 0.000 0.484 120 V N 0.326 120.207 119.914 -0.055 0.000 2.379 120 V HA -0.157 3.960 4.120 -0.005 0.000 0.245 120 V C 1.757 177.840 176.094 -0.018 0.000 1.044 120 V CA 1.442 63.694 62.300 -0.080 0.000 1.036 120 V CB -1.039 30.687 31.823 -0.162 0.000 0.664 120 V HN 0.528 nan 8.190 nan 0.000 0.453 121 Y N 0.804 121.139 120.300 0.058 0.000 2.165 121 Y HA -0.254 4.293 4.550 -0.004 0.000 0.286 121 Y C 2.648 178.522 175.900 -0.043 0.000 1.155 121 Y CA 1.607 59.729 58.100 0.036 0.000 1.164 121 Y CB -0.285 38.179 38.460 0.007 0.000 0.978 121 Y HN 0.170 nan 8.280 nan 0.000 0.513 122 K N -0.023 120.432 120.400 0.091 0.000 2.057 122 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 122 K C 2.146 178.778 176.600 0.052 0.000 1.049 122 K CA 1.685 57.987 56.287 0.025 0.000 0.931 122 K CB -0.205 32.300 32.500 0.008 0.000 0.714 122 K HN 0.131 nan 8.250 nan 0.000 0.440 123 E N 0.306 120.539 120.200 0.055 0.000 2.077 123 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 123 E C 2.030 178.680 176.600 0.084 0.000 0.989 123 E CA 0.952 57.386 56.400 0.058 0.000 0.800 123 E CB -0.461 29.262 29.700 0.038 0.000 0.746 123 E HN 0.520 nan 8.360 nan 0.000 0.452 124 A N 0.554 123.430 122.820 0.093 0.000 1.933 124 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 124 A C 2.254 179.933 177.584 0.159 0.000 1.175 124 A CA 1.775 53.877 52.037 0.107 0.000 0.628 124 A CB -0.556 18.524 19.000 0.133 0.000 0.814 124 A HN 0.415 nan 8.150 nan 0.000 0.444 125 M N -0.145 119.547 119.600 0.153 0.000 2.549 125 M HA -0.047 4.430 4.480 -0.005 0.000 0.260 125 M C 0.910 177.300 176.300 0.150 0.000 1.076 125 M CA 0.595 56.001 55.300 0.176 0.000 1.090 125 M CB -0.208 32.469 32.600 0.127 0.000 1.418 125 M HN 0.286 nan 8.290 nan 0.000 0.486 126 N N -0.670 118.104 118.700 0.124 0.000 2.398 126 N HA -0.020 4.717 4.740 -0.005 0.000 0.188 126 N C 0.062 175.641 175.510 0.115 0.000 1.122 126 N CA 0.316 53.424 53.050 0.097 0.000 0.866 126 N CB -0.086 38.444 38.487 0.073 0.000 0.970 126 N HN 0.373 nan 8.380 nan 0.000 0.462 127 H N 2.319 121.415 119.070 0.043 0.000 2.767 127 H HA 0.118 4.672 4.556 -0.005 0.000 0.316 127 H C -2.132 173.210 175.328 0.024 0.000 1.059 127 H CA -1.291 54.776 56.048 0.031 0.000 1.461 127 H CB 1.037 30.820 29.762 0.034 0.000 1.475 127 H HN 0.027 nan 8.280 nan 0.000 0.531 128 P HA 0.216 nan 4.420 nan 0.000 0.274 128 P C 0.301 177.522 177.300 -0.131 0.000 1.231 128 P CA 0.263 63.269 63.100 -0.155 0.000 0.790 128 P CB 1.099 32.700 31.700 -0.166 0.000 0.951 129 G N 0.105 108.882 108.800 -0.037 0.000 2.500 129 G HA2 -0.143 3.815 3.960 -0.005 0.000 0.209 129 G HA3 -0.143 3.815 3.960 -0.005 0.000 0.209 129 G C -1.042 173.923 174.900 0.108 0.000 1.283 129 G CA -0.600 44.518 45.100 0.029 0.000 0.960 129 G HN 0.905 nan 8.290 nan 0.000 0.528 130 H N -0.244 118.844 119.070 0.031 0.000 2.722 130 H HA 0.572 5.125 4.556 -0.005 0.000 0.328 130 H C -0.897 174.475 175.328 0.073 0.000 1.067 130 H CA 0.083 56.153 56.048 0.036 0.000 1.447 130 H CB 1.095 30.877 29.762 0.033 0.000 1.469 130 H HN 0.642 nan 8.280 nan 0.000 0.544 131 L N 5.201 126.311 121.223 -0.188 0.000 2.493 131 L HA 0.347 4.684 4.340 -0.005 0.000 0.265 131 L C -1.489 175.295 176.870 -0.142 0.000 0.954 131 L CA -0.559 54.208 54.840 -0.121 0.000 0.844 131 L CB 1.934 44.055 42.059 0.103 0.000 1.302 131 L HN 0.607 nan 8.230 nan 0.000 0.405 132 K N 5.163 125.478 120.400 -0.141 0.000 2.207 132 K HA 0.718 5.035 4.320 -0.005 0.000 0.255 132 K C -1.454 175.188 176.600 0.071 0.000 0.941 132 K CA -0.678 55.566 56.287 -0.073 0.000 0.825 132 K CB 2.011 34.404 32.500 -0.178 0.000 1.119 132 K HN 0.509 nan 8.250 nan 0.000 0.430 133 L N 3.444 124.695 121.223 0.047 0.000 2.298 133 L HA 0.442 4.779 4.340 -0.005 0.000 0.284 133 L C -0.917 175.976 176.870 0.040 0.000 1.013 133 L CA -0.727 54.183 54.840 0.116 0.000 0.824 133 L CB 0.449 42.521 42.059 0.023 0.000 1.221 133 L HN 0.443 nan 8.230 nan 0.000 0.418 134 F N 3.257 123.310 119.950 0.171 0.000 2.350 134 F HA 0.373 4.897 4.527 -0.005 0.000 0.365 134 F C 0.172 176.088 175.800 0.192 0.000 1.122 134 F CA -0.547 57.586 58.000 0.222 0.000 1.139 134 F CB 1.328 40.526 39.000 0.329 0.000 1.220 134 F HN 0.069 nan 8.300 nan 0.000 0.499 135 V N 2.863 122.926 119.914 0.248 0.000 2.384 135 V HA 0.330 4.447 4.120 -0.005 0.000 0.287 135 V C 0.024 176.220 176.094 0.171 0.000 1.020 135 V CA -0.732 61.629 62.300 0.101 0.000 0.850 135 V CB 1.708 33.540 31.823 0.015 0.000 0.987 135 V HN 0.634 nan 8.190 nan 0.000 0.436 136 T N 5.966 120.611 114.554 0.151 0.000 2.728 136 T HA 0.332 4.679 4.350 -0.005 0.000 0.296 136 T C 0.226 174.898 174.700 -0.046 0.000 0.940 136 T CA -0.539 61.628 62.100 0.112 0.000 1.013 136 T CB 0.184 69.137 68.868 0.141 0.000 0.912 136 T HN 0.370 nan 8.240 nan 0.000 0.484 137 R N 3.660 124.127 120.500 -0.056 0.000 2.220 137 R HA 0.315 4.652 4.340 -0.005 0.000 0.340 137 R C -0.153 176.075 176.300 -0.119 0.000 1.076 137 R CA -0.345 55.709 56.100 -0.078 0.000 0.920 137 R CB 0.144 30.422 30.300 -0.038 0.000 1.062 137 R HN 0.643 nan 8.270 nan 0.000 0.469 138 I N 4.253 124.699 120.570 -0.207 0.000 2.363 138 I HA 0.111 4.278 4.170 -0.005 0.000 0.292 138 I C 1.244 177.315 176.117 -0.076 0.000 1.075 138 I CA 0.156 61.308 61.300 -0.246 0.000 1.333 138 I CB 0.682 38.294 38.000 -0.647 0.000 1.415 138 I HN 0.346 nan 8.210 nan 0.000 0.502 139 M N 6.942 126.523 119.600 -0.032 0.000 3.607 139 M HA 0.224 4.701 4.480 -0.005 0.000 0.206 139 M C -0.412 175.881 176.300 -0.011 0.000 1.314 139 M CA 0.422 55.709 55.300 -0.021 0.000 1.526 139 M CB -0.445 32.131 32.600 -0.041 0.000 1.101 139 M HN 0.605 nan 8.290 nan 0.000 0.539 140 Q N -0.772 119.034 119.800 0.010 0.000 2.482 140 Q HA 0.300 4.637 4.340 -0.005 0.000 0.286 140 Q C -1.512 174.444 176.000 -0.072 0.000 1.007 140 Q CA -1.082 54.669 55.803 -0.085 0.000 0.801 140 Q CB 2.275 30.876 28.738 -0.228 0.000 1.455 140 Q HN 0.121 nan 8.270 nan 0.000 0.398 141 D N 0.804 121.104 120.400 -0.166 0.000 2.302 141 D HA 0.444 5.082 4.640 -0.005 0.000 0.248 141 D C -1.108 175.019 176.300 -0.289 0.000 1.094 141 D CA 0.577 54.529 54.000 -0.080 0.000 0.897 141 D CB 0.511 41.283 40.800 -0.046 0.000 1.200 141 D HN 0.182 nan 8.370 nan 0.000 0.429 142 F N -0.192 119.847 119.950 0.147 0.000 2.569 142 F HA 0.132 4.656 4.527 -0.005 0.000 0.312 142 F C 0.535 176.406 175.800 0.118 0.000 1.109 142 F CA -1.014 57.077 58.000 0.152 0.000 0.919 142 F CB 1.702 40.853 39.000 0.252 0.000 1.211 142 F HN -0.015 nan 8.300 nan 0.000 0.446 143 E N 1.470 121.821 120.200 0.251 0.000 2.480 143 E HA 0.391 4.738 4.350 -0.005 0.000 0.258 143 E C -0.684 175.983 176.600 0.112 0.000 0.984 143 E CA 0.099 56.597 56.400 0.163 0.000 0.930 143 E CB 0.644 30.415 29.700 0.117 0.000 0.936 143 E HN 0.628 nan 8.360 nan 0.000 0.466 144 S N 2.108 117.846 115.700 0.062 0.000 2.588 144 S HA 0.420 4.887 4.470 -0.005 0.000 0.275 144 S C -0.558 173.957 174.600 -0.143 0.000 1.130 144 S CA -0.432 57.679 58.200 -0.150 0.000 0.855 144 S CB 1.630 64.588 63.200 -0.403 0.000 1.116 144 S HN 0.795 nan 8.310 nan 0.000 0.472 145 D N -0.773 119.490 120.400 -0.230 0.000 2.520 145 D HA 0.197 4.834 4.640 -0.005 0.000 0.223 145 D C 0.109 176.366 176.300 -0.071 0.000 1.186 145 D CA -0.007 53.970 54.000 -0.037 0.000 0.821 145 D CB 0.517 41.327 40.800 0.017 0.000 1.072 145 D HN 0.374 nan 8.370 nan 0.000 0.518 146 T N -0.722 113.592 114.554 -0.399 0.000 2.912 146 T HA 0.632 4.979 4.350 -0.005 0.000 0.299 146 T C -1.946 172.460 174.700 -0.491 0.000 1.052 146 T CA -0.566 61.418 62.100 -0.192 0.000 0.996 146 T CB 0.763 69.603 68.868 -0.047 0.000 1.070 146 T HN -0.058 nan 8.240 nan 0.000 0.465 147 F N 2.565 122.591 119.950 0.127 0.000 2.588 147 F HA 0.644 5.168 4.527 -0.005 0.000 0.314 147 F C -0.520 175.397 175.800 0.195 0.000 1.069 147 F CA -1.219 56.876 58.000 0.160 0.000 0.931 147 F CB 1.522 40.589 39.000 0.111 0.000 1.260 147 F HN 0.556 nan 8.300 nan 0.000 0.465 148 F N 5.161 125.255 119.950 0.240 0.000 2.399 148 F HA 0.511 5.035 4.527 -0.004 0.000 0.342 148 F C -2.004 173.857 175.800 0.101 0.000 1.106 148 F CA -2.272 55.801 58.000 0.122 0.000 1.196 148 F CB 0.641 39.639 39.000 -0.002 0.000 1.163 148 F HN 0.177 nan 8.300 nan 0.000 0.547 149 P HA 0.048 nan 4.420 nan 0.000 0.274 149 P C -1.201 175.987 177.300 -0.186 0.000 1.256 149 P CA -0.330 62.599 63.100 -0.286 0.000 0.795 149 P CB 0.580 32.072 31.700 -0.348 0.000 1.038 150 E N 0.440 120.590 120.200 -0.083 0.000 2.392 150 E HA 0.138 4.485 4.350 -0.005 0.000 0.264 150 E C -0.557 175.994 176.600 -0.082 0.000 1.024 150 E CA 0.086 56.462 56.400 -0.040 0.000 0.903 150 E CB -0.288 29.400 29.700 -0.021 0.000 0.963 150 E HN 0.248 nan 8.360 nan 0.000 0.432 151 I N 3.915 124.425 120.570 -0.101 0.000 2.304 151 I HA 0.104 4.271 4.170 -0.005 0.000 0.291 151 I C -0.092 175.999 176.117 -0.042 0.000 1.018 151 I CA -0.619 60.555 61.300 -0.210 0.000 1.260 151 I CB 1.001 38.724 38.000 -0.461 0.000 1.390 151 I HN 0.507 nan 8.210 nan 0.000 0.475 152 D N 7.385 127.849 120.400 0.106 0.000 2.342 152 D HA 0.079 4.716 4.640 -0.005 0.000 0.260 152 D C 0.755 177.189 176.300 0.223 0.000 1.278 152 D CA 0.154 54.252 54.000 0.164 0.000 0.910 152 D CB 0.857 41.767 40.800 0.183 0.000 1.079 152 D HN 0.453 nan 8.370 nan 0.000 0.496 153 L N 2.985 124.297 121.223 0.148 0.000 2.610 153 L HA 0.053 4.390 4.340 -0.005 0.000 0.232 153 L C 1.627 178.574 176.870 0.130 0.000 1.149 153 L CA 0.347 55.288 54.840 0.168 0.000 0.872 153 L CB -0.074 42.068 42.059 0.138 0.000 0.992 153 L HN 0.406 nan 8.230 nan 0.000 0.447 154 E N -0.050 120.210 120.200 0.101 0.000 2.442 154 E HA -0.108 4.239 4.350 -0.005 0.000 0.195 154 E C 1.792 178.422 176.600 0.049 0.000 1.030 154 E CA 0.296 56.736 56.400 0.066 0.000 0.869 154 E CB 0.407 30.135 29.700 0.047 0.000 0.857 154 E HN 0.336 nan 8.360 nan 0.000 0.505 155 K N -0.337 120.099 120.400 0.060 0.000 2.403 155 K HA 0.092 4.409 4.320 -0.005 0.000 0.199 155 K C -0.292 176.225 176.600 -0.138 0.000 1.199 155 K CA 0.080 56.334 56.287 -0.055 0.000 0.924 155 K CB 0.583 33.024 32.500 -0.099 0.000 1.137 155 K HN -0.086 nan 8.250 nan 0.000 0.510 156 Y N 1.708 122.056 120.300 0.080 0.000 2.387 156 Y HA 0.305 4.852 4.550 -0.005 0.000 0.330 156 Y C -0.218 175.774 175.900 0.153 0.000 1.133 156 Y CA -0.564 57.611 58.100 0.124 0.000 1.152 156 Y CB 1.490 40.036 38.460 0.144 0.000 1.215 156 Y HN -0.174 nan 8.280 nan 0.000 0.466 157 K N 2.877 123.454 120.400 0.297 0.000 2.221 157 K HA 0.494 4.811 4.320 -0.005 0.000 0.258 157 K C -1.508 175.173 176.600 0.136 0.000 0.944 157 K CA -0.980 55.423 56.287 0.193 0.000 0.823 157 K CB 1.102 33.663 32.500 0.102 0.000 1.113 157 K HN 0.644 nan 8.250 nan 0.000 0.431 158 L N 6.045 127.269 121.223 0.001 0.000 2.369 158 L HA 0.246 4.583 4.340 -0.005 0.000 0.279 158 L C -0.922 175.832 176.870 -0.193 0.000 1.108 158 L CA 0.091 54.718 54.840 -0.355 0.000 0.852 158 L CB 0.242 42.095 42.059 -0.344 0.000 1.169 158 L HN 0.606 nan 8.230 nan 0.000 0.452 159 L N 7.883 128.984 121.223 -0.203 0.000 2.416 159 L HA 0.189 4.526 4.340 -0.005 0.000 0.272 159 L C -1.107 175.726 176.870 -0.061 0.000 1.161 159 L CA -1.358 53.440 54.840 -0.070 0.000 0.845 159 L CB 0.264 42.319 42.059 -0.006 0.000 1.119 159 L HN 0.565 nan 8.230 nan 0.000 0.464 160 P HA -0.124 nan 4.420 nan 0.000 0.218 160 P C -0.272 177.034 177.300 0.009 0.000 1.149 160 P CA 1.171 64.264 63.100 -0.011 0.000 0.817 160 P CB 0.225 31.927 31.700 0.002 0.000 0.785 161 E N -2.698 117.528 120.200 0.043 0.000 2.439 161 E HA 0.238 4.585 4.350 -0.005 0.000 0.279 161 E C -1.763 174.937 176.600 0.167 0.000 1.077 161 E CA -0.857 55.594 56.400 0.086 0.000 0.849 161 E CB 0.893 30.632 29.700 0.065 0.000 1.408 161 E HN -0.062 nan 8.360 nan 0.000 0.457 162 Y N 0.222 120.551 120.300 0.049 0.000 2.470 162 Y HA 0.460 5.006 4.550 -0.005 0.000 0.341 162 Y C -2.629 173.335 175.900 0.107 0.000 1.021 162 Y CA -1.915 56.233 58.100 0.080 0.000 1.025 162 Y CB 2.327 40.847 38.460 0.099 0.000 1.266 162 Y HN 0.320 nan 8.280 nan 0.000 0.448 163 P HA 0.218 nan 4.420 nan 0.000 0.265 163 P C 0.459 177.771 177.300 0.020 0.000 1.193 163 P CA 1.906 64.918 63.100 -0.148 0.000 0.765 163 P CB 0.643 32.196 31.700 -0.245 0.000 0.823 164 G N 1.181 110.024 108.800 0.072 0.000 2.179 164 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.260 164 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.260 164 G C -0.043 174.970 174.900 0.190 0.000 0.977 164 G CA -0.051 45.119 45.100 0.116 0.000 0.641 164 G HN 0.548 nan 8.290 nan 0.000 0.533 165 V N 2.231 122.293 119.914 0.247 0.000 2.384 165 V HA 0.530 4.648 4.120 -0.005 0.000 0.287 165 V C 0.959 177.177 176.094 0.207 0.000 1.020 165 V CA -0.881 61.587 62.300 0.281 0.000 0.850 165 V CB 1.603 33.673 31.823 0.411 0.000 0.987 165 V HN 0.342 nan 8.190 nan 0.000 0.436 166 L N 3.502 124.842 121.223 0.196 0.000 2.485 166 L HA 0.128 4.465 4.340 -0.005 0.000 0.275 166 L C 1.399 178.385 176.870 0.193 0.000 1.207 166 L CA 0.331 55.286 54.840 0.191 0.000 0.855 166 L CB 0.735 42.925 42.059 0.219 0.000 1.114 166 L HN 0.713 nan 8.230 nan 0.000 0.485 167 S N -0.592 115.167 115.700 0.099 0.000 2.486 167 S HA -0.014 4.453 4.470 -0.005 0.000 0.220 167 S C 0.156 174.749 174.600 -0.012 0.000 1.011 167 S CA -0.166 58.064 58.200 0.050 0.000 0.921 167 S CB -0.128 63.090 63.200 0.031 0.000 0.785 167 S HN 0.802 nan 8.310 nan 0.000 0.517 168 D N 1.604 121.991 120.400 -0.022 0.000 2.344 168 D HA 0.236 4.873 4.640 -0.005 0.000 0.244 168 D C 0.022 176.222 176.300 -0.167 0.000 1.134 168 D CA -0.486 53.469 54.000 -0.076 0.000 0.930 168 D CB 0.360 41.125 40.800 -0.059 0.000 1.175 168 D HN -0.122 nan 8.370 nan 0.000 0.437 169 V N 1.461 121.263 119.914 -0.188 0.000 2.655 169 V HA 0.008 4.125 4.120 -0.005 0.000 0.300 169 V C 0.606 176.482 176.094 -0.365 0.000 1.044 169 V CA -0.018 62.113 62.300 -0.282 0.000 1.095 169 V CB 0.434 32.132 31.823 -0.210 0.000 0.952 169 V HN 0.425 nan 8.190 nan 0.000 0.485 170 Q N 3.471 122.895 119.800 -0.627 0.000 2.248 170 Q HA 0.656 4.993 4.340 -0.005 0.000 0.263 170 Q C -0.473 175.090 176.000 -0.728 0.000 1.007 170 Q CA -0.522 54.807 55.803 -0.790 0.000 0.877 170 Q CB 2.607 30.465 28.738 -1.465 0.000 1.315 170 Q HN 0.847 nan 8.270 nan 0.000 0.454 171 E N 0.669 120.602 120.200 -0.445 0.000 2.304 171 E HA 0.370 4.717 4.350 -0.005 0.000 0.277 171 E C -1.522 175.050 176.600 -0.047 0.000 0.898 171 E CA -0.119 56.155 56.400 -0.210 0.000 0.764 171 E CB 1.600 31.220 29.700 -0.134 0.000 1.216 171 E HN 0.500 nan 8.360 nan 0.000 0.419 172 E N 3.096 123.342 120.200 0.076 0.000 2.321 172 E HA 0.247 4.594 4.350 -0.005 0.000 0.278 172 E C -0.974 175.660 176.600 0.057 0.000 0.902 172 E CA -0.894 55.552 56.400 0.076 0.000 0.758 172 E CB 1.788 31.558 29.700 0.117 0.000 1.213 172 E HN 0.445 nan 8.360 nan 0.000 0.426 173 K N 0.822 121.244 120.400 0.036 0.000 3.035 173 K HA -0.277 4.040 4.320 -0.005 0.000 0.262 173 K C 0.576 177.207 176.600 0.053 0.000 1.024 173 K CA 0.902 57.213 56.287 0.041 0.000 0.748 173 K CB -1.641 30.886 32.500 0.044 0.000 1.247 173 K HN 1.146 nan 8.250 nan 0.000 0.482 174 G N -0.024 108.799 108.800 0.038 0.000 2.155 174 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.257 174 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.257 174 G C 0.151 175.078 174.900 0.046 0.000 0.983 174 G CA 0.560 45.679 45.100 0.032 0.000 0.676 174 G HN 0.439 nan 8.290 nan 0.000 0.528 175 I N 0.579 121.190 120.570 0.069 0.000 2.362 175 I HA 0.347 4.515 4.170 -0.005 0.000 0.289 175 I C 0.420 176.586 176.117 0.082 0.000 0.994 175 I CA -0.763 60.594 61.300 0.095 0.000 1.158 175 I CB 1.534 39.617 38.000 0.139 0.000 1.315 175 I HN -0.075 nan 8.210 nan 0.000 0.451 176 K N 6.382 126.796 120.400 0.022 0.000 2.174 176 K HA 0.536 4.853 4.320 -0.005 0.000 0.275 176 K C -1.208 175.385 176.600 -0.011 0.000 1.015 176 K CA -0.387 55.860 56.287 -0.066 0.000 0.933 176 K CB 1.226 33.668 32.500 -0.096 0.000 1.025 176 K HN 0.519 nan 8.250 nan 0.000 0.463 177 Y N -1.126 119.024 120.300 -0.250 0.000 2.638 177 Y HA 0.514 5.062 4.550 -0.003 0.000 0.335 177 Y C -1.402 174.233 175.900 -0.442 0.000 1.155 177 Y CA -1.478 56.421 58.100 -0.335 0.000 1.046 177 Y CB 1.244 39.468 38.460 -0.393 0.000 1.303 177 Y HN 0.528 nan 8.280 nan 0.000 0.460 178 K N 0.800 121.006 120.400 -0.325 0.000 2.536 178 K HA 0.663 4.980 4.320 -0.005 0.000 0.269 178 K C -2.179 174.167 176.600 -0.423 0.000 0.965 178 K CA -0.819 55.176 56.287 -0.486 0.000 0.860 178 K CB 2.366 34.706 32.500 -0.267 0.000 1.423 178 K HN 0.625 nan 8.250 nan 0.000 0.438 179 F N 1.093 120.980 119.950 -0.105 0.000 2.420 179 F HA 0.385 4.910 4.527 -0.004 0.000 0.342 179 F C 0.126 175.896 175.800 -0.050 0.000 1.113 179 F CA -0.599 57.328 58.000 -0.121 0.000 1.059 179 F CB 1.757 40.581 39.000 -0.294 0.000 1.128 179 F HN 0.406 nan 8.300 nan 0.000 0.475 180 E N 1.830 122.127 120.200 0.162 0.000 2.312 180 E HA 0.701 5.048 4.350 -0.005 0.000 0.267 180 E C -1.452 175.115 176.600 -0.055 0.000 0.894 180 E CA -1.092 55.312 56.400 0.007 0.000 0.773 180 E CB 3.244 32.932 29.700 -0.021 0.000 1.241 180 E HN 0.268 nan 8.360 nan 0.000 0.432 181 V N 2.314 122.062 119.914 -0.277 0.000 2.577 181 V HA 0.355 4.472 4.120 -0.005 0.000 0.303 181 V C -1.404 174.402 176.094 -0.480 0.000 1.042 181 V CA -0.885 61.136 62.300 -0.464 0.000 0.872 181 V CB 0.744 32.149 31.823 -0.696 0.000 0.998 181 V HN 0.573 nan 8.190 nan 0.000 0.423 182 Y N 2.005 122.166 120.300 -0.232 0.000 2.446 182 Y HA 0.699 5.246 4.550 -0.005 0.000 0.338 182 Y C 0.232 176.127 175.900 -0.008 0.000 1.055 182 Y CA -0.705 57.358 58.100 -0.062 0.000 1.101 182 Y CB 1.929 40.362 38.460 -0.045 0.000 1.221 182 Y HN 0.684 nan 8.280 nan 0.000 0.460 183 E N 2.857 123.212 120.200 0.259 0.000 2.272 183 E HA 0.428 4.775 4.350 -0.005 0.000 0.269 183 E C -1.593 175.123 176.600 0.194 0.000 0.877 183 E CA -1.017 55.503 56.400 0.199 0.000 0.755 183 E CB 1.485 31.267 29.700 0.137 0.000 1.192 183 E HN 0.678 nan 8.360 nan 0.000 0.422 184 K N 2.533 122.956 120.400 0.039 0.000 2.281 184 K HA 0.539 4.856 4.320 -0.005 0.000 0.242 184 K C -0.864 175.742 176.600 0.011 0.000 0.971 184 K CA -0.938 55.229 56.287 -0.200 0.000 0.834 184 K CB 1.515 33.566 32.500 -0.748 0.000 1.181 184 K HN 0.250 nan 8.250 nan 0.000 0.435 185 N N 0.434 119.131 118.700 -0.005 0.000 2.685 185 N HA 0.314 5.052 4.740 -0.005 0.000 0.252 185 N C -2.062 173.441 175.510 -0.013 0.000 1.261 185 N CA 0.676 53.759 53.050 0.054 0.000 0.768 185 N CB 1.056 39.588 38.487 0.074 0.000 1.304 185 N HN 0.950 nan 8.380 nan 0.000 0.536 186 D N 0.000 120.381 120.400 -0.032 0.000 6.856 186 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 186 D CA 0.000 nan 54.000 nan 0.000 0.868 186 D CB 0.000 nan 40.800 nan 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683