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 1l41_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAHLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VDGFTNSLRM 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 0.000 175.735 176.300 -0.941 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.740 32.600 -1.434 0.000 1.302 2 N N 2.294 120.560 118.700 -0.723 0.000 2.972 2 N HA 0.520 5.258 4.740 -0.003 0.000 0.262 2 N C -0.034 175.315 175.510 -0.268 0.000 1.478 2 N CA -0.746 52.090 53.050 -0.356 0.000 0.841 2 N CB 0.351 38.796 38.487 -0.070 0.000 1.512 2 N HN 0.606 nan 8.380 nan 0.000 0.548 3 I N -0.325 120.202 120.570 -0.071 0.000 2.208 3 I HA -0.053 4.115 4.170 -0.003 0.000 0.245 3 I C 1.127 177.103 176.117 -0.235 0.000 1.097 3 I CA 1.454 62.658 61.300 -0.160 0.000 1.363 3 I CB -0.525 37.332 38.000 -0.238 0.000 1.051 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.957 120.839 119.950 -0.113 0.000 2.102 4 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 4 F C 2.511 178.362 175.800 0.086 0.000 1.105 4 F CA 1.864 59.859 58.000 -0.007 0.000 1.239 4 F CB -0.785 38.191 39.000 -0.040 0.000 0.991 4 F HN 0.109 nan 8.300 nan 0.000 0.474 5 E N -0.186 120.079 120.200 0.109 0.000 2.150 5 E HA -0.232 4.117 4.350 -0.003 0.000 0.193 5 E C 2.188 178.732 176.600 -0.094 0.000 0.985 5 E CA 1.116 57.508 56.400 -0.012 0.000 0.814 5 E CB -0.267 29.351 29.700 -0.137 0.000 0.752 5 E HN 0.439 nan 8.360 nan 0.000 0.466 6 M N 0.707 120.176 119.600 -0.218 0.000 2.077 6 M HA -0.161 4.317 4.480 -0.003 0.000 0.261 6 M C 2.104 178.316 176.300 -0.147 0.000 1.070 6 M CA 1.491 56.575 55.300 -0.361 0.000 1.125 6 M CB 0.014 32.341 32.600 -0.455 0.000 1.339 6 M HN 0.119 nan 8.290 nan 0.000 0.409 7 L N -0.184 120.983 121.223 -0.093 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 7 L C 2.602 179.415 176.870 -0.094 0.000 1.094 7 L CA 1.086 55.866 54.840 -0.099 0.000 0.763 7 L CB -0.588 41.346 42.059 -0.208 0.000 0.908 7 L HN 0.345 nan 8.230 nan 0.000 0.437 8 R N 0.750 121.220 120.500 -0.051 0.000 2.092 8 R HA -0.127 4.212 4.340 -0.003 0.000 0.231 8 R C 2.032 178.298 176.300 -0.057 0.000 1.119 8 R CA 1.523 57.539 56.100 -0.139 0.000 0.970 8 R CB -0.379 29.880 30.300 -0.068 0.000 0.864 8 R HN 0.261 nan 8.270 nan 0.000 0.440 9 I N 0.465 121.043 120.570 0.013 0.000 2.286 9 I HA -0.205 3.963 4.170 -0.003 0.000 0.245 9 I C 1.420 177.590 176.117 0.087 0.000 1.104 9 I CA 1.352 62.695 61.300 0.071 0.000 1.397 9 I CB -0.223 37.884 38.000 0.179 0.000 1.072 9 I HN 0.184 nan 8.210 nan 0.000 0.417 10 D N 0.425 120.899 120.400 0.122 0.000 2.144 10 D HA -0.130 4.509 4.640 -0.003 0.000 0.200 10 D C 2.042 178.395 176.300 0.087 0.000 0.978 10 D CA 1.094 55.172 54.000 0.129 0.000 0.833 10 D CB -0.011 40.899 40.800 0.184 0.000 0.961 10 D HN 0.325 nan 8.370 nan 0.000 0.470 11 E N -0.148 120.081 120.200 0.048 0.000 2.389 11 E HA 0.230 4.578 4.350 -0.003 0.000 0.199 11 E C 1.352 177.962 176.600 0.017 0.000 0.978 11 E CA 0.465 56.909 56.400 0.074 0.000 0.912 11 E CB 0.821 30.570 29.700 0.082 0.000 0.907 11 E HN 0.186 nan 8.360 nan 0.000 0.494 12 G N 1.608 110.384 108.800 -0.040 0.000 2.741 12 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.222 12 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.222 12 G C -0.929 173.914 174.900 -0.095 0.000 1.364 12 G CA -0.118 44.938 45.100 -0.073 0.000 0.866 12 G HN 0.190 nan 8.290 nan 0.000 0.555 13 L N -0.231 120.933 121.223 -0.098 0.000 2.439 13 L HA 0.863 5.202 4.340 -0.003 0.000 0.270 13 L C -0.173 176.650 176.870 -0.079 0.000 0.972 13 L CA -0.617 54.178 54.840 -0.075 0.000 0.836 13 L CB 1.736 43.752 42.059 -0.072 0.000 1.255 13 L HN 0.794 nan 8.230 nan 0.000 0.404 14 R N 5.465 125.944 120.500 -0.036 0.000 2.532 14 R HA 0.489 4.827 4.340 -0.003 0.000 0.297 14 R C -0.027 176.329 176.300 0.094 0.000 0.984 14 R CA -0.688 55.393 56.100 -0.031 0.000 0.884 14 R CB 1.882 32.033 30.300 -0.247 0.000 1.182 14 R HN 0.721 nan 8.270 nan 0.000 0.442 15 L N 1.470 122.731 121.223 0.063 0.000 2.592 15 L HA 0.190 4.528 4.340 -0.003 0.000 0.227 15 L C 0.387 177.311 176.870 0.089 0.000 1.127 15 L CA 0.410 55.294 54.840 0.072 0.000 0.884 15 L CB -0.124 41.958 42.059 0.038 0.000 1.065 15 L HN 0.340 nan 8.230 nan 0.000 0.457 16 K N 0.618 121.092 120.400 0.124 0.000 2.375 16 K HA 0.450 4.768 4.320 -0.003 0.000 0.249 16 K C -0.357 176.370 176.600 0.211 0.000 0.942 16 K CA -0.590 55.773 56.287 0.126 0.000 0.806 16 K CB 1.622 34.177 32.500 0.092 0.000 1.227 16 K HN -0.129 nan 8.250 nan 0.000 0.430 17 I N 5.131 125.791 120.570 0.150 0.000 2.845 17 I HA -0.041 4.128 4.170 -0.003 0.000 0.296 17 I C -0.194 176.082 176.117 0.265 0.000 1.216 17 I CA 0.649 62.039 61.300 0.150 0.000 1.438 17 I CB -0.159 37.863 38.000 0.037 0.000 1.342 17 I HN 0.637 nan 8.210 nan 0.000 0.577 18 Y N 4.099 124.506 120.300 0.177 0.000 2.644 18 Y HA 0.639 5.187 4.550 -0.003 0.000 0.338 18 Y C -1.155 174.855 175.900 0.183 0.000 1.119 18 Y CA -1.557 56.639 58.100 0.161 0.000 1.060 18 Y CB 0.983 39.500 38.460 0.095 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.435 122.951 120.400 0.192 0.000 2.183 19 K HA 0.191 4.509 4.320 -0.003 0.000 0.274 19 K C -0.779 175.899 176.600 0.130 0.000 1.009 19 K CA -0.822 55.461 56.287 -0.006 0.000 0.888 19 K CB 1.092 33.542 32.500 -0.083 0.000 1.078 19 K HN 0.847 nan 8.250 nan 0.000 0.459 20 D N 0.852 121.253 120.400 0.001 0.000 2.398 20 D HA -0.069 4.570 4.640 -0.003 0.000 0.264 20 D C 1.104 177.434 176.300 0.050 0.000 1.263 20 D CA -0.106 53.963 54.000 0.115 0.000 1.037 20 D CB 0.127 40.974 40.800 0.079 0.000 1.101 20 D HN 0.566 nan 8.370 nan 0.000 0.551 21 T N -2.864 111.726 114.554 0.061 0.000 2.881 21 T HA -0.120 4.228 4.350 -0.003 0.000 0.270 21 T C 1.108 175.763 174.700 -0.075 0.000 1.068 21 T CA 0.886 62.992 62.100 0.010 0.000 1.131 21 T CB -0.214 68.676 68.868 0.036 0.000 0.871 21 T HN 0.405 nan 8.240 nan 0.000 0.479 22 E N 0.944 121.049 120.200 -0.157 0.000 2.479 22 E HA 0.242 4.590 4.350 -0.003 0.000 0.193 22 E C 1.577 177.821 176.600 -0.593 0.000 1.049 22 E CA 0.530 56.714 56.400 -0.361 0.000 0.870 22 E CB 0.114 29.538 29.700 -0.460 0.000 0.944 22 E HN 0.753 nan 8.360 nan 0.000 0.492 23 G N 1.143 109.699 108.800 -0.407 0.000 2.141 23 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 23 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 23 G C -0.091 174.557 174.900 -0.420 0.000 0.982 23 G CA 0.001 44.880 45.100 -0.370 0.000 0.662 23 G HN 0.293 nan 8.290 nan 0.000 0.527 24 Y N -0.691 119.496 120.300 -0.188 0.000 2.352 24 Y HA 0.562 5.110 4.550 -0.003 0.000 0.326 24 Y C 1.009 176.746 175.900 -0.271 0.000 1.166 24 Y CA -1.397 56.559 58.100 -0.241 0.000 1.182 24 Y CB 0.809 39.192 38.460 -0.128 0.000 1.216 24 Y HN 0.159 nan 8.280 nan 0.000 0.474 25 Y N 1.766 122.112 120.300 0.077 0.000 2.632 25 Y HA 0.115 4.664 4.550 -0.003 0.000 0.329 25 Y C 0.446 176.257 175.900 -0.148 0.000 1.174 25 Y CA 0.363 58.429 58.100 -0.056 0.000 1.469 25 Y CB 0.368 38.815 38.460 -0.023 0.000 1.242 25 Y HN 0.533 nan 8.280 nan 0.000 0.540 26 T N 4.782 119.226 114.554 -0.183 0.000 2.864 26 T HA 0.670 5.018 4.350 -0.003 0.000 0.299 26 T C -1.180 173.287 174.700 -0.387 0.000 1.166 26 T CA -0.734 61.151 62.100 -0.357 0.000 1.007 26 T CB 2.127 70.609 68.868 -0.644 0.000 1.219 26 T HN 0.546 nan 8.240 nan 0.000 0.506 27 I N -0.599 119.935 120.570 -0.061 0.000 3.181 27 I HA 0.578 4.746 4.170 -0.003 0.000 0.311 27 I C 0.604 176.906 176.117 0.308 0.000 1.287 27 I CA 0.205 61.615 61.300 0.183 0.000 0.958 27 I CB 1.619 39.705 38.000 0.142 0.000 1.294 27 I HN 0.913 nan 8.210 nan 0.000 0.467 28 G N 3.670 112.639 108.800 0.283 0.000 2.574 28 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.286 28 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.286 28 G C -0.154 174.858 174.900 0.187 0.000 1.212 28 G CA 0.384 45.599 45.100 0.191 0.000 0.979 28 G HN 0.714 nan 8.290 nan 0.000 0.557 29 I N 2.650 123.290 120.570 0.116 0.000 2.234 29 I HA 0.473 4.641 4.170 -0.003 0.000 0.287 29 I C 1.433 177.703 176.117 0.256 0.000 1.131 29 I CA 0.984 62.281 61.300 -0.005 0.000 1.335 29 I CB 0.186 37.854 38.000 -0.553 0.000 1.511 29 I HN 1.779 nan 8.210 nan 0.000 0.588 30 G N 2.642 111.653 108.800 0.352 0.000 2.198 30 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.260 30 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.260 30 G C 0.193 175.257 174.900 0.273 0.000 1.025 30 G CA -0.024 45.317 45.100 0.401 0.000 0.769 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.195 118.967 119.070 0.154 0.000 3.004 31 H HA 0.505 5.059 4.556 -0.003 0.000 0.267 31 H C 0.774 176.094 175.328 -0.013 0.000 1.165 31 H CA -0.842 55.237 56.048 0.052 0.000 1.450 31 H CB 0.301 30.116 29.762 0.089 0.000 1.488 31 H HN 0.351 nan 8.280 nan 0.000 0.478 32 L N 5.581 126.572 121.223 -0.387 0.000 2.559 32 L HA -0.004 4.335 4.340 -0.003 0.000 0.274 32 L C -0.132 176.537 176.870 -0.334 0.000 1.205 32 L CA 0.640 55.306 54.840 -0.290 0.000 0.907 32 L CB 0.132 42.038 42.059 -0.255 0.000 1.153 32 L HN 0.874 nan 8.230 nan 0.000 0.490 33 L N 3.109 124.260 121.223 -0.119 0.000 2.286 33 L HA 0.260 4.598 4.340 -0.003 0.000 0.203 33 L C 0.788 177.630 176.870 -0.047 0.000 1.068 33 L CA 0.731 55.552 54.840 -0.032 0.000 0.811 33 L CB -0.011 42.084 42.059 0.060 0.000 0.989 33 L HN 0.807 nan 8.230 nan 0.000 0.467 34 T N -1.694 112.835 114.554 -0.042 0.000 2.893 34 T HA 0.193 4.542 4.350 -0.003 0.000 0.337 34 T C -0.570 174.044 174.700 -0.143 0.000 1.587 34 T CA -0.640 61.419 62.100 -0.068 0.000 1.066 34 T CB 1.394 70.273 68.868 0.018 0.000 1.414 34 T HN 0.010 nan 8.240 nan 0.000 0.488 35 K N 1.231 121.461 120.400 -0.283 0.000 2.404 35 K HA 0.214 4.532 4.320 -0.003 0.000 0.194 35 K C 0.935 177.483 176.600 -0.086 0.000 1.023 35 K CA -0.069 55.923 56.287 -0.493 0.000 1.094 35 K CB 0.369 32.406 32.500 -0.772 0.000 0.841 35 K HN 0.501 nan 8.250 nan 0.000 0.523 36 S N 1.678 117.377 115.700 -0.001 0.000 2.564 36 S HA 0.125 4.593 4.470 -0.003 0.000 0.278 36 S C -1.826 172.876 174.600 0.169 0.000 1.333 36 S CA -1.270 56.974 58.200 0.074 0.000 1.048 36 S CB 0.813 64.046 63.200 0.056 0.000 0.900 36 S HN -0.106 nan 8.310 nan 0.000 0.505 37 P HA 0.103 nan 4.420 nan 0.000 0.236 37 P C 0.166 177.639 177.300 0.288 0.000 1.177 37 P CA 0.264 63.463 63.100 0.164 0.000 0.773 37 P CB 0.009 31.766 31.700 0.095 0.000 0.878 38 S N 0.406 116.244 115.700 0.229 0.000 2.474 38 S HA 0.133 4.601 4.470 -0.003 0.000 0.276 38 S C 1.102 175.752 174.600 0.084 0.000 1.227 38 S CA -0.643 57.651 58.200 0.157 0.000 1.050 38 S CB -0.078 63.163 63.200 0.067 0.000 0.939 38 S HN -0.110 nan 8.310 nan 0.000 0.490 39 L N 6.138 127.328 121.223 -0.054 0.000 2.191 39 L HA -0.004 4.335 4.340 -0.003 0.000 0.212 39 L C 1.858 178.555 176.870 -0.287 0.000 1.103 39 L CA 1.728 56.280 54.840 -0.480 0.000 0.769 39 L CB -0.611 41.239 42.059 -0.348 0.000 0.908 39 L HN 0.662 nan 8.230 nan 0.000 0.438 40 N N 0.078 118.703 118.700 -0.125 0.000 2.171 40 N HA -0.089 4.649 4.740 -0.003 0.000 0.184 40 N C 1.855 177.324 175.510 -0.069 0.000 1.021 40 N CA 1.447 54.449 53.050 -0.081 0.000 0.854 40 N CB -0.292 38.172 38.487 -0.038 0.000 0.994 40 N HN 0.499 nan 8.380 nan 0.000 0.426 41 A N 1.188 123.982 122.820 -0.044 0.000 1.908 41 A HA -0.050 4.269 4.320 -0.003 0.000 0.218 41 A C 2.364 179.924 177.584 -0.039 0.000 1.181 41 A CA 2.031 54.055 52.037 -0.022 0.000 0.627 41 A CB -0.745 18.263 19.000 0.014 0.000 0.818 41 A HN 0.335 nan 8.150 nan 0.000 0.445 42 A N -0.478 122.285 122.820 -0.094 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 42 A C 2.094 179.614 177.584 -0.106 0.000 1.181 42 A CA 1.844 53.811 52.037 -0.116 0.000 0.620 42 A CB -0.361 18.439 19.000 -0.333 0.000 0.819 42 A HN 0.514 nan 8.150 nan 0.000 0.442 43 K N -0.428 119.892 120.400 -0.133 0.000 2.217 43 K HA -0.046 4.272 4.320 -0.003 0.000 0.202 43 K C 2.367 178.941 176.600 -0.045 0.000 1.051 43 K CA 1.097 57.333 56.287 -0.084 0.000 0.952 43 K CB -0.107 32.343 32.500 -0.083 0.000 0.736 43 K HN 0.445 nan 8.250 nan 0.000 0.453 44 S N 0.795 116.471 115.700 -0.041 0.000 2.355 44 S HA -0.132 4.336 4.470 -0.003 0.000 0.222 44 S C 1.794 176.389 174.600 -0.009 0.000 1.031 44 S CA 1.090 59.276 58.200 -0.022 0.000 0.993 44 S CB -0.069 63.119 63.200 -0.019 0.000 0.859 44 S HN 0.179 nan 8.310 nan 0.000 0.453 45 E N 0.920 121.117 120.200 -0.005 0.000 2.110 45 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 45 E C 2.052 178.669 176.600 0.029 0.000 0.988 45 E CA 0.743 57.152 56.400 0.015 0.000 0.804 45 E CB -0.614 29.098 29.700 0.020 0.000 0.745 45 E HN 0.448 nan 8.360 nan 0.000 0.458 46 L N 1.880 123.114 121.223 0.018 0.000 2.012 46 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 46 L C 1.563 178.437 176.870 0.008 0.000 1.073 46 L CA 1.958 56.811 54.840 0.021 0.000 0.748 46 L CB -0.559 41.505 42.059 0.008 0.000 0.891 46 L HN -0.052 nan 8.230 nan 0.000 0.431 47 D N -0.616 119.783 120.400 -0.000 0.000 2.178 47 D HA -0.209 4.429 4.640 -0.003 0.000 0.202 47 D C 2.124 178.424 176.300 -0.000 0.000 0.974 47 D CA 1.165 55.164 54.000 -0.003 0.000 0.841 47 D CB -0.017 40.779 40.800 -0.006 0.000 0.953 47 D HN 0.414 nan 8.370 nan 0.000 0.478 48 K N 0.769 121.171 120.400 0.004 0.000 2.057 48 K HA -0.064 4.254 4.320 -0.003 0.000 0.206 48 K C 1.974 178.579 176.600 0.008 0.000 1.050 48 K CA 1.191 57.481 56.287 0.007 0.000 0.935 48 K CB 0.029 32.535 32.500 0.010 0.000 0.715 48 K HN 0.001 nan 8.250 nan 0.000 0.439 49 A N 0.901 123.728 122.820 0.012 0.000 1.930 49 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 49 A C 1.867 179.437 177.584 -0.023 0.000 1.175 49 A CA 1.093 53.130 52.037 -0.001 0.000 0.627 49 A CB -0.235 18.763 19.000 -0.004 0.000 0.815 49 A HN 0.300 nan 8.150 nan 0.000 0.443 50 I N -1.498 119.061 120.570 -0.018 0.000 3.462 50 I HA 0.139 4.307 4.170 -0.003 0.000 0.290 50 I C 1.688 177.800 176.117 -0.008 0.000 1.236 50 I CA 1.199 62.488 61.300 -0.017 0.000 1.418 50 I CB -1.300 36.692 38.000 -0.014 0.000 1.102 50 I HN 0.494 nan 8.210 nan 0.000 0.441 51 G N 3.149 111.946 108.800 -0.005 0.000 2.160 51 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.244 51 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.244 51 G C 0.331 175.230 174.900 -0.002 0.000 1.022 51 G CA 0.544 45.642 45.100 -0.003 0.000 0.741 51 G HN 0.610 nan 8.290 nan 0.000 0.508 52 R N -2.278 118.221 120.500 -0.003 0.000 2.747 52 R HA 0.499 4.838 4.340 -0.003 0.000 0.272 52 R C -1.048 175.250 176.300 -0.003 0.000 1.032 52 R CA -1.007 55.091 56.100 -0.002 0.000 0.896 52 R CB 0.210 30.509 30.300 -0.001 0.000 1.253 52 R HN 0.002 nan 8.270 nan 0.000 0.461 53 N N 0.717 119.415 118.700 -0.003 0.000 2.402 53 N HA 0.042 4.781 4.740 -0.003 0.000 0.259 53 N C 0.593 176.101 175.510 -0.003 0.000 1.167 53 N CA 0.336 53.384 53.050 -0.004 0.000 0.949 53 N CB 1.272 39.757 38.487 -0.004 0.000 1.212 53 N HN 0.668 nan 8.380 nan 0.000 0.493 54 T N -0.129 114.423 114.554 -0.004 0.000 3.054 54 T HA 0.020 4.369 4.350 -0.003 0.000 0.259 54 T C 0.941 175.639 174.700 -0.002 0.000 1.092 54 T CA 0.107 62.206 62.100 -0.001 0.000 1.121 54 T CB -0.097 68.771 68.868 0.001 0.000 0.912 54 T HN 0.507 nan 8.240 nan 0.000 0.489 55 N N 0.847 119.543 118.700 -0.007 0.000 2.776 55 N HA -0.162 4.576 4.740 -0.003 0.000 0.250 55 N C 0.949 176.454 175.510 -0.008 0.000 1.112 55 N CA 1.489 54.534 53.050 -0.008 0.000 0.733 55 N CB -1.610 36.875 38.487 -0.004 0.000 1.097 55 N HN 1.187 nan 8.380 nan 0.000 0.558 56 G N -2.913 105.881 108.800 -0.010 0.000 2.159 56 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.256 56 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.256 56 G C -0.094 174.817 174.900 0.018 0.000 0.977 56 G CA 0.444 45.540 45.100 -0.006 0.000 0.652 56 G HN 0.925 nan 8.290 nan 0.000 0.531 57 V N 1.671 121.595 119.914 0.018 0.000 2.709 57 V HA 0.799 4.917 4.120 -0.003 0.000 0.308 57 V C 0.420 176.528 176.094 0.024 0.000 1.062 57 V CA -0.409 61.907 62.300 0.027 0.000 0.901 57 V CB 2.001 33.837 31.823 0.021 0.000 1.003 57 V HN 0.751 nan 8.190 nan 0.000 0.425 58 I N 0.844 121.433 120.570 0.032 0.000 3.108 58 I HA 0.891 5.059 4.170 -0.003 0.000 0.312 58 I C 0.192 176.324 176.117 0.025 0.000 1.095 58 I CA -0.570 60.745 61.300 0.026 0.000 1.000 58 I CB 2.563 40.580 38.000 0.028 0.000 1.229 58 I HN 0.671 nan 8.210 nan 0.000 0.454 59 T N -0.778 113.788 114.554 0.020 0.000 2.862 59 T HA 0.325 4.673 4.350 -0.003 0.000 0.276 59 T C 0.777 175.490 174.700 0.022 0.000 0.974 59 T CA -0.500 61.610 62.100 0.018 0.000 0.966 59 T CB 1.741 70.616 68.868 0.012 0.000 1.072 59 T HN 0.872 nan 8.240 nan 0.000 0.538 60 K N 0.188 120.599 120.400 0.018 0.000 2.063 60 K HA -0.178 4.141 4.320 -0.003 0.000 0.208 60 K C 1.653 178.270 176.600 0.028 0.000 1.048 60 K CA 2.082 58.381 56.287 0.020 0.000 0.928 60 K CB -0.429 32.078 32.500 0.012 0.000 0.713 60 K HN 0.704 nan 8.250 nan 0.000 0.442 61 D N 0.054 120.467 120.400 0.022 0.000 2.144 61 D HA -0.130 4.508 4.640 -0.003 0.000 0.199 61 D C 1.632 177.951 176.300 0.031 0.000 0.984 61 D CA 1.255 55.269 54.000 0.024 0.000 0.834 61 D CB 0.187 40.995 40.800 0.013 0.000 0.955 61 D HN 0.301 nan 8.370 nan 0.000 0.465 62 E N 0.091 120.306 120.200 0.025 0.000 2.072 62 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 62 E C 2.131 178.751 176.600 0.033 0.000 0.985 62 E CA 0.820 57.233 56.400 0.021 0.000 0.801 62 E CB -0.059 29.648 29.700 0.012 0.000 0.750 62 E HN 0.238 nan 8.360 nan 0.000 0.452 63 A N 1.329 124.177 122.820 0.047 0.000 1.902 63 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 63 A C 1.909 179.571 177.584 0.130 0.000 1.181 63 A CA 1.589 53.669 52.037 0.072 0.000 0.623 63 A CB -0.415 18.621 19.000 0.061 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.694 119.582 120.200 0.127 0.000 2.150 64 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 64 E C 2.048 178.768 176.600 0.200 0.000 0.985 64 E CA 1.186 57.710 56.400 0.206 0.000 0.814 64 E CB -0.059 29.724 29.700 0.138 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 0.910 121.378 120.400 0.114 0.000 2.025 65 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 65 K C 2.042 178.702 176.600 0.100 0.000 1.049 65 K CA 0.892 57.229 56.287 0.082 0.000 0.933 65 K CB -0.023 32.500 32.500 0.038 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.212 121.481 121.223 0.078 0.000 2.042 66 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 66 L C 2.433 179.451 176.870 0.246 0.000 1.076 66 L CA 1.543 56.403 54.840 0.034 0.000 0.749 66 L CB -0.531 41.429 42.059 -0.165 0.000 0.893 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 F N 1.086 121.130 119.950 0.157 0.000 2.102 67 F HA -0.276 4.249 4.527 -0.003 0.000 0.298 67 F C 2.260 178.249 175.800 0.315 0.000 1.105 67 F CA 1.849 60.013 58.000 0.273 0.000 1.239 67 F CB -0.119 39.030 39.000 0.247 0.000 0.991 67 F HN 0.139 nan 8.300 nan 0.000 0.474 68 N N -0.229 118.609 118.700 0.231 0.000 2.149 68 N HA -0.241 4.498 4.740 -0.003 0.000 0.188 68 N C 1.671 177.257 175.510 0.126 0.000 1.019 68 N CA 1.518 54.665 53.050 0.162 0.000 0.857 68 N CB -0.174 38.369 38.487 0.093 0.000 0.997 68 N HN 0.487 nan 8.380 nan 0.000 0.426 69 Q N 0.381 120.258 119.800 0.127 0.000 2.046 69 Q HA -0.130 4.208 4.340 -0.003 0.000 0.200 69 Q C 1.120 177.187 176.000 0.111 0.000 0.975 69 Q CA 1.086 56.949 55.803 0.100 0.000 0.836 69 Q CB 0.077 28.868 28.738 0.087 0.000 0.896 69 Q HN 0.364 nan 8.270 nan 0.000 0.428 70 D N -0.073 120.436 120.400 0.183 0.000 2.144 70 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 70 D C 1.917 178.328 176.300 0.185 0.000 0.984 70 D CA 0.834 54.949 54.000 0.192 0.000 0.834 70 D CB -0.059 40.925 40.800 0.308 0.000 0.955 70 D HN 0.043 nan 8.370 nan 0.000 0.465 71 V N 0.843 120.823 119.914 0.110 0.000 2.323 71 V HA -0.205 3.914 4.120 -0.003 0.000 0.244 71 V C 2.111 178.174 176.094 -0.051 0.000 1.041 71 V CA 1.687 63.938 62.300 -0.081 0.000 1.025 71 V CB -0.385 31.064 31.823 -0.623 0.000 0.656 71 V HN 0.081 nan 8.190 nan 0.000 0.451 72 D N 0.430 120.827 120.400 -0.005 0.000 2.097 72 D HA -0.155 4.483 4.640 -0.003 0.000 0.195 72 D C 2.121 178.421 176.300 0.001 0.000 0.989 72 D CA 1.657 55.664 54.000 0.011 0.000 0.827 72 D CB -0.148 40.677 40.800 0.041 0.000 0.966 72 D HN 0.357 nan 8.370 nan 0.000 0.456 73 A N 0.370 123.199 122.820 0.015 0.000 1.933 73 A HA 0.054 4.373 4.320 -0.003 0.000 0.218 73 A C 2.356 179.931 177.584 -0.015 0.000 1.175 73 A CA 2.167 54.205 52.037 0.001 0.000 0.628 73 A CB -0.969 18.037 19.000 0.010 0.000 0.814 73 A HN 0.315 nan 8.150 nan 0.000 0.444 74 A N -0.451 122.370 122.820 0.002 0.000 1.877 74 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 74 A C 2.235 179.786 177.584 -0.055 0.000 1.186 74 A CA 1.836 53.873 52.037 0.000 0.000 0.620 74 A CB -1.013 18.038 19.000 0.085 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.016 119.887 119.914 -0.071 0.000 2.287 75 V HA -0.291 3.828 4.120 -0.003 0.000 0.248 75 V C 2.638 178.628 176.094 -0.174 0.000 1.053 75 V CA 2.341 64.553 62.300 -0.147 0.000 1.027 75 V CB -0.852 30.915 31.823 -0.093 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.018 120.460 120.500 -0.096 0.000 2.120 76 R HA -0.104 4.235 4.340 -0.003 0.000 0.234 76 R C 2.445 178.697 176.300 -0.079 0.000 1.123 76 R CA 1.378 57.432 56.100 -0.077 0.000 0.975 76 R CB -0.743 29.533 30.300 -0.040 0.000 0.866 76 R HN 0.615 nan 8.270 nan 0.000 0.446 77 G N 0.950 109.706 108.800 -0.073 0.000 2.402 77 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.216 77 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.216 77 G C 1.426 176.279 174.900 -0.078 0.000 1.162 77 G CA 0.425 45.489 45.100 -0.060 0.000 0.777 77 G HN 0.152 nan 8.290 nan 0.000 0.539 78 I N 0.487 120.979 120.570 -0.130 0.000 2.226 78 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 78 I C 2.614 178.624 176.117 -0.179 0.000 1.100 78 I CA 0.746 61.944 61.300 -0.169 0.000 1.374 78 I CB -0.127 37.672 38.000 -0.335 0.000 1.057 78 I HN 0.114 nan 8.210 nan 0.000 0.413 79 L N -0.072 121.021 121.223 -0.217 0.000 2.191 79 L HA -0.165 4.174 4.340 -0.003 0.000 0.212 79 L C 2.373 179.198 176.870 -0.075 0.000 1.103 79 L CA 1.170 55.921 54.840 -0.148 0.000 0.769 79 L CB -0.494 41.487 42.059 -0.131 0.000 0.908 79 L HN 0.194 nan 8.230 nan 0.000 0.438 80 R N -0.728 119.734 120.500 -0.063 0.000 2.280 80 R HA 0.067 4.405 4.340 -0.003 0.000 0.195 80 R C 0.605 176.887 176.300 -0.029 0.000 0.935 80 R CA -0.140 55.937 56.100 -0.039 0.000 1.033 80 R CB 0.031 30.312 30.300 -0.032 0.000 0.964 80 R HN 0.217 nan 8.270 nan 0.000 0.489 81 N N 0.712 119.396 118.700 -0.026 0.000 2.434 81 N HA 0.099 4.837 4.740 -0.003 0.000 0.272 81 N C 0.318 175.809 175.510 -0.031 0.000 1.040 81 N CA 0.070 53.120 53.050 -0.000 0.000 0.956 81 N CB 1.794 40.301 38.487 0.035 0.000 1.108 81 N HN 0.013 nan 8.380 nan 0.000 0.481 82 A N 3.580 126.339 122.820 -0.102 0.000 2.121 82 A HA -0.098 4.221 4.320 -0.003 0.000 0.218 82 A C 1.243 178.630 177.584 -0.327 0.000 1.154 82 A CA 1.215 53.121 52.037 -0.218 0.000 0.679 82 A CB -0.460 18.387 19.000 -0.257 0.000 0.795 82 A HN 0.873 nan 8.150 nan 0.000 0.458 83 H N -1.058 118.019 119.070 0.012 0.000 2.465 83 H HA 0.235 4.790 4.556 -0.002 0.000 0.289 83 H C 1.776 177.121 175.328 0.030 0.000 1.022 83 H CA 1.181 57.241 56.048 0.019 0.000 1.340 83 H CB 0.104 29.878 29.762 0.019 0.000 1.437 83 H HN 0.363 nan 8.280 nan 0.000 0.539 84 L N 0.020 121.326 121.223 0.139 0.000 2.253 84 L HA 0.008 4.347 4.340 -0.003 0.000 0.205 84 L C 2.365 179.296 176.870 0.102 0.000 1.078 84 L CA 0.525 55.431 54.840 0.111 0.000 0.805 84 L CB -0.160 41.943 42.059 0.073 0.000 0.963 84 L HN 0.121 nan 8.230 nan 0.000 0.459 85 K N 0.841 121.273 120.400 0.054 0.000 2.020 85 K HA -0.195 4.124 4.320 -0.003 0.000 0.212 85 K C -0.556 176.119 176.600 0.124 0.000 1.050 85 K CA 1.936 58.263 56.287 0.067 0.000 0.929 85 K CB -0.832 31.677 32.500 0.016 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.471 178.831 177.300 0.099 0.000 1.149 86 P CA 0.951 64.096 63.100 0.075 0.000 0.817 86 P CB 0.008 31.732 31.700 0.040 0.000 0.785 87 V N -1.136 118.851 119.914 0.121 0.000 2.307 87 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 87 V C 2.468 178.661 176.094 0.164 0.000 1.045 87 V CA 1.619 63.995 62.300 0.127 0.000 1.024 87 V CB -1.466 30.431 31.823 0.124 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.480 121.822 120.300 0.069 0.000 2.128 88 Y HA -0.289 4.259 4.550 -0.004 0.000 0.284 88 Y C 2.405 178.342 175.900 0.061 0.000 1.154 88 Y CA 2.211 60.352 58.100 0.070 0.000 1.149 88 Y CB -0.268 38.223 38.460 0.052 0.000 0.976 88 Y HN 0.298 nan 8.280 nan 0.000 0.505 89 D N -0.766 119.752 120.400 0.197 0.000 2.178 89 D HA -0.161 4.477 4.640 -0.003 0.000 0.201 89 D C 2.378 178.695 176.300 0.029 0.000 0.980 89 D CA 1.563 55.621 54.000 0.097 0.000 0.842 89 D CB -0.411 40.459 40.800 0.116 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.472 90 S N -0.610 115.119 115.700 0.047 0.000 2.489 90 S HA 0.004 4.473 4.470 -0.003 0.000 0.228 90 S C 1.057 175.691 174.600 0.058 0.000 0.995 90 S CA -0.049 58.181 58.200 0.049 0.000 0.934 90 S CB -0.137 63.098 63.200 0.058 0.000 0.771 90 S HN 0.097 nan 8.310 nan 0.000 0.522 91 L N 2.455 123.691 121.223 0.022 0.000 2.421 91 L HA 0.402 4.740 4.340 -0.003 0.000 0.263 91 L C 0.354 177.188 176.870 -0.060 0.000 1.122 91 L CA -0.865 53.991 54.840 0.027 0.000 0.804 91 L CB 0.595 42.652 42.059 -0.002 0.000 1.150 91 L HN 0.357 nan 8.230 nan 0.000 0.457 92 D N 0.402 120.770 120.400 -0.055 0.000 2.398 92 D HA 0.246 4.884 4.640 -0.003 0.000 0.247 92 D C 0.857 177.065 176.300 -0.153 0.000 1.227 92 D CA -0.067 53.876 54.000 -0.096 0.000 0.980 92 D CB 0.912 41.654 40.800 -0.098 0.000 1.106 92 D HN 0.535 nan 8.370 nan 0.000 0.493 93 A N 0.153 122.898 122.820 -0.125 0.000 1.933 93 A HA -0.101 4.218 4.320 -0.003 0.000 0.218 93 A C 2.151 179.642 177.584 -0.155 0.000 1.175 93 A CA 1.317 53.288 52.037 -0.110 0.000 0.628 93 A CB -0.979 18.004 19.000 -0.029 0.000 0.814 93 A HN 0.428 nan 8.150 nan 0.000 0.444 94 V N -0.062 119.696 119.914 -0.259 0.000 2.270 94 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 94 V C 2.607 178.380 176.094 -0.534 0.000 1.043 94 V CA 2.183 64.159 62.300 -0.541 0.000 1.014 94 V CB -0.806 30.561 31.823 -0.761 0.000 0.645 94 V HN 0.523 nan 8.190 nan 0.000 0.447 95 R N -0.302 119.954 120.500 -0.406 0.000 2.096 95 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 95 R C 2.531 178.705 176.300 -0.210 0.000 1.127 95 R CA 1.387 57.297 56.100 -0.317 0.000 0.968 95 R CB -0.367 29.839 30.300 -0.157 0.000 0.861 95 R HN 0.477 nan 8.270 nan 0.000 0.440 96 R N 0.340 120.721 120.500 -0.198 0.000 2.103 96 R HA -0.164 4.174 4.340 -0.003 0.000 0.242 96 R C 2.368 178.634 176.300 -0.056 0.000 1.142 96 R CA 1.617 57.603 56.100 -0.190 0.000 0.960 96 R CB -0.481 29.583 30.300 -0.393 0.000 0.858 96 R HN 0.231 nan 8.270 nan 0.000 0.439 97 A N 1.173 123.925 122.820 -0.114 0.000 1.908 97 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 97 A C 2.384 179.877 177.584 -0.152 0.000 1.181 97 A CA 1.847 53.847 52.037 -0.061 0.000 0.627 97 A CB -0.721 18.326 19.000 0.077 0.000 0.818 97 A HN 0.442 nan 8.150 nan 0.000 0.445 98 A N -0.807 121.789 122.820 -0.373 0.000 1.940 98 A HA -0.053 4.266 4.320 -0.003 0.000 0.219 98 A C 2.131 179.510 177.584 -0.342 0.000 1.176 98 A CA 1.785 53.463 52.037 -0.599 0.000 0.631 98 A CB -0.533 17.550 19.000 -1.528 0.000 0.814 98 A HN 0.639 nan 8.150 nan 0.000 0.446 99 L N -0.265 120.922 121.223 -0.059 0.000 2.109 99 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 99 L C 2.191 179.131 176.870 0.117 0.000 1.086 99 L CA 1.458 56.433 54.840 0.224 0.000 0.760 99 L CB -0.362 41.910 42.059 0.356 0.000 0.910 99 L HN 0.425 nan 8.230 nan 0.000 0.437 100 I N -0.340 120.291 120.570 0.101 0.000 2.286 100 I HA -0.290 3.879 4.170 -0.003 0.000 0.248 100 I C 2.338 178.492 176.117 0.062 0.000 1.115 100 I CA 1.229 62.575 61.300 0.077 0.000 1.392 100 I CB -0.555 37.475 38.000 0.050 0.000 1.065 100 I HN 0.422 nan 8.210 nan 0.000 0.418 101 N N 1.410 120.121 118.700 0.018 0.000 2.069 101 N HA -0.191 4.547 4.740 -0.003 0.000 0.191 101 N C 1.954 177.524 175.510 0.100 0.000 1.031 101 N CA 1.767 54.845 53.050 0.046 0.000 0.852 101 N CB -0.088 38.417 38.487 0.029 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.104 119.504 119.600 0.013 0.000 2.117 102 M HA -0.128 4.350 4.480 -0.003 0.000 0.262 102 M C 2.261 178.514 176.300 -0.078 0.000 1.065 102 M CA 1.095 56.312 55.300 -0.138 0.000 1.114 102 M CB -0.275 32.102 32.600 -0.372 0.000 1.361 102 M HN -0.072 nan 8.290 nan 0.000 0.408 103 V N 0.002 119.912 119.914 -0.007 0.000 2.343 103 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 103 V C 2.157 178.293 176.094 0.069 0.000 1.051 103 V CA 1.898 64.205 62.300 0.011 0.000 1.036 103 V CB -0.769 31.063 31.823 0.015 0.000 0.654 103 V HN 0.377 nan 8.190 nan 0.000 0.451 104 F N 0.522 120.463 119.950 -0.014 0.000 2.171 104 F HA -0.235 4.290 4.527 -0.003 0.000 0.300 104 F C 2.532 178.357 175.800 0.041 0.000 1.090 104 F CA 2.356 60.369 58.000 0.021 0.000 1.293 104 F CB -0.117 38.913 39.000 0.049 0.000 1.013 104 F HN 0.139 nan 8.300 nan 0.000 0.486 105 Q N 0.010 119.982 119.800 0.287 0.000 2.096 105 Q HA -0.134 4.204 4.340 -0.003 0.000 0.197 105 Q C 1.947 178.003 176.000 0.093 0.000 0.964 105 Q CA 1.723 57.661 55.803 0.226 0.000 0.838 105 Q CB -0.036 28.860 28.738 0.263 0.000 0.906 105 Q HN 0.620 nan 8.270 nan 0.000 0.444 106 M N -2.318 117.298 119.600 0.027 0.000 2.313 106 M HA 0.400 4.878 4.480 -0.003 0.000 0.273 106 M C 0.432 176.725 176.300 -0.012 0.000 1.049 106 M CA 0.461 55.765 55.300 0.008 0.000 1.004 106 M CB 1.281 33.871 32.600 -0.017 0.000 1.461 106 M HN 0.104 nan 8.290 nan 0.000 0.514 107 G N 1.750 110.530 108.800 -0.034 0.000 2.787 107 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.685 107 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.685 107 G C -0.088 174.796 174.900 -0.027 0.000 1.437 107 G CA 0.088 45.163 45.100 -0.041 0.000 0.872 107 G HN 0.551 nan 8.290 nan 0.000 0.566 108 E N -0.435 119.751 120.200 -0.023 0.000 2.070 108 E HA -0.196 4.153 4.350 -0.003 0.000 0.197 108 E C 2.767 179.369 176.600 0.004 0.000 1.004 108 E CA 2.184 58.579 56.400 -0.007 0.000 0.805 108 E CB -0.170 29.528 29.700 -0.004 0.000 0.744 108 E HN 0.675 nan 8.360 nan 0.000 0.451 109 T N -0.574 113.980 114.554 -0.000 0.000 2.788 109 T HA -0.111 4.237 4.350 -0.003 0.000 0.268 109 T C 1.863 176.576 174.700 0.022 0.000 1.044 109 T CA 1.040 63.142 62.100 0.003 0.000 1.139 109 T CB -0.547 68.319 68.868 -0.004 0.000 0.867 109 T HN 0.316 nan 8.240 nan 0.000 0.454 110 G N 1.044 109.863 108.800 0.031 0.000 2.418 110 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.217 110 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.217 110 G C 1.651 176.641 174.900 0.150 0.000 1.158 110 G CA 0.808 45.955 45.100 0.077 0.000 0.771 110 G HN 0.457 nan 8.290 nan 0.000 0.545 111 V N 2.154 122.107 119.914 0.064 0.000 2.535 111 V HA -0.078 4.041 4.120 -0.003 0.000 0.246 111 V C 2.536 178.727 176.094 0.160 0.000 1.045 111 V CA 1.801 64.135 62.300 0.056 0.000 1.058 111 V CB -0.119 31.647 31.823 -0.095 0.000 0.689 111 V HN 0.595 nan 8.190 nan 0.000 0.461 112 D N 1.636 122.075 120.400 0.065 0.000 2.315 112 D HA -0.137 4.501 4.640 -0.003 0.000 0.211 112 D C 1.832 178.113 176.300 -0.032 0.000 0.977 112 D CA 1.503 55.504 54.000 0.002 0.000 0.894 112 D CB -0.419 40.362 40.800 -0.031 0.000 0.910 112 D HN 0.400 nan 8.370 nan 0.000 0.490 113 G N -1.476 107.354 108.800 0.050 0.000 2.985 113 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.209 113 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.209 113 G C 0.427 175.266 174.900 -0.102 0.000 1.165 113 G CA -0.407 44.678 45.100 -0.025 0.000 0.776 113 G HN 0.266 nan 8.290 nan 0.000 0.541 114 F N 1.572 121.480 119.950 -0.070 0.000 2.974 114 F HA 0.197 4.722 4.527 -0.004 0.000 0.292 114 F C 2.078 177.844 175.800 -0.057 0.000 1.209 114 F CA -0.367 57.598 58.000 -0.057 0.000 1.366 114 F CB 0.079 39.031 39.000 -0.079 0.000 1.033 114 F HN -0.040 nan 8.300 nan 0.000 0.516 115 T N -0.164 114.401 114.554 0.017 0.000 2.594 115 T HA -0.302 4.046 4.350 -0.003 0.000 0.266 115 T C 1.942 176.649 174.700 0.012 0.000 1.070 115 T CA 2.052 64.154 62.100 0.003 0.000 1.166 115 T CB -0.170 68.674 68.868 -0.040 0.000 0.862 115 T HN 0.335 nan 8.240 nan 0.000 0.436 116 N N 0.950 119.643 118.700 -0.010 0.000 2.166 116 N HA -0.040 4.698 4.740 -0.003 0.000 0.186 116 N C 2.142 177.655 175.510 0.005 0.000 1.019 116 N CA 1.166 54.211 53.050 -0.010 0.000 0.856 116 N CB -0.519 37.953 38.487 -0.025 0.000 0.993 116 N HN 0.360 nan 8.380 nan 0.000 0.426 117 S N 1.175 116.901 115.700 0.043 0.000 2.387 117 S HA 0.081 4.549 4.470 -0.003 0.000 0.226 117 S C 2.157 176.748 174.600 -0.016 0.000 1.026 117 S CA 0.415 58.640 58.200 0.042 0.000 0.972 117 S CB -0.204 63.078 63.200 0.138 0.000 0.814 117 S HN 0.230 nan 8.310 nan 0.000 0.477 118 L N 1.246 122.478 121.223 0.014 0.000 2.046 118 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 118 L C 2.787 179.650 176.870 -0.011 0.000 1.077 118 L CA 1.328 56.166 54.840 -0.003 0.000 0.747 118 L CB -0.469 41.617 42.059 0.045 0.000 0.896 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.310 120.806 120.500 -0.007 0.000 2.081 119 R HA -0.162 4.177 4.340 -0.003 0.000 0.235 119 R C 2.329 178.595 176.300 -0.056 0.000 1.131 119 R CA 1.497 57.584 56.100 -0.021 0.000 0.960 119 R CB -0.133 30.158 30.300 -0.015 0.000 0.856 119 R HN 0.292 nan 8.270 nan 0.000 0.436 120 M N 0.360 119.921 119.600 -0.064 0.000 2.132 120 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 120 M C 2.240 178.445 176.300 -0.158 0.000 1.065 120 M CA 1.514 56.752 55.300 -0.104 0.000 1.122 120 M CB -0.165 32.390 32.600 -0.074 0.000 1.365 120 M HN 0.186 nan 8.290 nan 0.000 0.411 121 L N -0.419 120.739 121.223 -0.109 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.003 0.000 0.208 121 L C 2.660 179.469 176.870 -0.101 0.000 1.077 121 L CA 1.371 56.175 54.840 -0.061 0.000 0.747 121 L CB -0.659 41.372 42.059 -0.047 0.000 0.896 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N -0.197 119.564 119.800 -0.065 0.000 2.135 122 Q HA -0.264 4.074 4.340 -0.003 0.000 0.204 122 Q C 2.073 178.001 176.000 -0.120 0.000 0.981 122 Q CA 1.567 57.341 55.803 -0.047 0.000 0.856 122 Q CB 0.037 28.763 28.738 -0.020 0.000 0.902 122 Q HN 0.573 nan 8.270 nan 0.000 0.425 123 Q N -0.217 119.478 119.800 -0.175 0.000 2.472 123 Q HA -0.031 4.307 4.340 -0.003 0.000 0.208 123 Q C -0.288 175.486 176.000 -0.377 0.000 0.958 123 Q CA 0.318 55.994 55.803 -0.212 0.000 0.932 123 Q CB 0.361 28.995 28.738 -0.173 0.000 1.007 123 Q HN 0.191 nan 8.270 nan 0.000 0.508 124 K N -0.165 119.838 120.400 -0.662 0.000 3.230 124 K HA -0.193 4.125 4.320 -0.003 0.000 0.285 124 K C -0.659 175.103 176.600 -1.397 0.000 1.196 124 K CA 0.514 55.940 56.287 -1.436 0.000 0.838 124 K CB -1.460 30.523 32.500 -0.861 0.000 1.262 124 K HN 0.220 nan 8.250 nan 0.000 0.492 125 R N 0.512 120.527 120.500 -0.809 0.000 3.171 125 R HA 0.112 4.450 4.340 -0.003 0.000 0.241 125 R C 0.751 176.886 176.300 -0.274 0.000 1.421 125 R CA -0.339 55.486 56.100 -0.458 0.000 1.444 125 R CB -0.222 29.932 30.300 -0.242 0.000 1.247 125 R HN 0.263 nan 8.270 nan 0.000 0.636 126 W N 0.770 122.071 121.300 0.000 0.000 2.333 126 W HA -0.200 4.459 4.660 -0.001 0.000 0.316 126 W C 1.244 177.774 176.519 0.018 0.000 1.215 126 W CA 0.648 58.001 57.345 0.014 0.000 1.278 126 W CB -0.136 29.343 29.460 0.031 0.000 1.154 126 W HN 0.386 nan 8.180 nan 0.000 0.486 127 D N 0.198 120.729 120.400 0.218 0.000 2.117 127 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 127 D C 1.797 178.145 176.300 0.081 0.000 0.987 127 D CA 1.681 55.761 54.000 0.132 0.000 0.829 127 D CB -0.358 40.496 40.800 0.090 0.000 0.961 127 D HN 0.170 nan 8.370 nan 0.000 0.460 128 E N 0.367 120.592 120.200 0.041 0.000 2.077 128 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 128 E C 2.025 178.639 176.600 0.024 0.000 0.989 128 E CA 1.167 57.575 56.400 0.013 0.000 0.800 128 E CB -0.234 29.453 29.700 -0.023 0.000 0.746 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.143 123.985 122.820 0.037 0.000 1.933 129 A HA -0.107 4.212 4.320 -0.003 0.000 0.218 129 A C 2.377 180.007 177.584 0.077 0.000 1.175 129 A CA 1.757 53.818 52.037 0.039 0.000 0.628 129 A CB -0.865 18.152 19.000 0.028 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.536 122.354 122.820 0.117 0.000 1.883 130 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 130 A C 2.250 179.874 177.584 0.066 0.000 1.186 130 A CA 1.913 54.028 52.037 0.130 0.000 0.624 130 A CB -1.011 18.073 19.000 0.140 0.000 0.822 130 A HN 0.399 nan 8.150 nan 0.000 0.444 131 V N 1.070 121.005 119.914 0.035 0.000 2.295 131 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 131 V C 2.511 178.598 176.094 -0.011 0.000 1.049 131 V CA 2.176 64.470 62.300 -0.010 0.000 1.024 131 V CB -0.904 30.915 31.823 -0.005 0.000 0.648 131 V HN 0.748 nan 8.190 nan 0.000 0.447 132 N N 0.062 118.775 118.700 0.022 0.000 2.188 132 N HA -0.122 4.616 4.740 -0.003 0.000 0.184 132 N C 1.914 177.485 175.510 0.103 0.000 1.018 132 N CA 1.285 54.357 53.050 0.036 0.000 0.858 132 N CB -0.055 38.451 38.487 0.032 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.859 122.184 121.223 0.169 0.000 2.127 133 L HA -0.126 4.212 4.340 -0.003 0.000 0.211 133 L C 2.433 179.507 176.870 0.340 0.000 1.089 133 L CA 1.180 56.239 54.840 0.365 0.000 0.757 133 L CB -0.347 41.946 42.059 0.389 0.000 0.899 133 L HN 0.178 nan 8.230 nan 0.000 0.434 134 A N -0.551 122.277 122.820 0.014 0.000 2.168 134 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 134 A C 1.315 178.745 177.584 -0.257 0.000 1.152 134 A CA 0.739 52.518 52.037 -0.429 0.000 0.716 134 A CB -0.254 18.219 19.000 -0.877 0.000 0.794 134 A HN 0.282 nan 8.150 nan 0.000 0.465 135 K N 1.679 122.057 120.400 -0.037 0.000 2.758 135 K HA 0.234 4.552 4.320 -0.003 0.000 0.250 135 K C -0.562 176.080 176.600 0.071 0.000 1.268 135 K CA 0.173 56.464 56.287 0.007 0.000 1.228 135 K CB -0.073 32.420 32.500 -0.012 0.000 1.715 135 K HN 0.484 nan 8.250 nan 0.000 0.334 136 S N -1.225 114.582 115.700 0.177 0.000 2.579 136 S HA 0.296 4.765 4.470 -0.003 0.000 0.272 136 S C 0.606 175.378 174.600 0.287 0.000 1.141 136 S CA -1.159 57.183 58.200 0.236 0.000 0.843 136 S CB 2.167 65.669 63.200 0.504 0.000 1.122 136 S HN 0.456 nan 8.310 nan 0.000 0.468 137 R N 0.018 120.660 120.500 0.237 0.000 2.091 137 R HA -0.138 4.201 4.340 -0.003 0.000 0.238 137 R C 1.861 178.351 176.300 0.316 0.000 1.136 137 R CA 2.086 58.319 56.100 0.223 0.000 0.959 137 R CB -0.532 29.874 30.300 0.176 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.689 122.131 121.300 0.237 0.000 2.304 138 W HA -0.324 4.335 4.660 -0.002 0.000 0.315 138 W C 1.881 178.532 176.519 0.220 0.000 1.233 138 W CA 2.048 59.539 57.345 0.244 0.000 1.261 138 W CB -0.917 28.755 29.460 0.353 0.000 1.150 138 W HN 0.236 nan 8.180 nan 0.000 0.494 139 Y N 1.430 121.738 120.300 0.013 0.000 2.200 139 Y HA -0.184 4.364 4.550 -0.003 0.000 0.290 139 Y C 2.188 178.003 175.900 -0.142 0.000 1.137 139 Y CA 2.648 60.582 58.100 -0.277 0.000 1.163 139 Y CB -0.943 37.468 38.460 -0.082 0.000 0.988 139 Y HN 0.006 nan 8.280 nan 0.000 0.518 140 N N -0.555 118.214 118.700 0.116 0.000 2.244 140 N HA -0.177 4.561 4.740 -0.003 0.000 0.183 140 N C 1.661 177.132 175.510 -0.065 0.000 1.016 140 N CA 1.417 54.483 53.050 0.025 0.000 0.866 140 N CB -0.054 38.498 38.487 0.109 0.000 0.980 140 N HN 0.360 nan 8.380 nan 0.000 0.430 141 Q N -0.583 119.197 119.800 -0.034 0.000 2.123 141 Q HA 0.050 4.388 4.340 -0.003 0.000 0.196 141 Q C 0.587 176.530 176.000 -0.095 0.000 0.958 141 Q CA 1.127 56.910 55.803 -0.034 0.000 0.841 141 Q CB -0.098 28.664 28.738 0.040 0.000 0.915 141 Q HN 0.438 nan 8.270 nan 0.000 0.455 142 T N -1.816 112.633 114.554 -0.174 0.000 3.466 142 T HA 0.302 4.651 4.350 -0.003 0.000 0.297 142 T C -2.326 172.138 174.700 -0.394 0.000 1.640 142 T CA -1.633 60.344 62.100 -0.204 0.000 1.631 142 T CB 1.224 70.040 68.868 -0.087 0.000 0.928 142 T HN -0.116 nan 8.240 nan 0.000 0.688 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.157 178.168 177.300 -0.481 0.000 1.153 143 P CA 1.244 63.928 63.100 -0.694 0.000 0.853 143 P CB 0.071 31.411 31.700 -0.601 0.000 0.788 144 N N -0.555 117.971 118.700 -0.291 0.000 2.084 144 N HA -0.138 4.601 4.740 -0.003 0.000 0.190 144 N C 2.126 177.530 175.510 -0.178 0.000 1.030 144 N CA 0.699 53.629 53.050 -0.199 0.000 0.849 144 N CB -0.359 38.044 38.487 -0.139 0.000 1.012 144 N HN 0.068 nan 8.380 nan 0.000 0.423 145 R N 1.082 121.489 120.500 -0.156 0.000 2.066 145 R HA -0.043 4.295 4.340 -0.003 0.000 0.232 145 R C 2.178 178.415 176.300 -0.106 0.000 1.131 145 R CA 1.349 57.406 56.100 -0.070 0.000 0.955 145 R CB -0.255 30.060 30.300 0.025 0.000 0.851 145 R HN 0.186 nan 8.270 nan 0.000 0.432 146 A N 1.472 124.056 122.820 -0.394 0.000 1.908 146 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 146 A C 2.029 179.475 177.584 -0.229 0.000 1.181 146 A CA 1.779 53.376 52.037 -0.733 0.000 0.627 146 A CB -0.403 17.710 19.000 -1.479 0.000 0.818 146 A HN 0.377 nan 8.150 nan 0.000 0.445 147 K N -0.697 119.612 120.400 -0.151 0.000 2.103 147 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 147 K C 2.320 178.920 176.600 -0.000 0.000 1.048 147 K CA 1.534 57.824 56.287 0.004 0.000 0.930 147 K CB -0.202 32.282 32.500 -0.027 0.000 0.716 147 K HN 0.422 nan 8.250 nan 0.000 0.444 148 R N 0.404 120.865 120.500 -0.065 0.000 2.073 148 R HA -0.095 4.243 4.340 -0.003 0.000 0.234 148 R C 2.339 178.685 176.300 0.077 0.000 1.134 148 R CA 1.271 57.301 56.100 -0.117 0.000 0.952 148 R CB -0.445 29.621 30.300 -0.389 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.443 121.468 119.914 0.185 0.000 2.343 149 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 149 V C 2.283 178.504 176.094 0.213 0.000 1.051 149 V CA 1.671 64.114 62.300 0.238 0.000 1.036 149 V CB -0.381 31.700 31.823 0.431 0.000 0.654 149 V HN 0.273 nan 8.190 nan 0.000 0.451 150 I N -0.025 120.744 120.570 0.331 0.000 2.208 150 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 150 I C 2.550 178.808 176.117 0.235 0.000 1.097 150 I CA 1.909 63.436 61.300 0.379 0.000 1.363 150 I CB -0.602 37.582 38.000 0.306 0.000 1.051 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.057 114.575 114.554 0.130 0.000 2.788 151 T HA -0.166 4.183 4.350 -0.003 0.000 0.268 151 T C 1.872 176.581 174.700 0.016 0.000 1.044 151 T CA 1.961 64.100 62.100 0.065 0.000 1.139 151 T CB -0.299 68.586 68.868 0.028 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.331 115.882 114.554 -0.006 0.000 2.746 152 T HA 0.007 4.356 4.350 -0.003 0.000 0.267 152 T C 1.589 176.156 174.700 -0.221 0.000 1.039 152 T CA 1.042 63.047 62.100 -0.157 0.000 1.142 152 T CB -0.496 68.257 68.868 -0.191 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.813 120.708 119.950 -0.091 0.000 2.206 153 F HA 0.055 4.580 4.527 -0.002 0.000 0.298 153 F C 2.790 178.468 175.800 -0.203 0.000 1.090 153 F CA 0.604 58.525 58.000 -0.131 0.000 1.323 153 F CB -0.047 38.983 39.000 0.050 0.000 1.028 153 F HN -0.054 nan 8.300 nan 0.000 0.492 154 R N 0.125 120.698 120.500 0.121 0.000 2.075 154 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 154 R C 2.099 178.333 176.300 -0.109 0.000 1.126 154 R CA 1.965 58.112 56.100 0.079 0.000 0.963 154 R CB -0.315 30.052 30.300 0.112 0.000 0.858 154 R HN 0.335 nan 8.270 nan 0.000 0.435 155 T N -4.759 109.697 114.554 -0.163 0.000 3.015 155 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 155 T C 1.271 175.785 174.700 -0.310 0.000 1.057 155 T CA 0.486 62.471 62.100 -0.192 0.000 1.066 155 T CB 0.773 69.575 68.868 -0.110 0.000 0.959 155 T HN 0.350 nan 8.240 nan 0.000 0.488 156 G N 1.893 110.447 108.800 -0.409 0.000 2.168 156 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.257 156 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.257 156 G C 0.240 174.902 174.900 -0.397 0.000 0.997 156 G CA 0.839 45.663 45.100 -0.459 0.000 0.708 156 G HN 1.253 nan 8.290 nan 0.000 0.520 157 T N -4.532 109.816 114.554 -0.343 0.000 2.888 157 T HA 0.586 4.935 4.350 -0.003 0.000 0.288 157 T C 0.288 174.798 174.700 -0.318 0.000 1.063 157 T CA -0.572 61.354 62.100 -0.290 0.000 1.010 157 T CB 1.370 70.176 68.868 -0.102 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.456 121.758 121.300 0.003 0.000 3.305 158 W HA 0.276 4.935 4.660 -0.002 0.000 0.392 158 W C 0.808 177.387 176.519 0.099 0.000 1.121 158 W CA -0.591 56.793 57.345 0.065 0.000 1.909 158 W CB -0.006 29.476 29.460 0.036 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 0.869 121.390 120.400 0.202 0.000 2.158 159 D HA -0.212 4.427 4.640 -0.003 0.000 0.197 159 D C 2.226 178.590 176.300 0.107 0.000 0.995 159 D CA 1.725 55.806 54.000 0.135 0.000 0.846 159 D CB -0.483 40.353 40.800 0.060 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.635 122.235 122.820 0.083 0.000 2.121 160 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 160 A C 1.334 178.776 177.584 -0.238 0.000 1.154 160 A CA 0.821 52.805 52.037 -0.088 0.000 0.679 160 A CB -0.516 18.387 19.000 -0.161 0.000 0.795 160 A HN 0.277 nan 8.150 nan 0.000 0.458 161 Y N -1.040 119.326 120.300 0.110 0.000 2.467 161 Y HA 0.202 4.751 4.550 -0.003 0.000 0.250 161 Y C 1.899 177.829 175.900 0.051 0.000 1.155 161 Y CA 0.297 58.450 58.100 0.088 0.000 1.249 161 Y CB 0.376 38.919 38.460 0.138 0.000 1.146 161 Y HN 0.174 nan 8.280 nan 0.000 0.524 162 K N -0.148 120.352 120.400 0.166 0.000 2.365 162 K HA -0.045 4.273 4.320 -0.003 0.000 0.197 162 K C 1.267 177.898 176.600 0.052 0.000 1.042 162 K CA 0.399 56.749 56.287 0.104 0.000 0.987 162 K CB 0.096 32.660 32.500 0.107 0.000 0.779 162 K HN 0.195 nan 8.250 nan 0.000 0.484 163 N N 0.663 119.383 118.700 0.034 0.000 2.028 163 N HA -0.107 4.631 4.740 -0.003 0.000 0.194 163 N C 0.456 175.969 175.510 0.004 0.000 1.050 163 N CA 0.954 54.007 53.050 0.004 0.000 0.848 163 N CB -0.241 38.228 38.487 -0.028 0.000 1.038 163 N HN -0.067 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.226 121.223 0.005 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.846 54.840 0.010 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502