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 1p6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRY 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 0.000 175.766 176.300 -0.889 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.707 32.600 -1.489 0.000 1.302 2 N N 2.175 120.425 118.700 -0.749 0.000 3.020 2 N HA 0.464 5.202 4.740 -0.003 0.000 0.248 2 N C -0.130 175.220 175.510 -0.267 0.000 1.480 2 N CA -0.708 52.142 53.050 -0.333 0.000 0.874 2 N CB 0.303 38.751 38.487 -0.064 0.000 1.433 2 N HN 0.585 nan 8.380 nan 0.000 0.530 3 I N -0.276 120.269 120.570 -0.042 0.000 2.264 3 I HA -0.030 4.138 4.170 -0.003 0.000 0.248 3 I C 1.076 177.071 176.117 -0.203 0.000 1.111 3 I CA 1.479 62.712 61.300 -0.113 0.000 1.382 3 I CB -0.473 37.443 38.000 -0.140 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 1.008 120.894 119.950 -0.107 0.000 2.113 4 F HA -0.151 4.375 4.527 -0.003 0.000 0.297 4 F C 2.513 178.357 175.800 0.072 0.000 1.103 4 F CA 1.871 59.865 58.000 -0.010 0.000 1.248 4 F CB -0.714 38.271 39.000 -0.025 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.229 120.029 120.200 0.096 0.000 2.150 5 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 5 E C 2.189 178.723 176.600 -0.110 0.000 0.985 5 E CA 1.184 57.569 56.400 -0.024 0.000 0.814 5 E CB -0.272 29.341 29.700 -0.145 0.000 0.752 5 E HN 0.440 nan 8.360 nan 0.000 0.466 6 M N 0.710 120.162 119.600 -0.246 0.000 2.077 6 M HA -0.164 4.314 4.480 -0.003 0.000 0.261 6 M C 2.106 178.315 176.300 -0.152 0.000 1.070 6 M CA 1.516 56.590 55.300 -0.378 0.000 1.125 6 M CB 0.016 32.308 32.600 -0.513 0.000 1.339 6 M HN 0.117 nan 8.290 nan 0.000 0.409 7 L N -0.137 121.019 121.223 -0.111 0.000 2.141 7 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 7 L C 2.609 179.415 176.870 -0.107 0.000 1.094 7 L CA 0.936 55.706 54.840 -0.118 0.000 0.763 7 L CB -0.612 41.302 42.059 -0.241 0.000 0.908 7 L HN 0.348 nan 8.230 nan 0.000 0.437 8 R N 0.880 121.345 120.500 -0.059 0.000 2.120 8 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 8 R C 1.968 178.220 176.300 -0.080 0.000 1.123 8 R CA 1.587 57.583 56.100 -0.174 0.000 0.975 8 R CB -0.501 29.748 30.300 -0.085 0.000 0.866 8 R HN 0.272 nan 8.270 nan 0.000 0.446 9 I N 0.404 120.972 120.570 -0.002 0.000 2.202 9 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 9 I C 1.390 177.549 176.117 0.069 0.000 1.091 9 I CA 1.571 62.905 61.300 0.057 0.000 1.368 9 I CB -0.245 37.856 38.000 0.169 0.000 1.058 9 I HN 0.182 nan 8.210 nan 0.000 0.410 10 D N 0.380 120.844 120.400 0.106 0.000 2.219 10 D HA -0.126 4.512 4.640 -0.003 0.000 0.205 10 D C 1.896 178.236 176.300 0.067 0.000 0.970 10 D CA 1.037 55.104 54.000 0.111 0.000 0.851 10 D CB -0.032 40.866 40.800 0.164 0.000 0.943 10 D HN 0.378 nan 8.370 nan 0.000 0.488 11 E N -0.102 120.107 120.200 0.014 0.000 2.473 11 E HA 0.248 4.597 4.350 -0.003 0.000 0.204 11 E C 1.286 177.895 176.600 0.014 0.000 0.994 11 E CA 0.281 56.710 56.400 0.048 0.000 0.945 11 E CB 1.093 30.821 29.700 0.047 0.000 0.990 11 E HN 0.160 nan 8.360 nan 0.000 0.493 12 G N 1.879 110.651 108.800 -0.047 0.000 2.750 12 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.228 12 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.228 12 G C -0.866 173.976 174.900 -0.097 0.000 1.367 12 G CA -0.102 44.954 45.100 -0.073 0.000 0.871 12 G HN 0.183 nan 8.290 nan 0.000 0.560 13 L N -0.047 121.115 121.223 -0.102 0.000 2.482 13 L HA 0.846 5.184 4.340 -0.003 0.000 0.269 13 L C -0.184 176.631 176.870 -0.092 0.000 0.967 13 L CA -0.631 54.161 54.840 -0.081 0.000 0.851 13 L CB 1.622 43.635 42.059 -0.077 0.000 1.242 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.635 126.100 120.500 -0.058 0.000 2.574 14 R HA 0.483 4.821 4.340 -0.003 0.000 0.288 14 R C -0.145 176.192 176.300 0.062 0.000 1.004 14 R CA -0.723 55.332 56.100 -0.075 0.000 0.895 14 R CB 1.895 32.005 30.300 -0.318 0.000 1.191 14 R HN 0.705 nan 8.270 nan 0.000 0.444 15 L N 0.917 122.168 121.223 0.045 0.000 2.592 15 L HA 0.219 4.557 4.340 -0.003 0.000 0.227 15 L C 0.762 177.684 176.870 0.087 0.000 1.127 15 L CA 0.471 55.350 54.840 0.066 0.000 0.884 15 L CB -0.065 42.015 42.059 0.036 0.000 1.065 15 L HN 0.311 nan 8.230 nan 0.000 0.457 16 K N 1.264 121.734 120.400 0.117 0.000 2.328 16 K HA 0.407 4.725 4.320 -0.003 0.000 0.246 16 K C -0.422 176.310 176.600 0.219 0.000 0.955 16 K CA -0.852 55.510 56.287 0.125 0.000 0.817 16 K CB 2.259 34.815 32.500 0.094 0.000 1.208 16 K HN -0.128 nan 8.250 nan 0.000 0.432 17 I N 4.850 125.518 120.570 0.163 0.000 2.826 17 I HA -0.126 4.043 4.170 -0.003 0.000 0.295 17 I C 0.082 176.371 176.117 0.287 0.000 1.213 17 I CA 0.655 62.060 61.300 0.175 0.000 1.436 17 I CB -0.231 37.803 38.000 0.057 0.000 1.348 17 I HN 0.559 nan 8.210 nan 0.000 0.570 18 Y N 4.450 124.852 120.300 0.171 0.000 2.715 18 Y HA 0.639 5.187 4.550 -0.003 0.000 0.331 18 Y C -1.221 174.787 175.900 0.179 0.000 1.197 18 Y CA -1.560 56.636 58.100 0.160 0.000 1.079 18 Y CB 0.982 39.498 38.460 0.093 0.000 1.298 18 Y HN 0.232 nan 8.280 nan 0.000 0.477 19 K N 2.131 122.584 120.400 0.088 0.000 2.185 19 K HA 0.217 4.535 4.320 -0.003 0.000 0.269 19 K C -0.942 175.641 176.600 -0.029 0.000 0.987 19 K CA -0.847 55.375 56.287 -0.107 0.000 0.865 19 K CB 1.138 33.563 32.500 -0.125 0.000 1.090 19 K HN 0.793 nan 8.250 nan 0.000 0.450 20 D N 0.671 120.993 120.400 -0.130 0.000 2.356 20 D HA -0.084 4.554 4.640 -0.003 0.000 0.258 20 D C 1.155 177.457 176.300 0.004 0.000 1.279 20 D CA -0.135 53.878 54.000 0.023 0.000 1.016 20 D CB -0.029 40.786 40.800 0.025 0.000 1.107 20 D HN 0.561 nan 8.370 nan 0.000 0.544 21 T N -3.310 111.262 114.554 0.031 0.000 2.929 21 T HA -0.122 4.226 4.350 -0.003 0.000 0.271 21 T C 1.089 175.731 174.700 -0.096 0.000 1.085 21 T CA 0.849 62.944 62.100 -0.008 0.000 1.125 21 T CB -0.219 68.665 68.868 0.027 0.000 0.874 21 T HN 0.361 nan 8.240 nan 0.000 0.494 22 E N 0.850 120.939 120.200 -0.185 0.000 2.479 22 E HA 0.254 4.602 4.350 -0.003 0.000 0.193 22 E C 1.594 177.789 176.600 -0.675 0.000 1.049 22 E CA 0.533 56.690 56.400 -0.404 0.000 0.870 22 E CB 0.138 29.535 29.700 -0.505 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 0.946 109.467 108.800 -0.465 0.000 2.141 23 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.231 23 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.231 23 G C -0.065 174.555 174.900 -0.468 0.000 0.984 23 G CA -0.013 44.828 45.100 -0.431 0.000 0.660 23 G HN 0.294 nan 8.290 nan 0.000 0.525 24 Y N -0.511 119.664 120.300 -0.207 0.000 2.334 24 Y HA 0.576 5.125 4.550 -0.003 0.000 0.328 24 Y C 0.997 176.728 175.900 -0.282 0.000 1.130 24 Y CA -1.490 56.457 58.100 -0.255 0.000 1.163 24 Y CB 0.844 39.224 38.460 -0.133 0.000 1.207 24 Y HN 0.160 nan 8.280 nan 0.000 0.471 25 Y N 1.829 122.170 120.300 0.068 0.000 2.717 25 Y HA 0.102 4.650 4.550 -0.003 0.000 0.330 25 Y C 0.546 176.364 175.900 -0.137 0.000 1.217 25 Y CA 0.510 58.574 58.100 -0.060 0.000 1.506 25 Y CB 0.409 38.857 38.460 -0.019 0.000 1.268 25 Y HN 0.557 nan 8.280 nan 0.000 0.561 26 T N 4.390 118.850 114.554 -0.157 0.000 2.816 26 T HA 0.661 5.009 4.350 -0.003 0.000 0.299 26 T C -1.338 173.231 174.700 -0.219 0.000 1.230 26 T CA -0.728 61.229 62.100 -0.239 0.000 1.007 26 T CB 2.093 70.676 68.868 -0.474 0.000 1.289 26 T HN 0.553 nan 8.240 nan 0.000 0.508 27 I N -0.683 119.929 120.570 0.070 0.000 3.181 27 I HA 0.589 4.757 4.170 -0.003 0.000 0.311 27 I C 0.491 176.800 176.117 0.320 0.000 1.287 27 I CA 0.406 61.859 61.300 0.255 0.000 0.958 27 I CB 1.595 39.706 38.000 0.186 0.000 1.294 27 I HN 0.951 nan 8.210 nan 0.000 0.467 28 G N 3.758 112.723 108.800 0.276 0.000 2.550 28 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.277 28 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.277 28 G C -0.176 174.822 174.900 0.163 0.000 1.190 28 G CA 0.270 45.481 45.100 0.185 0.000 0.971 28 G HN 0.766 nan 8.290 nan 0.000 0.559 29 I N 2.703 123.331 120.570 0.097 0.000 2.318 29 I HA 0.463 4.631 4.170 -0.003 0.000 0.285 29 I C 1.410 177.644 176.117 0.195 0.000 1.127 29 I CA 0.752 62.011 61.300 -0.069 0.000 1.243 29 I CB 0.136 37.745 38.000 -0.652 0.000 1.498 29 I HN 1.803 nan 8.210 nan 0.000 0.535 30 G N 2.976 111.958 108.800 0.303 0.000 2.221 30 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.265 30 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.265 30 G C 0.110 175.214 174.900 0.339 0.000 1.041 30 G CA 0.027 45.366 45.100 0.398 0.000 0.807 30 G HN 0.765 nan 8.290 nan 0.000 0.502 31 H N -0.351 118.836 119.070 0.195 0.000 2.820 31 H HA 0.534 5.089 4.556 -0.003 0.000 0.278 31 H C 0.651 175.995 175.328 0.027 0.000 1.142 31 H CA -0.890 55.215 56.048 0.095 0.000 1.346 31 H CB 0.411 30.242 29.762 0.115 0.000 1.438 31 H HN 0.362 nan 8.280 nan 0.000 0.473 32 L N 5.551 126.516 121.223 -0.430 0.000 2.455 32 L HA 0.052 4.390 4.340 -0.003 0.000 0.272 32 L C -0.119 176.539 176.870 -0.354 0.000 1.174 32 L CA 0.526 55.190 54.840 -0.294 0.000 0.869 32 L CB 0.270 42.187 42.059 -0.237 0.000 1.130 32 L HN 0.874 nan 8.230 nan 0.000 0.474 33 L N 3.148 124.304 121.223 -0.111 0.000 2.316 33 L HA 0.261 4.599 4.340 -0.003 0.000 0.207 33 L C 0.778 177.625 176.870 -0.038 0.000 1.070 33 L CA 0.724 55.550 54.840 -0.023 0.000 0.820 33 L CB 0.027 42.129 42.059 0.072 0.000 0.992 33 L HN 0.826 nan 8.230 nan 0.000 0.466 34 T N -1.951 112.582 114.554 -0.035 0.000 2.831 34 T HA 0.157 4.505 4.350 -0.003 0.000 0.333 34 T C -0.618 173.996 174.700 -0.144 0.000 1.684 34 T CA -0.646 61.412 62.100 -0.070 0.000 1.049 34 T CB 1.284 70.159 68.868 0.010 0.000 1.518 34 T HN -0.021 nan 8.240 nan 0.000 0.491 35 K N 0.972 121.201 120.400 -0.284 0.000 2.404 35 K HA 0.231 4.549 4.320 -0.003 0.000 0.194 35 K C 0.842 177.353 176.600 -0.148 0.000 1.023 35 K CA -0.086 55.866 56.287 -0.559 0.000 1.094 35 K CB 0.358 32.354 32.500 -0.839 0.000 0.841 35 K HN 0.422 nan 8.250 nan 0.000 0.523 36 S N 2.035 117.725 115.700 -0.017 0.000 2.562 36 S HA 0.092 4.561 4.470 -0.003 0.000 0.281 36 S C -1.705 173.005 174.600 0.184 0.000 1.333 36 S CA -1.363 56.882 58.200 0.075 0.000 1.052 36 S CB 0.642 63.884 63.200 0.070 0.000 0.884 36 S HN 0.019 nan 8.310 nan 0.000 0.506 37 P HA 0.096 nan 4.420 nan 0.000 0.249 37 P C -0.067 177.419 177.300 0.309 0.000 1.229 37 P CA 0.089 63.301 63.100 0.187 0.000 0.788 37 P CB -0.017 31.746 31.700 0.105 0.000 1.072 38 S N 0.672 116.522 115.700 0.250 0.000 2.411 38 S HA 0.192 4.660 4.470 -0.003 0.000 0.294 38 S C 1.048 175.670 174.600 0.036 0.000 1.115 38 S CA -0.685 57.604 58.200 0.148 0.000 1.071 38 S CB 0.022 63.260 63.200 0.064 0.000 0.967 38 S HN -0.124 nan 8.310 nan 0.000 0.488 39 L N 6.154 127.310 121.223 -0.111 0.000 2.131 39 L HA -0.003 4.335 4.340 -0.003 0.000 0.210 39 L C 1.940 178.646 176.870 -0.274 0.000 1.092 39 L CA 1.797 56.331 54.840 -0.510 0.000 0.759 39 L CB -0.632 41.188 42.059 -0.399 0.000 0.903 39 L HN 0.637 nan 8.230 nan 0.000 0.435 40 N N 0.122 118.747 118.700 -0.124 0.000 2.120 40 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 40 N C 1.849 177.315 175.510 -0.074 0.000 1.024 40 N CA 1.506 54.507 53.050 -0.083 0.000 0.852 40 N CB -0.361 38.101 38.487 -0.040 0.000 1.003 40 N HN 0.532 nan 8.380 nan 0.000 0.424 41 A N 1.060 123.848 122.820 -0.054 0.000 1.883 41 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 41 A C 2.385 179.945 177.584 -0.041 0.000 1.186 41 A CA 2.088 54.109 52.037 -0.027 0.000 0.624 41 A CB -0.901 18.104 19.000 0.008 0.000 0.822 41 A HN 0.325 nan 8.150 nan 0.000 0.444 42 A N -0.357 122.409 122.820 -0.090 0.000 1.902 42 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 42 A C 2.113 179.649 177.584 -0.080 0.000 1.181 42 A CA 1.923 53.907 52.037 -0.089 0.000 0.623 42 A CB -0.438 18.408 19.000 -0.257 0.000 0.818 42 A HN 0.560 nan 8.150 nan 0.000 0.443 43 K N -0.433 119.899 120.400 -0.114 0.000 2.097 43 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 43 K C 2.457 179.037 176.600 -0.034 0.000 1.049 43 K CA 1.348 57.593 56.287 -0.071 0.000 0.933 43 K CB -0.202 32.252 32.500 -0.077 0.000 0.717 43 K HN 0.484 nan 8.250 nan 0.000 0.442 44 S N 1.004 116.685 115.700 -0.032 0.000 2.368 44 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 44 S C 1.816 176.415 174.600 -0.003 0.000 1.030 44 S CA 1.196 59.387 58.200 -0.016 0.000 0.999 44 S CB -0.097 63.094 63.200 -0.015 0.000 0.844 44 S HN 0.188 nan 8.310 nan 0.000 0.459 45 E N 0.836 121.037 120.200 0.002 0.000 2.106 45 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 45 E C 2.079 178.703 176.600 0.039 0.000 0.984 45 E CA 0.879 57.293 56.400 0.023 0.000 0.806 45 E CB -0.612 29.107 29.700 0.031 0.000 0.750 45 E HN 0.513 nan 8.360 nan 0.000 0.458 46 L N 1.927 123.169 121.223 0.032 0.000 2.017 46 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 46 L C 1.486 178.364 176.870 0.013 0.000 1.073 46 L CA 1.944 56.804 54.840 0.034 0.000 0.745 46 L CB -0.532 41.542 42.059 0.025 0.000 0.894 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.294 120.109 120.400 0.005 0.000 2.144 47 D HA -0.225 4.413 4.640 -0.003 0.000 0.199 47 D C 2.128 178.429 176.300 0.002 0.000 0.984 47 D CA 1.477 55.477 54.000 0.000 0.000 0.834 47 D CB -0.102 40.696 40.800 -0.003 0.000 0.955 47 D HN 0.446 nan 8.370 nan 0.000 0.465 48 K N 0.637 121.040 120.400 0.006 0.000 2.057 48 K HA -0.051 4.267 4.320 -0.003 0.000 0.206 48 K C 1.987 178.592 176.600 0.007 0.000 1.050 48 K CA 1.192 57.484 56.287 0.007 0.000 0.935 48 K CB -0.012 32.495 32.500 0.011 0.000 0.715 48 K HN 0.019 nan 8.250 nan 0.000 0.439 49 A N 1.189 124.016 122.820 0.012 0.000 1.902 49 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 49 A C 1.975 179.542 177.584 -0.028 0.000 1.181 49 A CA 1.208 53.243 52.037 -0.004 0.000 0.623 49 A CB -0.319 18.676 19.000 -0.007 0.000 0.818 49 A HN 0.310 nan 8.150 nan 0.000 0.443 50 I N -1.602 118.954 120.570 -0.023 0.000 2.852 50 I HA 0.102 4.270 4.170 -0.003 0.000 0.264 50 I C 1.824 177.935 176.117 -0.010 0.000 1.179 50 I CA 1.399 62.687 61.300 -0.021 0.000 1.480 50 I CB -1.213 36.778 38.000 -0.015 0.000 1.111 50 I HN 0.547 nan 8.210 nan 0.000 0.441 51 G N 2.524 111.320 108.800 -0.006 0.000 2.130 51 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.216 51 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.216 51 G C 0.369 175.268 174.900 -0.002 0.000 0.999 51 G CA 0.362 45.460 45.100 -0.003 0.000 0.686 51 G HN 0.574 nan 8.290 nan 0.000 0.515 52 R N -1.629 118.870 120.500 -0.002 0.000 2.733 52 R HA 0.503 4.842 4.340 -0.003 0.000 0.272 52 R C -1.251 175.048 176.300 -0.002 0.000 1.029 52 R CA -1.083 55.016 56.100 -0.001 0.000 0.888 52 R CB 0.329 30.629 30.300 -0.001 0.000 1.251 52 R HN -0.004 nan 8.270 nan 0.000 0.464 53 N N 1.245 119.944 118.700 -0.002 0.000 2.448 53 N HA 0.014 4.752 4.740 -0.003 0.000 0.250 53 N C 0.209 175.718 175.510 -0.002 0.000 1.136 53 N CA 0.400 53.449 53.050 -0.003 0.000 0.953 53 N CB 1.331 39.816 38.487 -0.003 0.000 1.251 53 N HN 0.698 nan 8.380 nan 0.000 0.502 54 T N -0.159 114.394 114.554 -0.002 0.000 3.037 54 T HA 0.007 4.355 4.350 -0.003 0.000 0.251 54 T C 0.817 175.517 174.700 -0.001 0.000 1.079 54 T CA -0.039 62.062 62.100 0.000 0.000 1.067 54 T CB 0.029 68.898 68.868 0.003 0.000 0.948 54 T HN 0.497 nan 8.240 nan 0.000 0.496 55 N N 0.980 119.676 118.700 -0.006 0.000 2.735 55 N HA -0.156 4.582 4.740 -0.003 0.000 0.248 55 N C 0.956 176.463 175.510 -0.005 0.000 1.083 55 N CA 1.315 54.360 53.050 -0.008 0.000 0.703 55 N CB -1.593 36.891 38.487 -0.006 0.000 1.005 55 N HN 1.033 nan 8.380 nan 0.000 0.550 56 G N -2.762 106.034 108.800 -0.007 0.000 2.166 56 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.260 56 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.260 56 G C -0.004 174.912 174.900 0.026 0.000 0.986 56 G CA 0.645 45.746 45.100 0.002 0.000 0.683 56 G HN 0.772 nan 8.290 nan 0.000 0.527 57 V N 1.549 121.477 119.914 0.024 0.000 2.656 57 V HA 0.792 4.910 4.120 -0.003 0.000 0.307 57 V C 0.478 176.589 176.094 0.028 0.000 1.051 57 V CA -0.441 61.879 62.300 0.032 0.000 0.893 57 V CB 1.921 33.759 31.823 0.025 0.000 0.999 57 V HN 0.662 nan 8.190 nan 0.000 0.426 58 I N 0.747 121.338 120.570 0.035 0.000 3.239 58 I HA 0.877 5.045 4.170 -0.003 0.000 0.314 58 I C 0.218 176.350 176.117 0.026 0.000 1.126 58 I CA -0.672 60.644 61.300 0.028 0.000 0.973 58 I CB 2.500 40.519 38.000 0.030 0.000 1.252 58 I HN 0.647 nan 8.210 nan 0.000 0.463 59 T N -1.253 113.314 114.554 0.021 0.000 2.862 59 T HA 0.310 4.659 4.350 -0.003 0.000 0.276 59 T C 0.756 175.470 174.700 0.023 0.000 0.974 59 T CA -0.471 61.641 62.100 0.019 0.000 0.966 59 T CB 1.823 70.700 68.868 0.014 0.000 1.072 59 T HN 0.889 nan 8.240 nan 0.000 0.538 60 K N 0.087 120.499 120.400 0.020 0.000 2.057 60 K HA -0.164 4.155 4.320 -0.003 0.000 0.207 60 K C 1.527 178.146 176.600 0.033 0.000 1.049 60 K CA 1.802 58.103 56.287 0.023 0.000 0.931 60 K CB -0.376 32.132 32.500 0.014 0.000 0.714 60 K HN 0.598 nan 8.250 nan 0.000 0.440 61 D N 0.707 121.123 120.400 0.026 0.000 2.123 61 D HA -0.154 4.485 4.640 -0.003 0.000 0.196 61 D C 1.685 178.007 176.300 0.037 0.000 0.992 61 D CA 1.304 55.322 54.000 0.029 0.000 0.833 61 D CB -0.058 40.752 40.800 0.018 0.000 0.954 61 D HN 0.365 nan 8.370 nan 0.000 0.455 62 E N 0.378 120.595 120.200 0.029 0.000 2.077 62 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 62 E C 2.109 178.732 176.600 0.038 0.000 0.989 62 E CA 1.058 57.473 56.400 0.025 0.000 0.800 62 E CB -0.095 29.613 29.700 0.014 0.000 0.746 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.402 124.252 122.820 0.051 0.000 1.908 63 A HA -0.268 4.051 4.320 -0.003 0.000 0.218 63 A C 1.931 179.597 177.584 0.136 0.000 1.181 63 A CA 1.661 53.744 52.037 0.076 0.000 0.627 63 A CB -0.452 18.587 19.000 0.064 0.000 0.818 63 A HN 0.180 nan 8.150 nan 0.000 0.445 64 E N -0.677 119.604 120.200 0.135 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 64 E C 2.065 178.797 176.600 0.219 0.000 0.985 64 E CA 1.215 57.746 56.400 0.220 0.000 0.814 64 E CB -0.090 29.700 29.700 0.150 0.000 0.752 64 E HN 0.687 nan 8.360 nan 0.000 0.466 65 K N 1.090 121.565 120.400 0.125 0.000 2.026 65 K HA -0.143 4.176 4.320 -0.003 0.000 0.208 65 K C 2.076 178.738 176.600 0.105 0.000 1.048 65 K CA 0.994 57.336 56.287 0.091 0.000 0.929 65 K CB -0.040 32.486 32.500 0.043 0.000 0.713 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 0.206 121.475 121.223 0.076 0.000 2.083 66 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 66 L C 2.412 179.424 176.870 0.238 0.000 1.083 66 L CA 1.210 56.068 54.840 0.030 0.000 0.752 66 L CB -0.472 41.477 42.059 -0.184 0.000 0.899 66 L HN 0.263 nan 8.230 nan 0.000 0.433 67 F N 1.058 121.105 119.950 0.161 0.000 2.102 67 F HA -0.249 4.277 4.527 -0.003 0.000 0.298 67 F C 2.509 178.493 175.800 0.307 0.000 1.105 67 F CA 1.247 59.412 58.000 0.276 0.000 1.239 67 F CB -0.022 39.132 39.000 0.256 0.000 0.991 67 F HN 0.140 nan 8.300 nan 0.000 0.474 68 N N 0.698 119.546 118.700 0.246 0.000 2.069 68 N HA -0.232 4.506 4.740 -0.003 0.000 0.191 68 N C 1.715 177.295 175.510 0.116 0.000 1.031 68 N CA 1.776 54.940 53.050 0.190 0.000 0.852 68 N CB -0.651 37.922 38.487 0.144 0.000 1.018 68 N HN 0.524 nan 8.380 nan 0.000 0.423 69 Q N 0.294 120.163 119.800 0.115 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 69 Q C 1.105 177.155 176.000 0.083 0.000 0.978 69 Q CA 1.192 57.045 55.803 0.083 0.000 0.844 69 Q CB -0.033 28.746 28.738 0.068 0.000 0.898 69 Q HN 0.368 nan 8.270 nan 0.000 0.426 70 D N -0.157 120.329 120.400 0.144 0.000 2.144 70 D HA -0.103 4.535 4.640 -0.003 0.000 0.200 70 D C 1.964 178.340 176.300 0.127 0.000 0.978 70 D CA 0.776 54.847 54.000 0.120 0.000 0.833 70 D CB -0.090 40.815 40.800 0.174 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.470 71 V N 1.114 121.068 119.914 0.067 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.003 0.000 0.245 71 V C 2.133 178.183 176.094 -0.074 0.000 1.045 71 V CA 1.692 63.919 62.300 -0.122 0.000 1.024 71 V CB -0.393 30.995 31.823 -0.726 0.000 0.651 71 V HN 0.063 nan 8.190 nan 0.000 0.449 72 D N 0.294 120.677 120.400 -0.028 0.000 2.123 72 D HA -0.145 4.493 4.640 -0.003 0.000 0.196 72 D C 2.132 178.422 176.300 -0.017 0.000 0.992 72 D CA 1.588 55.585 54.000 -0.004 0.000 0.833 72 D CB -0.148 40.669 40.800 0.028 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 A N 0.256 123.070 122.820 -0.010 0.000 1.969 73 A HA 0.057 4.375 4.320 -0.003 0.000 0.218 73 A C 2.301 179.859 177.584 -0.043 0.000 1.169 73 A CA 2.006 54.028 52.037 -0.026 0.000 0.635 73 A CB -0.740 18.244 19.000 -0.027 0.000 0.810 73 A HN 0.286 nan 8.150 nan 0.000 0.445 74 A N -0.493 122.311 122.820 -0.026 0.000 1.898 74 A HA 0.035 4.353 4.320 -0.003 0.000 0.216 74 A C 2.212 179.750 177.584 -0.077 0.000 1.181 74 A CA 1.664 53.686 52.037 -0.025 0.000 0.620 74 A CB -0.891 18.149 19.000 0.067 0.000 0.819 74 A HN 0.355 nan 8.150 nan 0.000 0.442 75 V N 0.179 120.040 119.914 -0.088 0.000 2.295 75 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 75 V C 2.629 178.621 176.094 -0.170 0.000 1.049 75 V CA 2.309 64.513 62.300 -0.160 0.000 1.024 75 V CB -0.858 30.899 31.823 -0.109 0.000 0.648 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.090 120.529 120.500 -0.102 0.000 2.105 76 R HA -0.128 4.210 4.340 -0.003 0.000 0.239 76 R C 2.446 178.692 176.300 -0.090 0.000 1.135 76 R CA 1.459 57.508 56.100 -0.084 0.000 0.967 76 R CB -0.803 29.468 30.300 -0.049 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.442 77 G N 1.019 109.766 108.800 -0.088 0.000 2.402 77 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.216 77 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.216 77 G C 1.437 176.279 174.900 -0.097 0.000 1.162 77 G CA 0.458 45.511 45.100 -0.079 0.000 0.777 77 G HN 0.160 nan 8.290 nan 0.000 0.539 78 I N 0.447 120.928 120.570 -0.147 0.000 2.179 78 I HA -0.124 4.044 4.170 -0.003 0.000 0.242 78 I C 2.622 178.639 176.117 -0.166 0.000 1.088 78 I CA 0.726 61.918 61.300 -0.180 0.000 1.357 78 I CB -0.166 37.629 38.000 -0.341 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N -0.008 121.096 121.223 -0.197 0.000 2.191 79 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 79 L C 2.485 179.318 176.870 -0.063 0.000 1.103 79 L CA 1.229 55.993 54.840 -0.127 0.000 0.769 79 L CB -0.531 41.455 42.059 -0.122 0.000 0.908 79 L HN 0.186 nan 8.230 nan 0.000 0.438 80 R N -0.640 119.823 120.500 -0.061 0.000 2.246 80 R HA 0.048 4.386 4.340 -0.003 0.000 0.199 80 R C 0.780 177.062 176.300 -0.030 0.000 0.984 80 R CA -0.092 55.985 56.100 -0.038 0.000 1.015 80 R CB -0.029 30.249 30.300 -0.037 0.000 0.930 80 R HN 0.278 nan 8.270 nan 0.000 0.475 81 N N 0.766 119.445 118.700 -0.036 0.000 2.444 81 N HA 0.067 4.806 4.740 -0.003 0.000 0.271 81 N C 0.442 175.946 175.510 -0.011 0.000 1.069 81 N CA 0.074 53.109 53.050 -0.023 0.000 0.965 81 N CB 1.690 40.161 38.487 -0.027 0.000 1.092 81 N HN 0.029 nan 8.380 nan 0.000 0.476 82 A N 4.229 127.045 122.820 -0.006 0.000 2.070 82 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 82 A C 1.755 179.342 177.584 0.005 0.000 1.159 82 A CA 1.402 53.438 52.037 -0.000 0.000 0.656 82 A CB 0.043 19.042 19.000 -0.002 0.000 0.800 82 A HN 0.703 nan 8.150 nan 0.000 0.453 83 K N -0.558 119.844 120.400 0.004 0.000 2.242 83 K HA 0.289 4.607 4.320 -0.003 0.000 0.200 83 K C 1.544 178.155 176.600 0.018 0.000 1.050 83 K CA 0.588 56.880 56.287 0.008 0.000 0.981 83 K CB -0.166 32.339 32.500 0.007 0.000 0.795 83 K HN 0.438 nan 8.250 nan 0.000 0.477 84 L N 0.604 121.836 121.223 0.015 0.000 2.209 84 L HA 0.078 4.416 4.340 -0.003 0.000 0.207 84 L C 2.342 179.251 176.870 0.066 0.000 1.094 84 L CA 0.685 55.544 54.840 0.031 0.000 0.790 84 L CB -0.288 41.773 42.059 0.003 0.000 0.932 84 L HN 0.095 nan 8.230 nan 0.000 0.447 85 K N 0.984 121.408 120.400 0.041 0.000 2.020 85 K HA -0.174 4.145 4.320 -0.003 0.000 0.212 85 K C -0.528 176.146 176.600 0.123 0.000 1.050 85 K CA 1.819 58.148 56.287 0.069 0.000 0.929 85 K CB -0.820 31.700 32.500 0.033 0.000 0.714 85 K HN 0.153 nan 8.250 nan 0.000 0.443 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 1.495 178.851 177.300 0.093 0.000 1.149 86 P CA 1.028 64.173 63.100 0.075 0.000 0.817 86 P CB -0.023 31.703 31.700 0.042 0.000 0.785 87 V N -0.862 119.114 119.914 0.103 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.003 0.000 0.245 87 V C 2.547 178.740 176.094 0.164 0.000 1.043 87 V CA 1.760 64.129 62.300 0.114 0.000 1.014 87 V CB -1.536 30.345 31.823 0.097 0.000 0.645 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.306 121.642 120.300 0.061 0.000 2.128 88 Y HA -0.280 4.268 4.550 -0.005 0.000 0.284 88 Y C 2.428 178.364 175.900 0.061 0.000 1.154 88 Y CA 2.139 60.279 58.100 0.067 0.000 1.149 88 Y CB -0.221 38.267 38.460 0.046 0.000 0.976 88 Y HN 0.298 nan 8.280 nan 0.000 0.505 89 D N -0.729 119.790 120.400 0.199 0.000 2.178 89 D HA -0.163 4.475 4.640 -0.003 0.000 0.201 89 D C 2.338 178.649 176.300 0.018 0.000 0.980 89 D CA 1.568 55.620 54.000 0.088 0.000 0.842 89 D CB -0.403 40.466 40.800 0.115 0.000 0.948 89 D HN 0.479 nan 8.370 nan 0.000 0.472 90 S N -0.662 115.064 115.700 0.043 0.000 2.522 90 S HA 0.020 4.488 4.470 -0.003 0.000 0.227 90 S C 0.963 175.597 174.600 0.058 0.000 0.986 90 S CA -0.102 58.126 58.200 0.047 0.000 0.929 90 S CB -0.117 63.119 63.200 0.061 0.000 0.769 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 2.596 123.827 121.223 0.013 0.000 2.387 91 L HA 0.421 4.759 4.340 -0.003 0.000 0.266 91 L C 0.547 177.376 176.870 -0.069 0.000 1.059 91 L CA -1.054 53.801 54.840 0.026 0.000 0.801 91 L CB 0.613 42.673 42.059 0.002 0.000 1.223 91 L HN 0.344 nan 8.230 nan 0.000 0.456 92 D N 0.784 121.150 120.400 -0.057 0.000 2.398 92 D HA 0.082 4.720 4.640 -0.003 0.000 0.247 92 D C 0.758 176.962 176.300 -0.160 0.000 1.227 92 D CA -0.127 53.815 54.000 -0.096 0.000 0.980 92 D CB 1.358 42.096 40.800 -0.103 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.562 123.303 122.820 -0.133 0.000 1.933 93 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 93 A C 2.380 179.866 177.584 -0.163 0.000 1.175 93 A CA 1.498 53.464 52.037 -0.118 0.000 0.628 93 A CB -0.875 18.105 19.000 -0.032 0.000 0.814 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N -0.008 119.737 119.914 -0.282 0.000 2.307 94 V HA -0.254 3.864 4.120 -0.003 0.000 0.245 94 V C 2.606 178.369 176.094 -0.552 0.000 1.045 94 V CA 2.203 64.149 62.300 -0.589 0.000 1.024 94 V CB -0.822 30.518 31.823 -0.805 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.329 119.922 120.500 -0.415 0.000 2.120 95 R HA -0.095 4.243 4.340 -0.003 0.000 0.234 95 R C 2.523 178.694 176.300 -0.215 0.000 1.123 95 R CA 1.152 57.049 56.100 -0.340 0.000 0.975 95 R CB -0.346 29.842 30.300 -0.187 0.000 0.866 95 R HN 0.464 nan 8.270 nan 0.000 0.446 96 R N 0.446 120.833 120.500 -0.189 0.000 2.091 96 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 96 R C 2.349 178.654 176.300 0.007 0.000 1.136 96 R CA 1.462 57.474 56.100 -0.147 0.000 0.959 96 R CB -0.362 29.707 30.300 -0.386 0.000 0.856 96 R HN 0.211 nan 8.270 nan 0.000 0.437 97 A N 1.093 123.869 122.820 -0.073 0.000 1.940 97 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 97 A C 2.352 179.868 177.584 -0.113 0.000 1.176 97 A CA 1.743 53.773 52.037 -0.012 0.000 0.631 97 A CB -0.622 18.461 19.000 0.138 0.000 0.814 97 A HN 0.425 nan 8.150 nan 0.000 0.446 98 A N -0.609 122.003 122.820 -0.347 0.000 1.908 98 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 98 A C 2.141 179.554 177.584 -0.285 0.000 1.181 98 A CA 1.775 53.466 52.037 -0.577 0.000 0.627 98 A CB -0.589 17.471 19.000 -1.567 0.000 0.818 98 A HN 0.651 nan 8.150 nan 0.000 0.445 99 L N -0.184 121.025 121.223 -0.023 0.000 2.093 99 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 99 L C 2.219 179.165 176.870 0.126 0.000 1.085 99 L CA 1.537 56.537 54.840 0.267 0.000 0.755 99 L CB -0.350 41.942 42.059 0.387 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.378 120.257 120.570 0.107 0.000 2.226 100 I HA -0.317 3.851 4.170 -0.003 0.000 0.245 100 I C 2.393 178.546 176.117 0.061 0.000 1.100 100 I CA 1.350 62.690 61.300 0.066 0.000 1.374 100 I CB -0.624 37.402 38.000 0.044 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.365 120.081 118.700 0.027 0.000 2.036 101 N HA -0.225 4.514 4.740 -0.003 0.000 0.195 101 N C 1.968 177.543 175.510 0.107 0.000 1.037 101 N CA 1.933 55.010 53.050 0.046 0.000 0.855 101 N CB -0.143 38.367 38.487 0.037 0.000 1.033 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N 0.006 119.630 119.600 0.041 0.000 2.117 102 M HA -0.132 4.346 4.480 -0.003 0.000 0.262 102 M C 2.227 178.480 176.300 -0.078 0.000 1.065 102 M CA 1.043 56.278 55.300 -0.109 0.000 1.114 102 M CB -0.135 32.281 32.600 -0.307 0.000 1.361 102 M HN -0.035 nan 8.290 nan 0.000 0.408 103 V N -0.222 119.681 119.914 -0.018 0.000 2.407 103 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 103 V C 2.078 178.208 176.094 0.059 0.000 1.055 103 V CA 1.744 64.038 62.300 -0.011 0.000 1.049 103 V CB -0.753 31.062 31.823 -0.013 0.000 0.662 103 V HN 0.372 nan 8.190 nan 0.000 0.455 104 F N 0.645 120.578 119.950 -0.029 0.000 2.134 104 F HA -0.232 4.292 4.527 -0.004 0.000 0.299 104 F C 2.575 178.391 175.800 0.028 0.000 1.097 104 F CA 2.353 60.357 58.000 0.006 0.000 1.264 104 F CB -0.163 38.859 39.000 0.037 0.000 1.001 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.130 120.129 119.800 0.332 0.000 2.049 105 Q HA -0.185 4.153 4.340 -0.003 0.000 0.198 105 Q C 1.947 178.010 176.000 0.106 0.000 0.971 105 Q CA 2.076 58.032 55.803 0.255 0.000 0.833 105 Q CB -0.094 28.819 28.738 0.293 0.000 0.896 105 Q HN 0.627 nan 8.270 nan 0.000 0.434 106 M N -2.556 117.058 119.600 0.022 0.000 2.313 106 M HA 0.416 4.894 4.480 -0.003 0.000 0.273 106 M C 0.418 176.705 176.300 -0.023 0.000 1.049 106 M CA 0.460 55.758 55.300 -0.003 0.000 1.004 106 M CB 1.398 33.978 32.600 -0.033 0.000 1.461 106 M HN 0.092 nan 8.290 nan 0.000 0.514 107 G N 2.355 111.128 108.800 -0.045 0.000 2.721 107 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.686 107 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.686 107 G C -0.003 174.869 174.900 -0.047 0.000 1.236 107 G CA 0.079 45.147 45.100 -0.053 0.000 0.786 107 G HN 0.627 nan 8.290 nan 0.000 0.616 108 E N 0.066 120.237 120.200 -0.048 0.000 2.065 108 E HA -0.217 4.131 4.350 -0.003 0.000 0.201 108 E C 2.371 178.956 176.600 -0.025 0.000 1.016 108 E CA 2.401 58.776 56.400 -0.042 0.000 0.818 108 E CB -0.345 29.328 29.700 -0.044 0.000 0.749 108 E HN 0.628 nan 8.360 nan 0.000 0.453 109 T N -0.133 114.411 114.554 -0.017 0.000 2.720 109 T HA -0.136 4.213 4.350 -0.003 0.000 0.268 109 T C 1.618 176.335 174.700 0.027 0.000 1.037 109 T CA 1.382 63.483 62.100 0.001 0.000 1.144 109 T CB -0.637 68.229 68.868 -0.003 0.000 0.864 109 T HN 0.484 nan 8.240 nan 0.000 0.444 110 G N 0.669 109.486 108.800 0.029 0.000 2.402 110 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 110 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 110 G C 1.680 176.660 174.900 0.134 0.000 1.162 110 G CA 0.856 46.007 45.100 0.084 0.000 0.777 110 G HN 0.455 nan 8.290 nan 0.000 0.539 111 V N 1.573 121.481 119.914 -0.009 0.000 2.515 111 V HA -0.064 4.054 4.120 -0.003 0.000 0.250 111 V C 3.270 179.383 176.094 0.032 0.000 1.058 111 V CA 1.668 63.897 62.300 -0.118 0.000 1.064 111 V CB -0.730 30.957 31.823 -0.226 0.000 0.675 111 V HN 0.451 nan 8.190 nan 0.000 0.461 112 A N 0.722 123.564 122.820 0.036 0.000 2.076 112 A HA -0.085 4.233 4.320 -0.003 0.000 0.220 112 A C 2.255 179.890 177.584 0.084 0.000 1.160 112 A CA 1.704 53.767 52.037 0.043 0.000 0.653 112 A CB -0.841 18.170 19.000 0.017 0.000 0.801 112 A HN 0.559 nan 8.150 nan 0.000 0.455 113 G N -2.067 106.818 108.800 0.141 0.000 2.813 113 G HA2 0.127 4.086 3.960 -0.003 0.000 0.209 113 G HA3 0.127 4.086 3.960 -0.003 0.000 0.209 113 G C 0.489 175.472 174.900 0.139 0.000 1.150 113 G CA -0.186 44.982 45.100 0.113 0.000 0.785 113 G HN 0.455 nan 8.290 nan 0.000 0.535 114 F N 2.425 122.351 119.950 -0.040 0.000 2.705 114 F HA 0.132 4.656 4.527 -0.004 0.000 0.355 114 F C 2.026 177.795 175.800 -0.052 0.000 1.172 114 F CA -0.525 57.454 58.000 -0.037 0.000 1.332 114 F CB -0.167 38.803 39.000 -0.049 0.000 1.621 114 F HN -0.030 nan 8.300 nan 0.000 0.605 115 T N -0.436 114.153 114.554 0.058 0.000 2.592 115 T HA -0.308 4.040 4.350 -0.003 0.000 0.267 115 T C 1.960 176.624 174.700 -0.060 0.000 1.060 115 T CA 1.895 63.991 62.100 -0.007 0.000 1.167 115 T CB -0.147 68.701 68.868 -0.034 0.000 0.863 115 T HN 0.423 nan 8.240 nan 0.000 0.431 116 N N 0.791 119.439 118.700 -0.087 0.000 2.120 116 N HA -0.025 4.714 4.740 -0.003 0.000 0.188 116 N C 2.255 177.644 175.510 -0.201 0.000 1.024 116 N CA 1.039 53.964 53.050 -0.209 0.000 0.852 116 N CB -0.605 37.789 38.487 -0.155 0.000 1.003 116 N HN 0.263 nan 8.380 nan 0.000 0.424 117 S N 1.257 116.979 115.700 0.038 0.000 2.368 117 S HA 0.046 4.514 4.470 -0.003 0.000 0.225 117 S C 2.143 176.757 174.600 0.022 0.000 1.030 117 S CA 0.544 58.826 58.200 0.136 0.000 0.999 117 S CB -0.203 63.138 63.200 0.234 0.000 0.844 117 S HN 0.225 nan 8.310 nan 0.000 0.459 118 L N 0.991 122.211 121.223 -0.006 0.000 2.012 118 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 118 L C 2.740 179.576 176.870 -0.057 0.000 1.073 118 L CA 1.547 56.367 54.840 -0.033 0.000 0.748 118 L CB -0.517 41.537 42.059 -0.009 0.000 0.891 118 L HN 0.289 nan 8.230 nan 0.000 0.431 119 R N -0.384 120.041 120.500 -0.125 0.000 2.081 119 R HA -0.201 4.137 4.340 -0.003 0.000 0.235 119 R C 2.390 178.603 176.300 -0.145 0.000 1.131 119 R CA 1.737 57.735 56.100 -0.170 0.000 0.960 119 R CB -0.431 29.712 30.300 -0.263 0.000 0.856 119 R HN 0.312 nan 8.270 nan 0.000 0.436 120 Y N 0.648 120.912 120.300 -0.061 0.000 2.224 120 Y HA -0.208 4.342 4.550 -0.001 0.000 0.289 120 Y C 2.304 178.117 175.900 -0.145 0.000 1.146 120 Y CA 0.904 58.947 58.100 -0.095 0.000 1.182 120 Y CB -0.087 38.335 38.460 -0.063 0.000 0.983 120 Y HN 0.062 nan 8.280 nan 0.000 0.524 121 L N -0.469 120.791 121.223 0.063 0.000 2.056 121 L HA -0.242 4.096 4.340 -0.003 0.000 0.207 121 L C 2.539 179.402 176.870 -0.011 0.000 1.078 121 L CA 1.335 56.212 54.840 0.062 0.000 0.749 121 L CB -0.505 41.588 42.059 0.058 0.000 0.901 121 L HN 0.198 nan 8.230 nan 0.000 0.433 122 Q N 0.101 119.890 119.800 -0.017 0.000 2.135 122 Q HA -0.247 4.092 4.340 -0.003 0.000 0.204 122 Q C 2.061 178.009 176.000 -0.087 0.000 0.981 122 Q CA 1.565 57.354 55.803 -0.023 0.000 0.856 122 Q CB 0.050 28.771 28.738 -0.028 0.000 0.902 122 Q HN 0.468 nan 8.270 nan 0.000 0.425 123 Q N -0.284 119.441 119.800 -0.125 0.000 2.444 123 Q HA 0.026 4.364 4.340 -0.003 0.000 0.206 123 Q C -0.425 175.375 176.000 -0.334 0.000 0.948 123 Q CA 0.310 56.016 55.803 -0.161 0.000 0.946 123 Q CB 0.418 29.104 28.738 -0.086 0.000 1.027 123 Q HN 0.210 nan 8.270 nan 0.000 0.513 124 K N 0.177 120.211 120.400 -0.611 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.003 0.000 0.273 124 K C -0.713 175.136 176.600 -1.251 0.000 1.123 124 K CA 0.517 55.984 56.287 -1.367 0.000 0.800 124 K CB -1.336 30.655 32.500 -0.847 0.000 1.238 124 K HN 0.227 nan 8.250 nan 0.000 0.492 125 R N 0.379 120.466 120.500 -0.688 0.000 3.171 125 R HA 0.110 4.448 4.340 -0.003 0.000 0.241 125 R C 0.723 176.865 176.300 -0.264 0.000 1.421 125 R CA -0.388 55.478 56.100 -0.391 0.000 1.444 125 R CB -0.143 30.052 30.300 -0.175 0.000 1.247 125 R HN 0.266 nan 8.270 nan 0.000 0.636 126 W N 0.949 122.243 121.300 -0.009 0.000 2.317 126 W HA -0.235 4.424 4.660 -0.002 0.000 0.318 126 W C 1.257 177.762 176.519 -0.025 0.000 1.227 126 W CA 0.619 57.966 57.345 0.003 0.000 1.269 126 W CB -0.113 29.363 29.460 0.027 0.000 1.155 126 W HN 0.388 nan 8.180 nan 0.000 0.484 127 D N 0.109 120.598 120.400 0.148 0.000 2.144 127 D HA -0.146 4.492 4.640 -0.003 0.000 0.200 127 D C 1.800 178.063 176.300 -0.062 0.000 0.978 127 D CA 1.522 55.551 54.000 0.049 0.000 0.833 127 D CB -0.587 40.223 40.800 0.017 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.470 128 E N 0.540 120.619 120.200 -0.201 0.000 2.106 128 E HA -0.080 4.268 4.350 -0.003 0.000 0.192 128 E C 2.098 178.436 176.600 -0.436 0.000 0.984 128 E CA 0.909 57.021 56.400 -0.479 0.000 0.806 128 E CB -0.045 29.097 29.700 -0.930 0.000 0.750 128 E HN 0.203 nan 8.360 nan 0.000 0.458 129 A N 1.653 124.364 122.820 -0.182 0.000 1.877 129 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 129 A C 2.427 180.076 177.584 0.108 0.000 1.186 129 A CA 1.794 53.889 52.037 0.095 0.000 0.620 129 A CB -0.769 18.339 19.000 0.181 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 A N -0.692 122.192 122.820 0.107 0.000 1.902 130 A HA -0.024 4.295 4.320 -0.003 0.000 0.217 130 A C 2.249 179.871 177.584 0.063 0.000 1.181 130 A CA 1.861 53.974 52.037 0.127 0.000 0.623 130 A CB -0.969 18.106 19.000 0.126 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 V N 1.112 121.026 119.914 -0.000 0.000 2.343 131 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 131 V C 2.513 178.603 176.094 -0.007 0.000 1.051 131 V CA 2.135 64.413 62.300 -0.037 0.000 1.036 131 V CB -0.884 30.898 31.823 -0.068 0.000 0.654 131 V HN 0.753 nan 8.190 nan 0.000 0.451 132 N N 0.151 118.883 118.700 0.053 0.000 2.188 132 N HA -0.116 4.623 4.740 -0.003 0.000 0.184 132 N C 1.884 177.502 175.510 0.180 0.000 1.018 132 N CA 1.265 54.397 53.050 0.137 0.000 0.858 132 N CB -0.058 38.602 38.487 0.289 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.862 122.224 121.223 0.231 0.000 2.131 133 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 133 L C 2.456 179.556 176.870 0.383 0.000 1.092 133 L CA 1.163 56.248 54.840 0.408 0.000 0.759 133 L CB -0.331 41.994 42.059 0.444 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.566 122.289 122.820 0.058 0.000 2.119 134 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 134 A C 1.291 178.737 177.584 -0.230 0.000 1.153 134 A CA 0.729 52.545 52.037 -0.369 0.000 0.692 134 A CB -0.252 18.248 19.000 -0.832 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.769 122.151 120.400 -0.029 0.000 2.307 135 K HA 0.257 4.575 4.320 -0.003 0.000 0.240 135 K C -0.629 176.013 176.600 0.069 0.000 1.214 135 K CA 0.207 56.496 56.287 0.002 0.000 1.149 135 K CB -0.089 32.412 32.500 0.000 0.000 1.668 135 K HN 0.500 nan 8.250 nan 0.000 0.314 136 S N -1.144 114.654 115.700 0.164 0.000 2.565 136 S HA 0.284 4.752 4.470 -0.003 0.000 0.269 136 S C 0.504 175.266 174.600 0.269 0.000 1.153 136 S CA -1.174 57.153 58.200 0.211 0.000 0.835 136 S CB 1.933 65.403 63.200 0.451 0.000 1.122 136 S HN 0.474 nan 8.310 nan 0.000 0.462 137 R N -0.206 120.427 120.500 0.223 0.000 2.081 137 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 137 R C 1.883 178.372 176.300 0.315 0.000 1.131 137 R CA 2.069 58.297 56.100 0.214 0.000 0.960 137 R CB -0.477 29.926 30.300 0.172 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.436 138 W N 0.689 122.126 121.300 0.229 0.000 2.317 138 W HA -0.324 4.335 4.660 -0.002 0.000 0.318 138 W C 1.882 178.532 176.519 0.218 0.000 1.227 138 W CA 1.994 59.485 57.345 0.243 0.000 1.269 138 W CB -1.075 28.598 29.460 0.355 0.000 1.155 138 W HN 0.206 nan 8.180 nan 0.000 0.484 139 Y N 1.627 121.925 120.300 -0.004 0.000 2.145 139 Y HA -0.282 4.267 4.550 -0.003 0.000 0.286 139 Y C 2.239 178.053 175.900 -0.143 0.000 1.145 139 Y CA 2.807 60.731 58.100 -0.294 0.000 1.148 139 Y CB -0.999 37.393 38.460 -0.114 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.455 118.322 118.700 0.129 0.000 2.166 140 N HA -0.188 4.551 4.740 -0.003 0.000 0.186 140 N C 1.650 177.126 175.510 -0.057 0.000 1.019 140 N CA 1.583 54.655 53.050 0.037 0.000 0.856 140 N CB -0.120 38.430 38.487 0.106 0.000 0.993 140 N HN 0.401 nan 8.380 nan 0.000 0.426 141 Q N -0.532 119.258 119.800 -0.018 0.000 2.187 141 Q HA 0.043 4.381 4.340 -0.003 0.000 0.199 141 Q C 0.407 176.359 176.000 -0.080 0.000 0.957 141 Q CA 1.055 56.844 55.803 -0.023 0.000 0.857 141 Q CB -0.028 28.736 28.738 0.042 0.000 0.929 141 Q HN 0.448 nan 8.270 nan 0.000 0.453 142 T N -1.675 112.784 114.554 -0.158 0.000 3.410 142 T HA 0.286 4.634 4.350 -0.003 0.000 0.328 142 T C -2.320 172.143 174.700 -0.396 0.000 1.567 142 T CA -1.556 60.428 62.100 -0.194 0.000 1.626 142 T CB 1.409 70.228 68.868 -0.082 0.000 0.939 142 T HN -0.111 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.217 143 P C 1.141 178.141 177.300 -0.501 0.000 1.150 143 P CA 1.013 63.674 63.100 -0.731 0.000 0.832 143 P CB 0.242 31.548 31.700 -0.658 0.000 0.787 144 N N -0.258 118.262 118.700 -0.299 0.000 2.142 144 N HA -0.114 4.624 4.740 -0.003 0.000 0.186 144 N C 1.991 177.392 175.510 -0.183 0.000 1.023 144 N CA 0.815 53.741 53.050 -0.206 0.000 0.852 144 N CB -0.800 37.602 38.487 -0.142 0.000 0.998 144 N HN 0.100 nan 8.380 nan 0.000 0.424 145 R N 1.008 121.411 120.500 -0.162 0.000 2.075 145 R HA 0.036 4.374 4.340 -0.003 0.000 0.232 145 R C 1.804 178.045 176.300 -0.099 0.000 1.126 145 R CA 1.224 57.279 56.100 -0.076 0.000 0.963 145 R CB -0.259 30.046 30.300 0.010 0.000 0.858 145 R HN 0.173 nan 8.270 nan 0.000 0.435 146 A N 1.441 124.047 122.820 -0.357 0.000 1.902 146 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 146 A C 2.075 179.539 177.584 -0.201 0.000 1.181 146 A CA 1.536 53.195 52.037 -0.630 0.000 0.623 146 A CB -0.314 17.863 19.000 -1.373 0.000 0.818 146 A HN 0.334 nan 8.150 nan 0.000 0.443 147 K N -0.593 119.714 120.400 -0.155 0.000 2.063 147 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 147 K C 2.326 178.931 176.600 0.009 0.000 1.048 147 K CA 1.570 57.859 56.287 0.003 0.000 0.928 147 K CB -0.198 32.284 32.500 -0.029 0.000 0.713 147 K HN 0.407 nan 8.250 nan 0.000 0.442 148 R N 0.393 120.859 120.500 -0.057 0.000 2.073 148 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 148 R C 2.350 178.715 176.300 0.109 0.000 1.134 148 R CA 1.378 57.411 56.100 -0.110 0.000 0.952 148 R CB -0.474 29.591 30.300 -0.391 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.401 121.449 119.914 0.223 0.000 2.295 149 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 149 V C 2.268 178.535 176.094 0.288 0.000 1.049 149 V CA 1.754 64.234 62.300 0.300 0.000 1.024 149 V CB -0.380 31.743 31.823 0.500 0.000 0.648 149 V HN 0.283 nan 8.190 nan 0.000 0.447 150 I N -0.116 120.676 120.570 0.370 0.000 2.286 150 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 150 I C 2.523 178.791 176.117 0.253 0.000 1.115 150 I CA 1.811 63.355 61.300 0.406 0.000 1.392 150 I CB -0.605 37.588 38.000 0.321 0.000 1.065 150 I HN 0.304 nan 8.210 nan 0.000 0.418 151 T N -0.028 114.612 114.554 0.144 0.000 2.788 151 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 151 T C 1.892 176.605 174.700 0.022 0.000 1.044 151 T CA 1.934 64.079 62.100 0.074 0.000 1.139 151 T CB -0.257 68.633 68.868 0.037 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.319 115.876 114.554 0.005 0.000 2.746 152 T HA 0.007 4.355 4.350 -0.003 0.000 0.267 152 T C 1.572 176.123 174.700 -0.249 0.000 1.039 152 T CA 1.026 63.029 62.100 -0.161 0.000 1.142 152 T CB -0.490 68.267 68.868 -0.184 0.000 0.866 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 0.884 120.781 119.950 -0.089 0.000 2.259 153 F HA 0.067 4.592 4.527 -0.002 0.000 0.298 153 F C 2.728 178.402 175.800 -0.211 0.000 1.088 153 F CA 0.621 58.538 58.000 -0.137 0.000 1.358 153 F CB -0.064 38.970 39.000 0.056 0.000 1.040 153 F HN -0.045 nan 8.300 nan 0.000 0.505 154 R N 0.201 120.767 120.500 0.110 0.000 2.075 154 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 154 R C 2.164 178.381 176.300 -0.137 0.000 1.126 154 R CA 1.992 58.130 56.100 0.063 0.000 0.963 154 R CB -0.369 29.992 30.300 0.102 0.000 0.858 154 R HN 0.332 nan 8.270 nan 0.000 0.435 155 T N -4.393 110.054 114.554 -0.179 0.000 3.037 155 T HA 0.193 4.541 4.350 -0.003 0.000 0.252 155 T C 1.263 175.768 174.700 -0.325 0.000 1.073 155 T CA 0.520 62.496 62.100 -0.208 0.000 1.091 155 T CB 0.667 69.466 68.868 -0.116 0.000 0.935 155 T HN 0.387 nan 8.240 nan 0.000 0.488 156 G N 1.814 110.358 108.800 -0.426 0.000 2.160 156 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.251 156 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.251 156 G C 0.223 174.880 174.900 -0.404 0.000 1.008 156 G CA 0.783 45.601 45.100 -0.469 0.000 0.724 156 G HN 1.260 nan 8.290 nan 0.000 0.514 157 T N -4.620 109.725 114.554 -0.350 0.000 2.888 157 T HA 0.601 4.949 4.350 -0.003 0.000 0.288 157 T C 0.272 174.798 174.700 -0.289 0.000 1.063 157 T CA -0.596 61.337 62.100 -0.278 0.000 1.010 157 T CB 1.446 70.257 68.868 -0.095 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.304 121.607 121.300 0.005 0.000 3.194 158 W HA 0.266 4.924 4.660 -0.002 0.000 0.408 158 W C 0.687 177.266 176.519 0.101 0.000 1.072 158 W CA -0.615 56.771 57.345 0.068 0.000 1.953 158 W CB 0.201 29.683 29.460 0.037 0.000 1.091 158 W HN 0.739 nan 8.180 nan 0.000 0.699 159 D N 0.769 121.297 120.400 0.213 0.000 2.190 159 D HA -0.210 4.428 4.640 -0.003 0.000 0.200 159 D C 2.208 178.574 176.300 0.110 0.000 0.992 159 D CA 1.590 55.672 54.000 0.136 0.000 0.854 159 D CB -0.421 40.416 40.800 0.061 0.000 0.936 159 D HN 0.201 nan 8.370 nan 0.000 0.462 160 A N -0.774 122.110 122.820 0.106 0.000 2.119 160 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 160 A C 1.275 178.726 177.584 -0.222 0.000 1.153 160 A CA 0.731 52.723 52.037 -0.074 0.000 0.692 160 A CB -0.444 18.458 19.000 -0.163 0.000 0.799 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.572 119.801 120.300 0.121 0.000 2.444 161 Y HA 0.244 4.792 4.550 -0.003 0.000 0.249 161 Y C 0.737 176.661 175.900 0.040 0.000 1.134 161 Y CA -0.264 57.885 58.100 0.083 0.000 1.261 161 Y CB 0.372 38.903 38.460 0.117 0.000 1.143 161 Y HN 0.023 nan 8.280 nan 0.000 0.523 162 K N 2.008 122.517 120.400 0.182 0.000 2.326 162 K HA 0.020 4.338 4.320 -0.003 0.000 0.275 162 K C 0.011 176.642 176.600 0.051 0.000 1.018 162 K CA 0.342 56.692 56.287 0.105 0.000 0.962 162 K CB 0.209 32.771 32.500 0.103 0.000 0.953 162 K HN 0.301 nan 8.250 nan 0.000 0.475 163 N N 0.638 119.358 118.700 0.033 0.000 2.815 163 N HA -0.194 4.545 4.740 -0.003 0.000 0.249 163 N C -0.870 174.644 175.510 0.007 0.000 1.114 163 N CA 0.824 53.882 53.050 0.013 0.000 0.717 163 N CB -1.661 36.830 38.487 0.006 0.000 1.074 163 N HN 0.398 nan 8.380 nan 0.000 0.555 164 L N 0.000 121.234 121.223 0.019 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.077 42.059 0.029 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502