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 3l64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKEELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.633 176.300 -1.112 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.831 0.000 0.988 1 M CB 0.000 31.993 32.600 -1.012 0.000 1.302 2 N N 3.225 121.469 118.700 -0.760 0.000 2.902 2 N HA 0.563 5.199 4.740 -0.175 0.000 0.268 2 N C 0.195 175.534 175.510 -0.285 0.000 1.450 2 N CA -0.895 51.881 53.050 -0.458 0.000 0.819 2 N CB 0.431 38.826 38.487 -0.153 0.000 1.540 2 N HN 0.489 nan 8.380 nan 0.000 0.545 3 I N -0.444 120.085 120.570 -0.067 0.000 2.236 3 I HA -0.143 3.922 4.170 -0.175 0.000 0.249 3 I C 1.031 176.999 176.117 -0.249 0.000 1.102 3 I CA 1.587 62.806 61.300 -0.135 0.000 1.365 3 I CB -0.480 37.406 38.000 -0.190 0.000 1.051 3 I HN 0.623 nan 8.210 nan 0.000 0.420 4 F N 0.683 120.544 119.950 -0.147 0.000 2.163 4 F HA -0.103 4.320 4.527 -0.174 0.000 0.297 4 F C 2.489 178.316 175.800 0.045 0.000 1.094 4 F CA 1.633 59.581 58.000 -0.087 0.000 1.290 4 F CB -0.511 38.400 39.000 -0.148 0.000 1.017 4 F HN 0.098 nan 8.300 nan 0.000 0.483 5 E N -0.294 119.965 120.200 0.098 0.000 2.152 5 E HA -0.201 4.044 4.350 -0.175 0.000 0.192 5 E C 2.195 178.758 176.600 -0.062 0.000 0.983 5 E CA 0.857 57.262 56.400 0.008 0.000 0.818 5 E CB -0.170 29.471 29.700 -0.099 0.000 0.758 5 E HN 0.388 nan 8.360 nan 0.000 0.467 6 M N 0.709 120.198 119.600 -0.185 0.000 2.059 6 M HA -0.181 4.194 4.480 -0.175 0.000 0.259 6 M C 2.179 178.417 176.300 -0.103 0.000 1.072 6 M CA 1.494 56.611 55.300 -0.305 0.000 1.117 6 M CB -0.079 32.310 32.600 -0.350 0.000 1.320 6 M HN 0.147 nan 8.290 nan 0.000 0.408 7 L N -0.151 121.030 121.223 -0.070 0.000 2.129 7 L HA -0.256 3.979 4.340 -0.175 0.000 0.212 7 L C 2.594 179.451 176.870 -0.020 0.000 1.087 7 L CA 1.191 56.003 54.840 -0.047 0.000 0.757 7 L CB -0.643 41.316 42.059 -0.167 0.000 0.896 7 L HN 0.342 nan 8.230 nan 0.000 0.434 8 R N 0.627 121.133 120.500 0.010 0.000 2.092 8 R HA -0.104 4.131 4.340 -0.175 0.000 0.231 8 R C 1.956 178.251 176.300 -0.008 0.000 1.119 8 R CA 1.547 57.612 56.100 -0.059 0.000 0.970 8 R CB -0.459 29.849 30.300 0.013 0.000 0.864 8 R HN 0.300 nan 8.270 nan 0.000 0.440 9 I N 0.235 120.839 120.570 0.056 0.000 2.286 9 I HA -0.188 3.877 4.170 -0.175 0.000 0.245 9 I C 1.349 177.535 176.117 0.114 0.000 1.104 9 I CA 1.313 62.675 61.300 0.103 0.000 1.397 9 I CB -0.188 37.935 38.000 0.206 0.000 1.072 9 I HN 0.138 nan 8.210 nan 0.000 0.417 10 D N 0.492 120.984 120.400 0.154 0.000 2.103 10 D HA -0.122 4.413 4.640 -0.175 0.000 0.199 10 D C 2.087 178.456 176.300 0.115 0.000 0.978 10 D CA 1.111 55.206 54.000 0.159 0.000 0.829 10 D CB -0.089 40.844 40.800 0.222 0.000 0.981 10 D HN 0.300 nan 8.370 nan 0.000 0.464 11 E N 0.318 120.574 120.200 0.093 0.000 2.318 11 E HA 0.189 4.434 4.350 -0.175 0.000 0.193 11 E C 1.383 178.006 176.600 0.039 0.000 0.998 11 E CA 0.504 56.967 56.400 0.106 0.000 0.859 11 E CB 0.486 30.272 29.700 0.143 0.000 0.812 11 E HN 0.203 nan 8.360 nan 0.000 0.492 12 G N 1.759 110.553 108.800 -0.010 0.000 2.752 12 G HA2 -0.262 3.593 3.960 -0.175 0.000 0.234 12 G HA3 -0.262 3.593 3.960 -0.175 0.000 0.234 12 G C -0.677 174.185 174.900 -0.063 0.000 1.367 12 G CA -0.013 45.062 45.100 -0.041 0.000 0.879 12 G HN 0.256 nan 8.290 nan 0.000 0.563 13 L N -0.514 120.672 121.223 -0.061 0.000 2.409 13 L HA 0.903 5.138 4.340 -0.175 0.000 0.272 13 L C -0.046 176.802 176.870 -0.036 0.000 0.980 13 L CA -0.745 54.068 54.840 -0.044 0.000 0.826 13 L CB 1.655 43.686 42.059 -0.047 0.000 1.268 13 L HN 0.754 nan 8.230 nan 0.000 0.407 14 R N 5.147 125.654 120.500 0.011 0.000 2.502 14 R HA 0.417 4.652 4.340 -0.175 0.000 0.300 14 R C 0.185 176.547 176.300 0.103 0.000 0.984 14 R CA -0.641 55.466 56.100 0.012 0.000 0.882 14 R CB 1.778 32.008 30.300 -0.115 0.000 1.180 14 R HN 0.767 nan 8.270 nan 0.000 0.444 15 L N 1.352 122.615 121.223 0.067 0.000 2.313 15 L HA 0.084 4.320 4.340 -0.175 0.000 0.214 15 L C 0.529 177.454 176.870 0.092 0.000 1.119 15 L CA 1.082 55.966 54.840 0.073 0.000 0.809 15 L CB -0.195 41.890 42.059 0.043 0.000 0.933 15 L HN 0.270 nan 8.230 nan 0.000 0.449 16 K N 0.745 121.212 120.400 0.113 0.000 2.156 16 K HA 0.460 4.675 4.320 -0.175 0.000 0.250 16 K C -0.144 176.583 176.600 0.211 0.000 0.955 16 K CA -0.928 55.433 56.287 0.124 0.000 0.855 16 K CB 2.396 34.953 32.500 0.094 0.000 1.101 16 K HN -0.097 nan 8.250 nan 0.000 0.434 17 I N 2.694 123.364 120.570 0.166 0.000 2.880 17 I HA -0.111 3.954 4.170 -0.175 0.000 0.296 17 I C 0.035 176.336 176.117 0.306 0.000 1.220 17 I CA 0.570 61.977 61.300 0.179 0.000 1.435 17 I CB -0.416 37.630 38.000 0.076 0.000 1.339 17 I HN 0.623 nan 8.210 nan 0.000 0.583 18 Y N 3.752 124.158 120.300 0.177 0.000 2.689 18 Y HA 0.657 5.102 4.550 -0.175 0.000 0.333 18 Y C -1.343 174.654 175.900 0.162 0.000 1.190 18 Y CA -1.474 56.719 58.100 0.156 0.000 1.063 18 Y CB 1.158 39.673 38.460 0.091 0.000 1.294 18 Y HN 0.291 nan 8.280 nan 0.000 0.466 19 K N 1.586 122.090 120.400 0.173 0.000 2.203 19 K HA 0.291 4.506 4.320 -0.175 0.000 0.251 19 K C -1.217 175.428 176.600 0.075 0.000 0.944 19 K CA -0.948 55.309 56.287 -0.050 0.000 0.829 19 K CB 1.556 33.957 32.500 -0.165 0.000 1.125 19 K HN 0.832 nan 8.250 nan 0.000 0.430 20 D N 0.001 120.398 120.400 -0.006 0.000 2.478 20 D HA 0.017 4.552 4.640 -0.175 0.000 0.269 20 D C 0.809 177.135 176.300 0.044 0.000 1.232 20 D CA -0.344 53.716 54.000 0.099 0.000 1.059 20 D CB 0.152 41.014 40.800 0.103 0.000 1.104 20 D HN 0.303 nan 8.370 nan 0.000 0.566 21 T N -0.968 113.628 114.554 0.072 0.000 2.869 21 T HA -0.123 4.122 4.350 -0.175 0.000 0.270 21 T C 0.916 175.600 174.700 -0.025 0.000 1.082 21 T CA 1.236 63.357 62.100 0.035 0.000 1.123 21 T CB -0.129 68.781 68.868 0.070 0.000 0.856 21 T HN 0.353 nan 8.240 nan 0.000 0.499 22 E N -0.643 119.518 120.200 -0.066 0.000 2.481 22 E HA 0.254 4.499 4.350 -0.175 0.000 0.198 22 E C 1.435 177.743 176.600 -0.486 0.000 1.027 22 E CA 0.435 56.706 56.400 -0.215 0.000 0.900 22 E CB 0.588 30.183 29.700 -0.174 0.000 0.993 22 E HN 0.516 nan 8.360 nan 0.000 0.482 23 G N 1.156 109.740 108.800 -0.360 0.000 2.141 23 G HA2 -0.272 3.583 3.960 -0.175 0.000 0.231 23 G HA3 -0.272 3.583 3.960 -0.175 0.000 0.231 23 G C -0.122 174.466 174.900 -0.520 0.000 0.984 23 G CA -0.156 44.687 45.100 -0.429 0.000 0.660 23 G HN 0.259 nan 8.290 nan 0.000 0.525 24 Y N -0.427 119.748 120.300 -0.208 0.000 2.310 24 Y HA 0.567 5.012 4.550 -0.175 0.000 0.326 24 Y C 0.832 176.580 175.900 -0.254 0.000 1.151 24 Y CA -1.165 56.804 58.100 -0.219 0.000 1.195 24 Y CB 0.768 39.152 38.460 -0.127 0.000 1.210 24 Y HN 0.169 nan 8.280 nan 0.000 0.483 25 Y N 1.793 122.130 120.300 0.062 0.000 2.436 25 Y HA 0.229 4.674 4.550 -0.175 0.000 0.336 25 Y C 0.441 176.233 175.900 -0.179 0.000 1.049 25 Y CA 0.088 58.144 58.100 -0.072 0.000 1.294 25 Y CB 0.718 39.163 38.460 -0.026 0.000 1.179 25 Y HN 0.529 nan 8.280 nan 0.000 0.520 26 T N 5.144 119.557 114.554 -0.236 0.000 2.906 26 T HA 0.697 4.942 4.350 -0.175 0.000 0.295 26 T C -1.241 173.190 174.700 -0.448 0.000 1.075 26 T CA -0.687 61.151 62.100 -0.436 0.000 1.005 26 T CB 1.898 70.307 68.868 -0.766 0.000 1.136 26 T HN 0.573 nan 8.240 nan 0.000 0.498 27 I N -0.307 120.204 120.570 -0.098 0.000 3.066 27 I HA 0.576 4.641 4.170 -0.175 0.000 0.307 27 I C 0.493 176.774 176.117 0.274 0.000 1.366 27 I CA 0.299 61.700 61.300 0.167 0.000 0.972 27 I CB 1.527 39.619 38.000 0.154 0.000 1.307 27 I HN 0.869 nan 8.210 nan 0.000 0.470 28 G N 4.590 113.557 108.800 0.278 0.000 2.536 28 G HA2 -0.269 3.586 3.960 -0.175 0.000 0.277 28 G HA3 -0.269 3.586 3.960 -0.175 0.000 0.277 28 G C -0.125 174.870 174.900 0.158 0.000 1.155 28 G CA 0.328 45.536 45.100 0.180 0.000 0.960 28 G HN 0.740 nan 8.290 nan 0.000 0.544 29 I N 2.908 123.537 120.570 0.098 0.000 2.517 29 I HA 0.490 4.555 4.170 -0.175 0.000 0.289 29 I C 1.344 177.583 176.117 0.204 0.000 1.149 29 I CA 0.788 62.066 61.300 -0.037 0.000 1.189 29 I CB 0.345 38.006 38.000 -0.564 0.000 1.641 29 I HN 1.811 nan 8.210 nan 0.000 0.560 30 G N 2.400 111.375 108.800 0.293 0.000 2.221 30 G HA2 -0.338 3.517 3.960 -0.175 0.000 0.265 30 G HA3 -0.338 3.517 3.960 -0.175 0.000 0.265 30 G C 0.088 175.098 174.900 0.184 0.000 1.041 30 G CA 0.018 45.305 45.100 0.312 0.000 0.807 30 G HN 0.704 nan 8.290 nan 0.000 0.502 31 H N -0.558 118.562 119.070 0.084 0.000 2.723 31 H HA 0.537 4.988 4.556 -0.175 0.000 0.294 31 H C 0.505 175.794 175.328 -0.066 0.000 1.079 31 H CA -0.805 55.243 56.048 0.000 0.000 1.411 31 H CB 0.764 30.561 29.762 0.058 0.000 1.439 31 H HN 0.377 nan 8.280 nan 0.000 0.474 32 L N 6.623 127.470 121.223 -0.628 0.000 2.385 32 L HA 0.111 4.346 4.340 -0.175 0.000 0.281 32 L C 0.125 176.685 176.870 -0.517 0.000 1.106 32 L CA 0.032 54.595 54.840 -0.463 0.000 0.856 32 L CB 0.156 41.999 42.059 -0.360 0.000 1.186 32 L HN 0.852 nan 8.230 nan 0.000 0.453 33 L N 3.460 124.535 121.223 -0.247 0.000 2.005 33 L HA 0.043 4.278 4.340 -0.175 0.000 0.207 33 L C 1.122 177.935 176.870 -0.095 0.000 1.072 33 L CA 1.422 56.201 54.840 -0.102 0.000 0.744 33 L CB -0.533 41.531 42.059 0.009 0.000 0.895 33 L HN 0.804 nan 8.230 nan 0.000 0.433 34 T N -2.837 111.673 114.554 -0.074 0.000 2.733 34 T HA 0.193 4.438 4.350 -0.175 0.000 0.312 34 T C -0.268 174.359 174.700 -0.121 0.000 1.590 34 T CA -0.711 61.335 62.100 -0.090 0.000 1.005 34 T CB 1.442 70.298 68.868 -0.021 0.000 1.528 34 T HN -0.042 nan 8.240 nan 0.000 0.496 35 K N 0.682 120.968 120.400 -0.189 0.000 2.361 35 K HA 0.187 4.402 4.320 -0.175 0.000 0.196 35 K C 0.882 177.536 176.600 0.089 0.000 1.039 35 K CA 0.197 56.345 56.287 -0.232 0.000 1.001 35 K CB 0.186 32.462 32.500 -0.373 0.000 0.795 35 K HN 0.541 nan 8.250 nan 0.000 0.495 36 S N 1.681 117.426 115.700 0.076 0.000 2.549 36 S HA 0.093 4.458 4.470 -0.175 0.000 0.283 36 S C -1.641 173.067 174.600 0.180 0.000 1.320 36 S CA -1.304 56.960 58.200 0.107 0.000 1.058 36 S CB 0.820 64.060 63.200 0.067 0.000 0.882 36 S HN -0.052 nan 8.310 nan 0.000 0.498 37 P HA 0.029 nan 4.420 nan 0.000 0.226 37 P C 0.421 177.888 177.300 0.279 0.000 1.153 37 P CA 0.391 63.602 63.100 0.183 0.000 0.777 37 P CB -0.145 31.613 31.700 0.097 0.000 0.794 38 S N 0.148 115.958 115.700 0.183 0.000 2.510 38 S HA 0.108 4.473 4.470 -0.175 0.000 0.279 38 S C 1.114 175.713 174.600 -0.002 0.000 1.284 38 S CA -0.672 57.594 58.200 0.111 0.000 1.059 38 S CB -0.057 63.169 63.200 0.043 0.000 0.901 38 S HN -0.130 nan 8.310 nan 0.000 0.491 39 L N 5.834 126.974 121.223 -0.138 0.000 2.275 39 L HA 0.023 4.258 4.340 -0.175 0.000 0.215 39 L C 1.755 178.451 176.870 -0.290 0.000 1.119 39 L CA 1.647 56.180 54.840 -0.512 0.000 0.790 39 L CB -0.710 41.129 42.059 -0.368 0.000 0.919 39 L HN 0.666 nan 8.230 nan 0.000 0.443 40 N N -0.189 118.428 118.700 -0.138 0.000 2.207 40 N HA -0.020 4.616 4.740 -0.175 0.000 0.182 40 N C 1.830 177.295 175.510 -0.076 0.000 1.020 40 N CA 1.310 54.307 53.050 -0.089 0.000 0.858 40 N CB -0.315 38.145 38.487 -0.044 0.000 0.991 40 N HN 0.411 nan 8.380 nan 0.000 0.427 41 A N 1.010 123.797 122.820 -0.056 0.000 2.019 41 A HA 0.040 4.255 4.320 -0.175 0.000 0.219 41 A C 2.279 179.841 177.584 -0.038 0.000 1.164 41 A CA 1.816 53.836 52.037 -0.029 0.000 0.644 41 A CB -0.464 18.537 19.000 0.002 0.000 0.805 41 A HN 0.335 nan 8.150 nan 0.000 0.449 42 A N -0.426 122.342 122.820 -0.087 0.000 1.878 42 A HA 0.017 4.232 4.320 -0.175 0.000 0.213 42 A C 2.031 179.566 177.584 -0.082 0.000 1.192 42 A CA 1.429 53.414 52.037 -0.087 0.000 0.619 42 A CB -0.309 18.570 19.000 -0.203 0.000 0.837 42 A HN 0.442 nan 8.150 nan 0.000 0.446 43 K N -0.435 119.895 120.400 -0.117 0.000 2.280 43 K HA -0.156 4.059 4.320 -0.175 0.000 0.202 43 K C 1.933 178.510 176.600 -0.039 0.000 1.047 43 K CA 1.422 57.664 56.287 -0.076 0.000 0.942 43 K CB 0.035 32.485 32.500 -0.083 0.000 0.739 43 K HN 0.547 nan 8.250 nan 0.000 0.457 44 E N 1.086 121.265 120.200 -0.034 0.000 2.051 44 E HA -0.127 4.119 4.350 -0.175 0.000 0.189 44 E C 1.601 178.197 176.600 -0.006 0.000 0.979 44 E CA 1.197 57.586 56.400 -0.018 0.000 0.803 44 E CB 0.123 29.813 29.700 -0.017 0.000 0.761 44 E HN 0.120 nan 8.360 nan 0.000 0.451 45 E N 0.214 120.412 120.200 -0.003 0.000 2.085 45 E HA -0.194 4.051 4.350 -0.175 0.000 0.194 45 E C 2.071 178.691 176.600 0.033 0.000 0.994 45 E CA 1.041 57.450 56.400 0.015 0.000 0.801 45 E CB -0.319 29.390 29.700 0.015 0.000 0.743 45 E HN 0.260 nan 8.360 nan 0.000 0.453 46 L N 1.757 122.996 121.223 0.027 0.000 2.056 46 L HA -0.148 4.087 4.340 -0.175 0.000 0.207 46 L C 1.548 178.430 176.870 0.020 0.000 1.078 46 L CA 1.907 56.770 54.840 0.038 0.000 0.749 46 L CB -0.499 41.577 42.059 0.029 0.000 0.901 46 L HN -0.102 nan 8.230 nan 0.000 0.433 47 D N -0.179 120.227 120.400 0.009 0.000 2.084 47 D HA -0.208 4.327 4.640 -0.175 0.000 0.196 47 D C 2.058 178.361 176.300 0.006 0.000 0.985 47 D CA 1.465 55.468 54.000 0.005 0.000 0.826 47 D CB -0.208 40.591 40.800 -0.001 0.000 0.978 47 D HN 0.413 nan 8.370 nan 0.000 0.456 48 K N 0.743 121.148 120.400 0.008 0.000 2.281 48 K HA -0.104 4.111 4.320 -0.175 0.000 0.203 48 K C 1.655 178.262 176.600 0.012 0.000 1.046 48 K CA 1.226 57.519 56.287 0.009 0.000 0.938 48 K CB 0.103 32.608 32.500 0.009 0.000 0.737 48 K HN 0.052 nan 8.250 nan 0.000 0.458 49 A N 1.215 124.045 122.820 0.016 0.000 1.862 49 A HA 0.043 4.259 4.320 -0.175 0.000 0.211 49 A C 1.864 179.444 177.584 -0.006 0.000 1.220 49 A CA 0.396 52.439 52.037 0.010 0.000 0.616 49 A CB -0.147 18.867 19.000 0.023 0.000 0.878 49 A HN 0.238 nan 8.150 nan 0.000 0.453 50 I N 0.076 120.643 120.570 -0.006 0.000 2.700 50 I HA -0.063 4.003 4.170 -0.175 0.000 0.261 50 I C 2.094 178.210 176.117 -0.002 0.000 1.219 50 I CA 1.335 62.631 61.300 -0.007 0.000 1.463 50 I CB -1.842 36.157 38.000 -0.001 0.000 1.092 50 I HN 0.594 nan 8.210 nan 0.000 0.452 51 G N 1.397 110.198 108.800 0.000 0.000 2.245 51 G HA2 -0.320 3.535 3.960 -0.175 0.000 0.264 51 G HA3 -0.320 3.535 3.960 -0.175 0.000 0.264 51 G C 0.694 175.595 174.900 0.001 0.000 0.985 51 G CA 0.621 45.722 45.100 0.001 0.000 0.625 51 G HN 0.564 nan 8.290 nan 0.000 0.536 52 R N 0.014 120.515 120.500 0.002 0.000 2.919 52 R HA 0.490 4.725 4.340 -0.175 0.000 0.260 52 R C -0.755 175.546 176.300 0.002 0.000 1.067 52 R CA -0.694 55.408 56.100 0.002 0.000 1.003 52 R CB 0.614 30.915 30.300 0.002 0.000 1.192 52 R HN 0.156 nan 8.270 nan 0.000 0.488 53 N N 1.019 119.720 118.700 0.001 0.000 2.482 53 N HA 0.024 4.659 4.740 -0.175 0.000 0.242 53 N C 0.333 175.844 175.510 0.001 0.000 1.100 53 N CA -0.039 53.011 53.050 -0.000 0.000 0.946 53 N CB 1.248 39.734 38.487 -0.001 0.000 1.227 53 N HN 0.648 nan 8.380 nan 0.000 0.508 54 T N -1.034 113.521 114.554 0.002 0.000 2.976 54 T HA 0.002 4.248 4.350 -0.175 0.000 0.257 54 T C 0.653 175.356 174.700 0.004 0.000 1.051 54 T CA 0.183 62.286 62.100 0.005 0.000 1.141 54 T CB 0.094 68.967 68.868 0.009 0.000 0.881 54 T HN 0.434 nan 8.240 nan 0.000 0.461 55 N N 1.027 119.726 118.700 -0.001 0.000 2.814 55 N HA -0.080 4.555 4.740 -0.175 0.000 0.247 55 N C 0.790 176.299 175.510 -0.002 0.000 1.089 55 N CA 1.042 54.090 53.050 -0.004 0.000 0.682 55 N CB -1.784 36.703 38.487 -0.000 0.000 0.970 55 N HN 1.001 nan 8.380 nan 0.000 0.554 56 G N -2.036 106.762 108.800 -0.003 0.000 2.296 56 G HA2 -0.255 3.601 3.960 -0.175 0.000 0.282 56 G HA3 -0.255 3.601 3.960 -0.175 0.000 0.282 56 G C -0.039 174.877 174.900 0.027 0.000 1.014 56 G CA 0.675 45.778 45.100 0.005 0.000 0.812 56 G HN 0.790 nan 8.290 nan 0.000 0.508 57 V N 0.729 120.658 119.914 0.025 0.000 2.588 57 V HA 0.812 4.827 4.120 -0.175 0.000 0.304 57 V C 0.470 176.581 176.094 0.029 0.000 1.042 57 V CA -0.553 61.766 62.300 0.032 0.000 0.877 57 V CB 1.821 33.660 31.823 0.027 0.000 0.996 57 V HN 0.692 nan 8.190 nan 0.000 0.425 58 I N 0.786 121.378 120.570 0.036 0.000 3.145 58 I HA 0.913 4.978 4.170 -0.175 0.000 0.313 58 I C 0.090 176.224 176.117 0.029 0.000 1.122 58 I CA -0.689 60.630 61.300 0.031 0.000 0.987 58 I CB 2.650 40.671 38.000 0.034 0.000 1.236 58 I HN 0.623 nan 8.210 nan 0.000 0.453 59 T N -1.089 113.479 114.554 0.023 0.000 2.927 59 T HA 0.338 4.583 4.350 -0.175 0.000 0.281 59 T C 0.677 175.392 174.700 0.024 0.000 0.998 59 T CA -0.621 61.491 62.100 0.021 0.000 1.019 59 T CB 1.923 70.800 68.868 0.015 0.000 1.061 59 T HN 0.846 nan 8.240 nan 0.000 0.518 60 K N 0.469 120.882 120.400 0.021 0.000 2.173 60 K HA -0.202 4.013 4.320 -0.175 0.000 0.207 60 K C 1.503 178.122 176.600 0.031 0.000 1.046 60 K CA 1.876 58.177 56.287 0.023 0.000 0.929 60 K CB -0.515 31.995 32.500 0.017 0.000 0.720 60 K HN 0.711 nan 8.250 nan 0.000 0.453 61 D N -0.279 120.136 120.400 0.025 0.000 2.103 61 D HA -0.098 4.438 4.640 -0.175 0.000 0.199 61 D C 1.400 177.719 176.300 0.030 0.000 0.978 61 D CA 1.365 55.380 54.000 0.025 0.000 0.829 61 D CB 0.167 40.977 40.800 0.015 0.000 0.981 61 D HN 0.404 nan 8.370 nan 0.000 0.464 62 E N 0.247 120.461 120.200 0.025 0.000 2.208 62 E HA 0.007 4.252 4.350 -0.175 0.000 0.193 62 E C 1.912 178.528 176.600 0.027 0.000 0.988 62 E CA 0.781 57.193 56.400 0.019 0.000 0.828 62 E CB -0.016 29.690 29.700 0.009 0.000 0.763 62 E HN 0.204 nan 8.360 nan 0.000 0.478 63 A N 1.997 124.843 122.820 0.043 0.000 1.897 63 A HA -0.191 4.024 4.320 -0.175 0.000 0.215 63 A C 2.019 179.674 177.584 0.119 0.000 1.181 63 A CA 1.105 53.179 52.037 0.063 0.000 0.620 63 A CB -0.274 18.759 19.000 0.054 0.000 0.821 63 A HN 0.122 nan 8.150 nan 0.000 0.443 64 E N -0.080 120.191 120.200 0.119 0.000 2.153 64 E HA -0.240 4.005 4.350 -0.175 0.000 0.194 64 E C 1.987 178.705 176.600 0.197 0.000 0.988 64 E CA 1.439 57.956 56.400 0.194 0.000 0.811 64 E CB -0.221 29.561 29.700 0.136 0.000 0.746 64 E HN 0.756 nan 8.360 nan 0.000 0.466 65 K N 1.398 121.863 120.400 0.108 0.000 2.103 65 K HA -0.100 4.115 4.320 -0.175 0.000 0.204 65 K C 2.213 178.867 176.600 0.091 0.000 1.052 65 K CA 0.605 56.938 56.287 0.077 0.000 0.945 65 K CB -0.015 32.505 32.500 0.032 0.000 0.722 65 K HN 0.029 nan 8.250 nan 0.000 0.443 66 L N 0.368 121.632 121.223 0.068 0.000 2.056 66 L HA -0.132 4.103 4.340 -0.175 0.000 0.207 66 L C 2.423 179.436 176.870 0.237 0.000 1.078 66 L CA 0.840 55.681 54.840 0.003 0.000 0.749 66 L CB -0.562 41.352 42.059 -0.243 0.000 0.901 66 L HN 0.172 nan 8.230 nan 0.000 0.433 67 F N 1.620 121.650 119.950 0.135 0.000 2.043 67 F HA -0.268 4.154 4.527 -0.175 0.000 0.297 67 F C 2.518 178.493 175.800 0.293 0.000 1.121 67 F CA 1.619 59.770 58.000 0.252 0.000 1.199 67 F CB -0.705 38.428 39.000 0.221 0.000 0.968 67 F HN 0.137 nan 8.300 nan 0.000 0.478 68 N N 0.625 119.458 118.700 0.223 0.000 2.061 68 N HA -0.243 4.392 4.740 -0.175 0.000 0.193 68 N C 1.736 177.324 175.510 0.130 0.000 1.030 68 N CA 2.073 55.210 53.050 0.146 0.000 0.856 68 N CB -0.693 37.832 38.487 0.063 0.000 1.023 68 N HN 0.589 nan 8.380 nan 0.000 0.424 69 Q N 0.230 120.106 119.800 0.128 0.000 2.224 69 Q HA -0.063 4.172 4.340 -0.175 0.000 0.203 69 Q C 0.858 176.940 176.000 0.136 0.000 0.970 69 Q CA 0.865 56.729 55.803 0.102 0.000 0.865 69 Q CB -0.024 28.756 28.738 0.070 0.000 0.922 69 Q HN 0.307 nan 8.270 nan 0.000 0.445 70 D N 0.730 121.269 120.400 0.231 0.000 2.123 70 D HA -0.089 4.446 4.640 -0.175 0.000 0.200 70 D C 2.070 178.576 176.300 0.343 0.000 0.976 70 D CA 0.861 55.051 54.000 0.318 0.000 0.831 70 D CB -0.039 41.054 40.800 0.489 0.000 0.974 70 D HN 0.059 nan 8.370 nan 0.000 0.469 71 V N 1.114 121.138 119.914 0.184 0.000 2.407 71 V HA -0.222 3.793 4.120 -0.175 0.000 0.248 71 V C 2.088 178.156 176.094 -0.043 0.000 1.055 71 V CA 1.744 63.981 62.300 -0.105 0.000 1.049 71 V CB -0.440 30.945 31.823 -0.731 0.000 0.662 71 V HN 0.085 nan 8.190 nan 0.000 0.455 72 D N 0.386 120.797 120.400 0.017 0.000 2.117 72 D HA -0.109 4.426 4.640 -0.175 0.000 0.198 72 D C 2.107 178.418 176.300 0.018 0.000 0.982 72 D CA 1.503 55.518 54.000 0.024 0.000 0.828 72 D CB -0.107 40.721 40.800 0.047 0.000 0.967 72 D HN 0.364 nan 8.370 nan 0.000 0.464 73 A N 0.261 123.106 122.820 0.040 0.000 1.968 73 A HA 0.175 4.391 4.320 -0.175 0.000 0.217 73 A C 2.317 179.905 177.584 0.008 0.000 1.169 73 A CA 1.698 53.748 52.037 0.022 0.000 0.638 73 A CB -0.817 18.201 19.000 0.031 0.000 0.812 73 A HN 0.285 nan 8.150 nan 0.000 0.446 74 A N -0.332 122.513 122.820 0.042 0.000 1.902 74 A HA -0.030 4.185 4.320 -0.175 0.000 0.217 74 A C 2.215 179.769 177.584 -0.050 0.000 1.181 74 A CA 1.862 53.917 52.037 0.031 0.000 0.623 74 A CB -0.910 18.178 19.000 0.146 0.000 0.818 74 A HN 0.367 nan 8.150 nan 0.000 0.443 75 V N 0.399 120.270 119.914 -0.071 0.000 2.295 75 V HA -0.269 3.746 4.120 -0.175 0.000 0.246 75 V C 2.514 178.515 176.094 -0.155 0.000 1.049 75 V CA 2.232 64.440 62.300 -0.153 0.000 1.024 75 V CB -0.866 30.893 31.823 -0.107 0.000 0.648 75 V HN 0.588 nan 8.190 nan 0.000 0.447 76 R N 0.520 120.970 120.500 -0.084 0.000 2.285 76 R HA -0.006 4.229 4.340 -0.175 0.000 0.213 76 R C 2.299 178.555 176.300 -0.073 0.000 1.068 76 R CA 0.996 57.054 56.100 -0.070 0.000 1.004 76 R CB -0.597 29.683 30.300 -0.035 0.000 0.873 76 R HN 0.570 nan 8.270 nan 0.000 0.467 77 G N 1.549 110.304 108.800 -0.076 0.000 2.394 77 G HA2 -0.158 3.697 3.960 -0.175 0.000 0.215 77 G HA3 -0.158 3.697 3.960 -0.175 0.000 0.215 77 G C 1.443 176.293 174.900 -0.083 0.000 1.165 77 G CA 0.237 45.299 45.100 -0.063 0.000 0.784 77 G HN 0.133 nan 8.290 nan 0.000 0.535 78 I N 0.445 120.929 120.570 -0.144 0.000 2.315 78 I HA -0.093 3.972 4.170 -0.175 0.000 0.248 78 I C 2.485 178.512 176.117 -0.149 0.000 1.117 78 I CA 0.660 61.854 61.300 -0.177 0.000 1.404 78 I CB -0.138 37.636 38.000 -0.376 0.000 1.071 78 I HN 0.097 nan 8.210 nan 0.000 0.419 79 L N -0.060 121.062 121.223 -0.167 0.000 2.201 79 L HA -0.099 4.136 4.340 -0.175 0.000 0.212 79 L C 2.416 179.264 176.870 -0.037 0.000 1.105 79 L CA 1.151 55.939 54.840 -0.087 0.000 0.775 79 L CB -0.467 41.547 42.059 -0.075 0.000 0.913 79 L HN 0.097 nan 8.230 nan 0.000 0.440 80 R N -0.715 119.762 120.500 -0.039 0.000 2.280 80 R HA 0.070 4.305 4.340 -0.175 0.000 0.195 80 R C 0.585 176.877 176.300 -0.015 0.000 0.935 80 R CA -0.126 55.961 56.100 -0.021 0.000 1.033 80 R CB 0.064 30.350 30.300 -0.023 0.000 0.964 80 R HN 0.226 nan 8.270 nan 0.000 0.489 81 N N 0.639 119.328 118.700 -0.018 0.000 2.408 81 N HA 0.063 4.698 4.740 -0.175 0.000 0.257 81 N C 0.367 175.881 175.510 0.007 0.000 1.064 81 N CA 0.034 53.079 53.050 -0.007 0.000 0.952 81 N CB 1.685 40.165 38.487 -0.011 0.000 1.093 81 N HN 0.078 nan 8.380 nan 0.000 0.490 82 A N 4.610 127.435 122.820 0.008 0.000 2.015 82 A HA -0.094 4.121 4.320 -0.175 0.000 0.219 82 A C 2.005 179.601 177.584 0.020 0.000 1.163 82 A CA 1.206 53.252 52.037 0.014 0.000 0.646 82 A CB 0.020 19.026 19.000 0.009 0.000 0.806 82 A HN 0.695 nan 8.150 nan 0.000 0.448 83 K N -0.758 119.654 120.400 0.021 0.000 2.098 83 K HA 0.165 4.381 4.320 -0.175 0.000 0.203 83 K C 1.813 178.437 176.600 0.041 0.000 1.051 83 K CA 0.786 57.089 56.287 0.027 0.000 0.957 83 K CB -0.178 32.339 32.500 0.027 0.000 0.738 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 L N 1.079 122.327 121.223 0.042 0.000 2.068 84 L HA -0.103 4.132 4.340 -0.175 0.000 0.204 84 L C 2.585 179.512 176.870 0.095 0.000 1.076 84 L CA 0.989 55.866 54.840 0.061 0.000 0.753 84 L CB -0.444 41.635 42.059 0.034 0.000 0.910 84 L HN 0.137 nan 8.230 nan 0.000 0.439 85 K N 0.899 121.341 120.400 0.069 0.000 2.015 85 K HA -0.198 4.017 4.320 -0.175 0.000 0.216 85 K C -0.620 176.067 176.600 0.144 0.000 1.052 85 K CA 2.083 58.431 56.287 0.103 0.000 0.937 85 K CB -1.062 31.473 32.500 0.057 0.000 0.719 85 K HN 0.153 nan 8.250 nan 0.000 0.446 86 P HA -0.109 nan 4.420 nan 0.000 0.220 86 P C 1.449 178.800 177.300 0.086 0.000 1.148 86 P CA 0.940 64.086 63.100 0.078 0.000 0.803 86 P CB 0.033 31.762 31.700 0.048 0.000 0.782 87 V N -1.532 118.445 119.914 0.105 0.000 2.488 87 V HA -0.199 3.816 4.120 -0.175 0.000 0.246 87 V C 2.436 178.612 176.094 0.136 0.000 1.046 87 V CA 1.230 63.590 62.300 0.100 0.000 1.053 87 V CB -1.268 30.609 31.823 0.089 0.000 0.679 87 V HN -0.035 nan 8.190 nan 0.000 0.458 88 Y N 1.785 122.119 120.300 0.057 0.000 2.070 88 Y HA -0.278 4.172 4.550 -0.166 0.000 0.280 88 Y C 2.411 178.346 175.900 0.058 0.000 1.148 88 Y CA 2.178 60.316 58.100 0.063 0.000 1.125 88 Y CB -0.402 38.086 38.460 0.048 0.000 0.975 88 Y HN 0.328 nan 8.280 nan 0.000 0.492 89 D N -0.761 119.706 120.400 0.112 0.000 2.158 89 D HA -0.206 4.330 4.640 -0.175 0.000 0.197 89 D C 2.346 178.642 176.300 -0.007 0.000 0.995 89 D CA 1.750 55.777 54.000 0.045 0.000 0.846 89 D CB -0.657 40.192 40.800 0.082 0.000 0.941 89 D HN 0.418 nan 8.370 nan 0.000 0.456 90 S N -0.685 115.026 115.700 0.020 0.000 2.561 90 S HA 0.015 4.380 4.470 -0.175 0.000 0.225 90 S C 0.816 175.440 174.600 0.039 0.000 0.977 90 S CA -0.187 58.031 58.200 0.030 0.000 0.926 90 S CB -0.153 63.072 63.200 0.042 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.533 91 L N 1.825 123.035 121.223 -0.022 0.000 2.358 91 L HA 0.511 4.746 4.340 -0.175 0.000 0.268 91 L C 0.208 177.027 176.870 -0.085 0.000 1.032 91 L CA -1.134 53.702 54.840 -0.007 0.000 0.805 91 L CB 0.971 43.020 42.059 -0.017 0.000 1.253 91 L HN 0.303 nan 8.230 nan 0.000 0.452 92 D N 0.041 120.399 120.400 -0.071 0.000 2.414 92 D HA 0.297 4.832 4.640 -0.175 0.000 0.251 92 D C 0.883 177.091 176.300 -0.153 0.000 1.252 92 D CA -0.062 53.877 54.000 -0.101 0.000 0.999 92 D CB 0.908 41.649 40.800 -0.099 0.000 1.093 92 D HN 0.538 nan 8.370 nan 0.000 0.515 93 A N -0.013 122.736 122.820 -0.118 0.000 1.877 93 A HA -0.123 4.093 4.320 -0.175 0.000 0.216 93 A C 2.215 179.718 177.584 -0.135 0.000 1.186 93 A CA 1.656 53.639 52.037 -0.090 0.000 0.620 93 A CB -1.157 17.841 19.000 -0.002 0.000 0.822 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 V N 0.018 119.775 119.914 -0.260 0.000 2.343 94 V HA -0.251 3.764 4.120 -0.175 0.000 0.247 94 V C 2.574 178.336 176.094 -0.553 0.000 1.051 94 V CA 2.172 64.108 62.300 -0.607 0.000 1.036 94 V CB -0.856 30.446 31.823 -0.867 0.000 0.654 94 V HN 0.504 nan 8.190 nan 0.000 0.451 95 R N -0.425 119.839 120.500 -0.393 0.000 2.148 95 R HA -0.070 4.166 4.340 -0.175 0.000 0.227 95 R C 2.499 178.705 176.300 -0.157 0.000 1.103 95 R CA 0.985 56.915 56.100 -0.284 0.000 0.983 95 R CB -0.254 29.952 30.300 -0.156 0.000 0.874 95 R HN 0.439 nan 8.270 nan 0.000 0.451 96 R N 0.139 120.531 120.500 -0.179 0.000 2.115 96 R HA -0.011 4.224 4.340 -0.175 0.000 0.226 96 R C 2.202 178.518 176.300 0.028 0.000 1.100 96 R CA 1.169 57.194 56.100 -0.125 0.000 0.980 96 R CB -0.100 30.020 30.300 -0.300 0.000 0.875 96 R HN 0.168 nan 8.270 nan 0.000 0.445 97 A N 0.823 123.595 122.820 -0.081 0.000 1.898 97 A HA -0.092 4.123 4.320 -0.175 0.000 0.216 97 A C 2.307 179.810 177.584 -0.135 0.000 1.181 97 A CA 1.525 53.537 52.037 -0.042 0.000 0.620 97 A CB -0.694 18.331 19.000 0.041 0.000 0.819 97 A HN 0.396 nan 8.150 nan 0.000 0.442 98 A N -0.288 122.320 122.820 -0.353 0.000 1.884 98 A HA -0.179 4.037 4.320 -0.175 0.000 0.219 98 A C 2.151 179.570 177.584 -0.275 0.000 1.197 98 A CA 1.986 53.664 52.037 -0.598 0.000 0.637 98 A CB -0.767 17.253 19.000 -1.632 0.000 0.827 98 A HN 0.698 nan 8.150 nan 0.000 0.450 99 L N -0.353 120.888 121.223 0.030 0.000 2.131 99 L HA -0.076 4.159 4.340 -0.175 0.000 0.210 99 L C 2.205 179.157 176.870 0.136 0.000 1.092 99 L CA 1.616 56.615 54.840 0.264 0.000 0.759 99 L CB -0.363 41.932 42.059 0.393 0.000 0.903 99 L HN 0.456 nan 8.230 nan 0.000 0.435 100 I N -0.679 119.957 120.570 0.111 0.000 2.315 100 I HA -0.254 3.811 4.170 -0.175 0.000 0.248 100 I C 2.331 178.484 176.117 0.061 0.000 1.117 100 I CA 0.980 62.318 61.300 0.062 0.000 1.404 100 I CB -0.613 37.400 38.000 0.021 0.000 1.071 100 I HN 0.382 nan 8.210 nan 0.000 0.419 101 N N 1.404 120.114 118.700 0.017 0.000 2.061 101 N HA -0.226 4.410 4.740 -0.175 0.000 0.193 101 N C 1.924 177.506 175.510 0.121 0.000 1.030 101 N CA 1.915 54.994 53.050 0.049 0.000 0.856 101 N CB -0.108 38.391 38.487 0.020 0.000 1.023 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 M N -0.121 119.498 119.600 0.031 0.000 2.067 102 M HA -0.135 4.240 4.480 -0.175 0.000 0.260 102 M C 2.242 178.523 176.300 -0.033 0.000 1.069 102 M CA 1.189 56.429 55.300 -0.100 0.000 1.117 102 M CB -0.267 32.184 32.600 -0.249 0.000 1.334 102 M HN -0.058 nan 8.290 nan 0.000 0.407 103 V N -0.077 119.850 119.914 0.022 0.000 2.490 103 V HA -0.270 3.745 4.120 -0.175 0.000 0.250 103 V C 2.114 178.256 176.094 0.080 0.000 1.061 103 V CA 1.732 64.052 62.300 0.033 0.000 1.064 103 V CB -0.882 30.958 31.823 0.028 0.000 0.670 103 V HN 0.348 nan 8.190 nan 0.000 0.461 104 F N 0.805 120.747 119.950 -0.013 0.000 2.095 104 F HA -0.257 4.165 4.527 -0.175 0.000 0.298 104 F C 2.613 178.432 175.800 0.031 0.000 1.104 104 F CA 2.453 60.464 58.000 0.018 0.000 1.232 104 F CB -0.267 38.759 39.000 0.045 0.000 0.987 104 F HN 0.140 nan 8.300 nan 0.000 0.475 105 Q N -0.019 119.898 119.800 0.194 0.000 2.049 105 Q HA -0.165 4.070 4.340 -0.175 0.000 0.198 105 Q C 1.632 177.651 176.000 0.033 0.000 0.971 105 Q CA 2.062 57.945 55.803 0.133 0.000 0.833 105 Q CB -0.048 28.818 28.738 0.213 0.000 0.896 105 Q HN 0.606 nan 8.270 nan 0.000 0.434 106 M N -2.412 117.186 119.600 -0.003 0.000 2.347 106 M HA 0.462 4.837 4.480 -0.175 0.000 0.324 106 M C 0.352 176.641 176.300 -0.020 0.000 1.028 106 M CA 0.148 55.447 55.300 -0.001 0.000 0.988 106 M CB 1.555 34.169 32.600 0.025 0.000 1.528 106 M HN 0.112 nan 8.290 nan 0.000 0.550 107 G N 1.730 110.506 108.800 -0.039 0.000 2.758 107 G HA2 -0.191 3.665 3.960 -0.175 0.000 0.686 107 G HA3 -0.191 3.665 3.960 -0.175 0.000 0.686 107 G C -0.164 174.726 174.900 -0.016 0.000 1.389 107 G CA -0.047 45.026 45.100 -0.044 0.000 0.845 107 G HN 0.566 nan 8.290 nan 0.000 0.572 108 E N -0.231 119.957 120.200 -0.020 0.000 2.118 108 E HA -0.161 4.085 4.350 -0.175 0.000 0.195 108 E C 2.798 179.402 176.600 0.006 0.000 0.992 108 E CA 2.214 58.611 56.400 -0.006 0.000 0.804 108 E CB -0.165 29.526 29.700 -0.015 0.000 0.741 108 E HN 0.794 nan 8.360 nan 0.000 0.458 109 T N -1.426 113.125 114.554 -0.005 0.000 2.737 109 T HA -0.078 4.167 4.350 -0.175 0.000 0.265 109 T C 2.166 176.869 174.700 0.005 0.000 1.038 109 T CA 0.958 63.055 62.100 -0.005 0.000 1.144 109 T CB -0.945 67.913 68.868 -0.018 0.000 0.866 109 T HN 0.226 nan 8.240 nan 0.000 0.434 110 G N 1.286 110.094 108.800 0.013 0.000 2.476 110 G HA2 -0.177 3.678 3.960 -0.175 0.000 0.218 110 G HA3 -0.177 3.678 3.960 -0.175 0.000 0.218 110 G C 1.655 176.632 174.900 0.128 0.000 1.164 110 G CA 1.176 46.298 45.100 0.037 0.000 0.768 110 G HN 0.494 nan 8.290 nan 0.000 0.560 111 V N 1.285 121.293 119.914 0.157 0.000 2.453 111 V HA 0.014 4.029 4.120 -0.175 0.000 0.247 111 V C 3.236 179.484 176.094 0.255 0.000 1.048 111 V CA 1.627 64.093 62.300 0.277 0.000 1.049 111 V CB -0.632 31.237 31.823 0.078 0.000 0.672 111 V HN 0.463 nan 8.190 nan 0.000 0.457 112 A N 0.819 123.707 122.820 0.113 0.000 2.070 112 A HA -0.052 4.164 4.320 -0.175 0.000 0.220 112 A C 2.371 179.985 177.584 0.051 0.000 1.159 112 A CA 1.628 53.709 52.037 0.073 0.000 0.656 112 A CB -1.014 18.005 19.000 0.032 0.000 0.800 112 A HN 0.520 nan 8.150 nan 0.000 0.453 113 G N -0.518 108.285 108.800 0.005 0.000 2.440 113 G HA2 -0.197 3.659 3.960 -0.175 0.000 0.218 113 G HA3 -0.197 3.659 3.960 -0.175 0.000 0.218 113 G C 0.848 175.679 174.900 -0.115 0.000 1.154 113 G CA 0.711 45.744 45.100 -0.112 0.000 0.767 113 G HN 0.480 nan 8.290 nan 0.000 0.552 114 F N 2.667 122.610 119.950 -0.011 0.000 2.586 114 F HA 0.018 4.441 4.527 -0.174 0.000 0.325 114 F C 2.318 178.110 175.800 -0.014 0.000 1.329 114 F CA 0.489 58.484 58.000 -0.007 0.000 1.439 114 F CB -1.060 37.928 39.000 -0.021 0.000 1.327 114 F HN -0.012 nan 8.300 nan 0.000 0.567 115 T N -0.536 114.070 114.554 0.087 0.000 2.592 115 T HA -0.319 3.927 4.350 -0.175 0.000 0.267 115 T C 1.986 176.716 174.700 0.051 0.000 1.060 115 T CA 1.974 64.107 62.100 0.054 0.000 1.167 115 T CB -0.200 68.679 68.868 0.018 0.000 0.863 115 T HN 0.377 nan 8.240 nan 0.000 0.431 116 N N 1.253 119.984 118.700 0.052 0.000 2.120 116 N HA -0.073 4.562 4.740 -0.175 0.000 0.188 116 N C 2.207 177.739 175.510 0.037 0.000 1.024 116 N CA 1.677 54.749 53.050 0.037 0.000 0.852 116 N CB -0.565 37.942 38.487 0.034 0.000 1.003 116 N HN 0.534 nan 8.380 nan 0.000 0.424 117 S N 0.766 116.511 115.700 0.076 0.000 2.436 117 S HA 0.095 4.460 4.470 -0.175 0.000 0.228 117 S C 2.172 176.752 174.600 -0.033 0.000 1.014 117 S CA 0.320 58.536 58.200 0.027 0.000 0.950 117 S CB -0.342 62.886 63.200 0.047 0.000 0.784 117 S HN 0.186 nan 8.310 nan 0.000 0.504 118 L N 0.870 122.097 121.223 0.006 0.000 2.056 118 L HA 0.026 4.261 4.340 -0.175 0.000 0.207 118 L C 3.027 179.881 176.870 -0.028 0.000 1.078 118 L CA 1.082 55.910 54.840 -0.020 0.000 0.749 118 L CB -0.377 41.698 42.059 0.027 0.000 0.901 118 L HN 0.239 nan 8.230 nan 0.000 0.433 119 R N -0.170 120.319 120.500 -0.017 0.000 2.091 119 R HA -0.165 4.070 4.340 -0.175 0.000 0.238 119 R C 2.350 178.610 176.300 -0.067 0.000 1.136 119 R CA 1.658 57.739 56.100 -0.032 0.000 0.959 119 R CB -0.188 30.099 30.300 -0.022 0.000 0.856 119 R HN 0.290 nan 8.270 nan 0.000 0.437 120 M N 0.135 119.691 119.600 -0.073 0.000 2.229 120 M HA -0.162 4.213 4.480 -0.175 0.000 0.264 120 M C 2.052 178.242 176.300 -0.183 0.000 1.063 120 M CA 1.384 56.614 55.300 -0.116 0.000 1.114 120 M CB -0.057 32.494 32.600 -0.083 0.000 1.387 120 M HN 0.169 nan 8.290 nan 0.000 0.420 121 L N -0.513 120.633 121.223 -0.129 0.000 2.027 121 L HA -0.213 4.022 4.340 -0.175 0.000 0.206 121 L C 2.596 179.400 176.870 -0.110 0.000 1.074 121 L CA 1.354 56.149 54.840 -0.076 0.000 0.745 121 L CB -0.710 41.317 42.059 -0.053 0.000 0.898 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 Q N 0.077 119.832 119.800 -0.075 0.000 2.364 122 Q HA -0.209 4.026 4.340 -0.175 0.000 0.209 122 Q C 1.610 177.539 176.000 -0.118 0.000 0.977 122 Q CA 1.156 56.926 55.803 -0.055 0.000 0.885 122 Q CB 0.202 28.925 28.738 -0.025 0.000 0.941 122 Q HN 0.581 nan 8.270 nan 0.000 0.464 123 Q N -0.545 119.137 119.800 -0.196 0.000 2.282 123 Q HA 0.090 4.326 4.340 -0.175 0.000 0.206 123 Q C -0.463 175.300 176.000 -0.395 0.000 0.878 123 Q CA -0.055 55.612 55.803 -0.228 0.000 0.944 123 Q CB 0.814 29.443 28.738 -0.182 0.000 1.100 123 Q HN 0.170 nan 8.270 nan 0.000 0.509 124 K N 0.334 120.325 120.400 -0.681 0.000 3.291 124 K HA -0.173 4.042 4.320 -0.175 0.000 0.290 124 K C -0.575 175.215 176.600 -1.350 0.000 1.235 124 K CA 0.589 56.086 56.287 -1.318 0.000 0.848 124 K CB -1.396 30.683 32.500 -0.702 0.000 1.295 124 K HN 0.287 nan 8.250 nan 0.000 0.497 125 R N 0.384 120.368 120.500 -0.860 0.000 3.956 125 R HA 0.098 4.334 4.340 -0.175 0.000 0.237 125 R C 0.915 177.060 176.300 -0.257 0.000 1.552 125 R CA -0.272 55.545 56.100 -0.471 0.000 1.529 125 R CB -0.308 29.840 30.300 -0.254 0.000 1.376 125 R HN 0.267 nan 8.270 nan 0.000 0.733 126 W N 0.895 122.188 121.300 -0.012 0.000 2.290 126 W HA -0.295 4.359 4.660 -0.010 0.000 0.328 126 W C 1.296 177.819 176.519 0.008 0.000 1.272 126 W CA 0.966 58.313 57.345 0.003 0.000 1.262 126 W CB -0.279 29.193 29.460 0.020 0.000 1.151 126 W HN 0.354 nan 8.180 nan 0.000 0.473 127 D N -0.087 120.435 120.400 0.202 0.000 2.123 127 D HA -0.181 4.354 4.640 -0.175 0.000 0.196 127 D C 1.810 178.154 176.300 0.073 0.000 0.992 127 D CA 1.920 55.992 54.000 0.121 0.000 0.833 127 D CB -0.394 40.459 40.800 0.088 0.000 0.954 127 D HN 0.310 nan 8.370 nan 0.000 0.455 128 E N 0.167 120.387 120.200 0.034 0.000 2.152 128 E HA -0.027 4.218 4.350 -0.175 0.000 0.192 128 E C 2.044 178.661 176.600 0.028 0.000 0.983 128 E CA 0.808 57.218 56.400 0.016 0.000 0.818 128 E CB -0.034 29.656 29.700 -0.017 0.000 0.758 128 E HN 0.245 nan 8.360 nan 0.000 0.467 129 A N 1.572 124.414 122.820 0.037 0.000 1.930 129 A HA -0.038 4.178 4.320 -0.175 0.000 0.217 129 A C 2.414 180.041 177.584 0.072 0.000 1.175 129 A CA 1.390 53.447 52.037 0.033 0.000 0.627 129 A CB -0.629 18.363 19.000 -0.014 0.000 0.815 129 A HN 0.279 nan 8.150 nan 0.000 0.443 130 A N -0.463 122.426 122.820 0.114 0.000 1.917 130 A HA -0.099 4.116 4.320 -0.175 0.000 0.219 130 A C 2.239 179.873 177.584 0.084 0.000 1.182 130 A CA 1.977 54.093 52.037 0.132 0.000 0.633 130 A CB -1.034 18.045 19.000 0.133 0.000 0.819 130 A HN 0.410 nan 8.150 nan 0.000 0.448 131 V N 0.638 120.582 119.914 0.050 0.000 2.407 131 V HA -0.274 3.742 4.120 -0.175 0.000 0.248 131 V C 2.282 178.389 176.094 0.023 0.000 1.055 131 V CA 2.193 64.500 62.300 0.011 0.000 1.049 131 V CB -0.887 30.940 31.823 0.007 0.000 0.662 131 V HN 0.636 nan 8.190 nan 0.000 0.455 132 N N -0.319 118.415 118.700 0.057 0.000 2.142 132 N HA -0.082 4.554 4.740 -0.175 0.000 0.186 132 N C 1.870 177.478 175.510 0.164 0.000 1.023 132 N CA 1.129 54.234 53.050 0.091 0.000 0.852 132 N CB -0.058 38.482 38.487 0.087 0.000 0.998 132 N HN 0.374 nan 8.380 nan 0.000 0.424 133 L N 0.813 122.143 121.223 0.178 0.000 2.046 133 L HA -0.109 4.126 4.340 -0.175 0.000 0.208 133 L C 2.507 179.548 176.870 0.286 0.000 1.077 133 L CA 0.860 55.877 54.840 0.294 0.000 0.747 133 L CB -0.425 41.831 42.059 0.327 0.000 0.896 133 L HN 0.157 nan 8.230 nan 0.000 0.432 134 A N -0.388 122.474 122.820 0.071 0.000 2.067 134 A HA -0.142 4.074 4.320 -0.175 0.000 0.219 134 A C 1.454 178.909 177.584 -0.214 0.000 1.158 134 A CA 0.966 52.847 52.037 -0.260 0.000 0.661 134 A CB -0.318 18.401 19.000 -0.469 0.000 0.801 134 A HN 0.260 nan 8.150 nan 0.000 0.452 135 K N 1.506 121.893 120.400 -0.021 0.000 2.480 135 K HA 0.221 4.436 4.320 -0.175 0.000 0.241 135 K C -0.415 176.262 176.600 0.127 0.000 1.261 135 K CA 0.341 56.639 56.287 0.018 0.000 1.193 135 K CB -0.261 32.254 32.500 0.026 0.000 1.598 135 K HN 0.539 nan 8.250 nan 0.000 0.278 136 S N -1.406 114.398 115.700 0.173 0.000 2.587 136 S HA 0.287 4.652 4.470 -0.175 0.000 0.269 136 S C 0.435 175.204 174.600 0.281 0.000 1.154 136 S CA -1.087 57.277 58.200 0.274 0.000 0.824 136 S CB 1.702 65.211 63.200 0.515 0.000 1.118 136 S HN 0.373 nan 8.310 nan 0.000 0.462 137 R N -0.464 120.190 120.500 0.257 0.000 2.081 137 R HA -0.063 4.172 4.340 -0.175 0.000 0.235 137 R C 1.961 178.438 176.300 0.295 0.000 1.131 137 R CA 2.008 58.241 56.100 0.222 0.000 0.960 137 R CB -0.491 29.910 30.300 0.169 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.436 138 W N 0.647 122.084 121.300 0.228 0.000 2.302 138 W HA -0.329 4.224 4.660 -0.179 0.000 0.320 138 W C 1.852 178.488 176.519 0.194 0.000 1.241 138 W CA 1.871 59.355 57.345 0.231 0.000 1.264 138 W CB -1.077 28.586 29.460 0.339 0.000 1.154 138 W HN 0.159 nan 8.180 nan 0.000 0.483 139 Y N 1.865 122.116 120.300 -0.083 0.000 2.165 139 Y HA -0.333 4.112 4.550 -0.176 0.000 0.286 139 Y C 2.427 178.206 175.900 -0.201 0.000 1.155 139 Y CA 2.673 60.558 58.100 -0.359 0.000 1.164 139 Y CB -0.853 37.492 38.460 -0.192 0.000 0.978 139 Y HN -0.035 nan 8.280 nan 0.000 0.513 140 N N -0.108 118.657 118.700 0.108 0.000 2.188 140 N HA -0.171 4.464 4.740 -0.175 0.000 0.184 140 N C 1.705 177.200 175.510 -0.026 0.000 1.018 140 N CA 1.295 54.378 53.050 0.056 0.000 0.858 140 N CB -0.261 38.291 38.487 0.109 0.000 0.989 140 N HN 0.536 nan 8.380 nan 0.000 0.426 141 Q N 0.132 119.932 119.800 -0.001 0.000 2.016 141 Q HA -0.025 4.210 4.340 -0.175 0.000 0.200 141 Q C 0.539 176.507 176.000 -0.055 0.000 0.978 141 Q CA 1.174 56.980 55.803 0.006 0.000 0.833 141 Q CB -0.289 28.499 28.738 0.082 0.000 0.895 141 Q HN 0.429 nan 8.270 nan 0.000 0.427 142 T N -1.213 113.260 114.554 -0.134 0.000 3.331 142 T HA 0.304 4.549 4.350 -0.175 0.000 0.381 142 T C -2.354 172.088 174.700 -0.430 0.000 1.656 142 T CA -1.613 60.376 62.100 -0.186 0.000 1.453 142 T CB 1.396 70.237 68.868 -0.045 0.000 1.066 142 T HN -0.046 nan 8.240 nan 0.000 0.655 143 P HA -0.004 nan 4.420 nan 0.000 0.218 143 P C 1.136 178.073 177.300 -0.605 0.000 1.152 143 P CA 0.818 63.452 63.100 -0.775 0.000 0.826 143 P CB 0.280 31.618 31.700 -0.603 0.000 0.790 144 N N -0.113 118.385 118.700 -0.336 0.000 2.250 144 N HA -0.082 4.553 4.740 -0.175 0.000 0.181 144 N C 2.003 177.388 175.510 -0.208 0.000 1.017 144 N CA 0.743 53.653 53.050 -0.233 0.000 0.866 144 N CB -0.518 37.877 38.487 -0.153 0.000 0.985 144 N HN 0.213 nan 8.380 nan 0.000 0.429 145 R N 1.050 121.444 120.500 -0.178 0.000 2.062 145 R HA 0.079 4.314 4.340 -0.175 0.000 0.229 145 R C 1.984 178.222 176.300 -0.104 0.000 1.128 145 R CA 1.296 57.353 56.100 -0.071 0.000 0.960 145 R CB -0.269 30.056 30.300 0.043 0.000 0.855 145 R HN 0.066 nan 8.270 nan 0.000 0.432 146 A N 1.349 123.949 122.820 -0.367 0.000 1.978 146 A HA -0.167 4.048 4.320 -0.175 0.000 0.220 146 A C 2.018 179.412 177.584 -0.317 0.000 1.170 146 A CA 1.598 53.230 52.037 -0.674 0.000 0.636 146 A CB -0.376 17.776 19.000 -1.413 0.000 0.810 146 A HN 0.397 nan 8.150 nan 0.000 0.448 147 K N -0.729 119.507 120.400 -0.272 0.000 2.001 147 K HA -0.102 4.113 4.320 -0.175 0.000 0.208 147 K C 2.369 178.937 176.600 -0.054 0.000 1.048 147 K CA 1.345 57.576 56.287 -0.093 0.000 0.932 147 K CB -0.209 32.221 32.500 -0.117 0.000 0.715 147 K HN 0.399 nan 8.250 nan 0.000 0.437 148 R N 0.445 120.869 120.500 -0.127 0.000 2.096 148 R HA -0.150 4.085 4.340 -0.175 0.000 0.240 148 R C 2.310 178.621 176.300 0.019 0.000 1.139 148 R CA 1.594 57.576 56.100 -0.196 0.000 0.952 148 R CB -0.592 29.412 30.300 -0.494 0.000 0.854 148 R HN 0.047 nan 8.270 nan 0.000 0.436 149 V N 1.350 121.344 119.914 0.132 0.000 2.307 149 V HA -0.230 3.785 4.120 -0.175 0.000 0.245 149 V C 2.323 178.500 176.094 0.139 0.000 1.045 149 V CA 1.703 64.112 62.300 0.182 0.000 1.024 149 V CB -0.414 31.623 31.823 0.357 0.000 0.651 149 V HN 0.276 nan 8.190 nan 0.000 0.449 150 I N 0.058 120.778 120.570 0.250 0.000 2.163 150 I HA -0.267 3.798 4.170 -0.175 0.000 0.243 150 I C 2.556 178.789 176.117 0.193 0.000 1.085 150 I CA 1.975 63.460 61.300 0.309 0.000 1.347 150 I CB -0.600 37.555 38.000 0.258 0.000 1.044 150 I HN 0.312 nan 8.210 nan 0.000 0.408 151 T N -0.130 114.480 114.554 0.093 0.000 2.833 151 T HA -0.149 4.096 4.350 -0.175 0.000 0.269 151 T C 1.855 176.552 174.700 -0.006 0.000 1.054 151 T CA 1.811 63.937 62.100 0.043 0.000 1.135 151 T CB -0.240 68.630 68.868 0.003 0.000 0.869 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.299 115.827 114.554 -0.043 0.000 2.746 152 T HA 0.004 4.249 4.350 -0.175 0.000 0.267 152 T C 1.509 176.063 174.700 -0.243 0.000 1.039 152 T CA 1.022 63.011 62.100 -0.185 0.000 1.142 152 T CB -0.457 68.272 68.868 -0.230 0.000 0.866 152 T HN 0.428 nan 8.240 nan 0.000 0.444 153 F N 0.681 120.561 119.950 -0.118 0.000 2.407 153 F HA 0.097 4.517 4.527 -0.178 0.000 0.299 153 F C 2.588 178.245 175.800 -0.239 0.000 1.097 153 F CA 0.340 58.226 58.000 -0.190 0.000 1.422 153 F CB -0.016 38.973 39.000 -0.018 0.000 1.067 153 F HN -0.030 nan 8.300 nan 0.000 0.539 154 R N 0.448 120.991 120.500 0.073 0.000 2.078 154 R HA -0.146 4.089 4.340 -0.175 0.000 0.224 154 R C 2.468 178.698 176.300 -0.117 0.000 1.149 154 R CA 2.250 58.378 56.100 0.045 0.000 0.916 154 R CB -0.756 29.596 30.300 0.086 0.000 0.821 154 R HN 0.254 nan 8.270 nan 0.000 0.434 155 T N -2.935 111.549 114.554 -0.116 0.000 3.055 155 T HA 0.102 4.347 4.350 -0.175 0.000 0.265 155 T C 1.365 175.920 174.700 -0.242 0.000 1.111 155 T CA 0.836 62.852 62.100 -0.140 0.000 1.118 155 T CB 0.108 68.928 68.868 -0.079 0.000 0.909 155 T HN 0.557 nan 8.240 nan 0.000 0.501 156 G N 1.277 109.870 108.800 -0.344 0.000 2.148 156 G HA2 -0.244 3.611 3.960 -0.175 0.000 0.254 156 G HA3 -0.244 3.611 3.960 -0.175 0.000 0.254 156 G C 0.294 174.973 174.900 -0.368 0.000 0.981 156 G CA 0.927 45.783 45.100 -0.405 0.000 0.670 156 G HN 1.250 nan 8.290 nan 0.000 0.528 157 T N -4.349 110.024 114.554 -0.302 0.000 2.905 157 T HA 0.591 4.836 4.350 -0.175 0.000 0.283 157 T C 0.496 175.024 174.700 -0.286 0.000 1.031 157 T CA -0.300 61.641 62.100 -0.266 0.000 1.002 157 T CB 1.320 70.134 68.868 -0.090 0.000 1.200 157 T HN 0.301 nan 8.240 nan 0.000 0.560 158 W N 0.049 121.354 121.300 0.009 0.000 3.330 158 W HA 0.277 4.841 4.660 -0.160 0.000 0.348 158 W C 1.200 177.788 176.519 0.114 0.000 1.205 158 W CA -0.520 56.866 57.345 0.067 0.000 1.841 158 W CB -0.044 29.431 29.460 0.025 0.000 1.084 158 W HN 0.731 nan 8.180 nan 0.000 0.665 159 D N 1.055 121.577 120.400 0.203 0.000 2.133 159 D HA -0.251 4.284 4.640 -0.175 0.000 0.192 159 D C 2.277 178.636 176.300 0.099 0.000 1.001 159 D CA 2.110 56.186 54.000 0.125 0.000 0.844 159 D CB -0.556 40.276 40.800 0.053 0.000 0.944 159 D HN 0.144 nan 8.370 nan 0.000 0.447 160 A N -0.495 122.367 122.820 0.070 0.000 1.978 160 A HA -0.203 4.012 4.320 -0.175 0.000 0.220 160 A C 1.767 179.240 177.584 -0.184 0.000 1.170 160 A CA 1.197 53.179 52.037 -0.092 0.000 0.636 160 A CB -0.829 18.065 19.000 -0.177 0.000 0.810 160 A HN 0.339 nan 8.150 nan 0.000 0.448 161 Y N -0.544 119.818 120.300 0.104 0.000 2.500 161 Y HA 0.113 4.557 4.550 -0.178 0.000 0.270 161 Y C 2.053 177.993 175.900 0.067 0.000 1.134 161 Y CA 0.952 59.111 58.100 0.100 0.000 1.293 161 Y CB 0.291 38.845 38.460 0.157 0.000 1.063 161 Y HN 0.254 nan 8.280 nan 0.000 0.534 162 K N -0.341 120.170 120.400 0.185 0.000 2.354 162 K HA 0.138 4.353 4.320 -0.175 0.000 0.194 162 K C -0.229 176.405 176.600 0.057 0.000 1.045 162 K CA 0.265 56.618 56.287 0.111 0.000 1.026 162 K CB 0.334 32.901 32.500 0.112 0.000 0.866 162 K HN 0.115 nan 8.250 nan 0.000 0.530 163 N N 1.175 119.897 118.700 0.036 0.000 2.269 163 N HA 0.263 4.898 4.740 -0.175 0.000 0.304 163 N C -0.434 175.066 175.510 -0.017 0.000 1.072 163 N CA -0.536 52.520 53.050 0.010 0.000 0.802 163 N CB 2.042 40.535 38.487 0.011 0.000 1.348 163 N HN -0.109 nan 8.380 nan 0.000 0.484 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.235 4.340 -0.175 0.000 0.249 164 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 164 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502