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 199l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEMA 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 0.000 175.776 176.300 -0.873 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.697 32.600 -1.505 0.000 1.302 2 N N 1.207 119.445 118.700 -0.770 0.000 3.020 2 N HA 0.419 5.159 4.740 0.001 0.000 0.248 2 N C -0.201 175.149 175.510 -0.266 0.000 1.480 2 N CA -0.590 52.242 53.050 -0.364 0.000 0.874 2 N CB 0.275 38.710 38.487 -0.087 0.000 1.433 2 N HN 0.642 nan 8.380 nan 0.000 0.530 3 I N -0.217 120.306 120.570 -0.077 0.000 2.194 3 I HA -0.062 4.108 4.170 0.001 0.000 0.246 3 I C 1.153 177.110 176.117 -0.266 0.000 1.093 3 I CA 1.550 62.745 61.300 -0.176 0.000 1.355 3 I CB -0.493 37.360 38.000 -0.246 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.898 120.762 119.950 -0.144 0.000 2.113 4 F HA -0.152 4.376 4.527 0.001 0.000 0.297 4 F C 2.531 178.367 175.800 0.061 0.000 1.103 4 F CA 1.854 59.808 58.000 -0.077 0.000 1.248 4 F CB -0.754 38.175 39.000 -0.120 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.128 120.140 120.200 0.113 0.000 2.110 5 E HA -0.258 4.092 4.350 0.001 0.000 0.193 5 E C 2.208 178.756 176.600 -0.086 0.000 0.988 5 E CA 1.270 57.667 56.400 -0.005 0.000 0.804 5 E CB -0.286 29.329 29.700 -0.140 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.722 120.188 119.600 -0.223 0.000 2.065 6 M HA -0.211 4.269 4.480 0.001 0.000 0.259 6 M C 2.105 178.329 176.300 -0.127 0.000 1.069 6 M CA 1.607 56.700 55.300 -0.346 0.000 1.110 6 M CB -0.030 32.332 32.600 -0.395 0.000 1.328 6 M HN 0.123 nan 8.290 nan 0.000 0.405 7 L N -0.322 120.857 121.223 -0.072 0.000 2.141 7 L HA -0.178 4.162 4.340 0.001 0.000 0.209 7 L C 2.611 179.450 176.870 -0.051 0.000 1.094 7 L CA 0.936 55.736 54.840 -0.067 0.000 0.763 7 L CB -0.584 41.368 42.059 -0.178 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.870 121.375 120.500 0.010 0.000 2.120 8 R HA -0.120 4.220 4.340 0.001 0.000 0.234 8 R C 1.964 178.242 176.300 -0.037 0.000 1.123 8 R CA 1.551 57.591 56.100 -0.099 0.000 0.975 8 R CB -0.477 29.822 30.300 -0.002 0.000 0.866 8 R HN 0.286 nan 8.270 nan 0.000 0.446 9 I N 0.315 120.901 120.570 0.027 0.000 2.286 9 I HA -0.208 3.962 4.170 0.001 0.000 0.245 9 I C 1.361 177.535 176.117 0.094 0.000 1.104 9 I CA 1.413 62.761 61.300 0.080 0.000 1.397 9 I CB -0.259 37.848 38.000 0.178 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.450 120.928 120.400 0.130 0.000 2.183 10 D HA -0.125 4.516 4.640 0.001 0.000 0.203 10 D C 2.036 178.388 176.300 0.088 0.000 0.969 10 D CA 1.059 55.139 54.000 0.134 0.000 0.842 10 D CB -0.023 40.889 40.800 0.187 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N 0.026 120.253 120.200 0.046 0.000 2.364 11 E HA 0.218 4.568 4.350 0.001 0.000 0.196 11 E C 1.373 177.980 176.600 0.013 0.000 0.990 11 E CA 0.450 56.889 56.400 0.065 0.000 0.886 11 E CB 0.768 30.512 29.700 0.074 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.642 110.420 108.800 -0.038 0.000 2.741 12 G HA2 -0.224 3.736 3.960 0.001 0.000 0.222 12 G HA3 -0.224 3.736 3.960 0.001 0.000 0.222 12 G C -0.921 173.925 174.900 -0.090 0.000 1.364 12 G CA -0.118 44.942 45.100 -0.066 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.555 13 L N -0.229 120.939 121.223 -0.091 0.000 2.439 13 L HA 0.884 5.224 4.340 0.001 0.000 0.270 13 L C -0.134 176.696 176.870 -0.067 0.000 0.972 13 L CA -0.628 54.171 54.840 -0.069 0.000 0.836 13 L CB 1.720 43.742 42.059 -0.062 0.000 1.255 13 L HN 0.805 nan 8.230 nan 0.000 0.404 14 R N 5.090 125.577 120.500 -0.022 0.000 2.575 14 R HA 0.503 4.844 4.340 0.001 0.000 0.293 14 R C 0.030 176.387 176.300 0.095 0.000 0.983 14 R CA -0.696 55.393 56.100 -0.019 0.000 0.887 14 R CB 1.931 32.111 30.300 -0.198 0.000 1.184 14 R HN 0.727 nan 8.270 nan 0.000 0.445 15 L N 1.278 122.541 121.223 0.068 0.000 2.592 15 L HA 0.180 4.520 4.340 0.001 0.000 0.227 15 L C 0.486 177.413 176.870 0.094 0.000 1.127 15 L CA 0.318 55.203 54.840 0.076 0.000 0.884 15 L CB -0.168 41.916 42.059 0.042 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.821 121.297 120.400 0.126 0.000 2.267 16 K HA 0.438 4.759 4.320 0.001 0.000 0.246 16 K C -0.396 176.332 176.600 0.213 0.000 0.954 16 K CA -0.583 55.782 56.287 0.129 0.000 0.824 16 K CB 1.224 33.785 32.500 0.101 0.000 1.167 16 K HN -0.113 nan 8.250 nan 0.000 0.431 17 I N 4.761 125.424 120.570 0.154 0.000 2.845 17 I HA -0.006 4.164 4.170 0.001 0.000 0.296 17 I C -0.188 176.087 176.117 0.264 0.000 1.216 17 I CA 0.605 61.996 61.300 0.151 0.000 1.438 17 I CB -0.150 37.883 38.000 0.054 0.000 1.342 17 I HN 0.688 nan 8.210 nan 0.000 0.577 18 Y N 4.707 125.110 120.300 0.173 0.000 2.715 18 Y HA 0.634 5.185 4.550 0.000 0.000 0.331 18 Y C -1.229 174.767 175.900 0.159 0.000 1.197 18 Y CA -1.541 56.649 58.100 0.150 0.000 1.079 18 Y CB 0.963 39.475 38.460 0.087 0.000 1.298 18 Y HN 0.224 nan 8.280 nan 0.000 0.477 19 K N 2.145 122.648 120.400 0.172 0.000 2.182 19 K HA 0.218 4.538 4.320 0.001 0.000 0.262 19 K C -0.998 175.667 176.600 0.108 0.000 0.957 19 K CA -0.766 55.500 56.287 -0.036 0.000 0.842 19 K CB 1.507 33.947 32.500 -0.100 0.000 1.099 19 K HN 0.881 nan 8.250 nan 0.000 0.438 20 D N 0.545 120.935 120.400 -0.016 0.000 2.398 20 D HA -0.057 4.583 4.640 0.001 0.000 0.264 20 D C 1.120 177.434 176.300 0.022 0.000 1.263 20 D CA -0.154 53.909 54.000 0.104 0.000 1.037 20 D CB -0.024 40.823 40.800 0.079 0.000 1.101 20 D HN 0.550 nan 8.370 nan 0.000 0.551 21 T N -3.031 111.544 114.554 0.034 0.000 2.929 21 T HA -0.122 4.228 4.350 0.001 0.000 0.271 21 T C 1.064 175.705 174.700 -0.098 0.000 1.085 21 T CA 0.887 62.979 62.100 -0.013 0.000 1.125 21 T CB -0.242 68.638 68.868 0.019 0.000 0.874 21 T HN 0.437 nan 8.240 nan 0.000 0.494 22 E N 0.934 121.014 120.200 -0.200 0.000 2.479 22 E HA 0.259 4.609 4.350 0.001 0.000 0.193 22 E C 1.533 177.748 176.600 -0.642 0.000 1.049 22 E CA 0.488 56.647 56.400 -0.403 0.000 0.870 22 E CB 0.235 29.645 29.700 -0.484 0.000 0.944 22 E HN 0.732 nan 8.360 nan 0.000 0.492 23 G N 1.232 109.743 108.800 -0.482 0.000 2.141 23 G HA2 -0.247 3.713 3.960 0.001 0.000 0.231 23 G HA3 -0.247 3.713 3.960 0.001 0.000 0.231 23 G C -0.289 174.335 174.900 -0.460 0.000 0.984 23 G CA -0.182 44.669 45.100 -0.416 0.000 0.660 23 G HN 0.124 nan 8.290 nan 0.000 0.525 24 Y N -0.293 119.885 120.300 -0.202 0.000 2.320 24 Y HA 0.645 5.196 4.550 0.000 0.000 0.324 24 Y C 0.794 176.509 175.900 -0.309 0.000 1.190 24 Y CA -2.055 55.891 58.100 -0.257 0.000 1.215 24 Y CB 0.402 38.783 38.460 -0.133 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.201 121.559 120.300 0.096 0.000 2.632 25 Y HA 0.252 4.802 4.550 0.000 0.000 0.329 25 Y C 0.673 176.487 175.900 -0.144 0.000 1.174 25 Y CA 0.228 58.297 58.100 -0.051 0.000 1.469 25 Y CB 0.118 38.565 38.460 -0.022 0.000 1.242 25 Y HN 0.511 nan 8.280 nan 0.000 0.540 26 T N 4.392 118.832 114.554 -0.191 0.000 2.841 26 T HA 0.721 5.072 4.350 0.001 0.000 0.296 26 T C -1.272 173.190 174.700 -0.398 0.000 1.166 26 T CA -0.722 61.164 62.100 -0.357 0.000 1.007 26 T CB 2.097 70.594 68.868 -0.618 0.000 1.253 26 T HN 0.513 nan 8.240 nan 0.000 0.511 27 I N -0.509 120.014 120.570 -0.079 0.000 3.093 27 I HA 0.565 4.735 4.170 0.001 0.000 0.308 27 I C 0.573 176.860 176.117 0.282 0.000 1.303 27 I CA 0.336 61.730 61.300 0.157 0.000 0.975 27 I CB 1.611 39.691 38.000 0.135 0.000 1.286 27 I HN 0.916 nan 8.210 nan 0.000 0.459 28 G N 4.604 113.571 108.800 0.279 0.000 2.561 28 G HA2 -0.289 3.671 3.960 0.001 0.000 0.289 28 G HA3 -0.289 3.671 3.960 0.001 0.000 0.289 28 G C -0.052 174.951 174.900 0.171 0.000 1.169 28 G CA 0.385 45.594 45.100 0.183 0.000 0.980 28 G HN 0.737 nan 8.290 nan 0.000 0.550 29 I N 2.801 123.426 120.570 0.092 0.000 2.325 29 I HA 0.466 4.636 4.170 0.001 0.000 0.285 29 I C 1.448 177.685 176.117 0.199 0.000 1.128 29 I CA 0.849 62.119 61.300 -0.050 0.000 1.261 29 I CB 0.134 37.756 38.000 -0.630 0.000 1.529 29 I HN 1.740 nan 8.210 nan 0.000 0.557 30 G N 2.695 111.676 108.800 0.301 0.000 2.198 30 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 30 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 30 G C 0.186 175.239 174.900 0.255 0.000 1.025 30 G CA 0.051 45.364 45.100 0.355 0.000 0.769 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N -0.348 118.810 119.070 0.148 0.000 2.934 31 H HA 0.513 5.069 4.556 0.000 0.000 0.273 31 H C 0.691 176.015 175.328 -0.007 0.000 1.121 31 H CA -0.773 55.309 56.048 0.056 0.000 1.451 31 H CB 0.371 30.186 29.762 0.089 0.000 1.469 31 H HN 0.379 nan 8.280 nan 0.000 0.476 32 L N 5.641 126.600 121.223 -0.439 0.000 2.462 32 L HA 0.065 4.405 4.340 0.001 0.000 0.272 32 L C -0.146 176.528 176.870 -0.326 0.000 1.166 32 L CA 0.467 55.128 54.840 -0.298 0.000 0.880 32 L CB 0.288 42.204 42.059 -0.240 0.000 1.142 32 L HN 0.860 nan 8.230 nan 0.000 0.473 33 L N 3.044 124.201 121.223 -0.109 0.000 2.200 33 L HA 0.260 4.600 4.340 0.001 0.000 0.200 33 L C 0.809 177.655 176.870 -0.039 0.000 1.072 33 L CA 0.696 55.522 54.840 -0.023 0.000 0.787 33 L CB -0.035 42.060 42.059 0.060 0.000 0.957 33 L HN 0.785 nan 8.230 nan 0.000 0.459 34 T N -1.893 112.647 114.554 -0.023 0.000 2.886 34 T HA 0.210 4.560 4.350 0.001 0.000 0.330 34 T C -0.287 174.338 174.700 -0.126 0.000 1.488 34 T CA -0.638 61.431 62.100 -0.052 0.000 1.054 34 T CB 1.629 70.510 68.868 0.022 0.000 1.348 34 T HN -0.037 nan 8.240 nan 0.000 0.489 35 K N 1.066 121.310 120.400 -0.261 0.000 2.379 35 K HA 0.172 4.492 4.320 0.001 0.000 0.194 35 K C 1.012 177.542 176.600 -0.117 0.000 1.031 35 K CA -0.043 55.940 56.287 -0.507 0.000 1.037 35 K CB 0.342 32.438 32.500 -0.673 0.000 0.824 35 K HN 0.517 nan 8.250 nan 0.000 0.516 36 S N 1.840 117.535 115.700 -0.009 0.000 2.572 36 S HA 0.078 4.548 4.470 0.001 0.000 0.279 36 S C -1.814 172.896 174.600 0.183 0.000 1.341 36 S CA -1.199 57.045 58.200 0.074 0.000 1.043 36 S CB 0.748 63.984 63.200 0.059 0.000 0.887 36 S HN -0.073 nan 8.310 nan 0.000 0.516 37 P HA 0.098 nan 4.420 nan 0.000 0.237 37 P C 0.007 177.476 177.300 0.281 0.000 1.178 37 P CA 0.299 63.511 63.100 0.186 0.000 0.766 37 P CB 0.009 31.774 31.700 0.108 0.000 0.876 38 S N 0.220 116.051 115.700 0.218 0.000 2.452 38 S HA 0.206 4.676 4.470 0.001 0.000 0.284 38 S C 1.023 175.613 174.600 -0.016 0.000 1.171 38 S CA -0.700 57.573 58.200 0.121 0.000 1.064 38 S CB 0.193 63.421 63.200 0.048 0.000 0.967 38 S HN -0.148 nan 8.310 nan 0.000 0.484 39 L N 6.016 127.155 121.223 -0.141 0.000 2.127 39 L HA -0.043 4.297 4.340 0.001 0.000 0.211 39 L C 1.860 178.556 176.870 -0.291 0.000 1.089 39 L CA 1.851 56.407 54.840 -0.473 0.000 0.757 39 L CB -0.669 41.222 42.059 -0.280 0.000 0.899 39 L HN 0.718 nan 8.230 nan 0.000 0.434 40 N N -0.200 118.414 118.700 -0.142 0.000 2.216 40 N HA -0.079 4.661 4.740 0.001 0.000 0.183 40 N C 1.816 177.274 175.510 -0.086 0.000 1.017 40 N CA 1.284 54.276 53.050 -0.096 0.000 0.861 40 N CB -0.209 38.248 38.487 -0.051 0.000 0.986 40 N HN 0.488 nan 8.380 nan 0.000 0.428 41 A N 1.428 124.206 122.820 -0.070 0.000 1.933 41 A HA 0.021 4.342 4.320 0.001 0.000 0.218 41 A C 2.400 179.945 177.584 -0.064 0.000 1.175 41 A CA 1.751 53.762 52.037 -0.044 0.000 0.628 41 A CB -0.614 18.381 19.000 -0.010 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.444 42 A N -0.391 122.347 122.820 -0.136 0.000 1.930 42 A HA -0.120 4.201 4.320 0.001 0.000 0.217 42 A C 2.093 179.607 177.584 -0.117 0.000 1.175 42 A CA 1.798 53.746 52.037 -0.148 0.000 0.627 42 A CB -0.360 18.415 19.000 -0.375 0.000 0.815 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 K N -0.330 119.987 120.400 -0.138 0.000 2.097 43 K HA -0.094 4.226 4.320 0.001 0.000 0.205 43 K C 2.433 179.004 176.600 -0.048 0.000 1.050 43 K CA 1.326 57.561 56.287 -0.087 0.000 0.938 43 K CB -0.139 32.309 32.500 -0.086 0.000 0.718 43 K HN 0.501 nan 8.250 nan 0.000 0.442 44 S N 0.831 116.505 115.700 -0.045 0.000 2.383 44 S HA -0.128 4.342 4.470 0.001 0.000 0.227 44 S C 1.762 176.354 174.600 -0.013 0.000 1.026 44 S CA 1.012 59.197 58.200 -0.025 0.000 0.981 44 S CB -0.085 63.101 63.200 -0.023 0.000 0.818 44 S HN 0.171 nan 8.310 nan 0.000 0.472 45 E N 1.042 121.235 120.200 -0.012 0.000 2.077 45 E HA -0.105 4.246 4.350 0.001 0.000 0.193 45 E C 2.081 178.695 176.600 0.022 0.000 0.989 45 E CA 0.985 57.391 56.400 0.009 0.000 0.800 45 E CB -0.697 29.013 29.700 0.016 0.000 0.746 45 E HN 0.507 nan 8.360 nan 0.000 0.452 46 L N 2.006 123.237 121.223 0.014 0.000 2.012 46 L HA -0.190 4.150 4.340 0.001 0.000 0.210 46 L C 1.520 178.392 176.870 0.003 0.000 1.073 46 L CA 1.990 56.841 54.840 0.018 0.000 0.748 46 L CB -0.602 41.460 42.059 0.006 0.000 0.891 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.398 120.000 120.400 -0.003 0.000 2.144 47 D HA -0.226 4.414 4.640 0.001 0.000 0.199 47 D C 2.145 178.443 176.300 -0.004 0.000 0.984 47 D CA 1.479 55.475 54.000 -0.005 0.000 0.834 47 D CB -0.095 40.700 40.800 -0.008 0.000 0.955 47 D HN 0.449 nan 8.370 nan 0.000 0.465 48 K N 0.643 121.043 120.400 -0.000 0.000 2.097 48 K HA -0.044 4.276 4.320 0.001 0.000 0.205 48 K C 1.933 178.536 176.600 0.004 0.000 1.050 48 K CA 1.239 57.527 56.287 0.003 0.000 0.938 48 K CB 0.001 32.505 32.500 0.006 0.000 0.718 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.907 123.730 122.820 0.006 0.000 1.929 49 A HA -0.053 4.267 4.320 0.001 0.000 0.216 49 A C 1.936 179.502 177.584 -0.029 0.000 1.176 49 A CA 1.052 53.084 52.037 -0.009 0.000 0.628 49 A CB -0.247 18.744 19.000 -0.015 0.000 0.816 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 I N -1.521 119.034 120.570 -0.024 0.000 3.035 50 I HA 0.127 4.298 4.170 0.001 0.000 0.271 50 I C 1.746 177.856 176.117 -0.012 0.000 1.190 50 I CA 1.322 62.608 61.300 -0.022 0.000 1.472 50 I CB -1.270 36.720 38.000 -0.017 0.000 1.116 50 I HN 0.523 nan 8.210 nan 0.000 0.443 51 G N 2.770 111.565 108.800 -0.008 0.000 2.142 51 G HA2 -0.240 3.720 3.960 0.001 0.000 0.225 51 G HA3 -0.240 3.720 3.960 0.001 0.000 0.225 51 G C 0.333 175.230 174.900 -0.005 0.000 1.015 51 G CA 0.379 45.476 45.100 -0.005 0.000 0.716 51 G HN 0.606 nan 8.290 nan 0.000 0.508 52 R N -1.989 118.508 120.500 -0.005 0.000 2.712 52 R HA 0.484 4.825 4.340 0.001 0.000 0.272 52 R C -1.043 175.254 176.300 -0.004 0.000 1.032 52 R CA -0.905 55.193 56.100 -0.004 0.000 0.874 52 R CB 0.220 30.518 30.300 -0.003 0.000 1.256 52 R HN 0.029 nan 8.270 nan 0.000 0.468 53 N N 0.740 119.437 118.700 -0.004 0.000 2.402 53 N HA 0.021 4.761 4.740 0.001 0.000 0.259 53 N C 0.784 176.291 175.510 -0.004 0.000 1.167 53 N CA 0.331 53.378 53.050 -0.005 0.000 0.949 53 N CB 1.193 39.677 38.487 -0.005 0.000 1.212 53 N HN 0.673 nan 8.380 nan 0.000 0.493 54 T N 0.533 115.084 114.554 -0.005 0.000 3.014 54 T HA -0.044 4.307 4.350 0.001 0.000 0.263 54 T C 0.967 175.666 174.700 -0.002 0.000 1.078 54 T CA 0.641 62.739 62.100 -0.002 0.000 1.135 54 T CB -0.326 68.542 68.868 -0.000 0.000 0.895 54 T HN 0.713 nan 8.240 nan 0.000 0.480 55 N N 0.475 119.171 118.700 -0.006 0.000 2.782 55 N HA -0.184 4.556 4.740 0.001 0.000 0.251 55 N C 1.047 176.555 175.510 -0.003 0.000 1.101 55 N CA 1.414 54.461 53.050 -0.005 0.000 0.764 55 N CB -1.677 36.809 38.487 -0.001 0.000 1.122 55 N HN 1.138 nan 8.380 nan 0.000 0.561 56 G N -2.401 106.396 108.800 -0.006 0.000 2.189 56 G HA2 -0.263 3.697 3.960 0.001 0.000 0.267 56 G HA3 -0.263 3.697 3.960 0.001 0.000 0.267 56 G C 0.046 174.959 174.900 0.023 0.000 0.975 56 G CA 0.644 45.744 45.100 -0.000 0.000 0.644 56 G HN 1.042 nan 8.290 nan 0.000 0.537 57 V N 1.892 121.818 119.914 0.021 0.000 2.604 57 V HA 0.798 4.918 4.120 0.001 0.000 0.305 57 V C 0.566 176.676 176.094 0.025 0.000 1.043 57 V CA -0.452 61.866 62.300 0.030 0.000 0.888 57 V CB 1.844 33.681 31.823 0.024 0.000 0.995 57 V HN 0.684 nan 8.190 nan 0.000 0.429 58 I N 0.781 121.371 120.570 0.033 0.000 3.206 58 I HA 0.892 5.063 4.170 0.001 0.000 0.313 58 I C 0.163 176.295 176.117 0.025 0.000 1.103 58 I CA -0.605 60.710 61.300 0.026 0.000 0.985 58 I CB 2.553 40.569 38.000 0.027 0.000 1.240 58 I HN 0.662 nan 8.210 nan 0.000 0.464 59 T N -0.985 113.581 114.554 0.020 0.000 2.912 59 T HA 0.322 4.672 4.350 0.001 0.000 0.280 59 T C 0.740 175.454 174.700 0.022 0.000 0.989 59 T CA -0.502 61.609 62.100 0.018 0.000 0.995 59 T CB 1.886 70.762 68.868 0.013 0.000 1.077 59 T HN 0.900 nan 8.240 nan 0.000 0.531 60 K N 0.295 120.707 120.400 0.020 0.000 2.063 60 K HA -0.170 4.150 4.320 0.001 0.000 0.208 60 K C 1.577 178.194 176.600 0.029 0.000 1.048 60 K CA 1.955 58.255 56.287 0.022 0.000 0.928 60 K CB -0.437 32.072 32.500 0.015 0.000 0.713 60 K HN 0.701 nan 8.250 nan 0.000 0.442 61 D N 0.255 120.669 120.400 0.022 0.000 2.117 61 D HA -0.132 4.508 4.640 0.001 0.000 0.197 61 D C 1.583 177.900 176.300 0.030 0.000 0.987 61 D CA 1.298 55.312 54.000 0.023 0.000 0.829 61 D CB 0.164 40.971 40.800 0.012 0.000 0.961 61 D HN 0.326 nan 8.370 nan 0.000 0.460 62 E N -0.012 120.202 120.200 0.024 0.000 2.072 62 E HA -0.129 4.222 4.350 0.001 0.000 0.191 62 E C 2.114 178.733 176.600 0.033 0.000 0.985 62 E CA 0.876 57.288 56.400 0.020 0.000 0.801 62 E CB -0.084 29.623 29.700 0.011 0.000 0.750 62 E HN 0.240 nan 8.360 nan 0.000 0.452 63 A N 1.486 124.334 122.820 0.046 0.000 1.908 63 A HA -0.259 4.061 4.320 0.001 0.000 0.218 63 A C 1.906 179.568 177.584 0.129 0.000 1.181 63 A CA 1.604 53.683 52.037 0.070 0.000 0.627 63 A CB -0.429 18.606 19.000 0.059 0.000 0.818 63 A HN 0.180 nan 8.150 nan 0.000 0.445 64 E N -0.662 119.615 120.200 0.129 0.000 2.150 64 E HA -0.178 4.173 4.350 0.001 0.000 0.193 64 E C 2.040 178.754 176.600 0.191 0.000 0.985 64 E CA 1.243 57.766 56.400 0.205 0.000 0.814 64 E CB -0.099 29.682 29.700 0.134 0.000 0.752 64 E HN 0.693 nan 8.360 nan 0.000 0.466 65 K N 1.306 121.770 120.400 0.108 0.000 2.026 65 K HA -0.130 4.190 4.320 0.001 0.000 0.208 65 K C 2.077 178.735 176.600 0.096 0.000 1.048 65 K CA 0.927 57.259 56.287 0.076 0.000 0.929 65 K CB -0.067 32.453 32.500 0.034 0.000 0.713 65 K HN 0.040 nan 8.250 nan 0.000 0.439 66 L N 0.168 121.437 121.223 0.077 0.000 2.042 66 L HA -0.178 4.162 4.340 0.001 0.000 0.210 66 L C 2.450 179.467 176.870 0.245 0.000 1.076 66 L CA 1.115 55.977 54.840 0.035 0.000 0.749 66 L CB -0.533 41.444 42.059 -0.137 0.000 0.893 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.447 121.489 119.950 0.153 0.000 2.102 67 F HA -0.215 4.312 4.527 0.001 0.000 0.298 67 F C 2.451 178.439 175.800 0.312 0.000 1.105 67 F CA 1.446 59.608 58.000 0.271 0.000 1.239 67 F CB -0.579 38.569 39.000 0.248 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.559 119.399 118.700 0.234 0.000 2.104 68 N HA -0.208 4.532 4.740 0.001 0.000 0.190 68 N C 1.863 177.454 175.510 0.135 0.000 1.024 68 N CA 1.710 54.857 53.050 0.163 0.000 0.853 68 N CB -0.570 37.968 38.487 0.084 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.267 120.145 119.800 0.129 0.000 2.084 69 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 69 Q C 1.132 177.204 176.000 0.120 0.000 0.978 69 Q CA 1.097 56.961 55.803 0.101 0.000 0.844 69 Q CB -0.001 28.785 28.738 0.080 0.000 0.898 69 Q HN 0.340 nan 8.270 nan 0.000 0.426 70 D N -0.103 120.417 120.400 0.199 0.000 2.117 70 D HA -0.109 4.532 4.640 0.001 0.000 0.198 70 D C 1.981 178.413 176.300 0.220 0.000 0.982 70 D CA 0.830 54.961 54.000 0.219 0.000 0.828 70 D CB -0.104 40.900 40.800 0.341 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 0.960 120.970 119.914 0.161 0.000 2.295 71 V HA -0.244 3.877 4.120 0.001 0.000 0.246 71 V C 2.101 178.179 176.094 -0.028 0.000 1.049 71 V CA 1.853 64.129 62.300 -0.040 0.000 1.024 71 V CB -0.491 30.997 31.823 -0.558 0.000 0.648 71 V HN 0.086 nan 8.190 nan 0.000 0.447 72 D N 0.063 120.470 120.400 0.012 0.000 2.104 72 D HA -0.186 4.454 4.640 0.001 0.000 0.194 72 D C 2.134 178.434 176.300 -0.002 0.000 0.994 72 D CA 1.599 55.607 54.000 0.013 0.000 0.830 72 D CB -0.177 40.646 40.800 0.039 0.000 0.959 72 D HN 0.389 nan 8.370 nan 0.000 0.452 73 A N 0.350 123.178 122.820 0.015 0.000 1.908 73 A HA -0.033 4.287 4.320 0.001 0.000 0.218 73 A C 2.329 179.899 177.584 -0.024 0.000 1.181 73 A CA 2.208 54.243 52.037 -0.004 0.000 0.627 73 A CB -1.065 17.937 19.000 0.003 0.000 0.818 73 A HN 0.328 nan 8.150 nan 0.000 0.445 74 A N -0.532 122.286 122.820 -0.003 0.000 1.877 74 A HA -0.021 4.300 4.320 0.001 0.000 0.216 74 A C 2.238 179.778 177.584 -0.073 0.000 1.186 74 A CA 1.861 53.891 52.037 -0.011 0.000 0.620 74 A CB -1.024 18.030 19.000 0.089 0.000 0.822 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 V N 0.143 120.003 119.914 -0.090 0.000 2.343 75 V HA -0.293 3.828 4.120 0.001 0.000 0.247 75 V C 2.633 178.619 176.094 -0.181 0.000 1.051 75 V CA 2.324 64.520 62.300 -0.173 0.000 1.036 75 V CB -0.884 30.862 31.823 -0.128 0.000 0.654 75 V HN 0.533 nan 8.190 nan 0.000 0.451 76 R N 0.214 120.651 120.500 -0.105 0.000 2.092 76 R HA -0.075 4.265 4.340 0.001 0.000 0.231 76 R C 2.477 178.722 176.300 -0.091 0.000 1.119 76 R CA 1.328 57.375 56.100 -0.088 0.000 0.970 76 R CB -0.771 29.499 30.300 -0.050 0.000 0.864 76 R HN 0.592 nan 8.270 nan 0.000 0.440 77 G N 1.154 109.903 108.800 -0.085 0.000 2.422 77 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 77 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 77 G C 1.442 176.286 174.900 -0.094 0.000 1.146 77 G CA 0.437 45.492 45.100 -0.075 0.000 0.769 77 G HN 0.149 nan 8.290 nan 0.000 0.547 78 I N 0.383 120.865 120.570 -0.146 0.000 2.179 78 I HA -0.123 4.048 4.170 0.001 0.000 0.242 78 I C 2.590 178.605 176.117 -0.169 0.000 1.088 78 I CA 0.822 62.013 61.300 -0.180 0.000 1.357 78 I CB -0.116 37.676 38.000 -0.347 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.047 121.052 121.223 -0.206 0.000 2.275 79 L HA -0.135 4.205 4.340 0.001 0.000 0.215 79 L C 2.342 179.171 176.870 -0.068 0.000 1.119 79 L CA 1.041 55.800 54.840 -0.136 0.000 0.790 79 L CB -0.529 41.452 42.059 -0.130 0.000 0.919 79 L HN 0.184 nan 8.230 nan 0.000 0.443 80 R N -0.582 119.880 120.500 -0.064 0.000 2.276 80 R HA 0.054 4.394 4.340 0.001 0.000 0.196 80 R C 0.706 176.989 176.300 -0.028 0.000 0.961 80 R CA -0.086 55.991 56.100 -0.038 0.000 1.024 80 R CB -0.081 30.197 30.300 -0.036 0.000 0.940 80 R HN 0.229 nan 8.270 nan 0.000 0.480 81 N N 0.820 119.501 118.700 -0.032 0.000 2.419 81 N HA 0.098 4.839 4.740 0.001 0.000 0.264 81 N C 0.451 175.960 175.510 -0.001 0.000 1.031 81 N CA 0.063 53.103 53.050 -0.016 0.000 0.951 81 N CB 1.717 40.193 38.487 -0.018 0.000 1.101 81 N HN 0.023 nan 8.380 nan 0.000 0.488 82 A N 4.282 127.105 122.820 0.005 0.000 2.019 82 A HA -0.140 4.180 4.320 0.001 0.000 0.219 82 A C 1.862 179.459 177.584 0.022 0.000 1.164 82 A CA 1.461 53.505 52.037 0.013 0.000 0.644 82 A CB -0.003 19.004 19.000 0.011 0.000 0.805 82 A HN 0.682 nan 8.150 nan 0.000 0.449 83 K N -0.601 119.814 120.400 0.024 0.000 2.166 83 K HA 0.261 4.582 4.320 0.001 0.000 0.201 83 K C 1.664 178.294 176.600 0.050 0.000 1.052 83 K CA 0.684 56.993 56.287 0.036 0.000 0.969 83 K CB -0.185 32.338 32.500 0.037 0.000 0.761 83 K HN 0.481 nan 8.250 nan 0.000 0.459 84 L N 0.213 121.461 121.223 0.042 0.000 2.162 84 L HA 0.053 4.394 4.340 0.001 0.000 0.205 84 L C 2.306 179.224 176.870 0.081 0.000 1.086 84 L CA 0.718 55.593 54.840 0.059 0.000 0.778 84 L CB -0.326 41.748 42.059 0.024 0.000 0.928 84 L HN 0.078 nan 8.230 nan 0.000 0.446 85 K N 0.847 121.276 120.400 0.049 0.000 2.034 85 K HA -0.188 4.132 4.320 0.001 0.000 0.214 85 K C -0.550 176.124 176.600 0.124 0.000 1.051 85 K CA 1.929 58.257 56.287 0.068 0.000 0.931 85 K CB -0.827 31.691 32.500 0.031 0.000 0.715 85 K HN 0.168 nan 8.250 nan 0.000 0.446 86 P HA -0.123 nan 4.420 nan 0.000 0.217 86 P C 1.460 178.829 177.300 0.114 0.000 1.150 86 P CA 1.026 64.180 63.100 0.090 0.000 0.832 86 P CB -0.030 31.707 31.700 0.062 0.000 0.787 87 V N -0.813 119.183 119.914 0.137 0.000 2.261 87 V HA -0.268 3.852 4.120 0.001 0.000 0.246 87 V C 2.517 178.726 176.094 0.192 0.000 1.047 87 V CA 1.818 64.217 62.300 0.164 0.000 1.015 87 V CB -1.656 30.278 31.823 0.185 0.000 0.642 87 V HN -0.031 nan 8.190 nan 0.000 0.446 88 Y N 1.546 121.888 120.300 0.070 0.000 2.114 88 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 88 Y C 2.408 178.333 175.900 0.042 0.000 1.165 88 Y CA 2.196 60.323 58.100 0.045 0.000 1.148 88 Y CB -0.422 38.050 38.460 0.019 0.000 0.972 88 Y HN 0.321 nan 8.280 nan 0.000 0.504 89 D N -0.947 119.562 120.400 0.181 0.000 2.218 89 D HA -0.160 4.480 4.640 0.001 0.000 0.204 89 D C 2.334 178.647 176.300 0.022 0.000 0.976 89 D CA 1.573 55.625 54.000 0.087 0.000 0.853 89 D CB -0.443 40.420 40.800 0.105 0.000 0.939 89 D HN 0.480 nan 8.370 nan 0.000 0.481 90 S N -0.753 114.975 115.700 0.047 0.000 2.562 90 S HA 0.044 4.515 4.470 0.001 0.000 0.221 90 S C 0.906 175.543 174.600 0.062 0.000 0.975 90 S CA -0.176 58.057 58.200 0.054 0.000 0.918 90 S CB -0.052 63.194 63.200 0.076 0.000 0.772 90 S HN 0.069 nan 8.310 nan 0.000 0.531 91 L N 2.473 123.699 121.223 0.005 0.000 2.387 91 L HA 0.455 4.795 4.340 0.001 0.000 0.266 91 L C 0.432 177.245 176.870 -0.094 0.000 1.059 91 L CA -1.119 53.723 54.840 0.004 0.000 0.801 91 L CB 0.707 42.737 42.059 -0.049 0.000 1.223 91 L HN 0.334 nan 8.230 nan 0.000 0.456 92 D N 0.685 121.033 120.400 -0.086 0.000 2.398 92 D HA 0.097 4.737 4.640 0.001 0.000 0.247 92 D C 0.742 176.928 176.300 -0.191 0.000 1.227 92 D CA -0.175 53.752 54.000 -0.120 0.000 0.980 92 D CB 1.461 42.194 40.800 -0.112 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.583 123.312 122.820 -0.152 0.000 1.933 93 A HA -0.100 4.221 4.320 0.001 0.000 0.218 93 A C 2.332 179.798 177.584 -0.197 0.000 1.175 93 A CA 1.374 53.325 52.037 -0.143 0.000 0.628 93 A CB -0.800 18.170 19.000 -0.049 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.444 94 V N -0.076 119.660 119.914 -0.298 0.000 2.323 94 V HA -0.225 3.896 4.120 0.001 0.000 0.244 94 V C 2.569 178.325 176.094 -0.565 0.000 1.041 94 V CA 2.042 63.998 62.300 -0.573 0.000 1.025 94 V CB -0.805 30.540 31.823 -0.796 0.000 0.656 94 V HN 0.525 nan 8.190 nan 0.000 0.451 95 R N -0.143 120.074 120.500 -0.471 0.000 2.120 95 R HA -0.133 4.208 4.340 0.001 0.000 0.234 95 R C 2.507 178.481 176.300 -0.544 0.000 1.123 95 R CA 1.318 57.111 56.100 -0.513 0.000 0.975 95 R CB -0.375 29.709 30.300 -0.361 0.000 0.866 95 R HN 0.459 nan 8.270 nan 0.000 0.446 96 R N 0.386 120.645 120.500 -0.401 0.000 2.105 96 R HA -0.107 4.233 4.340 0.001 0.000 0.239 96 R C 2.339 178.520 176.300 -0.199 0.000 1.135 96 R CA 1.411 57.297 56.100 -0.358 0.000 0.967 96 R CB -0.337 29.666 30.300 -0.496 0.000 0.861 96 R HN 0.222 nan 8.270 nan 0.000 0.442 97 A N 0.973 123.665 122.820 -0.212 0.000 1.933 97 A HA -0.132 4.189 4.320 0.001 0.000 0.218 97 A C 2.322 179.794 177.584 -0.186 0.000 1.175 97 A CA 1.697 53.665 52.037 -0.115 0.000 0.628 97 A CB -0.562 18.459 19.000 0.034 0.000 0.814 97 A HN 0.417 nan 8.150 nan 0.000 0.444 98 A N -0.666 121.931 122.820 -0.371 0.000 1.930 98 A HA -0.003 4.317 4.320 0.001 0.000 0.217 98 A C 2.112 179.464 177.584 -0.387 0.000 1.175 98 A CA 1.649 53.453 52.037 -0.389 0.000 0.627 98 A CB -0.517 18.096 19.000 -0.646 0.000 0.815 98 A HN 0.658 nan 8.150 nan 0.000 0.443 99 L N -0.156 120.770 121.223 -0.496 0.000 2.109 99 L HA -0.022 4.319 4.340 0.001 0.000 0.207 99 L C 2.149 178.977 176.870 -0.070 0.000 1.086 99 L CA 1.453 56.163 54.840 -0.216 0.000 0.760 99 L CB -0.341 41.676 42.059 -0.070 0.000 0.910 99 L HN 0.422 nan 8.230 nan 0.000 0.437 100 I N -0.245 120.303 120.570 -0.037 0.000 2.226 100 I HA -0.310 3.860 4.170 0.001 0.000 0.245 100 I C 2.375 178.500 176.117 0.012 0.000 1.100 100 I CA 1.373 62.668 61.300 -0.008 0.000 1.374 100 I CB -0.639 37.350 38.000 -0.018 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.368 120.057 118.700 -0.018 0.000 2.069 101 N HA -0.211 4.530 4.740 0.001 0.000 0.191 101 N C 1.960 177.522 175.510 0.086 0.000 1.031 101 N CA 1.851 54.922 53.050 0.035 0.000 0.852 101 N CB -0.114 38.404 38.487 0.053 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.136 119.454 119.600 -0.016 0.000 2.117 102 M HA -0.120 4.360 4.480 0.001 0.000 0.262 102 M C 2.193 178.421 176.300 -0.119 0.000 1.065 102 M CA 1.014 56.213 55.300 -0.168 0.000 1.114 102 M CB -0.071 32.308 32.600 -0.370 0.000 1.361 102 M HN -0.056 nan 8.290 nan 0.000 0.408 103 V N -0.369 119.514 119.914 -0.051 0.000 2.515 103 V HA -0.248 3.872 4.120 0.001 0.000 0.250 103 V C 2.051 178.171 176.094 0.044 0.000 1.058 103 V CA 1.607 63.889 62.300 -0.030 0.000 1.064 103 V CB -0.709 31.099 31.823 -0.026 0.000 0.675 103 V HN 0.381 nan 8.190 nan 0.000 0.461 104 F N 0.737 120.659 119.950 -0.046 0.000 2.134 104 F HA -0.221 4.306 4.527 0.000 0.000 0.299 104 F C 2.537 178.348 175.800 0.019 0.000 1.097 104 F CA 2.353 60.353 58.000 -0.001 0.000 1.264 104 F CB -0.106 38.913 39.000 0.031 0.000 1.001 104 F HN 0.147 nan 8.300 nan 0.000 0.479 105 Q N -0.442 119.521 119.800 0.271 0.000 2.096 105 Q HA -0.096 4.245 4.340 0.001 0.000 0.197 105 Q C 1.761 177.797 176.000 0.060 0.000 0.964 105 Q CA 1.427 57.347 55.803 0.196 0.000 0.838 105 Q CB 0.028 28.917 28.738 0.252 0.000 0.906 105 Q HN 0.479 nan 8.270 nan 0.000 0.444 106 M N -0.494 119.098 119.600 -0.013 0.000 2.337 106 M HA 0.270 4.750 4.480 0.001 0.000 0.256 106 M C 0.321 176.599 176.300 -0.038 0.000 1.075 106 M CA 0.415 55.698 55.300 -0.029 0.000 1.024 106 M CB 1.702 34.238 32.600 -0.106 0.000 1.429 106 M HN 0.288 nan 8.290 nan 0.000 0.497 107 G N 1.728 110.493 108.800 -0.058 0.000 2.733 107 G HA2 -0.225 3.735 3.960 0.001 0.000 0.686 107 G HA3 -0.225 3.735 3.960 0.001 0.000 0.686 107 G C 0.171 175.042 174.900 -0.048 0.000 1.373 107 G CA 0.026 45.090 45.100 -0.060 0.000 0.838 107 G HN 0.538 nan 8.290 nan 0.000 0.588 108 E N -0.373 119.800 120.200 -0.045 0.000 2.118 108 E HA -0.173 4.177 4.350 0.001 0.000 0.195 108 E C 2.285 178.877 176.600 -0.013 0.000 0.992 108 E CA 2.208 58.587 56.400 -0.034 0.000 0.804 108 E CB -0.300 29.377 29.700 -0.038 0.000 0.741 108 E HN 0.628 nan 8.360 nan 0.000 0.458 109 T N 0.167 114.717 114.554 -0.007 0.000 2.737 109 T HA -0.074 4.276 4.350 0.001 0.000 0.265 109 T C 1.807 176.531 174.700 0.041 0.000 1.038 109 T CA 1.239 63.346 62.100 0.012 0.000 1.144 109 T CB -0.774 68.097 68.868 0.005 0.000 0.866 109 T HN 0.436 nan 8.240 nan 0.000 0.434 110 G N 1.440 110.263 108.800 0.040 0.000 2.491 110 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 110 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 110 G C 1.712 176.703 174.900 0.152 0.000 1.180 110 G CA 1.180 46.335 45.100 0.092 0.000 0.774 110 G HN 0.440 nan 8.290 nan 0.000 0.562 111 V N 1.654 121.580 119.914 0.021 0.000 2.343 111 V HA -0.103 4.018 4.120 0.001 0.000 0.247 111 V C 3.318 179.471 176.094 0.098 0.000 1.051 111 V CA 1.859 64.132 62.300 -0.044 0.000 1.036 111 V CB -0.956 30.771 31.823 -0.159 0.000 0.654 111 V HN 0.487 nan 8.190 nan 0.000 0.451 112 A N 0.716 123.581 122.820 0.075 0.000 2.076 112 A HA -0.101 4.219 4.320 0.001 0.000 0.220 112 A C 2.266 179.922 177.584 0.120 0.000 1.160 112 A CA 1.709 53.795 52.037 0.081 0.000 0.653 112 A CB -0.938 18.089 19.000 0.045 0.000 0.801 112 A HN 0.570 nan 8.150 nan 0.000 0.455 113 G N -2.032 106.867 108.800 0.166 0.000 2.744 113 G HA2 0.104 4.065 3.960 0.001 0.000 0.211 113 G HA3 0.104 4.065 3.960 0.001 0.000 0.211 113 G C 0.365 175.345 174.900 0.133 0.000 1.143 113 G CA -0.001 45.176 45.100 0.128 0.000 0.788 113 G HN 0.374 nan 8.290 nan 0.000 0.534 114 F N 2.022 121.970 119.950 -0.002 0.000 2.833 114 F HA 0.251 4.777 4.527 -0.001 0.000 0.327 114 F C 1.996 177.798 175.800 0.003 0.000 1.184 114 F CA -0.509 57.493 58.000 0.004 0.000 1.328 114 F CB -0.477 38.520 39.000 -0.003 0.000 1.440 114 F HN -0.084 nan 8.300 nan 0.000 0.569 115 T N -0.074 114.545 114.554 0.108 0.000 2.624 115 T HA -0.268 4.082 4.350 0.001 0.000 0.268 115 T C 2.073 176.804 174.700 0.052 0.000 1.041 115 T CA 1.978 64.118 62.100 0.067 0.000 1.159 115 T CB -0.074 68.810 68.868 0.027 0.000 0.863 115 T HN 0.362 nan 8.240 nan 0.000 0.434 116 N N 0.822 119.542 118.700 0.033 0.000 2.188 116 N HA -0.017 4.723 4.740 0.001 0.000 0.184 116 N C 2.177 177.704 175.510 0.028 0.000 1.018 116 N CA 1.040 54.101 53.050 0.018 0.000 0.858 116 N CB -0.469 38.016 38.487 -0.003 0.000 0.989 116 N HN 0.306 nan 8.380 nan 0.000 0.426 117 S N 1.328 117.072 115.700 0.073 0.000 2.402 117 S HA 0.060 4.530 4.470 0.001 0.000 0.229 117 S C 2.167 176.772 174.600 0.010 0.000 1.021 117 S CA 0.491 58.724 58.200 0.055 0.000 0.974 117 S CB -0.171 63.115 63.200 0.144 0.000 0.800 117 S HN 0.237 nan 8.310 nan 0.000 0.484 118 L N 1.255 122.513 121.223 0.059 0.000 2.056 118 L HA -0.077 4.263 4.340 0.001 0.000 0.207 118 L C 2.704 179.589 176.870 0.026 0.000 1.078 118 L CA 1.374 56.247 54.840 0.056 0.000 0.749 118 L CB -0.473 41.640 42.059 0.090 0.000 0.901 118 L HN 0.279 nan 8.230 nan 0.000 0.433 119 R N 0.503 121.011 120.500 0.012 0.000 2.096 119 R HA -0.150 4.190 4.340 0.001 0.000 0.235 119 R C 2.210 178.480 176.300 -0.050 0.000 1.127 119 R CA 1.413 57.507 56.100 -0.011 0.000 0.968 119 R CB -0.170 30.124 30.300 -0.010 0.000 0.861 119 R HN 0.275 nan 8.270 nan 0.000 0.440 120 M N 0.185 119.747 119.600 -0.063 0.000 2.200 120 M HA -0.004 4.477 4.480 0.001 0.000 0.265 120 M C 2.475 178.665 176.300 -0.183 0.000 1.066 120 M CA 1.585 56.814 55.300 -0.118 0.000 1.127 120 M CB -0.120 32.421 32.600 -0.099 0.000 1.379 120 M HN 0.346 nan 8.290 nan 0.000 0.420 121 A N -0.093 122.660 122.820 -0.112 0.000 1.902 121 A HA -0.241 4.079 4.320 0.001 0.000 0.217 121 A C 2.013 179.546 177.584 -0.086 0.000 1.181 121 A CA 1.784 53.793 52.037 -0.047 0.000 0.623 121 A CB -0.809 18.245 19.000 0.089 0.000 0.818 121 A HN 0.536 nan 8.150 nan 0.000 0.443 122 Q N -0.826 118.953 119.800 -0.035 0.000 2.135 122 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 122 Q C 1.993 177.923 176.000 -0.116 0.000 0.981 122 Q CA 1.802 57.588 55.803 -0.028 0.000 0.856 122 Q CB -0.105 28.633 28.738 -0.001 0.000 0.902 122 Q HN 0.802 nan 8.270 nan 0.000 0.425 123 Q N -0.352 119.339 119.800 -0.182 0.000 2.451 123 Q HA 0.000 4.341 4.340 0.001 0.000 0.206 123 Q C -0.351 175.417 176.000 -0.386 0.000 0.947 123 Q CA 0.282 55.954 55.803 -0.218 0.000 0.937 123 Q CB 0.458 29.088 28.738 -0.180 0.000 1.025 123 Q HN 0.174 nan 8.270 nan 0.000 0.511 124 K N 0.117 120.108 120.400 -0.681 0.000 3.192 124 K HA -0.191 4.129 4.320 0.001 0.000 0.278 124 K C -0.761 175.036 176.600 -1.337 0.000 1.164 124 K CA 0.501 55.953 56.287 -1.392 0.000 0.816 124 K CB -1.313 30.719 32.500 -0.780 0.000 1.256 124 K HN 0.264 nan 8.250 nan 0.000 0.497 125 R N 0.346 120.352 120.500 -0.823 0.000 3.570 125 R HA 0.097 4.437 4.340 0.001 0.000 0.233 125 R C 0.740 176.869 176.300 -0.286 0.000 1.492 125 R CA -0.336 55.494 56.100 -0.449 0.000 1.504 125 R CB -0.228 29.922 30.300 -0.250 0.000 1.314 125 R HN 0.273 nan 8.270 nan 0.000 0.687 126 W N 0.819 122.101 121.300 -0.030 0.000 2.317 126 W HA -0.218 4.443 4.660 0.002 0.000 0.318 126 W C 1.251 177.750 176.519 -0.034 0.000 1.227 126 W CA 0.545 57.870 57.345 -0.033 0.000 1.269 126 W CB -0.094 29.363 29.460 -0.005 0.000 1.155 126 W HN 0.347 nan 8.180 nan 0.000 0.484 127 D N 0.144 120.651 120.400 0.179 0.000 2.144 127 D HA -0.141 4.499 4.640 0.001 0.000 0.200 127 D C 1.806 178.134 176.300 0.047 0.000 0.978 127 D CA 1.523 55.582 54.000 0.098 0.000 0.833 127 D CB -0.621 40.221 40.800 0.069 0.000 0.961 127 D HN 0.356 nan 8.370 nan 0.000 0.470 128 E N 0.339 120.549 120.200 0.016 0.000 2.106 128 E HA -0.121 4.229 4.350 0.001 0.000 0.192 128 E C 2.082 178.679 176.600 -0.006 0.000 0.984 128 E CA 0.457 56.851 56.400 -0.010 0.000 0.806 128 E CB -0.166 29.512 29.700 -0.036 0.000 0.750 128 E HN 0.250 nan 8.360 nan 0.000 0.458 129 M N 1.131 120.730 119.600 -0.002 0.000 2.117 129 M HA -0.144 4.337 4.480 0.001 0.000 0.262 129 M C 2.331 178.637 176.300 0.011 0.000 1.065 129 M CA 1.771 57.062 55.300 -0.014 0.000 1.114 129 M CB -0.121 32.456 32.600 -0.038 0.000 1.361 129 M HN 0.159 nan 8.290 nan 0.000 0.408 130 A N -0.145 122.700 122.820 0.040 0.000 1.902 130 A HA -0.115 4.205 4.320 0.001 0.000 0.217 130 A C 2.072 179.666 177.584 0.017 0.000 1.181 130 A CA 1.870 53.938 52.037 0.051 0.000 0.623 130 A CB -1.110 17.931 19.000 0.069 0.000 0.818 130 A HN 0.435 nan 8.150 nan 0.000 0.443 131 V N 0.986 120.898 119.914 -0.003 0.000 2.295 131 V HA -0.260 3.860 4.120 0.001 0.000 0.246 131 V C 2.504 178.578 176.094 -0.033 0.000 1.049 131 V CA 2.131 64.408 62.300 -0.039 0.000 1.024 131 V CB -0.871 30.934 31.823 -0.030 0.000 0.648 131 V HN 0.732 nan 8.190 nan 0.000 0.447 132 N N 0.134 118.835 118.700 0.002 0.000 2.120 132 N HA -0.146 4.595 4.740 0.001 0.000 0.188 132 N C 1.893 177.459 175.510 0.094 0.000 1.024 132 N CA 1.464 54.528 53.050 0.025 0.000 0.852 132 N CB -0.093 38.410 38.487 0.026 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.746 122.064 121.223 0.157 0.000 2.131 133 L HA -0.115 4.225 4.340 0.001 0.000 0.210 133 L C 2.470 179.536 176.870 0.327 0.000 1.092 133 L CA 1.027 56.089 54.840 0.371 0.000 0.759 133 L CB -0.345 41.949 42.059 0.391 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.655 122.175 122.820 0.017 0.000 2.066 134 A HA -0.098 4.223 4.320 0.001 0.000 0.218 134 A C 1.309 178.752 177.584 -0.235 0.000 1.157 134 A CA 0.756 52.569 52.037 -0.374 0.000 0.670 134 A CB -0.190 18.351 19.000 -0.765 0.000 0.804 134 A HN 0.227 nan 8.150 nan 0.000 0.453 135 K N 1.925 122.289 120.400 -0.060 0.000 2.307 135 K HA 0.224 4.544 4.320 0.001 0.000 0.240 135 K C -0.637 175.990 176.600 0.045 0.000 1.214 135 K CA 0.286 56.560 56.287 -0.021 0.000 1.149 135 K CB -0.269 32.212 32.500 -0.032 0.000 1.668 135 K HN 0.533 nan 8.250 nan 0.000 0.314 136 S N -0.979 114.805 115.700 0.139 0.000 2.565 136 S HA 0.276 4.747 4.470 0.001 0.000 0.269 136 S C 0.558 175.305 174.600 0.245 0.000 1.153 136 S CA -1.135 57.175 58.200 0.185 0.000 0.835 136 S CB 2.098 65.525 63.200 0.378 0.000 1.122 136 S HN 0.508 nan 8.310 nan 0.000 0.462 137 R N -0.181 120.443 120.500 0.207 0.000 2.096 137 R HA -0.111 4.229 4.340 0.001 0.000 0.235 137 R C 1.860 178.340 176.300 0.299 0.000 1.127 137 R CA 1.985 58.207 56.100 0.202 0.000 0.968 137 R CB -0.477 29.921 30.300 0.163 0.000 0.861 137 R HN 0.786 nan 8.270 nan 0.000 0.440 138 W N 0.712 122.137 121.300 0.209 0.000 2.304 138 W HA -0.320 4.341 4.660 0.002 0.000 0.315 138 W C 1.843 178.485 176.519 0.206 0.000 1.233 138 W CA 1.964 59.448 57.345 0.232 0.000 1.261 138 W CB -0.999 28.677 29.460 0.359 0.000 1.150 138 W HN 0.211 nan 8.180 nan 0.000 0.494 139 Y N 1.500 121.799 120.300 -0.003 0.000 2.181 139 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 139 Y C 2.175 177.983 175.900 -0.152 0.000 1.146 139 Y CA 2.737 60.667 58.100 -0.283 0.000 1.164 139 Y CB -0.964 37.425 38.460 -0.119 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.664 118.086 118.700 0.084 0.000 2.244 140 N HA -0.162 4.578 4.740 0.001 0.000 0.183 140 N C 1.636 177.107 175.510 -0.066 0.000 1.016 140 N CA 1.244 54.300 53.050 0.011 0.000 0.866 140 N CB -0.029 38.518 38.487 0.101 0.000 0.980 140 N HN 0.381 nan 8.380 nan 0.000 0.430 141 Q N -0.475 119.306 119.800 -0.032 0.000 2.123 141 Q HA 0.052 4.392 4.340 0.001 0.000 0.196 141 Q C 0.526 176.478 176.000 -0.080 0.000 0.958 141 Q CA 1.088 56.876 55.803 -0.025 0.000 0.841 141 Q CB -0.013 28.753 28.738 0.046 0.000 0.915 141 Q HN 0.413 nan 8.270 nan 0.000 0.455 142 T N -1.523 112.942 114.554 -0.147 0.000 3.401 142 T HA 0.297 4.647 4.350 0.001 0.000 0.341 142 T C -2.320 172.150 174.700 -0.383 0.000 1.674 142 T CA -1.626 60.364 62.100 -0.184 0.000 1.600 142 T CB 1.283 70.111 68.868 -0.066 0.000 0.974 142 T HN -0.113 nan 8.240 nan 0.000 0.672 143 P HA -0.094 nan 4.420 nan 0.000 0.215 143 P C 1.277 178.291 177.300 -0.476 0.000 1.153 143 P CA 1.109 63.774 63.100 -0.726 0.000 0.853 143 P CB 0.219 31.535 31.700 -0.640 0.000 0.788 144 N N -0.421 118.107 118.700 -0.286 0.000 2.142 144 N HA -0.117 4.623 4.740 0.001 0.000 0.186 144 N C 1.989 177.397 175.510 -0.169 0.000 1.023 144 N CA 0.844 53.777 53.050 -0.195 0.000 0.852 144 N CB -0.737 37.670 38.487 -0.134 0.000 0.998 144 N HN 0.135 nan 8.380 nan 0.000 0.424 145 R N 0.914 121.328 120.500 -0.142 0.000 2.081 145 R HA -0.013 4.327 4.340 0.001 0.000 0.235 145 R C 1.933 178.184 176.300 -0.083 0.000 1.131 145 R CA 1.334 57.403 56.100 -0.052 0.000 0.960 145 R CB -0.230 30.098 30.300 0.047 0.000 0.856 145 R HN 0.160 nan 8.270 nan 0.000 0.436 146 A N 1.332 123.950 122.820 -0.336 0.000 1.908 146 A HA -0.202 4.118 4.320 0.001 0.000 0.218 146 A C 2.063 179.515 177.584 -0.220 0.000 1.181 146 A CA 1.700 53.362 52.037 -0.625 0.000 0.627 146 A CB -0.379 17.857 19.000 -1.274 0.000 0.818 146 A HN 0.341 nan 8.150 nan 0.000 0.445 147 K N -0.767 119.543 120.400 -0.149 0.000 2.063 147 K HA -0.129 4.192 4.320 0.001 0.000 0.208 147 K C 2.356 178.955 176.600 -0.001 0.000 1.048 147 K CA 1.511 57.795 56.287 -0.006 0.000 0.928 147 K CB -0.167 32.311 32.500 -0.036 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.125 120.592 120.500 -0.055 0.000 2.075 148 R HA -0.083 4.258 4.340 0.001 0.000 0.232 148 R C 2.265 178.633 176.300 0.113 0.000 1.126 148 R CA 1.163 57.200 56.100 -0.104 0.000 0.963 148 R CB -0.301 29.767 30.300 -0.386 0.000 0.858 148 R HN 0.023 nan 8.270 nan 0.000 0.435 149 V N 1.308 121.358 119.914 0.227 0.000 2.358 149 V HA -0.197 3.923 4.120 0.001 0.000 0.246 149 V C 2.225 178.534 176.094 0.357 0.000 1.047 149 V CA 1.548 64.065 62.300 0.362 0.000 1.035 149 V CB -0.307 31.820 31.823 0.508 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N -0.070 120.698 120.570 0.329 0.000 2.286 150 I HA -0.223 3.947 4.170 0.001 0.000 0.248 150 I C 2.505 178.749 176.117 0.212 0.000 1.115 150 I CA 1.694 63.182 61.300 0.312 0.000 1.392 150 I CB -0.570 37.568 38.000 0.229 0.000 1.065 150 I HN 0.305 nan 8.210 nan 0.000 0.418 151 T N 0.012 114.650 114.554 0.141 0.000 2.746 151 T HA -0.153 4.198 4.350 0.001 0.000 0.267 151 T C 1.907 176.642 174.700 0.059 0.000 1.039 151 T CA 1.983 64.132 62.100 0.082 0.000 1.142 151 T CB -0.290 68.607 68.868 0.047 0.000 0.866 151 T HN 0.376 nan 8.240 nan 0.000 0.444 152 T N 1.791 116.398 114.554 0.090 0.000 2.708 152 T HA -0.030 4.320 4.350 0.001 0.000 0.266 152 T C 1.559 176.212 174.700 -0.078 0.000 1.037 152 T CA 0.780 62.864 62.100 -0.025 0.000 1.146 152 T CB -0.461 68.418 68.868 0.018 0.000 0.865 152 T HN 0.200 nan 8.240 nan 0.000 0.435 153 F N 1.961 121.853 119.950 -0.097 0.000 2.171 153 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 153 F C 2.504 178.149 175.800 -0.257 0.000 1.090 153 F CA 0.746 58.662 58.000 -0.141 0.000 1.293 153 F CB -0.393 38.618 39.000 0.018 0.000 1.013 153 F HN -0.020 nan 8.300 nan 0.000 0.486 154 R N -0.548 120.006 120.500 0.090 0.000 2.062 154 R HA -0.110 4.230 4.340 0.001 0.000 0.229 154 R C 2.126 178.280 176.300 -0.243 0.000 1.128 154 R CA 1.982 58.070 56.100 -0.019 0.000 0.960 154 R CB -0.403 29.940 30.300 0.072 0.000 0.855 154 R HN 0.384 nan 8.270 nan 0.000 0.432 155 T N -3.930 110.504 114.554 -0.200 0.000 3.051 155 T HA 0.179 4.529 4.350 0.001 0.000 0.255 155 T C 1.273 175.786 174.700 -0.313 0.000 1.085 155 T CA 0.523 62.493 62.100 -0.217 0.000 1.109 155 T CB 0.490 69.293 68.868 -0.109 0.000 0.921 155 T HN 0.405 nan 8.240 nan 0.000 0.488 156 G N 1.811 110.380 108.800 -0.384 0.000 2.198 156 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 156 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 156 G C 0.212 174.885 174.900 -0.378 0.000 1.025 156 G CA 0.790 45.639 45.100 -0.419 0.000 0.769 156 G HN 1.264 nan 8.290 nan 0.000 0.507 157 T N -4.777 109.576 114.554 -0.334 0.000 2.864 157 T HA 0.607 4.957 4.350 0.001 0.000 0.289 157 T C 0.302 174.824 174.700 -0.298 0.000 1.082 157 T CA -0.532 61.399 62.100 -0.281 0.000 1.009 157 T CB 1.356 70.168 68.868 -0.093 0.000 1.234 157 T HN 0.318 nan 8.240 nan 0.000 0.526 158 W N 0.254 121.572 121.300 0.029 0.000 3.223 158 W HA 0.266 4.926 4.660 0.001 0.000 0.389 158 W C 0.794 177.389 176.519 0.127 0.000 1.118 158 W CA -0.577 56.823 57.345 0.092 0.000 1.902 158 W CB 0.162 29.652 29.460 0.049 0.000 1.094 158 W HN 0.713 nan 8.180 nan 0.000 0.666 159 D N 0.873 121.409 120.400 0.227 0.000 2.190 159 D HA -0.220 4.420 4.640 0.001 0.000 0.200 159 D C 2.183 178.561 176.300 0.131 0.000 0.992 159 D CA 1.655 55.747 54.000 0.154 0.000 0.854 159 D CB -0.555 40.292 40.800 0.077 0.000 0.936 159 D HN 0.221 nan 8.370 nan 0.000 0.462 160 A N -0.486 122.410 122.820 0.126 0.000 2.119 160 A HA -0.125 4.195 4.320 0.001 0.000 0.217 160 A C 1.207 178.696 177.584 -0.158 0.000 1.153 160 A CA 0.735 52.746 52.037 -0.044 0.000 0.692 160 A CB -0.491 18.434 19.000 -0.125 0.000 0.799 160 A HN 0.268 nan 8.150 nan 0.000 0.458 161 Y N -0.335 120.046 120.300 0.136 0.000 2.467 161 Y HA 0.265 4.815 4.550 0.000 0.000 0.250 161 Y C 0.852 176.792 175.900 0.066 0.000 1.155 161 Y CA -0.157 58.007 58.100 0.108 0.000 1.249 161 Y CB 0.296 38.844 38.460 0.146 0.000 1.146 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.508 120.400 0.180 0.000 2.780 162 K HA 0.000 4.320 4.320 0.001 0.000 0.191 162 K CA 0.000 56.353 56.287 0.111 0.000 0.838 162 K CB 0.000 32.566 32.500 0.110 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543