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 241l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGAG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.763 176.300 -0.895 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.888 0.000 0.988 1 M CB 0.000 31.673 32.600 -1.546 0.000 1.302 2 N N 2.447 120.721 118.700 -0.710 0.000 2.853 2 N HA 0.509 5.248 4.740 -0.001 0.000 0.258 2 N C -0.059 175.273 175.510 -0.296 0.000 1.444 2 N CA -0.792 52.047 53.050 -0.352 0.000 0.837 2 N CB 0.369 38.801 38.487 -0.091 0.000 1.489 2 N HN 0.586 nan 8.380 nan 0.000 0.529 3 I N -0.310 120.187 120.570 -0.122 0.000 2.248 3 I HA -0.045 4.124 4.170 -0.001 0.000 0.248 3 I C 1.097 177.013 176.117 -0.334 0.000 1.107 3 I CA 1.456 62.623 61.300 -0.222 0.000 1.373 3 I CB -0.564 37.273 38.000 -0.271 0.000 1.055 3 I HN 0.614 nan 8.210 nan 0.000 0.418 4 F N 0.863 120.700 119.950 -0.189 0.000 2.146 4 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 4 F C 2.490 178.282 175.800 -0.013 0.000 1.096 4 F CA 1.675 59.577 58.000 -0.164 0.000 1.275 4 F CB -0.694 38.169 39.000 -0.229 0.000 1.008 4 F HN 0.105 nan 8.300 nan 0.000 0.480 5 E N -0.142 120.095 120.200 0.061 0.000 2.150 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 5 E C 2.187 178.724 176.600 -0.105 0.000 0.985 5 E CA 1.178 57.561 56.400 -0.029 0.000 0.814 5 E CB -0.254 29.359 29.700 -0.145 0.000 0.752 5 E HN 0.428 nan 8.360 nan 0.000 0.466 6 M N 0.656 120.109 119.600 -0.246 0.000 2.077 6 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 6 M C 2.063 178.273 176.300 -0.149 0.000 1.070 6 M CA 1.519 56.597 55.300 -0.370 0.000 1.125 6 M CB 0.021 32.329 32.600 -0.487 0.000 1.339 6 M HN 0.122 nan 8.290 nan 0.000 0.409 7 L N -0.203 120.956 121.223 -0.106 0.000 2.201 7 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 7 L C 2.591 179.444 176.870 -0.028 0.000 1.105 7 L CA 0.921 55.709 54.840 -0.086 0.000 0.775 7 L CB -0.571 41.349 42.059 -0.230 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 R N 0.779 121.316 120.500 0.061 0.000 2.115 8 R HA -0.124 4.216 4.340 -0.001 0.000 0.230 8 R C 2.020 178.318 176.300 -0.004 0.000 1.111 8 R CA 1.493 57.586 56.100 -0.011 0.000 0.976 8 R CB -0.376 29.977 30.300 0.089 0.000 0.870 8 R HN 0.256 nan 8.270 nan 0.000 0.445 9 I N 0.395 120.992 120.570 0.045 0.000 2.252 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 9 I C 1.409 177.581 176.117 0.092 0.000 1.102 9 I CA 1.413 62.764 61.300 0.085 0.000 1.385 9 I CB -0.204 37.907 38.000 0.185 0.000 1.064 9 I HN 0.181 nan 8.210 nan 0.000 0.414 10 D N 0.328 120.803 120.400 0.124 0.000 2.149 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 10 D C 2.052 178.399 176.300 0.078 0.000 0.972 10 D CA 1.095 55.170 54.000 0.125 0.000 0.835 10 D CB 0.007 40.911 40.800 0.175 0.000 0.966 10 D HN 0.352 nan 8.370 nan 0.000 0.476 11 E N -0.158 120.063 120.200 0.035 0.000 2.340 11 E HA 0.246 4.596 4.350 -0.001 0.000 0.198 11 E C 1.367 177.958 176.600 -0.015 0.000 0.961 11 E CA 0.500 56.929 56.400 0.048 0.000 0.905 11 E CB 1.039 30.776 29.700 0.062 0.000 0.884 11 E HN 0.178 nan 8.360 nan 0.000 0.491 12 G N 1.599 110.360 108.800 -0.065 0.000 2.693 12 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.226 12 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.226 12 G C -0.657 174.164 174.900 -0.131 0.000 1.354 12 G CA -0.130 44.913 45.100 -0.095 0.000 0.873 12 G HN 0.199 nan 8.290 nan 0.000 0.562 13 L N 0.040 121.192 121.223 -0.119 0.000 2.440 13 L HA 0.524 4.863 4.340 -0.001 0.000 0.261 13 L C 0.365 177.197 176.870 -0.064 0.000 1.382 13 L CA -0.448 54.337 54.840 -0.092 0.000 0.871 13 L CB 0.658 42.663 42.059 -0.089 0.000 1.052 13 L HN 0.667 nan 8.230 nan 0.000 0.509 14 R N 2.745 123.200 120.500 -0.075 0.000 2.308 14 R HA 0.410 4.749 4.340 -0.001 0.000 0.305 14 R C 0.568 176.912 176.300 0.074 0.000 1.053 14 R CA -0.420 55.643 56.100 -0.060 0.000 0.957 14 R CB 1.201 31.337 30.300 -0.274 0.000 1.022 14 R HN 0.575 nan 8.270 nan 0.000 0.461 15 L N 1.751 123.007 121.223 0.054 0.000 2.607 15 L HA 0.147 4.487 4.340 -0.001 0.000 0.228 15 L C 0.438 177.360 176.870 0.086 0.000 1.123 15 L CA 0.281 55.161 54.840 0.067 0.000 0.890 15 L CB -0.139 41.942 42.059 0.037 0.000 1.103 15 L HN 0.396 nan 8.230 nan 0.000 0.468 16 K N 0.742 121.213 120.400 0.119 0.000 2.318 16 K HA 0.439 4.759 4.320 -0.001 0.000 0.249 16 K C -0.352 176.376 176.600 0.213 0.000 0.942 16 K CA -0.580 55.782 56.287 0.125 0.000 0.808 16 K CB 1.410 33.967 32.500 0.095 0.000 1.189 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 5.133 125.795 120.570 0.154 0.000 2.826 17 I HA -0.030 4.140 4.170 -0.001 0.000 0.295 17 I C -0.200 176.077 176.117 0.267 0.000 1.213 17 I CA 0.592 61.985 61.300 0.156 0.000 1.436 17 I CB -0.203 37.829 38.000 0.053 0.000 1.348 17 I HN 0.651 nan 8.210 nan 0.000 0.570 18 Y N 4.447 124.848 120.300 0.169 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 18 Y C -1.113 174.879 175.900 0.154 0.000 1.154 18 Y CA -1.622 56.566 58.100 0.146 0.000 1.070 18 Y CB 0.895 39.405 38.460 0.084 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.042 122.534 120.400 0.154 0.000 2.159 19 K HA 0.227 4.547 4.320 -0.001 0.000 0.266 19 K C -0.888 175.747 176.600 0.058 0.000 0.975 19 K CA -0.836 55.421 56.287 -0.049 0.000 0.865 19 K CB 1.140 33.567 32.500 -0.121 0.000 1.087 19 K HN 0.847 nan 8.250 nan 0.000 0.446 20 D N 0.541 120.921 120.400 -0.034 0.000 2.398 20 D HA -0.069 4.571 4.640 -0.001 0.000 0.264 20 D C 1.170 177.484 176.300 0.023 0.000 1.263 20 D CA -0.188 53.861 54.000 0.082 0.000 1.037 20 D CB -0.055 40.794 40.800 0.082 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -2.896 111.685 114.554 0.045 0.000 2.849 21 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 21 T C 1.002 175.653 174.700 -0.082 0.000 1.066 21 T CA 1.011 63.111 62.100 0.000 0.000 1.130 21 T CB -0.288 68.600 68.868 0.033 0.000 0.864 21 T HN 0.452 nan 8.240 nan 0.000 0.481 22 E N 0.947 121.047 120.200 -0.166 0.000 2.479 22 E HA 0.272 4.621 4.350 -0.001 0.000 0.193 22 E C 1.552 177.767 176.600 -0.641 0.000 1.049 22 E CA 0.476 56.645 56.400 -0.384 0.000 0.870 22 E CB 0.114 29.533 29.700 -0.469 0.000 0.944 22 E HN 0.734 nan 8.360 nan 0.000 0.492 23 G N 1.307 109.845 108.800 -0.437 0.000 2.132 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.234 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.234 23 G C -0.335 174.287 174.900 -0.463 0.000 0.989 23 G CA -0.068 44.785 45.100 -0.411 0.000 0.676 23 G HN 0.152 nan 8.290 nan 0.000 0.522 24 Y N -0.465 119.722 120.300 -0.188 0.000 2.352 24 Y HA 0.644 5.193 4.550 -0.001 0.000 0.326 24 Y C 0.715 176.460 175.900 -0.257 0.000 1.166 24 Y CA -2.019 55.947 58.100 -0.223 0.000 1.182 24 Y CB 0.537 38.930 38.460 -0.112 0.000 1.216 24 Y HN 0.153 nan 8.280 nan 0.000 0.474 25 Y N 1.409 121.758 120.300 0.082 0.000 2.632 25 Y HA 0.269 4.819 4.550 -0.001 0.000 0.329 25 Y C 0.654 176.475 175.900 -0.130 0.000 1.174 25 Y CA 0.210 58.281 58.100 -0.049 0.000 1.469 25 Y CB 0.182 38.632 38.460 -0.017 0.000 1.242 25 Y HN 0.532 nan 8.280 nan 0.000 0.540 26 T N 4.217 118.682 114.554 -0.148 0.000 2.841 26 T HA 0.709 5.058 4.350 -0.001 0.000 0.296 26 T C -1.338 173.137 174.700 -0.375 0.000 1.166 26 T CA -0.716 61.193 62.100 -0.318 0.000 1.007 26 T CB 2.127 70.633 68.868 -0.604 0.000 1.253 26 T HN 0.484 nan 8.240 nan 0.000 0.511 27 I N -0.473 120.048 120.570 -0.081 0.000 3.093 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.308 27 I C 0.492 176.795 176.117 0.311 0.000 1.303 27 I CA 0.416 61.816 61.300 0.167 0.000 0.975 27 I CB 1.639 39.720 38.000 0.135 0.000 1.286 27 I HN 0.959 nan 8.210 nan 0.000 0.459 28 G N 3.410 112.401 108.800 0.320 0.000 2.550 28 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.277 28 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.277 28 G C 0.120 175.126 174.900 0.177 0.000 1.190 28 G CA 0.117 45.332 45.100 0.192 0.000 0.971 28 G HN 1.622 nan 8.290 nan 0.000 0.559 29 A N 0.547 123.399 122.820 0.054 0.000 3.078 29 A HA 0.677 4.996 4.320 -0.001 0.000 0.279 29 A C 1.791 179.510 177.584 0.224 0.000 1.594 29 A CA 1.407 53.403 52.037 -0.070 0.000 1.301 29 A CB -1.066 17.481 19.000 -0.756 0.000 1.162 29 A HN 2.844 nan 8.150 nan 0.000 0.585 30 G N 0.517 109.507 108.800 0.317 0.000 2.160 30 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.251 30 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.251 30 G C 0.102 175.108 174.900 0.177 0.000 1.008 30 G CA 0.652 45.942 45.100 0.317 0.000 0.724 30 G HN 1.226 nan 8.290 nan 0.000 0.514 31 H N -0.197 118.935 119.070 0.104 0.000 3.004 31 H HA 0.494 5.050 4.556 -0.001 0.000 0.267 31 H C 0.821 176.134 175.328 -0.024 0.000 1.165 31 H CA -0.658 55.403 56.048 0.022 0.000 1.450 31 H CB 0.227 30.027 29.762 0.063 0.000 1.488 31 H HN 0.405 nan 8.280 nan 0.000 0.478 32 L N 5.498 126.498 121.223 -0.370 0.000 2.499 32 L HA 0.025 4.364 4.340 -0.001 0.000 0.273 32 L C -0.079 176.653 176.870 -0.230 0.000 1.195 32 L CA 0.487 55.183 54.840 -0.239 0.000 0.882 32 L CB 0.314 42.244 42.059 -0.215 0.000 1.133 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 3.066 124.253 121.223 -0.059 0.000 2.200 33 L HA 0.248 4.587 4.340 -0.001 0.000 0.200 33 L C 0.800 177.662 176.870 -0.014 0.000 1.072 33 L CA 0.754 55.601 54.840 0.012 0.000 0.787 33 L CB -0.023 42.077 42.059 0.068 0.000 0.957 33 L HN 0.805 nan 8.230 nan 0.000 0.459 34 T N -1.867 112.685 114.554 -0.004 0.000 2.893 34 T HA 0.190 4.539 4.350 -0.001 0.000 0.337 34 T C -0.430 174.229 174.700 -0.068 0.000 1.587 34 T CA -0.630 61.452 62.100 -0.029 0.000 1.066 34 T CB 1.565 70.451 68.868 0.030 0.000 1.414 34 T HN -0.025 nan 8.240 nan 0.000 0.488 35 K N 1.082 121.368 120.400 -0.190 0.000 2.393 35 K HA 0.204 4.523 4.320 -0.001 0.000 0.193 35 K C 0.903 177.488 176.600 -0.023 0.000 1.026 35 K CA -0.036 56.037 56.287 -0.357 0.000 1.064 35 K CB 0.360 32.503 32.500 -0.595 0.000 0.833 35 K HN 0.507 nan 8.250 nan 0.000 0.521 36 S N 1.473 117.198 115.700 0.041 0.000 2.580 36 S HA 0.148 4.617 4.470 -0.001 0.000 0.274 36 S C -1.846 172.870 174.600 0.193 0.000 1.329 36 S CA -1.354 56.904 58.200 0.096 0.000 1.036 36 S CB 0.836 64.076 63.200 0.066 0.000 0.919 36 S HN -0.096 nan 8.310 nan 0.000 0.515 37 P HA 0.089 nan 4.420 nan 0.000 0.237 37 P C 0.123 177.606 177.300 0.306 0.000 1.178 37 P CA 0.282 63.498 63.100 0.194 0.000 0.766 37 P CB -0.064 31.703 31.700 0.110 0.000 0.876 38 S N 0.414 116.251 115.700 0.228 0.000 2.439 38 S HA 0.173 4.642 4.470 -0.001 0.000 0.282 38 S C 1.061 175.662 174.600 0.000 0.000 1.170 38 S CA -0.689 57.589 58.200 0.130 0.000 1.054 38 S CB 0.013 63.247 63.200 0.057 0.000 0.956 38 S HN -0.134 nan 8.310 nan 0.000 0.490 39 L N 6.213 127.354 121.223 -0.137 0.000 2.131 39 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 39 L C 1.865 178.562 176.870 -0.289 0.000 1.092 39 L CA 1.798 56.341 54.840 -0.495 0.000 0.759 39 L CB -0.681 41.191 42.059 -0.312 0.000 0.903 39 L HN 0.698 nan 8.230 nan 0.000 0.435 40 N N 0.061 118.680 118.700 -0.136 0.000 2.171 40 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 40 N C 1.836 177.298 175.510 -0.080 0.000 1.021 40 N CA 1.414 54.410 53.050 -0.090 0.000 0.854 40 N CB -0.292 38.167 38.487 -0.047 0.000 0.994 40 N HN 0.497 nan 8.380 nan 0.000 0.426 41 A N 1.412 124.195 122.820 -0.061 0.000 1.933 41 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 41 A C 2.421 179.972 177.584 -0.055 0.000 1.175 41 A CA 1.862 53.877 52.037 -0.036 0.000 0.628 41 A CB -0.684 18.316 19.000 0.000 0.000 0.814 41 A HN 0.332 nan 8.150 nan 0.000 0.444 42 A N -0.158 122.589 122.820 -0.123 0.000 1.877 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 42 A C 2.115 179.635 177.584 -0.107 0.000 1.186 42 A CA 1.699 53.654 52.037 -0.136 0.000 0.620 42 A CB -0.418 18.362 19.000 -0.366 0.000 0.822 42 A HN 0.512 nan 8.150 nan 0.000 0.443 43 K N -0.347 119.973 120.400 -0.134 0.000 2.097 43 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 43 K C 2.397 178.969 176.600 -0.047 0.000 1.049 43 K CA 1.299 57.536 56.287 -0.084 0.000 0.933 43 K CB -0.236 32.213 32.500 -0.085 0.000 0.717 43 K HN 0.462 nan 8.250 nan 0.000 0.442 44 S N 1.104 116.778 115.700 -0.043 0.000 2.356 44 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 44 S C 1.820 176.413 174.600 -0.013 0.000 1.032 44 S CA 1.145 59.331 58.200 -0.024 0.000 1.005 44 S CB -0.009 63.178 63.200 -0.021 0.000 0.867 44 S HN 0.196 nan 8.310 nan 0.000 0.449 45 E N 0.793 120.988 120.200 -0.009 0.000 2.106 45 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 45 E C 2.057 178.669 176.600 0.020 0.000 0.984 45 E CA 0.730 57.136 56.400 0.010 0.000 0.806 45 E CB -0.528 29.183 29.700 0.018 0.000 0.750 45 E HN 0.472 nan 8.360 nan 0.000 0.458 46 L N 1.786 123.014 121.223 0.009 0.000 2.056 46 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 46 L C 1.481 178.351 176.870 -0.001 0.000 1.078 46 L CA 1.871 56.717 54.840 0.011 0.000 0.749 46 L CB -0.429 41.630 42.059 0.002 0.000 0.901 46 L HN -0.109 nan 8.230 nan 0.000 0.433 47 D N -0.247 120.149 120.400 -0.006 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.001 0.000 0.199 47 D C 2.093 178.390 176.300 -0.004 0.000 0.984 47 D CA 1.467 55.463 54.000 -0.007 0.000 0.834 47 D CB -0.086 40.709 40.800 -0.009 0.000 0.955 47 D HN 0.474 nan 8.370 nan 0.000 0.465 48 K N 0.768 121.168 120.400 -0.000 0.000 2.148 48 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 48 K C 1.903 178.505 176.600 0.004 0.000 1.050 48 K CA 1.156 57.445 56.287 0.003 0.000 0.942 48 K CB 0.038 32.541 32.500 0.006 0.000 0.724 48 K HN 0.006 nan 8.250 nan 0.000 0.446 49 A N 1.008 123.830 122.820 0.004 0.000 1.929 49 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 49 A C 1.943 179.510 177.584 -0.027 0.000 1.176 49 A CA 0.921 52.953 52.037 -0.009 0.000 0.628 49 A CB -0.204 18.782 19.000 -0.023 0.000 0.816 49 A HN 0.313 nan 8.150 nan 0.000 0.444 50 I N -1.506 119.050 120.570 -0.023 0.000 3.035 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.271 50 I C 1.721 177.831 176.117 -0.011 0.000 1.190 50 I CA 1.382 62.670 61.300 -0.021 0.000 1.472 50 I CB -1.246 36.743 38.000 -0.018 0.000 1.116 50 I HN 0.502 nan 8.210 nan 0.000 0.443 51 G N 3.006 111.802 108.800 -0.007 0.000 2.149 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.235 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.235 51 G C 0.331 175.229 174.900 -0.004 0.000 1.018 51 G CA 0.470 45.567 45.100 -0.004 0.000 0.728 51 G HN 0.608 nan 8.290 nan 0.000 0.508 52 R N -2.038 118.460 120.500 -0.005 0.000 2.733 52 R HA 0.525 4.864 4.340 -0.001 0.000 0.272 52 R C -1.229 175.069 176.300 -0.005 0.000 1.029 52 R CA -1.018 55.079 56.100 -0.004 0.000 0.888 52 R CB 0.238 30.537 30.300 -0.003 0.000 1.251 52 R HN -0.006 nan 8.270 nan 0.000 0.464 53 N N 0.813 119.511 118.700 -0.005 0.000 2.402 53 N HA 0.061 4.800 4.740 -0.001 0.000 0.252 53 N C 0.530 176.037 175.510 -0.005 0.000 1.118 53 N CA 0.340 53.387 53.050 -0.006 0.000 0.945 53 N CB 1.462 39.945 38.487 -0.006 0.000 1.147 53 N HN 0.679 nan 8.380 nan 0.000 0.495 54 T N -0.265 114.285 114.554 -0.006 0.000 3.044 54 T HA 0.039 4.388 4.350 -0.001 0.000 0.255 54 T C 0.855 175.552 174.700 -0.004 0.000 1.073 54 T CA 0.055 62.153 62.100 -0.004 0.000 1.125 54 T CB -0.103 68.763 68.868 -0.002 0.000 0.908 54 T HN 0.496 nan 8.240 nan 0.000 0.480 55 N N 0.948 119.642 118.700 -0.009 0.000 2.747 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 55 N C 0.930 176.434 175.510 -0.010 0.000 1.107 55 N CA 1.436 54.479 53.050 -0.011 0.000 0.707 55 N CB -1.606 36.877 38.487 -0.006 0.000 1.054 55 N HN 1.156 nan 8.380 nan 0.000 0.555 56 G N -2.780 106.012 108.800 -0.012 0.000 2.162 56 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 56 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 56 G C -0.091 174.820 174.900 0.018 0.000 0.976 56 G CA 0.486 45.581 45.100 -0.007 0.000 0.655 56 G HN 0.963 nan 8.290 nan 0.000 0.533 57 V N 1.847 121.771 119.914 0.017 0.000 2.638 57 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 57 V C 0.463 176.570 176.094 0.022 0.000 1.052 57 V CA -0.453 61.862 62.300 0.026 0.000 0.885 57 V CB 1.874 33.710 31.823 0.021 0.000 0.999 57 V HN 0.702 nan 8.190 nan 0.000 0.424 58 I N 1.062 121.649 120.570 0.028 0.000 3.108 58 I HA 0.894 5.064 4.170 -0.001 0.000 0.312 58 I C 0.243 176.374 176.117 0.023 0.000 1.095 58 I CA -0.612 60.702 61.300 0.022 0.000 1.000 58 I CB 2.557 40.570 38.000 0.022 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -0.929 113.636 114.554 0.018 0.000 2.862 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.276 59 T C 0.776 175.489 174.700 0.023 0.000 0.974 59 T CA -0.452 61.659 62.100 0.018 0.000 0.966 59 T CB 1.873 70.748 68.868 0.012 0.000 1.072 59 T HN 0.893 nan 8.240 nan 0.000 0.538 60 K N 0.186 120.598 120.400 0.021 0.000 2.032 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 60 K C 1.538 178.158 176.600 0.034 0.000 1.048 60 K CA 2.061 58.364 56.287 0.026 0.000 0.927 60 K CB -0.409 32.103 32.500 0.019 0.000 0.712 60 K HN 0.636 nan 8.250 nan 0.000 0.441 61 D N 0.660 121.075 120.400 0.024 0.000 2.123 61 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 61 D C 1.697 178.016 176.300 0.032 0.000 0.992 61 D CA 1.269 55.284 54.000 0.025 0.000 0.833 61 D CB -0.186 40.622 40.800 0.013 0.000 0.954 61 D HN 0.420 nan 8.370 nan 0.000 0.455 62 E N 0.525 120.741 120.200 0.026 0.000 2.077 62 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 62 E C 2.128 178.748 176.600 0.034 0.000 0.989 62 E CA 0.994 57.407 56.400 0.021 0.000 0.800 62 E CB -0.056 29.650 29.700 0.011 0.000 0.746 62 E HN 0.226 nan 8.360 nan 0.000 0.452 63 A N 1.350 124.199 122.820 0.049 0.000 1.902 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 63 A C 1.911 179.578 177.584 0.137 0.000 1.181 63 A CA 1.510 53.591 52.037 0.073 0.000 0.623 63 A CB -0.398 18.640 19.000 0.064 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.642 119.643 120.200 0.142 0.000 2.150 64 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 64 E C 2.049 178.767 176.600 0.198 0.000 0.985 64 E CA 1.213 57.746 56.400 0.221 0.000 0.814 64 E CB -0.076 29.707 29.700 0.138 0.000 0.752 64 E HN 0.662 nan 8.360 nan 0.000 0.466 65 K N 0.981 121.449 120.400 0.113 0.000 2.025 65 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 65 K C 2.071 178.738 176.600 0.111 0.000 1.049 65 K CA 0.845 57.181 56.287 0.082 0.000 0.933 65 K CB -0.007 32.516 32.500 0.038 0.000 0.714 65 K HN 0.075 nan 8.250 nan 0.000 0.438 66 L N 0.335 121.614 121.223 0.093 0.000 2.079 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.445 179.483 176.870 0.280 0.000 1.081 66 L CA 0.890 55.764 54.840 0.056 0.000 0.752 66 L CB -0.487 41.497 42.059 -0.125 0.000 0.896 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 F N 1.469 121.522 119.950 0.171 0.000 2.084 67 F HA -0.188 4.338 4.527 -0.001 0.000 0.296 67 F C 2.468 178.475 175.800 0.344 0.000 1.111 67 F CA 1.407 59.584 58.000 0.295 0.000 1.224 67 F CB -0.644 38.515 39.000 0.265 0.000 0.991 67 F HN 0.113 nan 8.300 nan 0.000 0.471 68 N N 0.584 119.451 118.700 0.278 0.000 2.104 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 68 N C 1.871 177.489 175.510 0.181 0.000 1.024 68 N CA 1.612 54.777 53.050 0.192 0.000 0.853 68 N CB -0.576 37.959 38.487 0.080 0.000 1.008 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N 0.327 120.228 119.800 0.168 0.000 2.084 69 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.150 177.246 176.000 0.160 0.000 0.978 69 Q CA 1.134 57.017 55.803 0.134 0.000 0.844 69 Q CB -0.007 28.795 28.738 0.107 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.176 120.373 120.400 0.249 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.961 178.432 176.300 0.285 0.000 0.978 70 D CA 0.832 54.980 54.000 0.246 0.000 0.833 70 D CB -0.076 40.901 40.800 0.295 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.087 121.176 119.914 0.291 0.000 2.307 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 71 V C 2.155 178.279 176.094 0.048 0.000 1.045 71 V CA 1.779 64.134 62.300 0.091 0.000 1.024 71 V CB -0.444 31.146 31.823 -0.388 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.478 120.920 120.400 0.070 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 72 D C 2.116 178.434 176.300 0.031 0.000 0.994 72 D CA 1.751 55.782 54.000 0.050 0.000 0.830 72 D CB -0.189 40.651 40.800 0.065 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.241 123.088 122.820 0.045 0.000 1.972 73 A HA 0.062 4.381 4.320 -0.001 0.000 0.219 73 A C 2.331 179.916 177.584 0.002 0.000 1.169 73 A CA 2.145 54.193 52.037 0.018 0.000 0.635 73 A CB -0.889 18.122 19.000 0.019 0.000 0.810 73 A HN 0.325 nan 8.150 nan 0.000 0.446 74 A N -0.486 122.352 122.820 0.030 0.000 1.873 74 A HA 0.016 4.336 4.320 -0.001 0.000 0.215 74 A C 2.207 179.775 177.584 -0.027 0.000 1.186 74 A CA 1.688 53.740 52.037 0.026 0.000 0.616 74 A CB -0.985 18.090 19.000 0.126 0.000 0.823 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N -0.077 119.813 119.914 -0.040 0.000 2.332 75 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 75 V C 2.654 178.657 176.094 -0.152 0.000 1.055 75 V CA 2.430 64.656 62.300 -0.124 0.000 1.038 75 V CB -0.803 30.965 31.823 -0.092 0.000 0.651 75 V HN 0.524 nan 8.190 nan 0.000 0.450 76 R N -0.143 120.307 120.500 -0.084 0.000 2.115 76 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 76 R C 2.430 178.686 176.300 -0.074 0.000 1.100 76 R CA 1.163 57.218 56.100 -0.074 0.000 0.980 76 R CB -0.678 29.598 30.300 -0.039 0.000 0.875 76 R HN 0.603 nan 8.270 nan 0.000 0.445 77 G N 0.862 109.624 108.800 -0.064 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G C 1.396 176.253 174.900 -0.071 0.000 1.158 77 G CA 0.556 45.623 45.100 -0.055 0.000 0.771 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.501 121.007 120.570 -0.107 0.000 2.163 78 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 78 I C 2.672 178.702 176.117 -0.144 0.000 1.085 78 I CA 0.901 62.120 61.300 -0.135 0.000 1.347 78 I CB -0.171 37.679 38.000 -0.250 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N -0.052 121.058 121.223 -0.190 0.000 2.191 79 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 79 L C 2.414 179.242 176.870 -0.070 0.000 1.103 79 L CA 0.908 55.662 54.840 -0.144 0.000 0.769 79 L CB -0.549 41.419 42.059 -0.152 0.000 0.908 79 L HN 0.235 nan 8.230 nan 0.000 0.438 80 R N -0.562 119.902 120.500 -0.060 0.000 2.254 80 R HA 0.098 4.437 4.340 -0.001 0.000 0.195 80 R C 0.649 176.934 176.300 -0.025 0.000 0.957 80 R CA -0.008 56.072 56.100 -0.035 0.000 1.024 80 R CB -0.550 29.732 30.300 -0.031 0.000 0.952 80 R HN 0.269 nan 8.270 nan 0.000 0.484 81 N N 1.330 120.014 118.700 -0.028 0.000 2.430 81 N HA 0.083 4.822 4.740 -0.001 0.000 0.265 81 N C 0.587 176.095 175.510 -0.004 0.000 1.100 81 N CA 0.202 53.243 53.050 -0.014 0.000 0.961 81 N CB 1.663 40.141 38.487 -0.014 0.000 1.075 81 N HN 0.014 nan 8.380 nan 0.000 0.478 82 A N 4.379 127.200 122.820 0.001 0.000 2.019 82 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 82 A C 1.780 179.372 177.584 0.013 0.000 1.164 82 A CA 1.379 53.420 52.037 0.007 0.000 0.644 82 A CB 0.022 19.026 19.000 0.005 0.000 0.805 82 A HN 0.690 nan 8.150 nan 0.000 0.449 83 K N -0.520 119.889 120.400 0.014 0.000 2.242 83 K HA 0.291 4.610 4.320 -0.001 0.000 0.200 83 K C 1.602 178.220 176.600 0.030 0.000 1.050 83 K CA 0.538 56.837 56.287 0.021 0.000 0.981 83 K CB -0.186 32.326 32.500 0.021 0.000 0.795 83 K HN 0.448 nan 8.250 nan 0.000 0.477 84 L N 0.456 121.696 121.223 0.027 0.000 2.127 84 L HA 0.031 4.370 4.340 -0.001 0.000 0.203 84 L C 2.359 179.273 176.870 0.072 0.000 1.080 84 L CA 0.834 55.700 54.840 0.043 0.000 0.768 84 L CB -0.310 41.762 42.059 0.023 0.000 0.924 84 L HN 0.103 nan 8.230 nan 0.000 0.444 85 K N 0.674 121.101 120.400 0.045 0.000 2.020 85 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 85 K C -0.543 176.127 176.600 0.117 0.000 1.050 85 K CA 1.925 58.251 56.287 0.066 0.000 0.929 85 K CB -0.826 31.690 32.500 0.027 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.128 nan 4.420 nan 0.000 0.218 86 P C 1.414 178.767 177.300 0.088 0.000 1.148 86 P CA 1.016 64.159 63.100 0.073 0.000 0.822 86 P CB -0.000 31.726 31.700 0.044 0.000 0.784 87 V N -1.141 118.832 119.914 0.098 0.000 2.270 87 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 87 V C 2.463 178.641 176.094 0.139 0.000 1.043 87 V CA 1.665 64.025 62.300 0.100 0.000 1.014 87 V CB -1.555 30.318 31.823 0.084 0.000 0.645 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.529 121.860 120.300 0.051 0.000 2.114 88 Y HA -0.300 4.249 4.550 -0.003 0.000 0.282 88 Y C 2.400 178.332 175.900 0.052 0.000 1.165 88 Y CA 2.210 60.344 58.100 0.057 0.000 1.148 88 Y CB -0.327 38.156 38.460 0.039 0.000 0.972 88 Y HN 0.305 nan 8.280 nan 0.000 0.504 89 D N -0.885 119.638 120.400 0.204 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 89 D C 2.374 178.694 176.300 0.032 0.000 0.980 89 D CA 1.582 55.651 54.000 0.115 0.000 0.842 89 D CB -0.420 40.453 40.800 0.122 0.000 0.948 89 D HN 0.494 nan 8.370 nan 0.000 0.472 90 S N -0.689 115.035 115.700 0.040 0.000 2.489 90 S HA 0.021 4.490 4.470 -0.001 0.000 0.228 90 S C 1.010 175.638 174.600 0.047 0.000 0.995 90 S CA -0.094 58.130 58.200 0.040 0.000 0.934 90 S CB -0.099 63.130 63.200 0.048 0.000 0.771 90 S HN 0.080 nan 8.310 nan 0.000 0.522 91 L N 2.755 123.979 121.223 0.002 0.000 2.416 91 L HA 0.403 4.742 4.340 -0.001 0.000 0.262 91 L C 0.553 177.380 176.870 -0.072 0.000 1.093 91 L CA -1.014 53.832 54.840 0.011 0.000 0.801 91 L CB 0.521 42.566 42.059 -0.023 0.000 1.191 91 L HN 0.351 nan 8.230 nan 0.000 0.459 92 D N 0.808 121.170 120.400 -0.064 0.000 2.398 92 D HA 0.093 4.732 4.640 -0.001 0.000 0.247 92 D C 0.762 176.962 176.300 -0.165 0.000 1.227 92 D CA -0.143 53.796 54.000 -0.102 0.000 0.980 92 D CB 1.310 42.047 40.800 -0.105 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.493 123.231 122.820 -0.136 0.000 1.933 93 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 93 A C 2.370 179.847 177.584 -0.179 0.000 1.175 93 A CA 1.546 53.509 52.037 -0.123 0.000 0.628 93 A CB -0.886 18.092 19.000 -0.037 0.000 0.814 93 A HN 0.431 nan 8.150 nan 0.000 0.444 94 V N -0.080 119.656 119.914 -0.297 0.000 2.307 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 94 V C 2.585 178.347 176.094 -0.552 0.000 1.045 94 V CA 2.139 64.082 62.300 -0.595 0.000 1.024 94 V CB -0.817 30.505 31.823 -0.835 0.000 0.651 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N -0.256 119.996 120.500 -0.412 0.000 2.115 95 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 95 R C 2.517 178.687 176.300 -0.216 0.000 1.111 95 R CA 1.079 56.986 56.100 -0.322 0.000 0.976 95 R CB -0.317 29.882 30.300 -0.168 0.000 0.870 95 R HN 0.474 nan 8.270 nan 0.000 0.445 96 R N 0.398 120.762 120.500 -0.227 0.000 2.096 96 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 96 R C 2.309 178.565 176.300 -0.073 0.000 1.127 96 R CA 1.449 57.412 56.100 -0.229 0.000 0.968 96 R CB -0.326 29.692 30.300 -0.471 0.000 0.861 96 R HN 0.198 nan 8.270 nan 0.000 0.440 97 A N 1.024 123.770 122.820 -0.123 0.000 1.933 97 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 97 A C 2.328 179.826 177.584 -0.143 0.000 1.175 97 A CA 1.606 53.608 52.037 -0.059 0.000 0.628 97 A CB -0.548 18.499 19.000 0.077 0.000 0.814 97 A HN 0.403 nan 8.150 nan 0.000 0.444 98 A N -0.627 121.984 122.820 -0.350 0.000 1.933 98 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 98 A C 2.100 179.495 177.584 -0.315 0.000 1.175 98 A CA 1.653 53.364 52.037 -0.542 0.000 0.628 98 A CB -0.512 17.667 19.000 -1.368 0.000 0.814 98 A HN 0.620 nan 8.150 nan 0.000 0.444 99 L N -0.099 121.089 121.223 -0.058 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.175 179.114 176.870 0.116 0.000 1.085 99 L CA 1.514 56.487 54.840 0.220 0.000 0.755 99 L CB -0.375 41.881 42.059 0.329 0.000 0.904 99 L HN 0.428 nan 8.230 nan 0.000 0.435 100 I N -0.289 120.341 120.570 0.101 0.000 2.226 100 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 100 I C 2.385 178.546 176.117 0.073 0.000 1.100 100 I CA 1.389 62.739 61.300 0.083 0.000 1.374 100 I CB -0.636 37.398 38.000 0.056 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.387 120.100 118.700 0.023 0.000 2.069 101 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 101 N C 1.961 177.541 175.510 0.116 0.000 1.031 101 N CA 1.868 54.950 53.050 0.052 0.000 0.852 101 N CB -0.125 38.380 38.487 0.030 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.074 119.544 119.600 0.030 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.215 178.474 176.300 -0.068 0.000 1.065 102 M CA 1.035 56.268 55.300 -0.112 0.000 1.114 102 M CB -0.133 32.272 32.600 -0.325 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.241 119.673 119.914 0.000 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.087 178.225 176.094 0.073 0.000 1.055 103 V CA 1.765 64.072 62.300 0.012 0.000 1.049 103 V CB -0.747 31.087 31.823 0.019 0.000 0.662 103 V HN 0.372 nan 8.190 nan 0.000 0.455 104 F N 0.538 120.481 119.950 -0.011 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.573 178.395 175.800 0.037 0.000 1.097 104 F CA 2.349 60.364 58.000 0.025 0.000 1.264 104 F CB -0.107 38.925 39.000 0.053 0.000 1.001 104 F HN 0.120 nan 8.300 nan 0.000 0.479 105 Q N 0.053 120.022 119.800 0.281 0.000 2.020 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.913 177.960 176.000 0.077 0.000 0.974 105 Q CA 1.969 57.897 55.803 0.208 0.000 0.829 105 Q CB -0.062 28.833 28.738 0.262 0.000 0.894 105 Q HN 0.594 nan 8.270 nan 0.000 0.433 106 M N -2.212 117.395 119.600 0.012 0.000 2.313 106 M HA 0.412 4.892 4.480 -0.001 0.000 0.273 106 M C 0.450 176.737 176.300 -0.023 0.000 1.049 106 M CA 0.425 55.722 55.300 -0.005 0.000 1.004 106 M CB 1.284 33.871 32.600 -0.022 0.000 1.461 106 M HN 0.113 nan 8.290 nan 0.000 0.514 107 G N 2.807 111.582 108.800 -0.042 0.000 2.716 107 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.686 107 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.686 107 G C 0.115 174.994 174.900 -0.034 0.000 1.337 107 G CA 0.085 45.157 45.100 -0.046 0.000 0.829 107 G HN 0.754 nan 8.290 nan 0.000 0.599 108 E N -0.355 119.827 120.200 -0.031 0.000 2.077 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 108 E C 2.164 178.761 176.600 -0.006 0.000 0.989 108 E CA 2.144 58.531 56.400 -0.022 0.000 0.800 108 E CB -0.404 29.282 29.700 -0.024 0.000 0.746 108 E HN 0.550 nan 8.360 nan 0.000 0.452 109 T N 0.479 115.032 114.554 -0.002 0.000 2.708 109 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 109 T C 1.839 176.564 174.700 0.042 0.000 1.037 109 T CA 1.390 63.499 62.100 0.015 0.000 1.146 109 T CB -0.739 68.133 68.868 0.007 0.000 0.865 109 T HN 0.499 nan 8.240 nan 0.000 0.435 110 G N 1.208 110.034 108.800 0.043 0.000 2.459 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G C 1.699 176.697 174.900 0.163 0.000 1.183 110 G CA 1.086 46.245 45.100 0.098 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.601 121.530 119.914 0.024 0.000 2.427 111 V HA -0.068 4.051 4.120 -0.001 0.000 0.248 111 V C 3.302 179.445 176.094 0.081 0.000 1.051 111 V CA 1.751 64.012 62.300 -0.064 0.000 1.048 111 V CB -0.873 30.839 31.823 -0.185 0.000 0.666 111 V HN 0.474 nan 8.190 nan 0.000 0.456 112 A N 0.795 123.654 122.820 0.065 0.000 2.076 112 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 112 A C 2.288 179.934 177.584 0.103 0.000 1.160 112 A CA 1.755 53.831 52.037 0.065 0.000 0.653 112 A CB -0.952 18.070 19.000 0.036 0.000 0.801 112 A HN 0.562 nan 8.150 nan 0.000 0.455 113 G N -1.963 106.929 108.800 0.153 0.000 2.650 113 G HA2 0.083 4.042 3.960 -0.001 0.000 0.214 113 G HA3 0.083 4.042 3.960 -0.001 0.000 0.214 113 G C 0.391 175.359 174.900 0.114 0.000 1.136 113 G CA 0.029 45.198 45.100 0.114 0.000 0.789 113 G HN 0.379 nan 8.290 nan 0.000 0.536 114 F N 2.362 122.295 119.950 -0.028 0.000 2.733 114 F HA 0.233 4.758 4.527 -0.002 0.000 0.344 114 F C 1.995 177.777 175.800 -0.030 0.000 1.179 114 F CA -0.451 57.533 58.000 -0.028 0.000 1.316 114 F CB -0.537 38.434 39.000 -0.048 0.000 1.577 114 F HN -0.075 nan 8.300 nan 0.000 0.591 115 T N -0.460 114.147 114.554 0.088 0.000 2.592 115 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 115 T C 2.046 176.765 174.700 0.033 0.000 1.060 115 T CA 1.976 64.103 62.100 0.046 0.000 1.167 115 T CB -0.109 68.767 68.868 0.014 0.000 0.863 115 T HN 0.367 nan 8.240 nan 0.000 0.431 116 N N 0.973 119.685 118.700 0.021 0.000 2.120 116 N HA -0.041 4.699 4.740 -0.001 0.000 0.188 116 N C 2.224 177.744 175.510 0.016 0.000 1.024 116 N CA 1.137 54.193 53.050 0.008 0.000 0.852 116 N CB -0.599 37.885 38.487 -0.004 0.000 1.003 116 N HN 0.286 nan 8.380 nan 0.000 0.424 117 S N 1.308 117.043 115.700 0.057 0.000 2.382 117 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 117 S C 2.162 176.749 174.600 -0.023 0.000 1.027 117 S CA 0.598 58.824 58.200 0.043 0.000 0.991 117 S CB -0.208 63.074 63.200 0.135 0.000 0.823 117 S HN 0.243 nan 8.310 nan 0.000 0.469 118 L N 0.864 122.089 121.223 0.004 0.000 2.046 118 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 118 L C 2.714 179.566 176.870 -0.029 0.000 1.077 118 L CA 1.247 56.073 54.840 -0.023 0.000 0.747 118 L CB -0.433 41.634 42.059 0.013 0.000 0.896 118 L HN 0.239 nan 8.230 nan 0.000 0.432 119 R N 0.166 120.653 120.500 -0.023 0.000 2.092 119 R HA -0.146 4.193 4.340 -0.001 0.000 0.231 119 R C 2.316 178.576 176.300 -0.066 0.000 1.119 119 R CA 1.393 57.471 56.100 -0.036 0.000 0.970 119 R CB -0.104 30.179 30.300 -0.028 0.000 0.864 119 R HN 0.270 nan 8.270 nan 0.000 0.440 120 M N 0.231 119.790 119.600 -0.069 0.000 2.132 120 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 120 M C 2.128 178.337 176.300 -0.153 0.000 1.065 120 M CA 1.450 56.687 55.300 -0.105 0.000 1.122 120 M CB -0.047 32.508 32.600 -0.074 0.000 1.365 120 M HN 0.180 nan 8.290 nan 0.000 0.411 121 L N -0.537 120.623 121.223 -0.105 0.000 2.046 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.585 179.404 176.870 -0.085 0.000 1.077 121 L CA 1.400 56.207 54.840 -0.054 0.000 0.747 121 L CB -0.629 41.395 42.059 -0.059 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.084 119.676 119.800 -0.067 0.000 2.135 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 122 Q C 2.026 177.950 176.000 -0.125 0.000 0.981 122 Q CA 1.547 57.317 55.803 -0.054 0.000 0.856 122 Q CB 0.074 28.794 28.738 -0.031 0.000 0.902 122 Q HN 0.532 nan 8.270 nan 0.000 0.425 123 Q N -0.180 119.512 119.800 -0.181 0.000 2.482 123 Q HA -0.016 4.323 4.340 -0.001 0.000 0.209 123 Q C -0.419 175.347 176.000 -0.390 0.000 0.961 123 Q CA 0.325 55.997 55.803 -0.220 0.000 0.945 123 Q CB 0.361 28.993 28.738 -0.177 0.000 1.012 123 Q HN 0.227 nan 8.270 nan 0.000 0.515 124 K N 0.233 120.232 120.400 -0.669 0.000 3.129 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.273 124 K C -0.661 175.139 176.600 -1.333 0.000 1.123 124 K CA 0.529 55.959 56.287 -1.428 0.000 0.800 124 K CB -1.375 30.575 32.500 -0.918 0.000 1.238 124 K HN 0.247 nan 8.250 nan 0.000 0.492 125 R N 0.470 120.488 120.500 -0.803 0.000 3.171 125 R HA 0.098 4.438 4.340 -0.001 0.000 0.241 125 R C 0.710 176.841 176.300 -0.282 0.000 1.421 125 R CA -0.340 55.489 56.100 -0.452 0.000 1.444 125 R CB -0.135 30.021 30.300 -0.240 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.989 122.285 121.300 -0.006 0.000 2.332 126 W HA -0.196 4.464 4.660 0.000 0.000 0.321 126 W C 1.320 177.847 176.519 0.012 0.000 1.219 126 W CA 0.489 57.838 57.345 0.007 0.000 1.277 126 W CB -0.129 29.346 29.460 0.025 0.000 1.161 126 W HN 0.365 nan 8.180 nan 0.000 0.476 127 D N 0.269 120.798 120.400 0.215 0.000 2.144 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 127 D C 1.745 178.092 176.300 0.078 0.000 0.984 127 D CA 1.546 55.623 54.000 0.129 0.000 0.834 127 D CB -0.561 40.292 40.800 0.089 0.000 0.955 127 D HN 0.323 nan 8.370 nan 0.000 0.465 128 E N 0.605 120.829 120.200 0.041 0.000 2.051 128 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 128 E C 2.128 178.744 176.600 0.026 0.000 0.991 128 E CA 1.122 57.530 56.400 0.013 0.000 0.799 128 E CB -0.091 29.594 29.700 -0.024 0.000 0.748 128 E HN 0.216 nan 8.360 nan 0.000 0.449 129 A N 1.375 124.218 122.820 0.038 0.000 1.902 129 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 129 A C 2.389 180.019 177.584 0.076 0.000 1.181 129 A CA 1.723 53.784 52.037 0.039 0.000 0.623 129 A CB -0.752 18.268 19.000 0.034 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.687 122.201 122.820 0.114 0.000 1.902 130 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 130 A C 2.239 179.864 177.584 0.068 0.000 1.181 130 A CA 1.807 53.922 52.037 0.130 0.000 0.623 130 A CB -0.872 18.213 19.000 0.143 0.000 0.818 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 V N 0.979 120.916 119.914 0.038 0.000 2.358 131 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 131 V C 2.499 178.588 176.094 -0.008 0.000 1.047 131 V CA 2.083 64.378 62.300 -0.008 0.000 1.035 131 V CB -0.839 30.981 31.823 -0.005 0.000 0.658 131 V HN 0.746 nan 8.190 nan 0.000 0.452 132 N N 0.167 118.883 118.700 0.027 0.000 2.142 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 132 N C 1.905 177.480 175.510 0.109 0.000 1.023 132 N CA 1.332 54.408 53.050 0.043 0.000 0.852 132 N CB -0.059 38.453 38.487 0.043 0.000 0.998 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.883 122.209 121.223 0.173 0.000 2.079 133 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 133 L C 2.497 179.565 176.870 0.329 0.000 1.081 133 L CA 1.242 56.300 54.840 0.363 0.000 0.752 133 L CB -0.367 41.938 42.059 0.411 0.000 0.896 133 L HN 0.175 nan 8.230 nan 0.000 0.433 134 A N -0.477 122.353 122.820 0.015 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 134 A C 1.284 178.717 177.584 -0.252 0.000 1.153 134 A CA 0.740 52.524 52.037 -0.421 0.000 0.692 134 A CB -0.282 18.200 19.000 -0.864 0.000 0.799 134 A HN 0.280 nan 8.150 nan 0.000 0.458 135 K N 1.824 122.195 120.400 -0.050 0.000 2.278 135 K HA 0.245 4.565 4.320 -0.001 0.000 0.237 135 K C -0.580 176.056 176.600 0.059 0.000 1.229 135 K CA 0.266 56.548 56.287 -0.008 0.000 1.155 135 K CB -0.210 32.279 32.500 -0.019 0.000 1.590 135 K HN 0.504 nan 8.250 nan 0.000 0.290 136 S N -1.120 114.671 115.700 0.152 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.269 136 S C 0.527 175.280 174.600 0.254 0.000 1.153 136 S CA -1.193 57.122 58.200 0.191 0.000 0.835 136 S CB 1.898 65.326 63.200 0.381 0.000 1.122 136 S HN 0.488 nan 8.310 nan 0.000 0.462 137 R N -0.182 120.445 120.500 0.213 0.000 2.091 137 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 137 R C 1.894 178.376 176.300 0.302 0.000 1.136 137 R CA 2.124 58.349 56.100 0.209 0.000 0.959 137 R CB -0.518 29.883 30.300 0.168 0.000 0.856 137 R HN 0.781 nan 8.270 nan 0.000 0.437 138 W N 0.651 122.083 121.300 0.220 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.882 178.536 176.519 0.224 0.000 1.241 138 W CA 2.024 59.514 57.345 0.243 0.000 1.264 138 W CB -1.015 28.663 29.460 0.363 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.491 121.792 120.300 0.002 0.000 2.181 139 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 139 Y C 2.195 178.009 175.900 -0.142 0.000 1.146 139 Y CA 2.717 60.653 58.100 -0.272 0.000 1.164 139 Y CB -0.924 37.474 38.460 -0.102 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.631 118.136 118.700 0.111 0.000 2.188 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.184 140 N C 1.663 177.139 175.510 -0.056 0.000 1.018 140 N CA 1.342 54.407 53.050 0.025 0.000 0.858 140 N CB -0.069 38.480 38.487 0.103 0.000 0.989 140 N HN 0.340 nan 8.380 nan 0.000 0.426 141 Q N -0.482 119.307 119.800 -0.019 0.000 2.123 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.196 141 Q C 0.504 176.458 176.000 -0.077 0.000 0.958 141 Q CA 1.098 56.889 55.803 -0.019 0.000 0.841 141 Q CB -0.074 28.695 28.738 0.052 0.000 0.915 141 Q HN 0.437 nan 8.270 nan 0.000 0.455 142 T N -1.797 112.667 114.554 -0.151 0.000 3.466 142 T HA 0.297 4.647 4.350 -0.001 0.000 0.297 142 T C -2.304 172.173 174.700 -0.372 0.000 1.640 142 T CA -1.604 60.383 62.100 -0.187 0.000 1.631 142 T CB 1.303 70.124 68.868 -0.078 0.000 0.928 142 T HN -0.102 nan 8.240 nan 0.000 0.688 143 P HA -0.101 nan 4.420 nan 0.000 0.215 143 P C 1.304 178.322 177.300 -0.471 0.000 1.153 143 P CA 1.134 63.841 63.100 -0.655 0.000 0.853 143 P CB 0.204 31.536 31.700 -0.613 0.000 0.788 144 N N -0.252 118.274 118.700 -0.289 0.000 2.142 144 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 144 N C 2.022 177.419 175.510 -0.188 0.000 1.023 144 N CA 0.922 53.847 53.050 -0.208 0.000 0.852 144 N CB -0.681 37.719 38.487 -0.144 0.000 0.998 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 R N 0.992 121.393 120.500 -0.165 0.000 2.066 145 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 145 R C 2.053 178.281 176.300 -0.119 0.000 1.131 145 R CA 1.364 57.415 56.100 -0.081 0.000 0.955 145 R CB -0.243 30.067 30.300 0.015 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.462 124.052 122.820 -0.384 0.000 1.908 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 146 A C 2.027 179.475 177.584 -0.228 0.000 1.181 146 A CA 1.827 53.442 52.037 -0.703 0.000 0.627 146 A CB -0.407 17.769 19.000 -1.374 0.000 0.818 146 A HN 0.397 nan 8.150 nan 0.000 0.445 147 K N -0.727 119.575 120.400 -0.163 0.000 2.057 147 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 147 K C 2.327 178.921 176.600 -0.009 0.000 1.049 147 K CA 1.470 57.752 56.287 -0.009 0.000 0.931 147 K CB -0.197 32.275 32.500 -0.046 0.000 0.714 147 K HN 0.415 nan 8.250 nan 0.000 0.440 148 R N 0.421 120.874 120.500 -0.079 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 148 R C 2.324 178.661 176.300 0.061 0.000 1.134 148 R CA 1.325 57.340 56.100 -0.141 0.000 0.952 148 R CB -0.456 29.598 30.300 -0.411 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.388 121.410 119.914 0.179 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 149 V C 2.279 178.501 176.094 0.212 0.000 1.047 149 V CA 1.617 64.056 62.300 0.232 0.000 1.035 149 V CB -0.372 31.704 31.823 0.421 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N 0.030 120.795 120.570 0.325 0.000 2.226 150 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 150 I C 2.537 178.796 176.117 0.237 0.000 1.100 150 I CA 1.855 63.381 61.300 0.376 0.000 1.374 150 I CB -0.594 37.590 38.000 0.307 0.000 1.057 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.026 114.606 114.554 0.131 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.868 176.580 174.700 0.019 0.000 1.044 151 T CA 1.930 64.070 62.100 0.066 0.000 1.139 151 T CB -0.298 68.587 68.868 0.028 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 T N 1.579 116.133 114.554 -0.001 0.000 2.777 152 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 152 T C 1.546 176.119 174.700 -0.211 0.000 1.040 152 T CA 0.956 62.969 62.100 -0.146 0.000 1.141 152 T CB -0.444 68.319 68.868 -0.175 0.000 0.868 152 T HN 0.266 nan 8.240 nan 0.000 0.444 153 F N 1.283 121.174 119.950 -0.098 0.000 2.186 153 F HA 0.111 4.637 4.527 -0.000 0.000 0.299 153 F C 2.562 178.221 175.800 -0.236 0.000 1.090 153 F CA 0.542 58.446 58.000 -0.160 0.000 1.307 153 F CB -0.411 38.600 39.000 0.019 0.000 1.019 153 F HN -0.024 nan 8.300 nan 0.000 0.489 154 R N -0.113 120.455 120.500 0.114 0.000 2.073 154 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 154 R C 2.193 178.423 176.300 -0.117 0.000 1.134 154 R CA 2.103 58.243 56.100 0.067 0.000 0.952 154 R CB -0.391 29.974 30.300 0.108 0.000 0.850 154 R HN 0.411 nan 8.270 nan 0.000 0.433 155 T N -4.499 109.961 114.554 -0.156 0.000 3.040 155 T HA 0.179 4.528 4.350 -0.001 0.000 0.252 155 T C 1.297 175.820 174.700 -0.294 0.000 1.064 155 T CA 0.587 62.578 62.100 -0.181 0.000 1.110 155 T CB 0.612 69.420 68.868 -0.100 0.000 0.921 155 T HN 0.395 nan 8.240 nan 0.000 0.480 156 G N 1.724 110.290 108.800 -0.390 0.000 2.153 156 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 156 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 156 G C 0.244 174.909 174.900 -0.392 0.000 0.994 156 G CA 0.851 45.685 45.100 -0.444 0.000 0.698 156 G HN 1.267 nan 8.290 nan 0.000 0.521 157 T N -4.730 109.622 114.554 -0.336 0.000 2.888 157 T HA 0.601 4.950 4.350 -0.001 0.000 0.288 157 T C 0.377 174.906 174.700 -0.286 0.000 1.063 157 T CA -0.450 61.479 62.100 -0.285 0.000 1.010 157 T CB 1.351 70.162 68.868 -0.096 0.000 1.214 157 T HN 0.298 nan 8.240 nan 0.000 0.533 158 W N 0.218 121.520 121.300 0.002 0.000 3.330 158 W HA 0.248 4.908 4.660 -0.000 0.000 0.348 158 W C 0.947 177.529 176.519 0.105 0.000 1.205 158 W CA -0.580 56.803 57.345 0.062 0.000 1.841 158 W CB 0.187 29.662 29.460 0.025 0.000 1.084 158 W HN 0.719 nan 8.180 nan 0.000 0.665 159 D N 0.888 121.418 120.400 0.217 0.000 2.158 159 D HA -0.228 4.412 4.640 -0.001 0.000 0.197 159 D C 2.170 178.537 176.300 0.112 0.000 0.995 159 D CA 1.693 55.777 54.000 0.139 0.000 0.846 159 D CB -0.560 40.279 40.800 0.065 0.000 0.941 159 D HN 0.228 nan 8.370 nan 0.000 0.456 160 A N -0.508 122.373 122.820 0.101 0.000 2.168 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 160 A C 1.269 178.730 177.584 -0.205 0.000 1.152 160 A CA 0.707 52.701 52.037 -0.071 0.000 0.716 160 A CB -0.484 18.424 19.000 -0.153 0.000 0.794 160 A HN 0.265 nan 8.150 nan 0.000 0.465 161 Y N -0.298 120.065 120.300 0.105 0.000 2.467 161 Y HA 0.240 4.789 4.550 -0.001 0.000 0.250 161 Y C 0.887 176.811 175.900 0.040 0.000 1.155 161 Y CA -0.094 58.052 58.100 0.077 0.000 1.249 161 Y CB 0.376 38.905 38.460 0.116 0.000 1.146 161 Y HN 0.140 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543