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 1l04_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGDWDA 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 0.000 175.825 176.300 -0.792 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.834 0.000 0.988 1 M CB 0.000 31.718 32.600 -1.470 0.000 1.302 2 N N 1.696 120.043 118.700 -0.587 0.000 2.831 2 N HA 0.498 5.237 4.740 -0.002 0.000 0.276 2 N C -0.040 175.334 175.510 -0.226 0.000 1.416 2 N CA -0.835 52.059 53.050 -0.260 0.000 0.799 2 N CB 0.466 38.925 38.487 -0.047 0.000 1.554 2 N HN 0.638 nan 8.380 nan 0.000 0.541 3 I N -0.412 120.109 120.570 -0.082 0.000 2.208 3 I HA -0.060 4.109 4.170 -0.002 0.000 0.245 3 I C 1.182 177.123 176.117 -0.292 0.000 1.097 3 I CA 1.480 62.664 61.300 -0.193 0.000 1.363 3 I CB -0.482 37.354 38.000 -0.273 0.000 1.051 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.756 120.609 119.950 -0.161 0.000 2.186 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 4 F C 2.474 178.300 175.800 0.044 0.000 1.090 4 F CA 1.641 59.578 58.000 -0.105 0.000 1.307 4 F CB -0.562 38.357 39.000 -0.135 0.000 1.019 4 F HN 0.116 nan 8.300 nan 0.000 0.489 5 E N -0.212 120.043 120.200 0.093 0.000 2.107 5 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 5 E C 2.193 178.741 176.600 -0.088 0.000 0.982 5 E CA 0.984 57.379 56.400 -0.009 0.000 0.809 5 E CB -0.211 29.411 29.700 -0.129 0.000 0.756 5 E HN 0.404 nan 8.360 nan 0.000 0.459 6 M N 0.726 120.191 119.600 -0.225 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.002 0.000 0.260 6 M C 2.110 178.341 176.300 -0.115 0.000 1.069 6 M CA 1.535 56.628 55.300 -0.344 0.000 1.117 6 M CB -0.016 32.340 32.600 -0.407 0.000 1.334 6 M HN 0.135 nan 8.290 nan 0.000 0.407 7 L N -0.087 121.091 121.223 -0.075 0.000 2.131 7 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 7 L C 2.622 179.488 176.870 -0.005 0.000 1.092 7 L CA 1.329 56.138 54.840 -0.051 0.000 0.759 7 L CB -0.564 41.405 42.059 -0.150 0.000 0.903 7 L HN 0.378 nan 8.230 nan 0.000 0.435 8 R N 0.622 121.157 120.500 0.060 0.000 2.115 8 R HA -0.125 4.214 4.340 -0.002 0.000 0.230 8 R C 1.997 178.292 176.300 -0.009 0.000 1.111 8 R CA 1.412 57.488 56.100 -0.039 0.000 0.976 8 R CB -0.387 29.942 30.300 0.047 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.591 121.191 120.570 0.050 0.000 2.233 9 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 9 I C 1.380 177.561 176.117 0.107 0.000 1.093 9 I CA 1.443 62.801 61.300 0.097 0.000 1.380 9 I CB -0.220 37.901 38.000 0.202 0.000 1.067 9 I HN 0.208 nan 8.210 nan 0.000 0.413 10 D N 0.309 120.795 120.400 0.143 0.000 2.183 10 D HA -0.125 4.513 4.640 -0.002 0.000 0.203 10 D C 2.074 178.434 176.300 0.101 0.000 0.969 10 D CA 1.049 55.134 54.000 0.141 0.000 0.842 10 D CB -0.008 40.910 40.800 0.198 0.000 0.957 10 D HN 0.337 nan 8.370 nan 0.000 0.484 11 E N -0.071 120.169 120.200 0.067 0.000 2.251 11 E HA 0.223 4.572 4.350 -0.002 0.000 0.194 11 E C 1.376 177.994 176.600 0.029 0.000 0.964 11 E CA 0.584 57.035 56.400 0.085 0.000 0.868 11 E CB 0.693 30.440 29.700 0.077 0.000 0.828 11 E HN 0.194 nan 8.360 nan 0.000 0.481 12 G N 1.369 110.152 108.800 -0.028 0.000 2.725 12 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 12 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 12 G C -1.107 173.739 174.900 -0.091 0.000 1.357 12 G CA -0.184 44.878 45.100 -0.063 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.548 13 L N 0.001 121.165 121.223 -0.098 0.000 2.439 13 L HA 0.861 5.200 4.340 -0.002 0.000 0.270 13 L C -0.243 176.573 176.870 -0.090 0.000 0.972 13 L CA -0.696 54.096 54.840 -0.081 0.000 0.836 13 L CB 1.669 43.685 42.059 -0.071 0.000 1.255 13 L HN 0.782 nan 8.230 nan 0.000 0.404 14 R N 5.925 126.389 120.500 -0.060 0.000 2.532 14 R HA 0.454 4.793 4.340 -0.002 0.000 0.297 14 R C -0.154 176.187 176.300 0.068 0.000 0.984 14 R CA -0.639 55.424 56.100 -0.061 0.000 0.884 14 R CB 1.929 32.069 30.300 -0.267 0.000 1.182 14 R HN 0.754 nan 8.270 nan 0.000 0.442 15 L N 1.218 122.470 121.223 0.047 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.002 0.000 0.227 15 L C 0.455 177.372 176.870 0.078 0.000 1.127 15 L CA 0.465 55.341 54.840 0.060 0.000 0.884 15 L CB -0.067 42.010 42.059 0.030 0.000 1.065 15 L HN 0.302 nan 8.230 nan 0.000 0.457 16 K N 0.666 121.131 120.400 0.108 0.000 2.259 16 K HA 0.442 4.761 4.320 -0.002 0.000 0.252 16 K C -0.238 176.483 176.600 0.202 0.000 0.936 16 K CA -0.596 55.761 56.287 0.117 0.000 0.810 16 K CB 1.594 34.145 32.500 0.085 0.000 1.143 16 K HN -0.134 nan 8.250 nan 0.000 0.427 17 I N 5.312 125.963 120.570 0.135 0.000 2.845 17 I HA -0.068 4.101 4.170 -0.002 0.000 0.296 17 I C -0.118 176.151 176.117 0.253 0.000 1.216 17 I CA 0.653 62.029 61.300 0.128 0.000 1.438 17 I CB -0.175 37.824 38.000 -0.002 0.000 1.342 17 I HN 0.642 nan 8.210 nan 0.000 0.577 18 Y N 4.388 124.783 120.300 0.159 0.000 2.669 18 Y HA 0.652 5.201 4.550 -0.002 0.000 0.335 18 Y C -1.192 174.834 175.900 0.209 0.000 1.116 18 Y CA -1.580 56.618 58.100 0.163 0.000 1.081 18 Y CB 0.956 39.474 38.460 0.097 0.000 1.297 18 Y HN 0.266 nan 8.280 nan 0.000 0.484 19 K N 1.621 122.157 120.400 0.226 0.000 2.185 19 K HA 0.236 4.554 4.320 -0.002 0.000 0.269 19 K C -1.173 175.498 176.600 0.118 0.000 0.987 19 K CA -0.819 55.485 56.287 0.028 0.000 0.865 19 K CB 1.204 33.666 32.500 -0.063 0.000 1.090 19 K HN 0.653 nan 8.250 nan 0.000 0.450 20 D N 0.722 121.122 120.400 -0.000 0.000 2.307 20 D HA -0.087 4.552 4.640 -0.002 0.000 0.234 20 D C 1.023 177.346 176.300 0.038 0.000 1.308 20 D CA 0.801 54.836 54.000 0.058 0.000 0.886 20 D CB 0.553 41.345 40.800 -0.014 0.000 1.202 20 D HN 0.424 nan 8.370 nan 0.000 0.479 21 T N 0.083 114.671 114.554 0.056 0.000 2.915 21 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 21 T C 1.311 175.975 174.700 -0.060 0.000 1.071 21 T CA 0.964 63.075 62.100 0.018 0.000 1.132 21 T CB -0.084 68.809 68.868 0.042 0.000 0.878 21 T HN 0.361 nan 8.240 nan 0.000 0.479 22 E N -0.146 119.981 120.200 -0.122 0.000 2.502 22 E HA 0.199 4.548 4.350 -0.002 0.000 0.194 22 E C 1.467 177.714 176.600 -0.588 0.000 1.062 22 E CA 0.119 56.323 56.400 -0.327 0.000 0.867 22 E CB 0.012 29.547 29.700 -0.275 0.000 0.888 22 E HN 0.525 nan 8.360 nan 0.000 0.510 23 G N 0.625 109.188 108.800 -0.395 0.000 2.159 23 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.256 23 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.256 23 G C -0.165 174.465 174.900 -0.449 0.000 0.977 23 G CA 0.126 44.991 45.100 -0.392 0.000 0.652 23 G HN 0.300 nan 8.290 nan 0.000 0.531 24 Y N -0.602 119.598 120.300 -0.166 0.000 2.320 24 Y HA 0.563 5.112 4.550 -0.002 0.000 0.324 24 Y C 1.034 176.796 175.900 -0.230 0.000 1.190 24 Y CA -1.278 56.692 58.100 -0.216 0.000 1.215 24 Y CB 0.699 39.086 38.460 -0.123 0.000 1.221 24 Y HN 0.160 nan 8.280 nan 0.000 0.486 25 Y N 1.742 122.097 120.300 0.092 0.000 2.569 25 Y HA 0.144 4.693 4.550 -0.002 0.000 0.332 25 Y C 0.402 176.209 175.900 -0.155 0.000 1.120 25 Y CA 0.177 58.245 58.100 -0.054 0.000 1.416 25 Y CB 0.345 38.794 38.460 -0.019 0.000 1.210 25 Y HN 0.552 nan 8.280 nan 0.000 0.528 26 T N 4.774 119.213 114.554 -0.191 0.000 2.883 26 T HA 0.664 5.013 4.350 -0.002 0.000 0.296 26 T C -1.164 173.303 174.700 -0.390 0.000 1.117 26 T CA -0.762 61.109 62.100 -0.382 0.000 1.006 26 T CB 2.196 70.653 68.868 -0.685 0.000 1.191 26 T HN 0.519 nan 8.240 nan 0.000 0.508 27 I N -0.429 120.098 120.570 -0.072 0.000 3.102 27 I HA 0.567 4.735 4.170 -0.002 0.000 0.310 27 I C 0.606 176.902 176.117 0.299 0.000 1.246 27 I CA 0.211 61.619 61.300 0.180 0.000 0.979 27 I CB 1.673 39.755 38.000 0.137 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.678 113.651 108.800 0.289 0.000 2.531 28 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.274 28 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.274 28 G C -0.144 174.848 174.900 0.153 0.000 1.159 28 G CA 0.317 45.522 45.100 0.175 0.000 0.969 28 G HN 0.680 nan 8.290 nan 0.000 0.554 29 I N 2.788 123.395 120.570 0.063 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.002 0.000 0.285 29 I C 1.404 177.634 176.117 0.188 0.000 1.128 29 I CA 0.914 62.167 61.300 -0.078 0.000 1.261 29 I CB 0.266 37.861 38.000 -0.675 0.000 1.529 29 I HN 1.798 nan 8.210 nan 0.000 0.557 30 G N 2.555 111.542 108.800 0.311 0.000 2.249 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.273 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.273 30 G C 0.154 175.210 174.900 0.260 0.000 1.036 30 G CA -0.003 45.318 45.100 0.370 0.000 0.824 30 G HN 0.727 nan 8.290 nan 0.000 0.504 31 H N -0.372 118.786 119.070 0.147 0.000 2.911 31 H HA 0.505 5.059 4.556 -0.002 0.000 0.273 31 H C 0.737 176.056 175.328 -0.015 0.000 1.157 31 H CA -0.834 55.245 56.048 0.052 0.000 1.402 31 H CB 0.352 30.165 29.762 0.084 0.000 1.463 31 H HN 0.374 nan 8.280 nan 0.000 0.475 32 L N 5.688 126.681 121.223 -0.383 0.000 2.513 32 L HA 0.016 4.355 4.340 -0.002 0.000 0.272 32 L C -0.106 176.565 176.870 -0.331 0.000 1.187 32 L CA 0.559 55.223 54.840 -0.294 0.000 0.895 32 L CB 0.186 42.084 42.059 -0.267 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.166 124.316 121.223 -0.122 0.000 2.200 33 L HA 0.233 4.572 4.340 -0.002 0.000 0.200 33 L C 0.926 177.766 176.870 -0.050 0.000 1.072 33 L CA 0.751 55.568 54.840 -0.039 0.000 0.787 33 L CB -0.123 41.960 42.059 0.040 0.000 0.957 33 L HN 0.777 nan 8.230 nan 0.000 0.459 34 T N -1.903 112.635 114.554 -0.027 0.000 2.840 34 T HA 0.244 4.593 4.350 -0.002 0.000 0.317 34 T C -0.310 174.323 174.700 -0.112 0.000 1.401 34 T CA -0.642 61.429 62.100 -0.049 0.000 1.028 34 T CB 1.690 70.576 68.868 0.029 0.000 1.317 34 T HN -0.026 nan 8.240 nan 0.000 0.495 35 K N 0.987 121.249 120.400 -0.230 0.000 2.374 35 K HA 0.203 4.522 4.320 -0.002 0.000 0.196 35 K C 0.854 177.432 176.600 -0.037 0.000 1.023 35 K CA -0.109 55.918 56.287 -0.434 0.000 1.103 35 K CB 0.444 32.545 32.500 -0.664 0.000 0.848 35 K HN 0.459 nan 8.250 nan 0.000 0.528 36 S N 1.851 117.568 115.700 0.029 0.000 2.562 36 S HA 0.098 4.567 4.470 -0.002 0.000 0.281 36 S C -1.784 172.918 174.600 0.169 0.000 1.333 36 S CA -1.305 56.949 58.200 0.089 0.000 1.052 36 S CB 0.779 64.023 63.200 0.074 0.000 0.884 36 S HN -0.066 nan 8.310 nan 0.000 0.506 37 P HA 0.085 nan 4.420 nan 0.000 0.233 37 P C -0.286 177.188 177.300 0.291 0.000 1.167 37 P CA 0.280 63.469 63.100 0.149 0.000 0.770 37 P CB -0.125 31.623 31.700 0.080 0.000 0.837 38 S N 0.362 116.208 115.700 0.242 0.000 2.499 38 S HA 0.223 4.692 4.470 -0.002 0.000 0.279 38 S C 1.047 175.711 174.600 0.105 0.000 1.219 38 S CA -0.757 57.554 58.200 0.184 0.000 1.062 38 S CB 1.042 64.288 63.200 0.076 0.000 0.978 38 S HN -0.072 nan 8.310 nan 0.000 0.489 39 L N 1.995 123.190 121.223 -0.048 0.000 2.265 39 L HA -0.144 4.195 4.340 -0.002 0.000 0.215 39 L C 1.410 178.128 176.870 -0.254 0.000 1.117 39 L CA 1.271 55.832 54.840 -0.465 0.000 0.782 39 L CB -0.467 41.456 42.059 -0.228 0.000 0.914 39 L HN 0.693 nan 8.230 nan 0.000 0.441 40 N N 0.167 118.805 118.700 -0.103 0.000 2.250 40 N HA -0.078 4.661 4.740 -0.002 0.000 0.181 40 N C 1.858 177.331 175.510 -0.061 0.000 1.017 40 N CA 1.271 54.277 53.050 -0.073 0.000 0.866 40 N CB -0.041 38.426 38.487 -0.033 0.000 0.985 40 N HN 0.326 nan 8.380 nan 0.000 0.429 41 A N 1.236 124.036 122.820 -0.034 0.000 1.940 41 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 41 A C 2.360 179.925 177.584 -0.032 0.000 1.176 41 A CA 1.979 54.009 52.037 -0.013 0.000 0.631 41 A CB -0.693 18.322 19.000 0.025 0.000 0.814 41 A HN 0.324 nan 8.150 nan 0.000 0.446 42 A N -0.551 122.218 122.820 -0.086 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 42 A C 2.088 179.610 177.584 -0.102 0.000 1.181 42 A CA 2.044 54.010 52.037 -0.117 0.000 0.620 42 A CB -0.394 18.401 19.000 -0.342 0.000 0.819 42 A HN 0.444 nan 8.150 nan 0.000 0.442 43 K N -0.234 120.091 120.400 -0.125 0.000 2.097 43 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 43 K C 2.410 178.985 176.600 -0.042 0.000 1.049 43 K CA 1.407 57.645 56.287 -0.081 0.000 0.933 43 K CB -0.218 32.233 32.500 -0.081 0.000 0.717 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.240 115.918 115.700 -0.037 0.000 2.371 44 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 44 S C 1.689 176.284 174.600 -0.008 0.000 1.029 44 S CA 0.966 59.154 58.200 -0.020 0.000 0.978 44 S CB -0.148 63.041 63.200 -0.018 0.000 0.833 44 S HN 0.210 nan 8.310 nan 0.000 0.466 45 E N 1.030 121.227 120.200 -0.005 0.000 2.072 45 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 45 E C 2.085 178.700 176.600 0.025 0.000 0.985 45 E CA 0.856 57.264 56.400 0.013 0.000 0.801 45 E CB -0.696 29.014 29.700 0.017 0.000 0.750 45 E HN 0.481 nan 8.360 nan 0.000 0.452 46 L N 2.055 123.287 121.223 0.015 0.000 1.990 46 L HA -0.214 4.125 4.340 -0.002 0.000 0.213 46 L C 1.555 178.429 176.870 0.008 0.000 1.072 46 L CA 2.074 56.925 54.840 0.019 0.000 0.755 46 L CB -0.589 41.473 42.059 0.005 0.000 0.889 46 L HN -0.067 nan 8.230 nan 0.000 0.432 47 D N -0.634 119.766 120.400 -0.001 0.000 2.178 47 D HA -0.203 4.436 4.640 -0.002 0.000 0.201 47 D C 2.137 178.438 176.300 0.000 0.000 0.980 47 D CA 1.243 55.241 54.000 -0.002 0.000 0.842 47 D CB -0.099 40.698 40.800 -0.006 0.000 0.948 47 D HN 0.457 nan 8.370 nan 0.000 0.472 48 K N 0.633 121.036 120.400 0.004 0.000 2.097 48 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 48 K C 1.917 178.522 176.600 0.008 0.000 1.050 48 K CA 1.174 57.465 56.287 0.006 0.000 0.938 48 K CB 0.023 32.529 32.500 0.009 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 0.846 123.673 122.820 0.012 0.000 1.968 49 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 49 A C 1.877 179.448 177.584 -0.021 0.000 1.169 49 A CA 0.950 52.988 52.037 0.002 0.000 0.638 49 A CB -0.174 18.833 19.000 0.013 0.000 0.812 49 A HN 0.297 nan 8.150 nan 0.000 0.446 50 I N -1.898 118.662 120.570 -0.015 0.000 3.081 50 I HA 0.158 4.326 4.170 -0.002 0.000 0.274 50 I C 1.741 177.853 176.117 -0.008 0.000 1.178 50 I CA 1.361 62.652 61.300 -0.016 0.000 1.460 50 I CB -1.135 36.858 38.000 -0.012 0.000 1.137 50 I HN 0.498 nan 8.210 nan 0.000 0.443 51 G N 2.837 111.634 108.800 -0.005 0.000 2.132 51 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.228 51 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.228 51 G C 0.360 175.258 174.900 -0.003 0.000 1.000 51 G CA 0.461 45.560 45.100 -0.003 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -2.068 118.430 120.500 -0.003 0.000 2.781 52 R HA 0.584 4.923 4.340 -0.002 0.000 0.268 52 R C -1.231 175.067 176.300 -0.003 0.000 1.047 52 R CA -1.031 55.067 56.100 -0.002 0.000 0.925 52 R CB 0.268 30.567 30.300 -0.002 0.000 1.246 52 R HN -0.002 nan 8.270 nan 0.000 0.456 53 N N -0.208 118.490 118.700 -0.003 0.000 2.437 53 N HA 0.239 4.978 4.740 -0.002 0.000 0.243 53 N C -0.386 175.122 175.510 -0.003 0.000 1.041 53 N CA -0.373 52.674 53.050 -0.004 0.000 0.940 53 N CB 0.904 39.389 38.487 -0.004 0.000 1.133 53 N HN 0.534 nan 8.380 nan 0.000 0.506 54 C N 1.264 120.562 119.300 -0.004 0.000 2.865 54 C HA 0.263 4.722 4.460 -0.002 0.000 0.280 54 C C 1.079 176.067 174.990 -0.003 0.000 1.255 54 C CA -0.467 58.550 59.018 -0.002 0.000 1.705 54 C CB -1.522 26.219 27.740 0.001 0.000 2.080 54 C HN 0.942 nan 8.230 nan 0.000 0.591 55 N N 0.518 119.213 118.700 -0.008 0.000 2.727 55 N HA -0.139 4.600 4.740 -0.002 0.000 0.249 55 N C 0.770 176.273 175.510 -0.011 0.000 1.048 55 N CA 1.401 54.444 53.050 -0.011 0.000 0.714 55 N CB -1.344 37.139 38.487 -0.006 0.000 0.959 55 N HN 0.953 nan 8.380 nan 0.000 0.544 56 G N -2.452 106.340 108.800 -0.015 0.000 2.168 56 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.263 56 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.263 56 G C 0.112 175.019 174.900 0.012 0.000 0.977 56 G CA 0.756 45.848 45.100 -0.013 0.000 0.659 56 G HN 1.388 nan 8.290 nan 0.000 0.533 57 V N 1.261 121.183 119.914 0.013 0.000 2.709 57 V HA 0.846 4.965 4.120 -0.002 0.000 0.308 57 V C 0.038 176.145 176.094 0.021 0.000 1.062 57 V CA -0.516 61.797 62.300 0.023 0.000 0.901 57 V CB 1.831 33.666 31.823 0.020 0.000 1.003 57 V HN 0.928 nan 8.190 nan 0.000 0.425 58 I N 2.930 123.517 120.570 0.028 0.000 3.108 58 I HA 0.846 5.015 4.170 -0.002 0.000 0.312 58 I C 0.145 176.275 176.117 0.021 0.000 1.095 58 I CA -0.521 60.793 61.300 0.023 0.000 1.000 58 I CB 2.403 40.418 38.000 0.026 0.000 1.229 58 I HN 0.705 nan 8.210 nan 0.000 0.454 59 T N -0.665 113.899 114.554 0.016 0.000 2.847 59 T HA 0.299 4.648 4.350 -0.002 0.000 0.279 59 T C 0.784 175.494 174.700 0.016 0.000 0.984 59 T CA -0.466 61.642 62.100 0.013 0.000 0.988 59 T CB 1.722 70.595 68.868 0.009 0.000 1.040 59 T HN 0.892 nan 8.240 nan 0.000 0.528 60 K N 0.127 120.534 120.400 0.013 0.000 2.032 60 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 60 K C 1.899 178.512 176.600 0.022 0.000 1.048 60 K CA 1.734 58.029 56.287 0.014 0.000 0.927 60 K CB -0.349 32.155 32.500 0.007 0.000 0.712 60 K HN 0.687 nan 8.250 nan 0.000 0.441 61 D N 0.628 121.038 120.400 0.017 0.000 2.133 61 D HA -0.207 4.432 4.640 -0.002 0.000 0.192 61 D C 1.708 178.023 176.300 0.024 0.000 1.001 61 D CA 1.592 55.602 54.000 0.017 0.000 0.844 61 D CB 0.093 40.898 40.800 0.009 0.000 0.944 61 D HN 0.385 nan 8.370 nan 0.000 0.447 62 E N 0.230 120.441 120.200 0.020 0.000 2.072 62 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 62 E C 2.134 178.751 176.600 0.028 0.000 0.985 62 E CA 0.747 57.157 56.400 0.016 0.000 0.801 62 E CB -0.031 29.674 29.700 0.009 0.000 0.750 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.583 124.426 122.820 0.039 0.000 1.877 63 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 63 A C 1.912 179.561 177.584 0.108 0.000 1.186 63 A CA 1.596 53.667 52.037 0.057 0.000 0.620 63 A CB -0.436 18.589 19.000 0.042 0.000 0.822 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.617 119.649 120.200 0.111 0.000 2.208 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 64 E C 2.028 178.743 176.600 0.191 0.000 0.988 64 E CA 1.009 57.526 56.400 0.196 0.000 0.828 64 E CB -0.088 29.687 29.700 0.124 0.000 0.763 64 E HN 0.654 nan 8.360 nan 0.000 0.478 65 K N 1.230 121.694 120.400 0.107 0.000 2.025 65 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 65 K C 2.122 178.785 176.600 0.104 0.000 1.049 65 K CA 0.854 57.189 56.287 0.080 0.000 0.933 65 K CB -0.033 32.488 32.500 0.035 0.000 0.714 65 K HN 0.095 nan 8.250 nan 0.000 0.438 66 L N 0.244 121.516 121.223 0.081 0.000 2.079 66 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 66 L C 2.407 179.435 176.870 0.262 0.000 1.081 66 L CA 1.356 56.221 54.840 0.042 0.000 0.752 66 L CB -0.424 41.554 42.059 -0.134 0.000 0.896 66 L HN 0.266 nan 8.230 nan 0.000 0.433 67 F N 0.871 120.914 119.950 0.154 0.000 2.146 67 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 67 F C 2.231 178.225 175.800 0.322 0.000 1.096 67 F CA 1.505 59.667 58.000 0.270 0.000 1.275 67 F CB -0.057 39.093 39.000 0.250 0.000 1.008 67 F HN 0.138 nan 8.300 nan 0.000 0.480 68 N N -0.018 118.857 118.700 0.292 0.000 2.061 68 N HA -0.270 4.469 4.740 -0.002 0.000 0.193 68 N C 1.674 177.280 175.510 0.160 0.000 1.030 68 N CA 1.773 54.939 53.050 0.192 0.000 0.856 68 N CB -0.219 38.321 38.487 0.089 0.000 1.023 68 N HN 0.458 nan 8.380 nan 0.000 0.424 69 Q N 0.474 120.362 119.800 0.147 0.000 2.061 69 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 69 Q C 1.230 177.311 176.000 0.136 0.000 0.984 69 Q CA 1.254 57.126 55.803 0.115 0.000 0.846 69 Q CB -0.010 28.781 28.738 0.089 0.000 0.902 69 Q HN 0.412 nan 8.270 nan 0.000 0.421 70 D N 0.073 120.606 120.400 0.222 0.000 2.097 70 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 70 D C 2.039 178.484 176.300 0.240 0.000 0.989 70 D CA 1.010 55.162 54.000 0.253 0.000 0.827 70 D CB -0.327 40.694 40.800 0.368 0.000 0.966 70 D HN 0.056 nan 8.370 nan 0.000 0.456 71 V N 1.110 121.129 119.914 0.174 0.000 2.261 71 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 71 V C 2.184 178.266 176.094 -0.020 0.000 1.047 71 V CA 2.026 64.299 62.300 -0.044 0.000 1.015 71 V CB -0.581 30.913 31.823 -0.549 0.000 0.642 71 V HN 0.097 nan 8.190 nan 0.000 0.446 72 D N 0.134 120.546 120.400 0.020 0.000 2.116 72 D HA -0.210 4.429 4.640 -0.002 0.000 0.193 72 D C 2.071 178.377 176.300 0.010 0.000 0.998 72 D CA 1.760 55.774 54.000 0.023 0.000 0.836 72 D CB -0.181 40.648 40.800 0.048 0.000 0.951 72 D HN 0.401 nan 8.370 nan 0.000 0.449 73 A N 0.127 122.963 122.820 0.027 0.000 1.930 73 A HA 0.099 4.418 4.320 -0.002 0.000 0.217 73 A C 2.317 179.895 177.584 -0.010 0.000 1.175 73 A CA 1.946 53.987 52.037 0.008 0.000 0.627 73 A CB -0.922 18.088 19.000 0.017 0.000 0.815 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 A N -0.369 122.458 122.820 0.012 0.000 1.858 74 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 74 A C 2.217 179.769 177.584 -0.054 0.000 1.190 74 A CA 1.826 53.866 52.037 0.005 0.000 0.617 74 A CB -1.056 18.000 19.000 0.094 0.000 0.827 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.020 119.851 119.914 -0.072 0.000 2.332 75 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 75 V C 2.648 178.635 176.094 -0.178 0.000 1.055 75 V CA 2.391 64.600 62.300 -0.152 0.000 1.038 75 V CB -0.849 30.913 31.823 -0.103 0.000 0.651 75 V HN 0.517 nan 8.190 nan 0.000 0.450 76 R N -0.068 120.372 120.500 -0.100 0.000 2.115 76 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 76 R C 2.443 178.692 176.300 -0.086 0.000 1.111 76 R CA 1.257 57.307 56.100 -0.083 0.000 0.976 76 R CB -0.671 29.602 30.300 -0.045 0.000 0.870 76 R HN 0.607 nan 8.270 nan 0.000 0.445 77 G N 0.898 109.650 108.800 -0.080 0.000 2.402 77 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 77 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 77 G C 1.417 176.260 174.900 -0.094 0.000 1.162 77 G CA 0.377 45.433 45.100 -0.073 0.000 0.777 77 G HN 0.145 nan 8.290 nan 0.000 0.539 78 I N 0.584 121.071 120.570 -0.138 0.000 2.208 78 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 78 I C 2.652 178.660 176.117 -0.182 0.000 1.097 78 I CA 0.855 62.049 61.300 -0.176 0.000 1.363 78 I CB -0.154 37.650 38.000 -0.326 0.000 1.051 78 I HN 0.134 nan 8.210 nan 0.000 0.413 79 L N -0.147 120.948 121.223 -0.213 0.000 2.131 79 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 79 L C 2.474 179.297 176.870 -0.079 0.000 1.092 79 L CA 1.269 56.017 54.840 -0.153 0.000 0.759 79 L CB -0.548 41.425 42.059 -0.144 0.000 0.903 79 L HN 0.183 nan 8.230 nan 0.000 0.435 80 R N -0.680 119.779 120.500 -0.069 0.000 2.246 80 R HA 0.050 4.389 4.340 -0.002 0.000 0.199 80 R C 0.733 177.013 176.300 -0.033 0.000 0.984 80 R CA -0.103 55.971 56.100 -0.043 0.000 1.015 80 R CB -0.003 30.274 30.300 -0.039 0.000 0.930 80 R HN 0.247 nan 8.270 nan 0.000 0.475 81 N N 0.612 119.288 118.700 -0.039 0.000 2.434 81 N HA 0.085 4.824 4.740 -0.002 0.000 0.272 81 N C 0.310 175.812 175.510 -0.013 0.000 1.040 81 N CA 0.067 53.102 53.050 -0.026 0.000 0.956 81 N CB 1.750 40.219 38.487 -0.030 0.000 1.108 81 N HN 0.034 nan 8.380 nan 0.000 0.481 82 A N 4.166 126.982 122.820 -0.007 0.000 2.067 82 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 82 A C 1.908 179.496 177.584 0.007 0.000 1.158 82 A CA 1.295 53.332 52.037 0.001 0.000 0.661 82 A CB 0.037 19.038 19.000 0.001 0.000 0.801 82 A HN 0.701 nan 8.150 nan 0.000 0.452 83 K N -0.655 119.749 120.400 0.006 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.002 0.000 0.201 83 K C 1.606 178.218 176.600 0.020 0.000 1.052 83 K CA 0.548 56.842 56.287 0.013 0.000 0.973 83 K CB -0.082 32.427 32.500 0.014 0.000 0.766 83 K HN 0.466 nan 8.250 nan 0.000 0.466 84 L N 0.207 121.439 121.223 0.016 0.000 2.202 84 L HA 0.032 4.371 4.340 -0.002 0.000 0.205 84 L C 2.332 179.238 176.870 0.059 0.000 1.083 84 L CA 0.694 55.552 54.840 0.030 0.000 0.790 84 L CB -0.298 41.764 42.059 0.004 0.000 0.942 84 L HN 0.070 nan 8.230 nan 0.000 0.452 85 K N 0.745 121.165 120.400 0.032 0.000 2.020 85 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 85 K C -0.498 176.166 176.600 0.107 0.000 1.050 85 K CA 1.879 58.198 56.287 0.053 0.000 0.929 85 K CB -0.858 31.653 32.500 0.018 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.131 nan 4.420 nan 0.000 0.216 86 P C 1.522 178.872 177.300 0.084 0.000 1.150 86 P CA 1.152 64.293 63.100 0.067 0.000 0.837 86 P CB -0.070 31.653 31.700 0.039 0.000 0.786 87 V N -1.242 118.728 119.914 0.094 0.000 2.358 87 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 87 V C 2.549 178.732 176.094 0.147 0.000 1.047 87 V CA 1.594 63.953 62.300 0.099 0.000 1.035 87 V CB -1.639 30.231 31.823 0.080 0.000 0.658 87 V HN -0.023 nan 8.190 nan 0.000 0.452 88 Y N 1.559 121.888 120.300 0.048 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.421 178.351 175.900 0.050 0.000 1.154 88 Y CA 2.127 60.259 58.100 0.053 0.000 1.149 88 Y CB -0.262 38.219 38.460 0.036 0.000 0.976 88 Y HN 0.281 nan 8.280 nan 0.000 0.505 89 D N -0.762 119.770 120.400 0.221 0.000 2.178 89 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 89 D C 2.362 178.686 176.300 0.040 0.000 0.980 89 D CA 1.610 55.681 54.000 0.118 0.000 0.842 89 D CB -0.395 40.476 40.800 0.118 0.000 0.948 89 D HN 0.505 nan 8.370 nan 0.000 0.472 90 S N -0.571 115.159 115.700 0.050 0.000 2.496 90 S HA 0.014 4.483 4.470 -0.002 0.000 0.224 90 S C 1.081 175.714 174.600 0.054 0.000 0.996 90 S CA -0.090 58.139 58.200 0.048 0.000 0.927 90 S CB -0.127 63.105 63.200 0.053 0.000 0.774 90 S HN 0.087 nan 8.310 nan 0.000 0.524 91 L N 2.547 123.780 121.223 0.015 0.000 2.421 91 L HA 0.405 4.744 4.340 -0.002 0.000 0.263 91 L C 0.347 177.175 176.870 -0.069 0.000 1.122 91 L CA -0.874 53.976 54.840 0.016 0.000 0.804 91 L CB 0.490 42.542 42.059 -0.013 0.000 1.150 91 L HN 0.343 nan 8.230 nan 0.000 0.457 92 D N 0.460 120.824 120.400 -0.059 0.000 2.384 92 D HA 0.240 4.879 4.640 -0.002 0.000 0.244 92 D C 0.897 177.103 176.300 -0.157 0.000 1.251 92 D CA -0.023 53.918 54.000 -0.098 0.000 0.961 92 D CB 0.921 41.660 40.800 -0.101 0.000 1.116 92 D HN 0.543 nan 8.370 nan 0.000 0.484 93 A N 0.329 123.072 122.820 -0.128 0.000 1.902 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 93 A C 2.165 179.658 177.584 -0.151 0.000 1.181 93 A CA 1.537 53.506 52.037 -0.113 0.000 0.623 93 A CB -1.043 17.937 19.000 -0.033 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.443 94 V N -0.003 119.765 119.914 -0.243 0.000 2.270 94 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 94 V C 2.595 178.389 176.094 -0.501 0.000 1.043 94 V CA 2.211 64.214 62.300 -0.495 0.000 1.014 94 V CB -0.847 30.535 31.823 -0.735 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.277 119.994 120.500 -0.382 0.000 2.120 95 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 95 R C 2.502 178.692 176.300 -0.183 0.000 1.123 95 R CA 1.257 57.188 56.100 -0.282 0.000 0.975 95 R CB -0.367 29.854 30.300 -0.132 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N 0.028 120.402 120.500 -0.209 0.000 2.091 96 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 96 R C 2.427 178.681 176.300 -0.075 0.000 1.136 96 R CA 1.664 57.630 56.100 -0.223 0.000 0.959 96 R CB -0.506 29.522 30.300 -0.453 0.000 0.856 96 R HN 0.273 nan 8.270 nan 0.000 0.437 97 C N -0.008 119.216 119.300 -0.127 0.000 2.401 97 C HA -0.146 4.313 4.460 -0.002 0.000 0.276 97 C C 2.922 177.819 174.990 -0.155 0.000 1.233 97 C CA 0.873 59.842 59.018 -0.083 0.000 1.753 97 C CB -1.050 26.704 27.740 0.023 0.000 2.029 97 C HN 0.611 nan 8.230 nan 0.000 0.478 98 A N -0.300 122.303 122.820 -0.361 0.000 1.933 98 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 98 A C 2.028 179.428 177.584 -0.308 0.000 1.175 98 A CA 1.528 53.225 52.037 -0.566 0.000 0.628 98 A CB -0.528 17.641 19.000 -1.385 0.000 0.814 98 A HN 0.502 nan 8.150 nan 0.000 0.444 99 L N -0.148 121.056 121.223 -0.033 0.000 2.072 99 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 99 L C 2.222 179.155 176.870 0.106 0.000 1.079 99 L CA 1.514 56.483 54.840 0.214 0.000 0.752 99 L CB -0.396 41.859 42.059 0.327 0.000 0.906 99 L HN 0.423 nan 8.230 nan 0.000 0.436 100 I N -0.371 120.258 120.570 0.099 0.000 2.264 100 I HA -0.354 3.815 4.170 -0.002 0.000 0.248 100 I C 2.245 178.400 176.117 0.063 0.000 1.111 100 I CA 1.811 63.157 61.300 0.076 0.000 1.382 100 I CB -0.452 37.582 38.000 0.057 0.000 1.060 100 I HN 0.456 nan 8.210 nan 0.000 0.418 101 N N 0.723 119.439 118.700 0.027 0.000 2.120 101 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 101 N C 2.057 177.637 175.510 0.116 0.000 1.024 101 N CA 1.177 54.267 53.050 0.065 0.000 0.852 101 N CB 0.004 38.520 38.487 0.049 0.000 1.003 101 N HN 0.171 nan 8.380 nan 0.000 0.424 102 M N -0.208 119.407 119.600 0.025 0.000 2.108 102 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 102 M C 2.025 178.264 176.300 -0.101 0.000 1.066 102 M CA 1.086 56.309 55.300 -0.127 0.000 1.107 102 M CB -0.193 32.206 32.600 -0.335 0.000 1.356 102 M HN 0.078 nan 8.290 nan 0.000 0.406 103 V N -0.051 119.845 119.914 -0.029 0.000 2.295 103 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 103 V C 2.136 178.259 176.094 0.048 0.000 1.049 103 V CA 1.965 64.256 62.300 -0.014 0.000 1.024 103 V CB -0.795 31.025 31.823 -0.005 0.000 0.648 103 V HN 0.366 nan 8.190 nan 0.000 0.447 104 F N 0.479 120.416 119.950 -0.022 0.000 2.126 104 F HA -0.239 4.286 4.527 -0.002 0.000 0.299 104 F C 2.593 178.414 175.800 0.035 0.000 1.096 104 F CA 2.391 60.402 58.000 0.019 0.000 1.255 104 F CB -0.182 38.847 39.000 0.049 0.000 0.997 104 F HN 0.117 nan 8.300 nan 0.000 0.479 105 Q N -0.065 119.894 119.800 0.265 0.000 2.049 105 Q HA -0.178 4.161 4.340 -0.002 0.000 0.198 105 Q C 2.019 178.058 176.000 0.066 0.000 0.971 105 Q CA 1.940 57.865 55.803 0.203 0.000 0.833 105 Q CB -0.084 28.807 28.738 0.255 0.000 0.896 105 Q HN 0.621 nan 8.270 nan 0.000 0.434 106 M N -2.319 117.275 119.600 -0.009 0.000 2.313 106 M HA 0.374 4.853 4.480 -0.002 0.000 0.273 106 M C 0.347 176.612 176.300 -0.058 0.000 1.049 106 M CA 0.589 55.866 55.300 -0.037 0.000 1.004 106 M CB 1.339 33.882 32.600 -0.094 0.000 1.461 106 M HN 0.115 nan 8.290 nan 0.000 0.514 107 G N 1.664 110.420 108.800 -0.073 0.000 2.733 107 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.686 107 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.686 107 G C -0.108 174.751 174.900 -0.068 0.000 1.373 107 G CA -0.009 45.046 45.100 -0.074 0.000 0.838 107 G HN 0.512 nan 8.290 nan 0.000 0.588 108 E N -0.287 119.878 120.200 -0.058 0.000 2.086 108 E HA -0.194 4.155 4.350 -0.002 0.000 0.200 108 E C 2.741 179.319 176.600 -0.036 0.000 1.012 108 E CA 2.172 58.543 56.400 -0.049 0.000 0.812 108 E CB -0.144 29.531 29.700 -0.042 0.000 0.743 108 E HN 0.643 nan 8.360 nan 0.000 0.453 109 T N -0.284 114.255 114.554 -0.026 0.000 2.674 109 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 109 T C 1.802 176.513 174.700 0.019 0.000 1.039 109 T CA 1.231 63.329 62.100 -0.004 0.000 1.150 109 T CB -0.658 68.207 68.868 -0.005 0.000 0.864 109 T HN 0.371 nan 8.240 nan 0.000 0.427 110 G N 1.167 109.973 108.800 0.010 0.000 2.476 110 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 110 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 110 G C 1.702 176.634 174.900 0.053 0.000 1.164 110 G CA 1.121 46.252 45.100 0.051 0.000 0.768 110 G HN 0.446 nan 8.290 nan 0.000 0.560 111 V N 1.491 121.337 119.914 -0.113 0.000 2.427 111 V HA -0.044 4.075 4.120 -0.002 0.000 0.248 111 V C 3.262 179.342 176.094 -0.023 0.000 1.051 111 V CA 1.731 63.877 62.300 -0.257 0.000 1.048 111 V CB -0.779 30.872 31.823 -0.286 0.000 0.666 111 V HN 0.468 nan 8.190 nan 0.000 0.456 112 A N 0.614 123.442 122.820 0.014 0.000 2.178 112 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 112 A C 2.194 179.836 177.584 0.097 0.000 1.157 112 A CA 1.512 53.577 52.037 0.045 0.000 0.689 112 A CB -0.779 18.234 19.000 0.020 0.000 0.787 112 A HN 0.559 nan 8.150 nan 0.000 0.465 113 G N -2.101 106.798 108.800 0.166 0.000 2.813 113 G HA2 0.149 4.108 3.960 -0.002 0.000 0.209 113 G HA3 0.149 4.108 3.960 -0.002 0.000 0.209 113 G C 0.482 175.501 174.900 0.198 0.000 1.150 113 G CA -0.172 45.026 45.100 0.163 0.000 0.785 113 G HN 0.463 nan 8.290 nan 0.000 0.535 114 F N 2.035 121.966 119.950 -0.031 0.000 2.833 114 F HA 0.153 4.678 4.527 -0.003 0.000 0.327 114 F C 2.046 177.827 175.800 -0.033 0.000 1.184 114 F CA -0.546 57.436 58.000 -0.031 0.000 1.328 114 F CB -0.041 38.926 39.000 -0.054 0.000 1.440 114 F HN -0.037 nan 8.300 nan 0.000 0.569 115 T N -0.060 114.544 114.554 0.082 0.000 2.592 115 T HA -0.293 4.056 4.350 -0.002 0.000 0.267 115 T C 1.986 176.697 174.700 0.019 0.000 1.060 115 T CA 1.922 64.044 62.100 0.038 0.000 1.167 115 T CB -0.132 68.740 68.868 0.008 0.000 0.863 115 T HN 0.430 nan 8.240 nan 0.000 0.431 116 N N 0.843 119.543 118.700 -0.001 0.000 2.188 116 N HA -0.025 4.714 4.740 -0.002 0.000 0.184 116 N C 2.168 177.674 175.510 -0.007 0.000 1.018 116 N CA 1.092 54.133 53.050 -0.014 0.000 0.858 116 N CB -0.406 38.064 38.487 -0.029 0.000 0.989 116 N HN 0.326 nan 8.380 nan 0.000 0.426 117 S N 1.455 117.169 115.700 0.024 0.000 2.387 117 S HA 0.082 4.551 4.470 -0.002 0.000 0.226 117 S C 2.201 176.784 174.600 -0.027 0.000 1.026 117 S CA 0.404 58.615 58.200 0.019 0.000 0.972 117 S CB -0.174 63.086 63.200 0.099 0.000 0.814 117 S HN 0.223 nan 8.310 nan 0.000 0.477 118 L N 1.056 122.280 121.223 0.003 0.000 2.017 118 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 118 L C 2.949 179.797 176.870 -0.036 0.000 1.073 118 L CA 1.198 56.026 54.840 -0.019 0.000 0.745 118 L CB -0.483 41.586 42.059 0.016 0.000 0.894 118 L HN 0.236 nan 8.230 nan 0.000 0.432 119 R N 0.174 120.656 120.500 -0.030 0.000 2.080 119 R HA -0.187 4.152 4.340 -0.002 0.000 0.236 119 R C 2.265 178.518 176.300 -0.078 0.000 1.137 119 R CA 1.908 57.981 56.100 -0.044 0.000 0.943 119 R CB -0.412 29.868 30.300 -0.034 0.000 0.846 119 R HN 0.352 nan 8.270 nan 0.000 0.431 120 M N 0.363 119.912 119.600 -0.084 0.000 2.159 120 M HA -0.184 4.295 4.480 -0.002 0.000 0.263 120 M C 2.331 178.519 176.300 -0.187 0.000 1.063 120 M CA 1.444 56.669 55.300 -0.125 0.000 1.110 120 M CB -0.206 32.339 32.600 -0.091 0.000 1.374 120 M HN 0.133 nan 8.290 nan 0.000 0.411 121 L N -0.569 120.570 121.223 -0.139 0.000 2.046 121 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 121 L C 2.620 179.409 176.870 -0.134 0.000 1.077 121 L CA 1.363 56.138 54.840 -0.109 0.000 0.747 121 L CB -0.686 41.318 42.059 -0.091 0.000 0.896 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.235 119.509 119.800 -0.094 0.000 2.170 122 Q HA -0.254 4.085 4.340 -0.002 0.000 0.203 122 Q C 2.109 178.027 176.000 -0.137 0.000 0.976 122 Q CA 1.481 57.241 55.803 -0.071 0.000 0.858 122 Q CB 0.014 28.727 28.738 -0.043 0.000 0.907 122 Q HN 0.584 nan 8.270 nan 0.000 0.433 123 Q N -0.048 119.635 119.800 -0.196 0.000 2.435 123 Q HA -0.040 4.299 4.340 -0.002 0.000 0.207 123 Q C -0.272 175.490 176.000 -0.397 0.000 0.956 123 Q CA 0.333 55.996 55.803 -0.233 0.000 0.917 123 Q CB 0.316 28.941 28.738 -0.189 0.000 0.997 123 Q HN 0.170 nan 8.270 nan 0.000 0.497 124 K N 0.107 120.080 120.400 -0.710 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.002 0.000 0.278 124 K C -0.850 174.924 176.600 -1.376 0.000 1.164 124 K CA 0.483 55.892 56.287 -1.465 0.000 0.816 124 K CB -1.393 30.600 32.500 -0.844 0.000 1.256 124 K HN 0.256 nan 8.250 nan 0.000 0.497 125 R N 0.329 120.324 120.500 -0.841 0.000 3.070 125 R HA 0.114 4.453 4.340 -0.002 0.000 0.252 125 R C 0.662 176.798 176.300 -0.273 0.000 1.370 125 R CA -0.391 55.431 56.100 -0.463 0.000 1.482 125 R CB -0.164 29.987 30.300 -0.248 0.000 1.220 125 R HN 0.277 nan 8.270 nan 0.000 0.622 126 W N 0.908 122.204 121.300 -0.006 0.000 2.335 126 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 126 W C 1.116 177.645 176.519 0.017 0.000 1.213 126 W CA 0.684 58.035 57.345 0.009 0.000 1.274 126 W CB -0.090 29.387 29.460 0.028 0.000 1.148 126 W HN 0.401 nan 8.180 nan 0.000 0.498 127 D N 0.125 120.654 120.400 0.215 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 127 D C 1.795 178.143 176.300 0.079 0.000 0.982 127 D CA 1.647 55.726 54.000 0.132 0.000 0.828 127 D CB -0.239 40.617 40.800 0.092 0.000 0.967 127 D HN 0.132 nan 8.370 nan 0.000 0.464 128 E N 0.583 120.804 120.200 0.036 0.000 2.051 128 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 128 E C 2.019 178.629 176.600 0.017 0.000 0.991 128 E CA 1.182 57.586 56.400 0.007 0.000 0.799 128 E CB -0.328 29.355 29.700 -0.027 0.000 0.748 128 E HN 0.251 nan 8.360 nan 0.000 0.449 129 A N 1.067 123.902 122.820 0.025 0.000 1.972 129 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 129 A C 2.356 179.985 177.584 0.075 0.000 1.169 129 A CA 1.731 53.784 52.037 0.027 0.000 0.635 129 A CB -0.793 18.208 19.000 0.001 0.000 0.810 129 A HN 0.282 nan 8.150 nan 0.000 0.446 130 A N -0.643 122.248 122.820 0.118 0.000 1.902 130 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 130 A C 2.228 179.859 177.584 0.078 0.000 1.181 130 A CA 1.708 53.832 52.037 0.144 0.000 0.623 130 A CB -0.852 18.241 19.000 0.156 0.000 0.818 130 A HN 0.354 nan 8.150 nan 0.000 0.443 131 V N 1.015 120.954 119.914 0.041 0.000 2.295 131 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 131 V C 2.513 178.594 176.094 -0.021 0.000 1.049 131 V CA 2.162 64.458 62.300 -0.007 0.000 1.024 131 V CB -0.845 30.974 31.823 -0.006 0.000 0.648 131 V HN 0.737 nan 8.190 nan 0.000 0.447 132 N N 0.112 118.817 118.700 0.009 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 132 N C 1.907 177.451 175.510 0.057 0.000 1.024 132 N CA 1.468 54.525 53.050 0.010 0.000 0.852 132 N CB -0.096 38.397 38.487 0.009 0.000 1.003 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.805 122.115 121.223 0.146 0.000 2.127 133 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 133 L C 2.427 179.483 176.870 0.309 0.000 1.089 133 L CA 1.136 56.185 54.840 0.349 0.000 0.757 133 L CB -0.339 42.001 42.059 0.468 0.000 0.899 133 L HN 0.187 nan 8.230 nan 0.000 0.434 134 A N -0.894 121.930 122.820 0.007 0.000 2.168 134 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 134 A C 1.381 178.770 177.584 -0.325 0.000 1.152 134 A CA 0.676 52.450 52.037 -0.439 0.000 0.716 134 A CB -0.172 18.288 19.000 -0.901 0.000 0.794 134 A HN 0.093 nan 8.150 nan 0.000 0.465 135 K N 1.586 121.924 120.400 -0.103 0.000 2.518 135 K HA 0.273 4.592 4.320 -0.002 0.000 0.244 135 K C -0.625 175.979 176.600 0.008 0.000 1.232 135 K CA 0.313 56.567 56.287 -0.055 0.000 1.189 135 K CB -0.038 32.430 32.500 -0.054 0.000 1.737 135 K HN 0.482 nan 8.250 nan 0.000 0.333 136 S N -1.593 114.169 115.700 0.103 0.000 2.565 136 S HA 0.346 4.815 4.470 -0.002 0.000 0.269 136 S C 0.562 175.306 174.600 0.240 0.000 1.153 136 S CA -1.167 57.127 58.200 0.157 0.000 0.835 136 S CB 1.571 64.960 63.200 0.315 0.000 1.122 136 S HN 0.365 nan 8.310 nan 0.000 0.462 137 R N -0.228 120.402 120.500 0.218 0.000 2.083 137 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 137 R C 1.929 178.417 176.300 0.314 0.000 1.137 137 R CA 2.201 58.433 56.100 0.219 0.000 0.951 137 R CB -0.556 29.852 30.300 0.180 0.000 0.851 137 R HN 0.790 nan 8.270 nan 0.000 0.434 138 W N 0.714 122.150 121.300 0.226 0.000 2.290 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.323 138 W C 1.956 178.614 176.519 0.232 0.000 1.260 138 W CA 2.193 59.687 57.345 0.248 0.000 1.266 138 W CB -1.059 28.619 29.460 0.362 0.000 1.149 138 W HN 0.253 nan 8.180 nan 0.000 0.482 139 Y N 1.288 121.606 120.300 0.031 0.000 2.200 139 Y HA -0.182 4.367 4.550 -0.001 0.000 0.290 139 Y C 2.208 178.027 175.900 -0.135 0.000 1.137 139 Y CA 2.646 60.590 58.100 -0.260 0.000 1.163 139 Y CB -0.904 37.499 38.460 -0.095 0.000 0.988 139 Y HN 0.008 nan 8.280 nan 0.000 0.518 140 N N -0.501 118.298 118.700 0.165 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 140 N C 1.631 177.125 175.510 -0.027 0.000 1.016 140 N CA 1.212 54.304 53.050 0.070 0.000 0.866 140 N CB -0.125 38.439 38.487 0.129 0.000 0.980 140 N HN 0.261 nan 8.380 nan 0.000 0.430 141 Q N -0.412 119.388 119.800 0.001 0.000 2.163 141 Q HA 0.095 4.434 4.340 -0.002 0.000 0.198 141 Q C 0.206 176.167 176.000 -0.065 0.000 0.954 141 Q CA 1.014 56.814 55.803 -0.005 0.000 0.851 141 Q CB 0.159 28.937 28.738 0.066 0.000 0.928 141 Q HN 0.424 nan 8.270 nan 0.000 0.459 142 T N -2.689 111.780 114.554 -0.141 0.000 3.542 142 T HA 0.313 4.662 4.350 -0.002 0.000 0.276 142 T C -2.317 172.160 174.700 -0.373 0.000 1.412 142 T CA -1.509 60.482 62.100 -0.182 0.000 1.664 142 T CB 1.230 70.048 68.868 -0.084 0.000 0.863 142 T HN -0.039 nan 8.240 nan 0.000 0.661 143 P HA -0.140 nan 4.420 nan 0.000 0.215 143 P C 1.136 178.132 177.300 -0.507 0.000 1.153 143 P CA 1.235 63.915 63.100 -0.700 0.000 0.853 143 P CB 0.119 31.444 31.700 -0.625 0.000 0.788 144 N N -0.435 118.083 118.700 -0.303 0.000 2.106 144 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 144 N C 2.158 177.555 175.510 -0.189 0.000 1.029 144 N CA 0.686 53.609 53.050 -0.212 0.000 0.848 144 N CB -0.351 38.047 38.487 -0.148 0.000 1.007 144 N HN 0.082 nan 8.380 nan 0.000 0.423 145 R N 1.259 121.663 120.500 -0.160 0.000 2.073 145 R HA -0.056 4.283 4.340 -0.002 0.000 0.234 145 R C 2.212 178.434 176.300 -0.131 0.000 1.134 145 R CA 1.424 57.475 56.100 -0.083 0.000 0.952 145 R CB -0.293 30.015 30.300 0.013 0.000 0.850 145 R HN 0.158 nan 8.270 nan 0.000 0.433 146 A N 2.270 124.841 122.820 -0.416 0.000 1.917 146 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 146 A C 2.095 179.521 177.584 -0.263 0.000 1.182 146 A CA 2.013 53.577 52.037 -0.789 0.000 0.633 146 A CB -0.704 17.438 19.000 -1.429 0.000 0.819 146 A HN 0.591 nan 8.150 nan 0.000 0.448 147 K N -0.599 119.689 120.400 -0.188 0.000 2.148 147 K HA -0.110 4.208 4.320 -0.002 0.000 0.204 147 K C 2.040 178.634 176.600 -0.010 0.000 1.050 147 K CA 1.217 57.492 56.287 -0.020 0.000 0.942 147 K CB -0.289 32.202 32.500 -0.014 0.000 0.724 147 K HN 0.432 nan 8.250 nan 0.000 0.446 148 R N 0.705 121.161 120.500 -0.074 0.000 2.066 148 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 148 R C 2.408 178.749 176.300 0.067 0.000 1.131 148 R CA 1.416 57.441 56.100 -0.125 0.000 0.955 148 R CB -0.334 29.741 30.300 -0.376 0.000 0.851 148 R HN 0.047 nan 8.270 nan 0.000 0.432 149 V N 1.315 121.329 119.914 0.166 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.247 178.453 176.094 0.186 0.000 1.047 149 V CA 1.586 64.016 62.300 0.217 0.000 1.035 149 V CB -0.324 31.742 31.823 0.405 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.079 120.678 120.570 0.311 0.000 2.226 150 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 150 I C 2.522 178.783 176.117 0.239 0.000 1.100 150 I CA 1.784 63.311 61.300 0.379 0.000 1.374 150 I CB -0.560 37.642 38.000 0.337 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.031 114.602 114.554 0.132 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 151 T C 1.875 176.590 174.700 0.024 0.000 1.044 151 T CA 1.936 64.080 62.100 0.073 0.000 1.139 151 T CB -0.294 68.596 68.868 0.036 0.000 0.867 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.337 115.887 114.554 -0.008 0.000 2.746 152 T HA -0.001 4.348 4.350 -0.002 0.000 0.267 152 T C 1.578 176.143 174.700 -0.223 0.000 1.039 152 T CA 1.039 63.040 62.100 -0.165 0.000 1.142 152 T CB -0.487 68.254 68.868 -0.211 0.000 0.866 152 T HN 0.414 nan 8.240 nan 0.000 0.444 153 F N 0.765 120.661 119.950 -0.090 0.000 2.206 153 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 153 F C 2.817 178.512 175.800 -0.175 0.000 1.090 153 F CA 0.527 58.453 58.000 -0.124 0.000 1.323 153 F CB -0.028 39.011 39.000 0.065 0.000 1.028 153 F HN -0.048 nan 8.300 nan 0.000 0.492 154 R N 0.152 120.739 120.500 0.145 0.000 2.066 154 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 154 R C 2.259 178.508 176.300 -0.084 0.000 1.131 154 R CA 2.102 58.258 56.100 0.093 0.000 0.955 154 R CB -0.437 29.933 30.300 0.117 0.000 0.851 154 R HN 0.334 nan 8.270 nan 0.000 0.432 155 T N -4.583 109.895 114.554 -0.127 0.000 3.039 155 T HA 0.180 4.529 4.350 -0.002 0.000 0.250 155 T C 1.359 175.890 174.700 -0.282 0.000 1.052 155 T CA 0.693 62.695 62.100 -0.162 0.000 1.125 155 T CB 0.635 69.448 68.868 -0.093 0.000 0.908 155 T HN 0.407 nan 8.240 nan 0.000 0.473 156 G N 1.020 109.601 108.800 -0.366 0.000 2.159 156 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.256 156 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.256 156 G C -0.244 174.428 174.900 -0.382 0.000 0.977 156 G CA 0.341 45.183 45.100 -0.429 0.000 0.652 156 G HN 0.788 nan 8.290 nan 0.000 0.531 157 D N -2.049 118.151 120.400 -0.333 0.000 2.732 157 D HA 0.557 5.196 4.640 -0.002 0.000 0.292 157 D C -0.071 176.066 176.300 -0.272 0.000 1.135 157 D CA -1.026 52.793 54.000 -0.302 0.000 1.071 157 D CB 0.543 41.282 40.800 -0.100 0.000 1.457 157 D HN 0.022 nan 8.370 nan 0.000 0.547 158 W N 0.599 121.902 121.300 0.005 0.000 3.325 158 W HA 0.171 4.830 4.660 -0.001 0.000 0.370 158 W C 1.035 177.613 176.519 0.098 0.000 1.169 158 W CA -0.427 56.955 57.345 0.061 0.000 1.874 158 W CB 0.521 29.998 29.460 0.029 0.000 1.076 158 W HN 0.217 nan 8.180 nan 0.000 0.684 159 D N 0.719 121.255 120.400 0.227 0.000 2.182 159 D HA -0.181 4.458 4.640 -0.002 0.000 0.201 159 D C 2.210 178.580 176.300 0.117 0.000 0.986 159 D CA 1.458 55.548 54.000 0.151 0.000 0.847 159 D CB -0.465 40.381 40.800 0.076 0.000 0.942 159 D HN 0.209 nan 8.370 nan 0.000 0.467 160 A N -0.300 122.580 122.820 0.101 0.000 2.125 160 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 160 A C 1.358 178.806 177.584 -0.226 0.000 1.156 160 A CA 0.929 52.922 52.037 -0.074 0.000 0.671 160 A CB -0.585 18.335 19.000 -0.134 0.000 0.794 160 A HN 0.277 nan 8.150 nan 0.000 0.459 161 Y N -1.842 118.529 120.300 0.117 0.000 2.458 161 Y HA 0.192 4.741 4.550 -0.002 0.000 0.256 161 Y C 2.007 177.934 175.900 0.046 0.000 1.159 161 Y CA 0.339 58.495 58.100 0.093 0.000 1.261 161 Y CB 0.486 39.035 38.460 0.149 0.000 1.119 161 Y HN 0.044 nan 8.280 nan 0.000 0.524 162 K N 0.600 121.089 120.400 0.149 0.000 2.116 162 K HA -0.031 4.288 4.320 -0.002 0.000 0.203 162 K C 1.519 178.144 176.600 0.043 0.000 1.052 162 K CA 0.854 57.193 56.287 0.087 0.000 0.952 162 K CB -0.275 32.271 32.500 0.076 0.000 0.729 162 K HN 0.231 nan 8.250 nan 0.000 0.446 163 N N 0.432 119.146 118.700 0.024 0.000 2.013 163 N HA -0.140 4.599 4.740 -0.002 0.000 0.195 163 N C 0.606 176.115 175.510 -0.002 0.000 1.051 163 N CA 0.768 53.817 53.050 -0.001 0.000 0.851 163 N CB -0.449 38.023 38.487 -0.025 0.000 1.044 163 N HN -0.005 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.218 121.223 -0.008 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.842 54.840 0.003 0.000 0.813 164 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502