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 256l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEILRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.789 176.300 -0.852 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.858 0.000 0.988 1 M CB 0.000 31.722 32.600 -1.463 0.000 1.302 2 N N 2.160 120.519 118.700 -0.567 0.000 2.701 2 N HA 0.526 5.265 4.740 -0.001 0.000 0.290 2 N C 0.065 175.373 175.510 -0.337 0.000 1.338 2 N CA -0.924 51.931 53.050 -0.326 0.000 0.799 2 N CB 0.544 38.986 38.487 -0.075 0.000 1.491 2 N HN 0.585 nan 8.380 nan 0.000 0.540 3 I N -0.447 119.994 120.570 -0.214 0.000 2.264 3 I HA -0.048 4.122 4.170 -0.001 0.000 0.248 3 I C 1.183 177.083 176.117 -0.361 0.000 1.111 3 I CA 1.266 62.380 61.300 -0.311 0.000 1.382 3 I CB -0.690 37.106 38.000 -0.340 0.000 1.060 3 I HN 0.616 nan 8.210 nan 0.000 0.418 4 F N 0.814 120.647 119.950 -0.195 0.000 2.134 4 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 4 F C 2.518 178.332 175.800 0.024 0.000 1.097 4 F CA 1.707 59.633 58.000 -0.123 0.000 1.264 4 F CB -0.629 38.274 39.000 -0.162 0.000 1.001 4 F HN 0.129 nan 8.300 nan 0.000 0.479 5 E N 0.123 120.358 120.200 0.059 0.000 2.107 5 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 5 E C 2.212 178.730 176.600 -0.136 0.000 0.982 5 E CA 1.031 57.408 56.400 -0.038 0.000 0.809 5 E CB -0.202 29.399 29.700 -0.165 0.000 0.756 5 E HN 0.358 nan 8.360 nan 0.000 0.459 6 I N 0.740 121.132 120.570 -0.297 0.000 2.252 6 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 6 I C 2.127 178.123 176.117 -0.202 0.000 1.102 6 I CA 0.986 62.018 61.300 -0.447 0.000 1.385 6 I CB -0.003 37.591 38.000 -0.676 0.000 1.064 6 I HN 0.089 nan 8.210 nan 0.000 0.414 7 L N -0.052 121.083 121.223 -0.147 0.000 2.141 7 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 7 L C 2.625 179.454 176.870 -0.068 0.000 1.094 7 L CA 0.768 55.537 54.840 -0.118 0.000 0.763 7 L CB -0.396 41.532 42.059 -0.218 0.000 0.908 7 L HN 0.196 nan 8.230 nan 0.000 0.437 8 R N 0.912 121.408 120.500 -0.006 0.000 2.120 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 8 R C 1.922 178.193 176.300 -0.047 0.000 1.123 8 R CA 1.586 57.636 56.100 -0.083 0.000 0.975 8 R CB -0.501 29.797 30.300 -0.002 0.000 0.866 8 R HN 0.283 nan 8.270 nan 0.000 0.446 9 I N 0.280 120.849 120.570 -0.001 0.000 2.233 9 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 9 I C 1.310 177.470 176.117 0.072 0.000 1.093 9 I CA 1.437 62.767 61.300 0.050 0.000 1.380 9 I CB -0.215 37.866 38.000 0.135 0.000 1.067 9 I HN 0.147 nan 8.210 nan 0.000 0.413 10 D N 0.293 120.753 120.400 0.099 0.000 2.277 10 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 10 D C 1.916 178.265 176.300 0.081 0.000 0.962 10 D CA 0.927 54.994 54.000 0.112 0.000 0.865 10 D CB 0.070 40.967 40.800 0.162 0.000 0.939 10 D HN 0.349 nan 8.370 nan 0.000 0.510 11 E N -0.211 120.018 120.200 0.047 0.000 2.413 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.203 11 E C 1.316 177.926 176.600 0.015 0.000 0.957 11 E CA 0.378 56.821 56.400 0.072 0.000 0.950 11 E CB 1.183 30.935 29.700 0.087 0.000 0.957 11 E HN 0.160 nan 8.360 nan 0.000 0.497 12 G N 1.721 110.500 108.800 -0.036 0.000 2.741 12 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.222 12 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.222 12 G C -1.009 173.834 174.900 -0.094 0.000 1.364 12 G CA -0.161 44.896 45.100 -0.071 0.000 0.866 12 G HN 0.169 nan 8.290 nan 0.000 0.555 13 L N -0.307 120.857 121.223 -0.098 0.000 2.482 13 L HA 0.855 5.194 4.340 -0.001 0.000 0.269 13 L C -0.267 176.557 176.870 -0.077 0.000 0.967 13 L CA -0.642 54.152 54.840 -0.078 0.000 0.851 13 L CB 1.729 43.744 42.059 -0.073 0.000 1.242 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.052 125.534 120.500 -0.029 0.000 2.513 14 R HA 0.529 4.868 4.340 -0.001 0.000 0.301 14 R C 0.088 176.447 176.300 0.099 0.000 0.968 14 R CA -0.658 55.429 56.100 -0.023 0.000 0.872 14 R CB 1.930 32.075 30.300 -0.258 0.000 1.177 14 R HN 0.736 nan 8.270 nan 0.000 0.444 15 L N 1.721 122.984 121.223 0.065 0.000 2.607 15 L HA 0.192 4.531 4.340 -0.001 0.000 0.228 15 L C 0.418 177.340 176.870 0.087 0.000 1.123 15 L CA 0.361 55.242 54.840 0.070 0.000 0.890 15 L CB -0.047 42.034 42.059 0.037 0.000 1.103 15 L HN 0.368 nan 8.230 nan 0.000 0.468 16 K N 0.627 121.100 120.400 0.122 0.000 2.318 16 K HA 0.451 4.771 4.320 -0.001 0.000 0.249 16 K C -0.281 176.446 176.600 0.212 0.000 0.942 16 K CA -0.614 55.748 56.287 0.126 0.000 0.808 16 K CB 1.571 34.127 32.500 0.093 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 4.681 125.340 120.570 0.147 0.000 2.845 17 I HA -0.003 4.166 4.170 -0.001 0.000 0.296 17 I C -0.223 176.057 176.117 0.271 0.000 1.216 17 I CA 0.493 61.882 61.300 0.148 0.000 1.438 17 I CB -0.273 37.751 38.000 0.040 0.000 1.342 17 I HN 0.692 nan 8.210 nan 0.000 0.577 18 Y N 4.045 124.451 120.300 0.176 0.000 2.655 18 Y HA 0.593 5.142 4.550 -0.001 0.000 0.336 18 Y C -1.233 174.761 175.900 0.157 0.000 1.154 18 Y CA -1.569 56.621 58.100 0.151 0.000 1.055 18 Y CB 0.953 39.465 38.460 0.087 0.000 1.295 18 Y HN 0.265 nan 8.280 nan 0.000 0.465 19 K N 2.473 122.996 120.400 0.206 0.000 2.156 19 K HA 0.196 4.515 4.320 -0.001 0.000 0.271 19 K C -0.792 175.872 176.600 0.106 0.000 0.995 19 K CA -0.724 55.556 56.287 -0.013 0.000 0.890 19 K CB 1.132 33.570 32.500 -0.104 0.000 1.073 19 K HN 0.860 nan 8.250 nan 0.000 0.454 20 D N 0.671 121.057 120.400 -0.023 0.000 2.398 20 D HA -0.074 4.566 4.640 -0.001 0.000 0.264 20 D C 1.156 177.475 176.300 0.032 0.000 1.263 20 D CA -0.185 53.874 54.000 0.100 0.000 1.037 20 D CB 0.017 40.856 40.800 0.065 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -2.977 111.606 114.554 0.047 0.000 2.929 21 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 21 T C 1.038 175.686 174.700 -0.088 0.000 1.085 21 T CA 0.914 63.012 62.100 -0.004 0.000 1.125 21 T CB -0.233 68.649 68.868 0.022 0.000 0.874 21 T HN 0.389 nan 8.240 nan 0.000 0.494 22 E N 0.862 120.953 120.200 -0.181 0.000 2.479 22 E HA 0.250 4.600 4.350 -0.001 0.000 0.193 22 E C 1.548 177.761 176.600 -0.644 0.000 1.049 22 E CA 0.525 56.693 56.400 -0.386 0.000 0.870 22 E CB 0.134 29.480 29.700 -0.589 0.000 0.944 22 E HN 0.751 nan 8.360 nan 0.000 0.492 23 G N 1.223 109.740 108.800 -0.472 0.000 2.132 23 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.234 23 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.234 23 G C -0.321 174.298 174.900 -0.468 0.000 0.989 23 G CA -0.081 44.770 45.100 -0.415 0.000 0.676 23 G HN 0.133 nan 8.290 nan 0.000 0.522 24 Y N -0.490 119.688 120.300 -0.202 0.000 2.352 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.326 24 Y C 0.706 176.436 175.900 -0.284 0.000 1.166 24 Y CA -2.083 55.869 58.100 -0.247 0.000 1.182 24 Y CB 0.491 38.871 38.460 -0.133 0.000 1.216 24 Y HN 0.150 nan 8.280 nan 0.000 0.474 25 Y N 1.644 121.995 120.300 0.085 0.000 2.650 25 Y HA 0.204 4.753 4.550 -0.001 0.000 0.331 25 Y C 0.592 176.404 175.900 -0.147 0.000 1.165 25 Y CA 0.087 58.156 58.100 -0.052 0.000 1.473 25 Y CB -0.156 38.293 38.460 -0.019 0.000 1.224 25 Y HN 0.521 nan 8.280 nan 0.000 0.533 26 T N 4.681 119.130 114.554 -0.176 0.000 2.883 26 T HA 0.727 5.077 4.350 -0.001 0.000 0.296 26 T C -1.054 173.419 174.700 -0.377 0.000 1.117 26 T CA -0.745 61.139 62.100 -0.361 0.000 1.006 26 T CB 2.182 70.648 68.868 -0.669 0.000 1.191 26 T HN 0.507 nan 8.240 nan 0.000 0.508 27 I N -0.579 119.951 120.570 -0.066 0.000 3.181 27 I HA 0.568 4.737 4.170 -0.001 0.000 0.311 27 I C 0.594 176.878 176.117 0.280 0.000 1.287 27 I CA 0.197 61.594 61.300 0.161 0.000 0.958 27 I CB 1.644 39.723 38.000 0.132 0.000 1.294 27 I HN 0.917 nan 8.210 nan 0.000 0.467 28 G N 3.996 112.956 108.800 0.267 0.000 2.556 28 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G C -0.271 174.721 174.900 0.153 0.000 1.177 28 G CA 0.371 45.575 45.100 0.172 0.000 0.978 28 G HN 0.652 nan 8.290 nan 0.000 0.554 29 I N 2.698 123.307 120.570 0.065 0.000 2.325 29 I HA 0.507 4.676 4.170 -0.001 0.000 0.285 29 I C 1.323 177.560 176.117 0.199 0.000 1.128 29 I CA 1.215 62.479 61.300 -0.060 0.000 1.261 29 I CB 0.461 38.066 38.000 -0.659 0.000 1.529 29 I HN 1.892 nan 8.210 nan 0.000 0.557 30 G N 2.634 111.615 108.800 0.300 0.000 2.160 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G C 0.243 175.266 174.900 0.205 0.000 1.008 30 G CA -0.081 45.221 45.100 0.337 0.000 0.724 30 G HN 0.686 nan 8.290 nan 0.000 0.514 31 H N -0.227 118.915 119.070 0.120 0.000 3.004 31 H HA 0.519 5.074 4.556 -0.001 0.000 0.267 31 H C 0.763 176.079 175.328 -0.020 0.000 1.165 31 H CA -0.656 55.414 56.048 0.038 0.000 1.450 31 H CB 0.260 30.068 29.762 0.076 0.000 1.488 31 H HN 0.408 nan 8.280 nan 0.000 0.478 32 L N 5.428 126.376 121.223 -0.459 0.000 2.455 32 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 32 L C -0.114 176.558 176.870 -0.331 0.000 1.174 32 L CA 0.438 55.093 54.840 -0.309 0.000 0.869 32 L CB 0.359 42.271 42.059 -0.245 0.000 1.130 32 L HN 0.832 nan 8.230 nan 0.000 0.474 33 L N 2.999 124.156 121.223 -0.111 0.000 2.269 33 L HA 0.273 4.613 4.340 -0.001 0.000 0.200 33 L C 0.820 177.669 176.870 -0.035 0.000 1.069 33 L CA 0.646 55.473 54.840 -0.022 0.000 0.804 33 L CB 0.009 42.102 42.059 0.057 0.000 0.987 33 L HN 0.776 nan 8.230 nan 0.000 0.468 34 T N -1.777 112.767 114.554 -0.016 0.000 2.840 34 T HA 0.239 4.589 4.350 -0.001 0.000 0.317 34 T C -0.426 174.211 174.700 -0.105 0.000 1.401 34 T CA -0.641 61.435 62.100 -0.040 0.000 1.028 34 T CB 1.608 70.498 68.868 0.037 0.000 1.317 34 T HN -0.019 nan 8.240 nan 0.000 0.495 35 K N 1.101 121.358 120.400 -0.238 0.000 2.374 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.196 35 K C 0.904 177.452 176.600 -0.087 0.000 1.023 35 K CA -0.102 55.898 56.287 -0.478 0.000 1.103 35 K CB 0.505 32.550 32.500 -0.757 0.000 0.848 35 K HN 0.518 nan 8.250 nan 0.000 0.528 36 S N 1.783 117.490 115.700 0.011 0.000 2.580 36 S HA 0.167 4.636 4.470 -0.001 0.000 0.274 36 S C -1.897 172.813 174.600 0.183 0.000 1.329 36 S CA -1.238 57.012 58.200 0.083 0.000 1.036 36 S CB 1.041 64.280 63.200 0.065 0.000 0.919 36 S HN -0.134 nan 8.310 nan 0.000 0.515 37 P HA 0.101 nan 4.420 nan 0.000 0.233 37 P C 0.160 177.632 177.300 0.286 0.000 1.167 37 P CA 0.314 63.518 63.100 0.174 0.000 0.770 37 P CB 0.004 31.764 31.700 0.099 0.000 0.837 38 S N 0.049 115.886 115.700 0.228 0.000 2.489 38 S HA 0.197 4.666 4.470 -0.001 0.000 0.277 38 S C 1.021 175.653 174.600 0.053 0.000 1.230 38 S CA -0.723 57.566 58.200 0.148 0.000 1.053 38 S CB 0.186 63.424 63.200 0.063 0.000 0.955 38 S HN -0.098 nan 8.310 nan 0.000 0.488 39 L N 6.021 127.189 121.223 -0.091 0.000 2.141 39 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 39 L C 1.898 178.597 176.870 -0.284 0.000 1.094 39 L CA 1.777 56.337 54.840 -0.467 0.000 0.763 39 L CB -0.583 41.284 42.059 -0.319 0.000 0.908 39 L HN 0.687 nan 8.230 nan 0.000 0.437 40 N N 0.362 118.984 118.700 -0.129 0.000 2.142 40 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 40 N C 1.888 177.353 175.510 -0.076 0.000 1.023 40 N CA 1.499 54.496 53.050 -0.087 0.000 0.852 40 N CB -0.434 38.028 38.487 -0.043 0.000 0.998 40 N HN 0.525 nan 8.380 nan 0.000 0.424 41 A N 1.365 124.154 122.820 -0.053 0.000 1.917 41 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 41 A C 2.421 179.976 177.584 -0.047 0.000 1.182 41 A CA 2.197 54.218 52.037 -0.027 0.000 0.633 41 A CB -0.844 18.163 19.000 0.012 0.000 0.819 41 A HN 0.350 nan 8.150 nan 0.000 0.448 42 A N -0.427 122.327 122.820 -0.109 0.000 1.898 42 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 42 A C 2.093 179.611 177.584 -0.111 0.000 1.181 42 A CA 1.868 53.827 52.037 -0.131 0.000 0.620 42 A CB -0.412 18.364 19.000 -0.373 0.000 0.819 42 A HN 0.538 nan 8.150 nan 0.000 0.442 43 K N -0.325 119.992 120.400 -0.138 0.000 2.211 43 K HA -0.067 4.253 4.320 -0.001 0.000 0.203 43 K C 2.373 178.944 176.600 -0.047 0.000 1.050 43 K CA 1.164 57.399 56.287 -0.087 0.000 0.945 43 K CB -0.151 32.296 32.500 -0.088 0.000 0.732 43 K HN 0.438 nan 8.250 nan 0.000 0.451 44 S N 0.862 116.535 115.700 -0.044 0.000 2.345 44 S HA -0.143 4.327 4.470 -0.001 0.000 0.220 44 S C 1.812 176.405 174.600 -0.013 0.000 1.031 44 S CA 1.129 59.315 58.200 -0.025 0.000 0.996 44 S CB -0.071 63.116 63.200 -0.021 0.000 0.882 44 S HN 0.184 nan 8.310 nan 0.000 0.445 45 E N 0.975 121.170 120.200 -0.009 0.000 2.110 45 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 45 E C 2.064 178.677 176.600 0.022 0.000 0.988 45 E CA 0.725 57.131 56.400 0.010 0.000 0.804 45 E CB -0.668 29.043 29.700 0.018 0.000 0.745 45 E HN 0.456 nan 8.360 nan 0.000 0.458 46 L N 2.016 123.245 121.223 0.011 0.000 1.989 46 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 46 L C 1.567 178.439 176.870 0.004 0.000 1.071 46 L CA 2.058 56.907 54.840 0.015 0.000 0.749 46 L CB -0.666 41.395 42.059 0.002 0.000 0.890 46 L HN -0.065 nan 8.230 nan 0.000 0.431 47 D N -0.480 119.918 120.400 -0.004 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 47 D C 2.134 178.433 176.300 -0.003 0.000 0.984 47 D CA 1.461 55.458 54.000 -0.005 0.000 0.834 47 D CB -0.113 40.682 40.800 -0.008 0.000 0.955 47 D HN 0.485 nan 8.370 nan 0.000 0.465 48 K N 0.836 121.236 120.400 0.001 0.000 2.057 48 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 48 K C 1.980 178.583 176.600 0.006 0.000 1.049 48 K CA 1.384 57.674 56.287 0.004 0.000 0.931 48 K CB -0.038 32.466 32.500 0.007 0.000 0.714 48 K HN 0.012 nan 8.250 nan 0.000 0.440 49 A N 1.048 123.874 122.820 0.009 0.000 1.930 49 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 49 A C 1.963 179.533 177.584 -0.024 0.000 1.175 49 A CA 1.153 53.189 52.037 -0.002 0.000 0.627 49 A CB -0.281 18.723 19.000 0.007 0.000 0.815 49 A HN 0.337 nan 8.150 nan 0.000 0.443 50 I N -1.516 119.041 120.570 -0.020 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.271 50 I C 1.766 177.877 176.117 -0.011 0.000 1.190 50 I CA 1.274 62.562 61.300 -0.020 0.000 1.472 50 I CB -1.412 36.578 38.000 -0.016 0.000 1.116 50 I HN 0.514 nan 8.210 nan 0.000 0.443 51 G N 2.816 111.612 108.800 -0.007 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G C 0.364 175.262 174.900 -0.004 0.000 1.018 51 G CA 0.468 45.565 45.100 -0.005 0.000 0.728 51 G HN 0.613 nan 8.290 nan 0.000 0.508 52 R N -1.927 118.570 120.500 -0.005 0.000 2.733 52 R HA 0.509 4.848 4.340 -0.001 0.000 0.272 52 R C -1.198 175.099 176.300 -0.005 0.000 1.029 52 R CA -0.892 55.206 56.100 -0.004 0.000 0.888 52 R CB 0.183 30.480 30.300 -0.003 0.000 1.251 52 R HN 0.018 nan 8.270 nan 0.000 0.464 53 N N 0.338 119.035 118.700 -0.005 0.000 2.415 53 N HA 0.185 4.925 4.740 -0.001 0.000 0.250 53 N C -0.098 175.409 175.510 -0.005 0.000 1.127 53 N CA -0.270 52.777 53.050 -0.006 0.000 0.945 53 N CB 0.562 39.045 38.487 -0.006 0.000 1.196 53 N HN 0.538 nan 8.380 nan 0.000 0.499 54 C N 1.852 121.149 119.300 -0.006 0.000 2.590 54 C HA 0.211 4.671 4.460 -0.001 0.000 0.272 54 C C 1.135 176.123 174.990 -0.004 0.000 1.338 54 C CA -0.308 58.708 59.018 -0.003 0.000 1.746 54 C CB -1.631 26.108 27.740 -0.002 0.000 2.020 54 C HN 0.965 nan 8.230 nan 0.000 0.531 55 N N 0.005 118.700 118.700 -0.009 0.000 2.740 55 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 55 N C 0.727 176.231 175.510 -0.010 0.000 1.062 55 N CA 1.300 54.344 53.050 -0.011 0.000 0.704 55 N CB -1.224 37.258 38.487 -0.007 0.000 0.968 55 N HN 0.837 nan 8.380 nan 0.000 0.547 56 G N -2.468 106.323 108.800 -0.014 0.000 2.175 56 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.265 56 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.265 56 G C 0.004 174.913 174.900 0.016 0.000 0.979 56 G CA 0.570 45.664 45.100 -0.010 0.000 0.663 56 G HN 0.926 nan 8.290 nan 0.000 0.533 57 V N 1.565 121.489 119.914 0.016 0.000 2.841 57 V HA 0.813 4.932 4.120 -0.001 0.000 0.310 57 V C 0.422 176.529 176.094 0.022 0.000 1.090 57 V CA -0.409 61.907 62.300 0.026 0.000 0.930 57 V CB 2.125 33.961 31.823 0.021 0.000 1.014 57 V HN 0.731 nan 8.190 nan 0.000 0.425 58 I N 0.435 121.022 120.570 0.029 0.000 3.239 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.314 58 I C 0.000 176.130 176.117 0.022 0.000 1.126 58 I CA -0.652 60.661 61.300 0.022 0.000 0.973 58 I CB 2.552 40.566 38.000 0.023 0.000 1.252 58 I HN 0.675 nan 8.210 nan 0.000 0.463 59 T N -1.346 113.218 114.554 0.017 0.000 2.912 59 T HA 0.326 4.676 4.350 -0.001 0.000 0.280 59 T C 0.743 175.454 174.700 0.018 0.000 0.989 59 T CA -0.551 61.558 62.100 0.015 0.000 0.995 59 T CB 1.998 70.872 68.868 0.010 0.000 1.077 59 T HN 0.889 nan 8.240 nan 0.000 0.531 60 K N 0.337 120.747 120.400 0.016 0.000 2.063 60 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 60 K C 1.506 178.122 176.600 0.026 0.000 1.048 60 K CA 2.117 58.415 56.287 0.018 0.000 0.928 60 K CB -0.431 32.076 32.500 0.012 0.000 0.713 60 K HN 0.710 nan 8.250 nan 0.000 0.442 61 D N 0.173 120.584 120.400 0.019 0.000 2.117 61 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 61 D C 1.625 177.941 176.300 0.026 0.000 0.987 61 D CA 1.331 55.343 54.000 0.020 0.000 0.829 61 D CB 0.140 40.946 40.800 0.009 0.000 0.961 61 D HN 0.319 nan 8.370 nan 0.000 0.460 62 E N 0.137 120.349 120.200 0.020 0.000 2.110 62 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 62 E C 2.092 178.706 176.600 0.025 0.000 0.988 62 E CA 0.857 57.266 56.400 0.014 0.000 0.804 62 E CB -0.064 29.640 29.700 0.006 0.000 0.745 62 E HN 0.252 nan 8.360 nan 0.000 0.458 63 A N 1.149 123.992 122.820 0.039 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 63 A C 1.937 179.598 177.584 0.127 0.000 1.181 63 A CA 1.487 53.561 52.037 0.062 0.000 0.623 63 A CB -0.344 18.686 19.000 0.050 0.000 0.818 63 A HN 0.134 nan 8.150 nan 0.000 0.443 64 E N -0.614 119.664 120.200 0.129 0.000 2.150 64 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 64 E C 2.046 178.754 176.600 0.181 0.000 0.985 64 E CA 1.328 57.847 56.400 0.198 0.000 0.814 64 E CB -0.046 29.727 29.700 0.121 0.000 0.752 64 E HN 0.646 nan 8.360 nan 0.000 0.466 65 K N 0.475 120.936 120.400 0.102 0.000 2.025 65 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 65 K C 2.011 178.667 176.600 0.092 0.000 1.049 65 K CA 0.970 57.299 56.287 0.070 0.000 0.933 65 K CB -0.041 32.477 32.500 0.029 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 L N 0.228 121.494 121.223 0.071 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.461 179.482 176.870 0.251 0.000 1.076 66 L CA 1.049 55.907 54.840 0.030 0.000 0.749 66 L CB -0.540 41.434 42.059 -0.141 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.558 121.599 119.950 0.152 0.000 2.095 67 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 67 F C 2.166 178.164 175.800 0.331 0.000 1.104 67 F CA 1.889 60.054 58.000 0.276 0.000 1.232 67 F CB -0.735 38.416 39.000 0.250 0.000 0.987 67 F HN 0.106 nan 8.300 nan 0.000 0.475 68 N N -0.202 118.646 118.700 0.247 0.000 2.104 68 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 68 N C 1.805 177.406 175.510 0.151 0.000 1.024 68 N CA 1.611 54.763 53.050 0.170 0.000 0.853 68 N CB -0.250 38.274 38.487 0.063 0.000 1.008 68 N HN 0.443 nan 8.380 nan 0.000 0.424 69 Q N 0.167 120.052 119.800 0.142 0.000 2.084 69 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 69 Q C 1.028 177.111 176.000 0.139 0.000 0.978 69 Q CA 1.193 57.065 55.803 0.115 0.000 0.844 69 Q CB 0.044 28.838 28.738 0.094 0.000 0.898 69 Q HN 0.420 nan 8.270 nan 0.000 0.426 70 D N -0.221 120.310 120.400 0.218 0.000 2.144 70 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 70 D C 1.940 178.382 176.300 0.236 0.000 0.978 70 D CA 0.834 54.970 54.000 0.227 0.000 0.833 70 D CB -0.055 40.934 40.800 0.315 0.000 0.961 70 D HN 0.060 nan 8.370 nan 0.000 0.470 71 V N 0.917 120.952 119.914 0.201 0.000 2.307 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 71 V C 2.101 178.201 176.094 0.011 0.000 1.045 71 V CA 1.712 64.022 62.300 0.018 0.000 1.024 71 V CB -0.450 31.089 31.823 -0.473 0.000 0.651 71 V HN 0.061 nan 8.190 nan 0.000 0.449 72 D N 0.246 120.672 120.400 0.044 0.000 2.104 72 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 72 D C 2.151 178.463 176.300 0.020 0.000 0.994 72 D CA 1.653 55.675 54.000 0.036 0.000 0.830 72 D CB -0.195 40.639 40.800 0.057 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.363 123.204 122.820 0.035 0.000 1.908 73 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 73 A C 2.329 179.912 177.584 -0.002 0.000 1.181 73 A CA 2.359 54.405 52.037 0.015 0.000 0.627 73 A CB -1.079 17.931 19.000 0.017 0.000 0.818 73 A HN 0.329 nan 8.150 nan 0.000 0.445 74 A N -0.633 122.202 122.820 0.024 0.000 1.877 74 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 74 A C 2.249 179.810 177.584 -0.039 0.000 1.186 74 A CA 1.830 53.878 52.037 0.019 0.000 0.620 74 A CB -0.982 18.084 19.000 0.110 0.000 0.822 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N -0.101 119.782 119.914 -0.052 0.000 2.295 75 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 75 V C 2.651 178.654 176.094 -0.152 0.000 1.049 75 V CA 2.322 64.548 62.300 -0.122 0.000 1.024 75 V CB -0.829 30.948 31.823 -0.077 0.000 0.648 75 V HN 0.522 nan 8.190 nan 0.000 0.447 76 R N 0.010 120.459 120.500 -0.084 0.000 2.083 76 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 76 R C 2.487 178.739 176.300 -0.081 0.000 1.137 76 R CA 1.595 57.652 56.100 -0.072 0.000 0.951 76 R CB -0.922 29.356 30.300 -0.037 0.000 0.851 76 R HN 0.605 nan 8.270 nan 0.000 0.434 77 G N 1.079 109.838 108.800 -0.069 0.000 2.440 77 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 77 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 77 G C 1.441 176.289 174.900 -0.086 0.000 1.154 77 G CA 0.748 45.810 45.100 -0.063 0.000 0.767 77 G HN 0.187 nan 8.290 nan 0.000 0.552 78 I N 0.457 120.947 120.570 -0.133 0.000 2.208 78 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 78 I C 2.663 178.667 176.117 -0.189 0.000 1.097 78 I CA 0.837 62.028 61.300 -0.182 0.000 1.363 78 I CB -0.211 37.583 38.000 -0.344 0.000 1.051 78 I HN 0.136 nan 8.210 nan 0.000 0.413 79 L N 0.046 121.141 121.223 -0.214 0.000 2.191 79 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 79 L C 2.228 179.052 176.870 -0.076 0.000 1.103 79 L CA 1.201 55.950 54.840 -0.151 0.000 0.769 79 L CB -0.458 41.518 42.059 -0.137 0.000 0.908 79 L HN 0.209 nan 8.230 nan 0.000 0.438 80 R N -0.749 119.711 120.500 -0.066 0.000 2.334 80 R HA 0.093 4.432 4.340 -0.001 0.000 0.216 80 R C 0.480 176.762 176.300 -0.030 0.000 0.905 80 R CA -0.165 55.912 56.100 -0.039 0.000 1.064 80 R CB 0.002 30.282 30.300 -0.033 0.000 1.046 80 R HN 0.198 nan 8.270 nan 0.000 0.508 81 N N 0.738 119.417 118.700 -0.035 0.000 2.422 81 N HA 0.127 4.867 4.740 -0.001 0.000 0.266 81 N C 0.482 175.987 175.510 -0.009 0.000 1.007 81 N CA 0.036 53.073 53.050 -0.021 0.000 0.941 81 N CB 1.739 40.212 38.487 -0.024 0.000 1.115 81 N HN 0.027 nan 8.380 nan 0.000 0.492 82 A N 4.322 127.141 122.820 -0.002 0.000 1.978 82 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 82 A C 1.812 179.402 177.584 0.011 0.000 1.170 82 A CA 1.524 53.564 52.037 0.005 0.000 0.636 82 A CB -0.016 18.986 19.000 0.004 0.000 0.810 82 A HN 0.694 nan 8.150 nan 0.000 0.448 83 K N -0.640 119.767 120.400 0.012 0.000 2.262 83 K HA 0.262 4.581 4.320 -0.001 0.000 0.200 83 K C 1.569 178.186 176.600 0.027 0.000 1.049 83 K CA 0.577 56.876 56.287 0.019 0.000 0.979 83 K CB -0.104 32.408 32.500 0.020 0.000 0.773 83 K HN 0.491 nan 8.250 nan 0.000 0.474 84 L N 0.025 121.262 121.223 0.022 0.000 2.253 84 L HA 0.097 4.437 4.340 -0.001 0.000 0.205 84 L C 2.283 179.193 176.870 0.068 0.000 1.078 84 L CA 0.543 55.406 54.840 0.037 0.000 0.805 84 L CB -0.238 41.827 42.059 0.011 0.000 0.963 84 L HN 0.037 nan 8.230 nan 0.000 0.459 85 K N 0.823 121.246 120.400 0.038 0.000 2.074 85 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 85 K C -0.632 176.044 176.600 0.128 0.000 1.048 85 K CA 1.659 57.984 56.287 0.063 0.000 0.926 85 K CB -0.687 31.827 32.500 0.024 0.000 0.713 85 K HN 0.173 nan 8.250 nan 0.000 0.444 86 P HA -0.098 nan 4.420 nan 0.000 0.219 86 P C 1.393 178.750 177.300 0.095 0.000 1.150 86 P CA 0.922 64.070 63.100 0.080 0.000 0.814 86 P CB 0.034 31.762 31.700 0.047 0.000 0.787 87 V N -0.962 119.016 119.914 0.107 0.000 2.270 87 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 87 V C 2.492 178.679 176.094 0.155 0.000 1.043 87 V CA 1.623 63.989 62.300 0.110 0.000 1.014 87 V CB -1.595 30.284 31.823 0.094 0.000 0.645 87 V HN -0.028 nan 8.190 nan 0.000 0.447 88 Y N 1.606 121.939 120.300 0.055 0.000 2.114 88 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 88 Y C 2.391 178.325 175.900 0.056 0.000 1.165 88 Y CA 2.203 60.340 58.100 0.062 0.000 1.148 88 Y CB -0.339 38.147 38.460 0.044 0.000 0.972 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -0.838 119.693 120.400 0.218 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 89 D C 2.412 178.727 176.300 0.026 0.000 0.980 89 D CA 1.579 55.643 54.000 0.107 0.000 0.842 89 D CB -0.468 40.408 40.800 0.127 0.000 0.948 89 D HN 0.509 nan 8.370 nan 0.000 0.472 90 S N -0.388 115.339 115.700 0.044 0.000 2.453 90 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 90 S C 1.110 175.738 174.600 0.046 0.000 1.005 90 S CA 0.085 58.310 58.200 0.041 0.000 0.949 90 S CB -0.264 62.966 63.200 0.049 0.000 0.774 90 S HN 0.113 nan 8.310 nan 0.000 0.510 91 L N 3.011 124.240 121.223 0.010 0.000 2.421 91 L HA 0.336 4.675 4.340 -0.001 0.000 0.263 91 L C 0.736 177.567 176.870 -0.066 0.000 1.122 91 L CA -0.867 53.984 54.840 0.019 0.000 0.804 91 L CB 0.417 42.465 42.059 -0.018 0.000 1.150 91 L HN 0.386 nan 8.230 nan 0.000 0.457 92 D N 1.123 121.492 120.400 -0.051 0.000 2.384 92 D HA 0.045 4.684 4.640 -0.001 0.000 0.244 92 D C 0.749 176.956 176.300 -0.156 0.000 1.251 92 D CA -0.046 53.894 54.000 -0.099 0.000 0.961 92 D CB 1.352 42.085 40.800 -0.111 0.000 1.116 92 D HN 0.578 nan 8.370 nan 0.000 0.484 93 A N 0.764 123.501 122.820 -0.138 0.000 1.933 93 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 93 A C 2.404 179.889 177.584 -0.165 0.000 1.175 93 A CA 1.337 53.302 52.037 -0.120 0.000 0.628 93 A CB -0.824 18.149 19.000 -0.046 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 V N 0.130 119.853 119.914 -0.318 0.000 2.270 94 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 94 V C 2.614 178.420 176.094 -0.481 0.000 1.043 94 V CA 2.242 64.162 62.300 -0.633 0.000 1.014 94 V CB -0.840 30.427 31.823 -0.926 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.204 120.076 120.500 -0.366 0.000 2.105 95 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 95 R C 2.488 178.708 176.300 -0.134 0.000 1.135 95 R CA 1.402 57.356 56.100 -0.244 0.000 0.967 95 R CB -0.406 29.821 30.300 -0.122 0.000 0.861 95 R HN 0.482 nan 8.270 nan 0.000 0.442 96 R N 0.061 120.468 120.500 -0.155 0.000 2.117 96 R HA -0.157 4.183 4.340 -0.001 0.000 0.243 96 R C 2.422 178.717 176.300 -0.009 0.000 1.143 96 R CA 1.707 57.717 56.100 -0.151 0.000 0.968 96 R CB -0.541 29.538 30.300 -0.368 0.000 0.863 96 R HN 0.281 nan 8.270 nan 0.000 0.444 97 C N -0.056 119.230 119.300 -0.024 0.000 2.413 97 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 97 C C 2.929 177.890 174.990 -0.048 0.000 1.265 97 C CA 0.717 59.758 59.018 0.038 0.000 1.752 97 C CB -1.041 26.857 27.740 0.264 0.000 1.998 97 C HN 0.608 nan 8.230 nan 0.000 0.489 98 A N 0.025 122.714 122.820 -0.218 0.000 1.902 98 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 98 A C 2.043 179.488 177.584 -0.232 0.000 1.181 98 A CA 1.689 53.452 52.037 -0.457 0.000 0.623 98 A CB -0.585 17.645 19.000 -1.285 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.206 121.031 121.223 0.022 0.000 2.072 99 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 99 L C 2.207 179.154 176.870 0.129 0.000 1.079 99 L CA 1.535 56.514 54.840 0.232 0.000 0.752 99 L CB -0.385 41.875 42.059 0.335 0.000 0.906 99 L HN 0.425 nan 8.230 nan 0.000 0.436 100 I N -0.404 120.239 120.570 0.121 0.000 2.226 100 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 100 I C 2.267 178.423 176.117 0.064 0.000 1.100 100 I CA 1.698 63.050 61.300 0.087 0.000 1.374 100 I CB -0.474 37.562 38.000 0.060 0.000 1.057 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 0.866 119.581 118.700 0.026 0.000 2.069 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 101 N C 2.055 177.634 175.510 0.116 0.000 1.031 101 N CA 1.425 54.502 53.050 0.045 0.000 0.852 101 N CB -0.014 38.500 38.487 0.045 0.000 1.018 101 N HN 0.188 nan 8.380 nan 0.000 0.423 102 M N -0.284 119.343 119.600 0.046 0.000 2.117 102 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 102 M C 2.011 178.274 176.300 -0.062 0.000 1.065 102 M CA 1.007 56.257 55.300 -0.083 0.000 1.114 102 M CB -0.076 32.334 32.600 -0.316 0.000 1.361 102 M HN 0.081 nan 8.290 nan 0.000 0.408 103 V N -0.258 119.653 119.914 -0.005 0.000 2.515 103 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 103 V C 2.071 178.214 176.094 0.081 0.000 1.058 103 V CA 1.628 63.932 62.300 0.006 0.000 1.064 103 V CB -0.723 31.108 31.823 0.013 0.000 0.675 103 V HN 0.379 nan 8.190 nan 0.000 0.461 104 F N 0.569 120.511 119.950 -0.013 0.000 2.186 104 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 104 F C 2.496 178.320 175.800 0.039 0.000 1.090 104 F CA 2.177 60.189 58.000 0.020 0.000 1.307 104 F CB -0.067 38.960 39.000 0.045 0.000 1.019 104 F HN 0.121 nan 8.300 nan 0.000 0.489 105 Q N 0.114 120.101 119.800 0.312 0.000 2.049 105 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 105 Q C 2.034 178.089 176.000 0.092 0.000 0.971 105 Q CA 1.886 57.828 55.803 0.232 0.000 0.833 105 Q CB -0.096 28.804 28.738 0.271 0.000 0.896 105 Q HN 0.603 nan 8.270 nan 0.000 0.434 106 M N -1.849 117.767 119.600 0.027 0.000 2.313 106 M HA 0.356 4.835 4.480 -0.001 0.000 0.273 106 M C 0.200 176.487 176.300 -0.022 0.000 1.049 106 M CA 0.653 55.953 55.300 -0.001 0.000 1.004 106 M CB 1.301 33.876 32.600 -0.042 0.000 1.461 106 M HN 0.136 nan 8.290 nan 0.000 0.514 107 G N 2.521 111.298 108.800 -0.039 0.000 2.731 107 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G C 0.006 174.883 174.900 -0.039 0.000 1.395 107 G CA 0.133 45.206 45.100 -0.044 0.000 0.870 107 G HN 0.740 nan 8.290 nan 0.000 0.591 108 E N -0.075 120.104 120.200 -0.035 0.000 2.110 108 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 108 E C 2.192 178.784 176.600 -0.014 0.000 0.988 108 E CA 2.083 58.466 56.400 -0.030 0.000 0.804 108 E CB -0.316 29.365 29.700 -0.032 0.000 0.745 108 E HN 0.593 nan 8.360 nan 0.000 0.458 109 T N 0.430 114.980 114.554 -0.007 0.000 2.674 109 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 109 T C 1.825 176.548 174.700 0.038 0.000 1.039 109 T CA 1.447 63.553 62.100 0.011 0.000 1.150 109 T CB -0.807 68.064 68.868 0.006 0.000 0.864 109 T HN 0.472 nan 8.240 nan 0.000 0.427 110 G N 1.231 110.055 108.800 0.039 0.000 2.476 110 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 110 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 110 G C 1.720 176.704 174.900 0.139 0.000 1.164 110 G CA 1.142 46.297 45.100 0.092 0.000 0.768 110 G HN 0.440 nan 8.290 nan 0.000 0.560 111 V N 1.665 121.569 119.914 -0.017 0.000 2.295 111 V HA -0.119 4.000 4.120 -0.001 0.000 0.246 111 V C 3.336 179.458 176.094 0.047 0.000 1.049 111 V CA 1.913 64.135 62.300 -0.131 0.000 1.024 111 V CB -1.021 30.677 31.823 -0.208 0.000 0.648 111 V HN 0.480 nan 8.190 nan 0.000 0.447 112 A N 0.668 123.516 122.820 0.047 0.000 2.084 112 A HA -0.134 4.186 4.320 -0.001 0.000 0.221 112 A C 2.244 179.888 177.584 0.099 0.000 1.161 112 A CA 1.812 53.883 52.037 0.057 0.000 0.653 112 A CB -0.977 18.041 19.000 0.030 0.000 0.802 112 A HN 0.586 nan 8.150 nan 0.000 0.457 113 G N -2.250 106.643 108.800 0.156 0.000 2.744 113 G HA2 0.144 4.104 3.960 -0.001 0.000 0.211 113 G HA3 0.144 4.104 3.960 -0.001 0.000 0.211 113 G C 0.326 175.315 174.900 0.149 0.000 1.143 113 G CA -0.047 45.135 45.100 0.137 0.000 0.788 113 G HN 0.363 nan 8.290 nan 0.000 0.534 114 F N 2.047 121.980 119.950 -0.029 0.000 2.733 114 F HA 0.255 4.780 4.527 -0.002 0.000 0.344 114 F C 1.977 177.759 175.800 -0.030 0.000 1.179 114 F CA -0.543 57.440 58.000 -0.029 0.000 1.316 114 F CB -0.395 38.573 39.000 -0.053 0.000 1.577 114 F HN -0.081 nan 8.300 nan 0.000 0.591 115 T N -0.150 114.455 114.554 0.085 0.000 2.620 115 T HA -0.275 4.074 4.350 -0.001 0.000 0.267 115 T C 2.075 176.792 174.700 0.028 0.000 1.044 115 T CA 1.986 64.112 62.100 0.044 0.000 1.161 115 T CB -0.084 68.791 68.868 0.012 0.000 0.862 115 T HN 0.356 nan 8.240 nan 0.000 0.438 116 N N 0.981 119.689 118.700 0.013 0.000 2.084 116 N HA -0.050 4.689 4.740 -0.001 0.000 0.190 116 N C 2.203 177.719 175.510 0.011 0.000 1.030 116 N CA 1.318 54.368 53.050 0.001 0.000 0.849 116 N CB -0.616 37.862 38.487 -0.014 0.000 1.012 116 N HN 0.313 nan 8.380 nan 0.000 0.423 117 S N 1.272 117.003 115.700 0.050 0.000 2.383 117 S HA 0.065 4.534 4.470 -0.001 0.000 0.227 117 S C 2.158 176.750 174.600 -0.015 0.000 1.026 117 S CA 0.458 58.683 58.200 0.041 0.000 0.981 117 S CB -0.188 63.089 63.200 0.128 0.000 0.818 117 S HN 0.241 nan 8.310 nan 0.000 0.472 118 L N 0.778 122.009 121.223 0.013 0.000 2.046 118 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 118 L C 2.790 179.644 176.870 -0.027 0.000 1.077 118 L CA 1.212 56.043 54.840 -0.014 0.000 0.747 118 L CB -0.397 41.675 42.059 0.021 0.000 0.896 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 R N -0.286 120.201 120.500 -0.021 0.000 2.073 119 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 119 R C 2.386 178.646 176.300 -0.067 0.000 1.134 119 R CA 1.557 57.636 56.100 -0.036 0.000 0.952 119 R CB -0.173 30.107 30.300 -0.032 0.000 0.850 119 R HN 0.284 nan 8.270 nan 0.000 0.433 120 M N 0.126 119.683 119.600 -0.071 0.000 2.159 120 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 120 M C 2.114 178.317 176.300 -0.162 0.000 1.063 120 M CA 1.561 56.796 55.300 -0.109 0.000 1.110 120 M CB -0.212 32.341 32.600 -0.079 0.000 1.374 120 M HN 0.148 nan 8.290 nan 0.000 0.411 121 L N -0.429 120.723 121.223 -0.118 0.000 2.046 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 121 L C 2.698 179.498 176.870 -0.118 0.000 1.077 121 L CA 1.353 56.145 54.840 -0.079 0.000 0.747 121 L CB -0.715 41.305 42.059 -0.066 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.432 122 Q N -0.044 119.706 119.800 -0.082 0.000 2.124 122 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 122 Q C 2.035 177.954 176.000 -0.135 0.000 0.977 122 Q CA 1.554 57.318 55.803 -0.065 0.000 0.850 122 Q CB 0.065 28.784 28.738 -0.032 0.000 0.901 122 Q HN 0.569 nan 8.270 nan 0.000 0.429 123 Q N -0.236 119.451 119.800 -0.188 0.000 2.444 123 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 123 Q C -0.373 175.394 176.000 -0.389 0.000 0.948 123 Q CA 0.256 55.926 55.803 -0.223 0.000 0.946 123 Q CB 0.394 29.022 28.738 -0.183 0.000 1.027 123 Q HN 0.182 nan 8.270 nan 0.000 0.513 124 K N 0.073 120.073 120.400 -0.667 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.839 174.941 176.600 -1.366 0.000 1.164 124 K CA 0.511 55.931 56.287 -1.444 0.000 0.816 124 K CB -1.483 30.467 32.500 -0.916 0.000 1.256 124 K HN 0.241 nan 8.250 nan 0.000 0.497 125 R N 0.362 120.385 120.500 -0.794 0.000 2.825 125 R HA 0.125 4.465 4.340 -0.001 0.000 0.261 125 R C 0.714 176.868 176.300 -0.243 0.000 1.341 125 R CA -0.400 55.436 56.100 -0.441 0.000 1.353 125 R CB -0.187 29.971 30.300 -0.237 0.000 1.191 125 R HN 0.271 nan 8.270 nan 0.000 0.590 126 W N 0.922 122.219 121.300 -0.004 0.000 2.333 126 W HA -0.175 4.486 4.660 0.000 0.000 0.316 126 W C 1.162 177.692 176.519 0.018 0.000 1.215 126 W CA 0.591 57.943 57.345 0.011 0.000 1.278 126 W CB -0.102 29.377 29.460 0.031 0.000 1.154 126 W HN 0.397 nan 8.180 nan 0.000 0.486 127 D N 0.282 120.813 120.400 0.219 0.000 2.117 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.780 178.129 176.300 0.082 0.000 0.987 127 D CA 1.677 55.757 54.000 0.133 0.000 0.829 127 D CB -0.335 40.521 40.800 0.093 0.000 0.961 127 D HN 0.174 nan 8.370 nan 0.000 0.460 128 E N 0.340 120.565 120.200 0.043 0.000 2.072 128 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 128 E C 2.014 178.629 176.600 0.026 0.000 0.985 128 E CA 1.116 57.525 56.400 0.015 0.000 0.801 128 E CB -0.227 29.461 29.700 -0.021 0.000 0.750 128 E HN 0.244 nan 8.360 nan 0.000 0.452 129 A N 1.134 123.976 122.820 0.037 0.000 1.933 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 129 A C 2.368 179.999 177.584 0.079 0.000 1.175 129 A CA 1.674 53.732 52.037 0.036 0.000 0.628 129 A CB -0.795 18.219 19.000 0.024 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.646 122.246 122.820 0.121 0.000 1.902 130 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 130 A C 2.228 179.859 177.584 0.079 0.000 1.181 130 A CA 1.795 53.918 52.037 0.144 0.000 0.623 130 A CB -0.850 18.241 19.000 0.151 0.000 0.818 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 V N 0.969 120.909 119.914 0.044 0.000 2.358 131 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 131 V C 2.474 178.566 176.094 -0.005 0.000 1.047 131 V CA 2.038 64.337 62.300 -0.003 0.000 1.035 131 V CB -0.833 30.989 31.823 -0.001 0.000 0.658 131 V HN 0.748 nan 8.190 nan 0.000 0.452 132 N N 0.211 118.927 118.700 0.028 0.000 2.188 132 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 132 N C 1.855 177.420 175.510 0.092 0.000 1.018 132 N CA 1.273 54.343 53.050 0.035 0.000 0.858 132 N CB -0.033 38.473 38.487 0.033 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.781 122.103 121.223 0.165 0.000 2.191 133 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 133 L C 2.457 179.528 176.870 0.335 0.000 1.103 133 L CA 0.919 55.975 54.840 0.360 0.000 0.769 133 L CB -0.297 42.042 42.059 0.466 0.000 0.908 133 L HN 0.161 nan 8.230 nan 0.000 0.438 134 A N -0.426 122.407 122.820 0.023 0.000 2.119 134 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 134 A C 1.339 178.764 177.584 -0.265 0.000 1.153 134 A CA 0.740 52.519 52.037 -0.431 0.000 0.692 134 A CB -0.236 18.296 19.000 -0.780 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.739 122.106 120.400 -0.056 0.000 2.518 135 K HA 0.244 4.563 4.320 -0.001 0.000 0.244 135 K C -0.657 175.969 176.600 0.044 0.000 1.232 135 K CA 0.166 56.443 56.287 -0.016 0.000 1.189 135 K CB -0.078 32.405 32.500 -0.027 0.000 1.737 135 K HN 0.496 nan 8.250 nan 0.000 0.333 136 S N -1.203 114.585 115.700 0.146 0.000 2.570 136 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 136 S C 0.551 175.309 174.600 0.264 0.000 1.149 136 S CA -1.167 57.147 58.200 0.191 0.000 0.837 136 S CB 2.076 65.519 63.200 0.405 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.099 120.532 120.500 0.218 0.000 2.105 137 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 137 R C 1.838 178.317 176.300 0.299 0.000 1.135 137 R CA 2.033 58.261 56.100 0.213 0.000 0.967 137 R CB -0.477 29.928 30.300 0.175 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.442 138 W N 0.734 122.166 121.300 0.220 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.882 178.531 176.519 0.217 0.000 1.241 138 W CA 2.048 59.540 57.345 0.244 0.000 1.264 138 W CB -1.022 28.664 29.460 0.376 0.000 1.154 138 W HN 0.216 nan 8.180 nan 0.000 0.483 139 Y N 1.542 121.832 120.300 -0.017 0.000 2.145 139 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 139 Y C 2.197 177.998 175.900 -0.166 0.000 1.145 139 Y CA 2.757 60.669 58.100 -0.313 0.000 1.148 139 Y CB -1.002 37.409 38.460 -0.082 0.000 0.981 139 Y HN 0.040 nan 8.280 nan 0.000 0.507 140 N N -0.597 118.148 118.700 0.075 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.183 140 N C 1.690 177.152 175.510 -0.080 0.000 1.016 140 N CA 1.283 54.332 53.050 -0.001 0.000 0.866 140 N CB -0.078 38.469 38.487 0.101 0.000 0.980 140 N HN 0.347 nan 8.380 nan 0.000 0.430 141 Q N -0.367 119.408 119.800 -0.042 0.000 2.062 141 Q HA 0.031 4.371 4.340 -0.001 0.000 0.196 141 Q C 0.680 176.617 176.000 -0.105 0.000 0.967 141 Q CA 1.212 56.991 55.803 -0.039 0.000 0.832 141 Q CB -0.222 28.539 28.738 0.037 0.000 0.899 141 Q HN 0.454 nan 8.270 nan 0.000 0.442 142 T N -1.827 112.615 114.554 -0.187 0.000 3.514 142 T HA 0.281 4.631 4.350 -0.001 0.000 0.259 142 T C -2.216 172.236 174.700 -0.414 0.000 1.466 142 T CA -1.573 60.393 62.100 -0.223 0.000 1.562 142 T CB 1.148 69.951 68.868 -0.109 0.000 0.924 142 T HN -0.077 nan 8.240 nan 0.000 0.678 143 P HA -0.165 nan 4.420 nan 0.000 0.215 143 P C 1.116 178.126 177.300 -0.484 0.000 1.157 143 P CA 1.352 64.030 63.100 -0.703 0.000 0.874 143 P CB 0.093 31.404 31.700 -0.648 0.000 0.790 144 N N -0.602 117.920 118.700 -0.297 0.000 2.142 144 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 144 N C 2.163 177.561 175.510 -0.188 0.000 1.023 144 N CA 0.648 53.574 53.050 -0.207 0.000 0.852 144 N CB -0.373 38.028 38.487 -0.143 0.000 0.998 144 N HN 0.085 nan 8.380 nan 0.000 0.424 145 R N 1.088 121.486 120.500 -0.169 0.000 2.075 145 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 145 R C 2.140 178.363 176.300 -0.129 0.000 1.126 145 R CA 1.296 57.341 56.100 -0.092 0.000 0.963 145 R CB -0.203 30.096 30.300 -0.002 0.000 0.858 145 R HN 0.178 nan 8.270 nan 0.000 0.435 146 A N 1.381 123.968 122.820 -0.389 0.000 1.908 146 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 146 A C 1.981 179.454 177.584 -0.186 0.000 1.181 146 A CA 1.716 53.356 52.037 -0.662 0.000 0.627 146 A CB -0.365 17.759 19.000 -1.460 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.445 147 K N -0.644 119.680 120.400 -0.127 0.000 2.097 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 147 K C 2.310 178.907 176.600 -0.004 0.000 1.049 147 K CA 1.459 57.752 56.287 0.011 0.000 0.933 147 K CB -0.196 32.288 32.500 -0.027 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.470 120.919 120.500 -0.085 0.000 2.073 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 148 R C 2.351 178.667 176.300 0.027 0.000 1.134 148 R CA 1.460 57.456 56.100 -0.172 0.000 0.952 148 R CB -0.534 29.468 30.300 -0.497 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.468 121.476 119.914 0.157 0.000 2.295 149 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 149 V C 2.317 178.512 176.094 0.168 0.000 1.049 149 V CA 1.739 64.158 62.300 0.198 0.000 1.024 149 V CB -0.450 31.608 31.823 0.391 0.000 0.648 149 V HN 0.279 nan 8.190 nan 0.000 0.447 150 I N 0.086 120.852 120.570 0.326 0.000 2.163 150 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 150 I C 2.569 178.837 176.117 0.251 0.000 1.085 150 I CA 1.971 63.510 61.300 0.398 0.000 1.347 150 I CB -0.636 37.566 38.000 0.336 0.000 1.044 150 I HN 0.311 nan 8.210 nan 0.000 0.408 151 T N -0.090 114.546 114.554 0.137 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.871 176.592 174.700 0.035 0.000 1.054 151 T CA 1.852 63.998 62.100 0.076 0.000 1.135 151 T CB -0.258 68.629 68.868 0.031 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.540 116.104 114.554 0.017 0.000 2.746 152 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 152 T C 1.497 176.095 174.700 -0.170 0.000 1.039 152 T CA 1.033 63.078 62.100 -0.093 0.000 1.142 152 T CB -0.406 68.406 68.868 -0.094 0.000 0.866 152 T HN 0.285 nan 8.240 nan 0.000 0.444 153 F N 1.095 121.013 119.950 -0.053 0.000 2.206 153 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 153 F C 2.530 178.198 175.800 -0.220 0.000 1.090 153 F CA 0.425 58.348 58.000 -0.128 0.000 1.323 153 F CB -0.379 38.655 39.000 0.055 0.000 1.028 153 F HN -0.029 nan 8.300 nan 0.000 0.492 154 R N -0.068 120.514 120.500 0.136 0.000 2.066 154 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 154 R C 2.132 178.373 176.300 -0.100 0.000 1.131 154 R CA 2.066 58.215 56.100 0.082 0.000 0.955 154 R CB -0.397 29.978 30.300 0.125 0.000 0.851 154 R HN 0.393 nan 8.270 nan 0.000 0.432 155 T N -4.274 110.202 114.554 -0.130 0.000 3.037 155 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 155 T C 1.318 175.853 174.700 -0.274 0.000 1.073 155 T CA 0.560 62.564 62.100 -0.160 0.000 1.091 155 T CB 0.616 69.426 68.868 -0.098 0.000 0.935 155 T HN 0.398 nan 8.240 nan 0.000 0.488 156 G N 1.817 110.394 108.800 -0.372 0.000 2.168 156 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.257 156 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.257 156 G C 0.268 174.912 174.900 -0.426 0.000 0.997 156 G CA 0.863 45.694 45.100 -0.449 0.000 0.708 156 G HN 1.212 nan 8.290 nan 0.000 0.520 157 T N -4.587 109.758 114.554 -0.349 0.000 2.883 157 T HA 0.602 4.951 4.350 -0.001 0.000 0.284 157 T C 0.419 174.946 174.700 -0.288 0.000 1.041 157 T CA -0.453 61.440 62.100 -0.345 0.000 1.007 157 T CB 1.330 70.120 68.868 -0.131 0.000 1.220 157 T HN 0.307 nan 8.240 nan 0.000 0.552 158 W N 0.111 121.415 121.300 0.006 0.000 3.223 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.389 158 W C 0.790 177.372 176.519 0.105 0.000 1.118 158 W CA -0.678 56.708 57.345 0.068 0.000 1.902 158 W CB 0.139 29.619 29.460 0.033 0.000 1.094 158 W HN 0.698 nan 8.180 nan 0.000 0.666 159 D N 1.051 121.587 120.400 0.226 0.000 2.190 159 D HA -0.228 4.411 4.640 -0.001 0.000 0.200 159 D C 2.195 178.562 176.300 0.112 0.000 0.992 159 D CA 1.694 55.780 54.000 0.143 0.000 0.854 159 D CB -0.540 40.299 40.800 0.065 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.590 122.286 122.820 0.092 0.000 2.121 160 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 160 A C 1.173 178.623 177.584 -0.224 0.000 1.154 160 A CA 0.789 52.770 52.037 -0.092 0.000 0.679 160 A CB -0.473 18.408 19.000 -0.198 0.000 0.795 160 A HN 0.289 nan 8.150 nan 0.000 0.458 161 Y N -1.442 118.905 120.300 0.078 0.000 2.481 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.247 161 Y C 1.881 177.795 175.900 0.024 0.000 1.151 161 Y CA -0.045 58.081 58.100 0.043 0.000 1.238 161 Y CB 0.436 38.918 38.460 0.038 0.000 1.179 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N 0.074 120.574 120.400 0.167 0.000 2.243 162 K HA -0.057 4.263 4.320 -0.001 0.000 0.201 162 K C 1.235 177.869 176.600 0.057 0.000 1.051 162 K CA 0.669 57.021 56.287 0.107 0.000 0.970 162 K CB 0.149 32.716 32.500 0.112 0.000 0.755 162 K HN 0.265 nan 8.250 nan 0.000 0.465 163 N N 0.947 119.669 118.700 0.037 0.000 2.013 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.195 163 N C 0.652 176.170 175.510 0.014 0.000 1.051 163 N CA 0.856 53.913 53.050 0.012 0.000 0.851 163 N CB -0.646 37.834 38.487 -0.012 0.000 1.044 163 N HN -0.063 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.233 121.223 0.016 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.087 42.059 0.048 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502