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 217l_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 YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.703 32.600 -1.495 0.000 1.302 2 N N 2.254 120.549 118.700 -0.674 0.000 2.972 2 N HA 0.506 5.245 4.740 -0.002 0.000 0.262 2 N C -0.041 175.315 175.510 -0.258 0.000 1.478 2 N CA -0.702 52.160 53.050 -0.313 0.000 0.841 2 N CB 0.365 38.811 38.487 -0.068 0.000 1.512 2 N HN 0.647 nan 8.380 nan 0.000 0.548 3 I N -0.333 120.196 120.570 -0.069 0.000 2.194 3 I HA -0.056 4.113 4.170 -0.002 0.000 0.246 3 I C 1.148 177.107 176.117 -0.264 0.000 1.093 3 I CA 1.483 62.686 61.300 -0.161 0.000 1.355 3 I CB -0.520 37.358 38.000 -0.204 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.965 120.836 119.950 -0.132 0.000 2.113 4 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 4 F C 2.508 178.344 175.800 0.059 0.000 1.103 4 F CA 1.847 59.814 58.000 -0.055 0.000 1.248 4 F CB -0.753 38.193 39.000 -0.090 0.000 0.999 4 F HN 0.111 nan 8.300 nan 0.000 0.475 5 E N -0.126 120.132 120.200 0.096 0.000 2.077 5 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 5 E C 2.216 178.755 176.600 -0.102 0.000 0.989 5 E CA 1.344 57.730 56.400 -0.024 0.000 0.800 5 E CB -0.298 29.314 29.700 -0.147 0.000 0.746 5 E HN 0.420 nan 8.360 nan 0.000 0.452 6 M N 0.713 120.168 119.600 -0.242 0.000 2.067 6 M HA -0.189 4.290 4.480 -0.002 0.000 0.260 6 M C 2.142 178.364 176.300 -0.130 0.000 1.069 6 M CA 1.569 56.653 55.300 -0.360 0.000 1.117 6 M CB -0.034 32.277 32.600 -0.481 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.271 120.897 121.223 -0.092 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 7 L C 2.612 179.439 176.870 -0.072 0.000 1.094 7 L CA 1.007 55.789 54.840 -0.097 0.000 0.763 7 L CB -0.580 41.350 42.059 -0.216 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.828 121.321 120.500 -0.012 0.000 2.120 8 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 8 R C 2.010 178.283 176.300 -0.045 0.000 1.123 8 R CA 1.504 57.541 56.100 -0.104 0.000 0.975 8 R CB -0.425 29.866 30.300 -0.015 0.000 0.866 8 R HN 0.275 nan 8.270 nan 0.000 0.446 9 I N 0.417 121.000 120.570 0.022 0.000 2.202 9 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 9 I C 1.422 177.587 176.117 0.081 0.000 1.091 9 I CA 1.470 62.814 61.300 0.073 0.000 1.368 9 I CB -0.295 37.817 38.000 0.187 0.000 1.058 9 I HN 0.193 nan 8.210 nan 0.000 0.410 10 D N 0.458 120.929 120.400 0.118 0.000 2.144 10 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 10 D C 2.063 178.403 176.300 0.066 0.000 0.978 10 D CA 1.111 55.178 54.000 0.112 0.000 0.833 10 D CB -0.045 40.856 40.800 0.168 0.000 0.961 10 D HN 0.372 nan 8.370 nan 0.000 0.470 11 E N -0.024 120.191 120.200 0.025 0.000 2.307 11 E HA 0.241 4.590 4.350 -0.002 0.000 0.195 11 E C 1.379 177.976 176.600 -0.004 0.000 0.975 11 E CA 0.487 56.916 56.400 0.048 0.000 0.878 11 E CB 0.835 30.581 29.700 0.076 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.662 110.429 108.800 -0.056 0.000 2.760 12 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.246 12 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.246 12 G C -1.038 173.798 174.900 -0.107 0.000 1.359 12 G CA -0.189 44.860 45.100 -0.085 0.000 0.861 12 G HN 0.175 nan 8.290 nan 0.000 0.541 13 L N -0.170 120.989 121.223 -0.106 0.000 2.404 13 L HA 0.885 5.224 4.340 -0.002 0.000 0.272 13 L C -0.098 176.724 176.870 -0.081 0.000 0.980 13 L CA -0.661 54.129 54.840 -0.082 0.000 0.836 13 L CB 1.669 43.685 42.059 -0.071 0.000 1.238 13 L HN 0.767 nan 8.230 nan 0.000 0.408 14 R N 5.237 125.713 120.500 -0.040 0.000 2.532 14 R HA 0.489 4.828 4.340 -0.002 0.000 0.297 14 R C 0.071 176.427 176.300 0.093 0.000 0.984 14 R CA -0.632 55.449 56.100 -0.032 0.000 0.884 14 R CB 1.821 31.979 30.300 -0.236 0.000 1.182 14 R HN 0.738 nan 8.270 nan 0.000 0.442 15 L N 1.551 122.813 121.223 0.064 0.000 2.592 15 L HA 0.184 4.523 4.340 -0.002 0.000 0.227 15 L C 0.503 177.427 176.870 0.090 0.000 1.127 15 L CA 0.374 55.258 54.840 0.073 0.000 0.884 15 L CB -0.110 41.973 42.059 0.040 0.000 1.065 15 L HN 0.335 nan 8.230 nan 0.000 0.457 16 K N 0.807 121.278 120.400 0.118 0.000 2.259 16 K HA 0.437 4.756 4.320 -0.002 0.000 0.249 16 K C -0.316 176.410 176.600 0.209 0.000 0.942 16 K CA -0.570 55.792 56.287 0.125 0.000 0.816 16 K CB 1.442 33.994 32.500 0.088 0.000 1.155 16 K HN -0.118 nan 8.250 nan 0.000 0.428 17 I N 5.200 125.863 120.570 0.155 0.000 2.826 17 I HA -0.034 4.135 4.170 -0.002 0.000 0.295 17 I C -0.254 176.028 176.117 0.275 0.000 1.213 17 I CA 0.591 61.987 61.300 0.161 0.000 1.436 17 I CB -0.220 37.816 38.000 0.060 0.000 1.348 17 I HN 0.656 nan 8.210 nan 0.000 0.570 18 Y N 4.501 124.906 120.300 0.175 0.000 2.669 18 Y HA 0.657 5.206 4.550 -0.002 0.000 0.335 18 Y C -1.120 174.874 175.900 0.156 0.000 1.116 18 Y CA -1.656 56.534 58.100 0.150 0.000 1.081 18 Y CB 0.902 39.413 38.460 0.085 0.000 1.297 18 Y HN 0.242 nan 8.280 nan 0.000 0.484 19 K N 2.255 122.753 120.400 0.164 0.000 2.185 19 K HA 0.209 4.528 4.320 -0.002 0.000 0.269 19 K C -0.825 175.824 176.600 0.082 0.000 0.987 19 K CA -0.837 55.416 56.287 -0.056 0.000 0.865 19 K CB 1.074 33.499 32.500 -0.125 0.000 1.090 19 K HN 0.831 nan 8.250 nan 0.000 0.450 20 D N 0.923 121.301 120.400 -0.038 0.000 2.325 20 D HA -0.103 4.536 4.640 -0.002 0.000 0.262 20 D C 1.224 177.545 176.300 0.035 0.000 1.263 20 D CA 0.003 54.060 54.000 0.095 0.000 1.020 20 D CB -0.035 40.809 40.800 0.074 0.000 1.117 20 D HN 0.558 nan 8.370 nan 0.000 0.545 21 T N -3.040 111.540 114.554 0.044 0.000 2.881 21 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 21 T C 1.060 175.705 174.700 -0.091 0.000 1.068 21 T CA 0.927 63.023 62.100 -0.006 0.000 1.131 21 T CB -0.269 68.610 68.868 0.019 0.000 0.871 21 T HN 0.411 nan 8.240 nan 0.000 0.479 22 E N 0.910 121.003 120.200 -0.179 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.002 0.000 0.193 22 E C 1.567 177.793 176.600 -0.624 0.000 1.049 22 E CA 0.519 56.691 56.400 -0.381 0.000 0.870 22 E CB 0.112 29.502 29.700 -0.516 0.000 0.944 22 E HN 0.753 nan 8.360 nan 0.000 0.492 23 G N 1.195 109.730 108.800 -0.442 0.000 2.141 23 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 23 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 23 G C -0.290 174.339 174.900 -0.451 0.000 0.982 23 G CA -0.102 44.750 45.100 -0.414 0.000 0.662 23 G HN 0.142 nan 8.290 nan 0.000 0.527 24 Y N -0.200 119.982 120.300 -0.198 0.000 2.334 24 Y HA 0.639 5.188 4.550 -0.002 0.000 0.328 24 Y C 0.767 176.509 175.900 -0.263 0.000 1.130 24 Y CA -2.007 55.958 58.100 -0.225 0.000 1.163 24 Y CB 0.459 38.852 38.460 -0.110 0.000 1.207 24 Y HN 0.165 nan 8.280 nan 0.000 0.471 25 Y N 1.258 121.602 120.300 0.074 0.000 2.544 25 Y HA 0.313 4.862 4.550 -0.002 0.000 0.330 25 Y C 0.662 176.473 175.900 -0.149 0.000 1.136 25 Y CA 0.257 58.320 58.100 -0.061 0.000 1.417 25 Y CB 0.287 38.730 38.460 -0.028 0.000 1.229 25 Y HN 0.514 nan 8.280 nan 0.000 0.532 26 T N 4.365 118.803 114.554 -0.194 0.000 2.841 26 T HA 0.714 5.063 4.350 -0.002 0.000 0.296 26 T C -1.258 173.221 174.700 -0.367 0.000 1.166 26 T CA -0.749 61.141 62.100 -0.351 0.000 1.007 26 T CB 2.093 70.582 68.868 -0.630 0.000 1.253 26 T HN 0.533 nan 8.240 nan 0.000 0.511 27 I N -0.510 120.021 120.570 -0.064 0.000 3.004 27 I HA 0.556 4.726 4.170 -0.002 0.000 0.305 27 I C 0.576 176.868 176.117 0.292 0.000 1.312 27 I CA 0.290 61.691 61.300 0.170 0.000 0.992 27 I CB 1.610 39.696 38.000 0.142 0.000 1.282 27 I HN 0.917 nan 8.210 nan 0.000 0.449 28 G N 4.915 113.891 108.800 0.294 0.000 2.561 28 G HA2 -0.284 3.676 3.960 -0.002 0.000 0.289 28 G HA3 -0.284 3.676 3.960 -0.002 0.000 0.289 28 G C -0.052 174.952 174.900 0.174 0.000 1.169 28 G CA 0.350 45.563 45.100 0.188 0.000 0.980 28 G HN 0.718 nan 8.290 nan 0.000 0.550 29 I N 2.826 123.453 120.570 0.095 0.000 2.325 29 I HA 0.469 4.638 4.170 -0.002 0.000 0.285 29 I C 1.413 177.667 176.117 0.229 0.000 1.128 29 I CA 0.755 62.030 61.300 -0.041 0.000 1.261 29 I CB 0.117 37.754 38.000 -0.606 0.000 1.529 29 I HN 1.766 nan 8.210 nan 0.000 0.557 30 G N 2.584 111.582 108.800 0.330 0.000 2.221 30 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.265 30 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.265 30 G C 0.110 175.169 174.900 0.265 0.000 1.041 30 G CA -0.012 45.315 45.100 0.377 0.000 0.807 30 G HN 0.737 nan 8.290 nan 0.000 0.502 31 H N -0.407 118.753 119.070 0.151 0.000 2.846 31 H HA 0.524 5.079 4.556 -0.002 0.000 0.278 31 H C 0.666 175.992 175.328 -0.005 0.000 1.117 31 H CA -0.795 55.286 56.048 0.054 0.000 1.406 31 H CB 0.493 30.305 29.762 0.083 0.000 1.445 31 H HN 0.389 nan 8.280 nan 0.000 0.469 32 L N 5.717 126.701 121.223 -0.399 0.000 2.462 32 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 32 L C -0.120 176.570 176.870 -0.301 0.000 1.166 32 L CA 0.463 55.136 54.840 -0.279 0.000 0.880 32 L CB 0.271 42.198 42.059 -0.220 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.123 124.286 121.223 -0.101 0.000 2.200 33 L HA 0.256 4.595 4.340 -0.002 0.000 0.200 33 L C 0.815 177.665 176.870 -0.034 0.000 1.072 33 L CA 0.739 55.567 54.840 -0.019 0.000 0.787 33 L CB -0.027 42.063 42.059 0.051 0.000 0.957 33 L HN 0.796 nan 8.230 nan 0.000 0.459 34 T N -1.939 112.603 114.554 -0.019 0.000 2.827 34 T HA 0.200 4.549 4.350 -0.002 0.000 0.328 34 T C -0.532 174.121 174.700 -0.078 0.000 1.598 34 T CA -0.645 61.430 62.100 -0.042 0.000 1.043 34 T CB 1.438 70.316 68.868 0.015 0.000 1.447 34 T HN 0.002 nan 8.240 nan 0.000 0.491 35 K N 0.962 121.234 120.400 -0.214 0.000 2.367 35 K HA 0.216 4.535 4.320 -0.002 0.000 0.194 35 K C 0.948 177.518 176.600 -0.051 0.000 1.027 35 K CA -0.109 55.939 56.287 -0.399 0.000 1.075 35 K CB 0.433 32.497 32.500 -0.726 0.000 0.845 35 K HN 0.463 nan 8.250 nan 0.000 0.529 36 S N 2.221 117.934 115.700 0.021 0.000 2.568 36 S HA 0.065 4.534 4.470 -0.002 0.000 0.282 36 S C -1.778 172.938 174.600 0.193 0.000 1.338 36 S CA -1.168 57.083 58.200 0.084 0.000 1.045 36 S CB 0.612 63.849 63.200 0.061 0.000 0.873 36 S HN -0.032 nan 8.310 nan 0.000 0.516 37 P HA 0.127 nan 4.420 nan 0.000 0.249 37 P C -0.059 177.429 177.300 0.313 0.000 1.229 37 P CA 0.099 63.336 63.100 0.228 0.000 0.788 37 P CB -0.014 31.763 31.700 0.129 0.000 1.072 38 S N 0.637 116.461 115.700 0.206 0.000 2.465 38 S HA 0.176 4.646 4.470 -0.002 0.000 0.279 38 S C 1.057 175.627 174.600 -0.050 0.000 1.201 38 S CA -0.654 57.604 58.200 0.097 0.000 1.053 38 S CB 0.119 63.341 63.200 0.036 0.000 0.953 38 S HN -0.115 nan 8.310 nan 0.000 0.488 39 L N 5.948 127.066 121.223 -0.175 0.000 2.201 39 L HA 0.061 4.400 4.340 -0.002 0.000 0.212 39 L C 1.758 178.445 176.870 -0.305 0.000 1.105 39 L CA 1.733 56.252 54.840 -0.536 0.000 0.775 39 L CB -0.620 41.223 42.059 -0.360 0.000 0.913 39 L HN 0.639 nan 8.230 nan 0.000 0.440 40 N N -0.046 118.565 118.700 -0.148 0.000 2.270 40 N HA -0.024 4.715 4.740 -0.002 0.000 0.181 40 N C 1.828 177.287 175.510 -0.085 0.000 1.016 40 N CA 1.235 54.225 53.050 -0.099 0.000 0.870 40 N CB -0.184 38.271 38.487 -0.053 0.000 0.979 40 N HN 0.494 nan 8.380 nan 0.000 0.431 41 A N 0.910 123.687 122.820 -0.072 0.000 1.972 41 A HA 0.041 4.360 4.320 -0.002 0.000 0.219 41 A C 2.331 179.879 177.584 -0.060 0.000 1.169 41 A CA 1.720 53.730 52.037 -0.044 0.000 0.635 41 A CB -0.604 18.388 19.000 -0.013 0.000 0.810 41 A HN 0.295 nan 8.150 nan 0.000 0.446 42 A N -0.065 122.680 122.820 -0.125 0.000 1.877 42 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 42 A C 2.115 179.641 177.584 -0.096 0.000 1.186 42 A CA 1.731 53.690 52.037 -0.130 0.000 0.620 42 A CB -0.466 18.342 19.000 -0.321 0.000 0.822 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 K N -0.340 119.985 120.400 -0.125 0.000 2.074 43 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 43 K C 1.986 178.560 176.600 -0.042 0.000 1.048 43 K CA 1.809 58.049 56.287 -0.077 0.000 0.926 43 K CB -0.220 32.230 32.500 -0.083 0.000 0.713 43 K HN 0.644 nan 8.250 nan 0.000 0.444 44 E N 0.374 120.549 120.200 -0.041 0.000 2.077 44 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 44 E C 1.980 178.573 176.600 -0.011 0.000 0.989 44 E CA 0.827 57.213 56.400 -0.023 0.000 0.800 44 E CB 0.113 29.801 29.700 -0.021 0.000 0.746 44 E HN 0.232 nan 8.360 nan 0.000 0.452 45 E N 0.643 120.838 120.200 -0.008 0.000 2.150 45 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 45 E C 2.159 178.774 176.600 0.026 0.000 0.985 45 E CA 0.430 56.837 56.400 0.011 0.000 0.814 45 E CB -0.144 29.566 29.700 0.017 0.000 0.752 45 E HN 0.160 nan 8.360 nan 0.000 0.466 46 L N 1.875 123.109 121.223 0.018 0.000 2.046 46 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 46 L C 1.447 178.322 176.870 0.009 0.000 1.077 46 L CA 1.902 56.756 54.840 0.024 0.000 0.747 46 L CB -0.483 41.585 42.059 0.016 0.000 0.896 46 L HN -0.116 nan 8.230 nan 0.000 0.432 47 D N -0.167 120.233 120.400 0.001 0.000 2.117 47 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 47 D C 2.159 178.459 176.300 0.000 0.000 0.987 47 D CA 1.384 55.383 54.000 -0.002 0.000 0.829 47 D CB -0.045 40.752 40.800 -0.005 0.000 0.961 47 D HN 0.409 nan 8.370 nan 0.000 0.460 48 K N 0.510 120.912 120.400 0.003 0.000 2.097 48 K HA 0.028 4.347 4.320 -0.002 0.000 0.205 48 K C 2.107 178.710 176.600 0.006 0.000 1.050 48 K CA 1.063 57.353 56.287 0.005 0.000 0.938 48 K CB -0.027 32.478 32.500 0.008 0.000 0.718 48 K HN 0.022 nan 8.250 nan 0.000 0.442 49 A N 1.130 123.956 122.820 0.010 0.000 1.930 49 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 49 A C 1.953 179.523 177.584 -0.024 0.000 1.175 49 A CA 1.194 53.229 52.037 -0.003 0.000 0.627 49 A CB -0.231 18.763 19.000 -0.009 0.000 0.815 49 A HN 0.094 nan 8.150 nan 0.000 0.443 50 I N -1.580 118.979 120.570 -0.018 0.000 3.035 50 I HA 0.125 4.294 4.170 -0.002 0.000 0.271 50 I C 1.794 177.906 176.117 -0.008 0.000 1.190 50 I CA 1.303 62.593 61.300 -0.016 0.000 1.472 50 I CB -1.406 36.588 38.000 -0.011 0.000 1.116 50 I HN 0.516 nan 8.210 nan 0.000 0.443 51 G N 2.721 111.519 108.800 -0.005 0.000 2.149 51 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.235 51 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.235 51 G C 0.369 175.268 174.900 -0.002 0.000 1.018 51 G CA 0.501 45.599 45.100 -0.003 0.000 0.728 51 G HN 0.613 nan 8.290 nan 0.000 0.508 52 R N -1.840 118.659 120.500 -0.002 0.000 2.734 52 R HA 0.584 4.923 4.340 -0.002 0.000 0.271 52 R C -1.051 175.247 176.300 -0.002 0.000 1.021 52 R CA -0.955 55.144 56.100 -0.001 0.000 0.893 52 R CB 0.375 30.675 30.300 -0.001 0.000 1.244 52 R HN 0.007 nan 8.270 nan 0.000 0.464 53 N N 0.657 119.356 118.700 -0.002 0.000 2.402 53 N HA 0.069 4.808 4.740 -0.002 0.000 0.252 53 N C 0.404 175.913 175.510 -0.002 0.000 1.118 53 N CA 0.248 53.296 53.050 -0.003 0.000 0.945 53 N CB 1.427 39.912 38.487 -0.003 0.000 1.147 53 N HN 0.698 nan 8.380 nan 0.000 0.495 54 T N -0.150 114.402 114.554 -0.002 0.000 3.040 54 T HA 0.082 4.431 4.350 -0.002 0.000 0.252 54 T C 0.811 175.511 174.700 -0.001 0.000 1.064 54 T CA -0.090 62.010 62.100 0.000 0.000 1.110 54 T CB -0.051 68.819 68.868 0.003 0.000 0.921 54 T HN 0.458 nan 8.240 nan 0.000 0.480 55 N N 1.120 119.817 118.700 -0.006 0.000 2.725 55 N HA -0.167 4.572 4.740 -0.002 0.000 0.249 55 N C 0.983 176.490 175.510 -0.005 0.000 1.103 55 N CA 1.450 54.495 53.050 -0.008 0.000 0.707 55 N CB -1.590 36.894 38.487 -0.004 0.000 1.043 55 N HN 1.141 nan 8.380 nan 0.000 0.553 56 G N -3.150 105.648 108.800 -0.004 0.000 2.179 56 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 56 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 56 G C -0.107 174.809 174.900 0.026 0.000 0.977 56 G CA 0.402 45.505 45.100 0.004 0.000 0.641 56 G HN 0.794 nan 8.290 nan 0.000 0.533 57 V N 2.066 121.994 119.914 0.023 0.000 2.588 57 V HA 0.756 4.875 4.120 -0.002 0.000 0.304 57 V C 0.492 176.603 176.094 0.027 0.000 1.042 57 V CA -0.448 61.871 62.300 0.031 0.000 0.877 57 V CB 1.780 33.618 31.823 0.026 0.000 0.996 57 V HN 0.691 nan 8.190 nan 0.000 0.425 58 I N 1.261 121.852 120.570 0.035 0.000 3.067 58 I HA 0.875 5.044 4.170 -0.002 0.000 0.312 58 I C 0.387 176.521 176.117 0.027 0.000 1.073 58 I CA -0.569 60.748 61.300 0.029 0.000 1.016 58 I CB 2.478 40.496 38.000 0.031 0.000 1.227 58 I HN 0.650 nan 8.210 nan 0.000 0.456 59 T N -0.891 113.676 114.554 0.022 0.000 2.847 59 T HA 0.262 4.611 4.350 -0.002 0.000 0.279 59 T C 0.826 175.540 174.700 0.023 0.000 0.984 59 T CA -0.560 61.552 62.100 0.019 0.000 0.988 59 T CB 1.609 70.485 68.868 0.014 0.000 1.040 59 T HN 0.843 nan 8.240 nan 0.000 0.528 60 K N 0.086 120.498 120.400 0.020 0.000 2.057 60 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 60 K C 1.434 178.052 176.600 0.031 0.000 1.049 60 K CA 1.814 58.114 56.287 0.023 0.000 0.931 60 K CB -0.462 32.047 32.500 0.015 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.440 61 D N 0.921 121.336 120.400 0.024 0.000 2.123 61 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 61 D C 1.774 178.094 176.300 0.033 0.000 0.992 61 D CA 1.235 55.250 54.000 0.026 0.000 0.833 61 D CB -0.085 40.724 40.800 0.015 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 E N 0.405 120.621 120.200 0.027 0.000 2.106 62 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 62 E C 2.086 178.708 176.600 0.036 0.000 0.984 62 E CA 0.921 57.335 56.400 0.023 0.000 0.806 62 E CB -0.029 29.679 29.700 0.014 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.458 63 A N 1.334 124.184 122.820 0.050 0.000 1.933 63 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 63 A C 1.887 179.551 177.584 0.134 0.000 1.175 63 A CA 1.440 53.521 52.037 0.074 0.000 0.628 63 A CB -0.341 18.696 19.000 0.061 0.000 0.814 63 A HN 0.155 nan 8.150 nan 0.000 0.444 64 E N -0.655 119.626 120.200 0.136 0.000 2.152 64 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 64 E C 2.026 178.745 176.600 0.198 0.000 0.983 64 E CA 1.164 57.692 56.400 0.213 0.000 0.818 64 E CB -0.065 29.719 29.700 0.139 0.000 0.758 64 E HN 0.667 nan 8.360 nan 0.000 0.467 65 K N 1.012 121.481 120.400 0.115 0.000 2.057 65 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 65 K C 2.070 178.728 176.600 0.098 0.000 1.050 65 K CA 0.700 57.036 56.287 0.082 0.000 0.935 65 K CB 0.048 32.571 32.500 0.038 0.000 0.715 65 K HN 0.059 nan 8.250 nan 0.000 0.439 66 L N 0.261 121.530 121.223 0.076 0.000 2.046 66 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 66 L C 2.418 179.434 176.870 0.243 0.000 1.077 66 L CA 0.992 55.847 54.840 0.025 0.000 0.747 66 L CB -0.509 41.458 42.059 -0.153 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.502 121.549 119.950 0.163 0.000 2.102 67 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 67 F C 2.467 178.466 175.800 0.332 0.000 1.105 67 F CA 1.447 59.619 58.000 0.287 0.000 1.239 67 F CB -0.552 38.610 39.000 0.270 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.490 119.346 118.700 0.260 0.000 2.104 68 N HA -0.199 4.540 4.740 -0.002 0.000 0.190 68 N C 1.850 177.446 175.510 0.144 0.000 1.024 68 N CA 1.632 54.792 53.050 0.183 0.000 0.853 68 N CB -0.547 37.998 38.487 0.097 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.289 120.169 119.800 0.133 0.000 2.124 69 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 69 Q C 1.047 177.116 176.000 0.115 0.000 0.977 69 Q CA 1.046 56.910 55.803 0.101 0.000 0.850 69 Q CB 0.005 28.790 28.738 0.077 0.000 0.901 69 Q HN 0.344 nan 8.270 nan 0.000 0.429 70 D N -0.082 120.431 120.400 0.187 0.000 2.144 70 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 70 D C 1.952 178.371 176.300 0.197 0.000 0.978 70 D CA 0.788 54.896 54.000 0.181 0.000 0.833 70 D CB -0.001 40.938 40.800 0.232 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 1.021 121.026 119.914 0.151 0.000 2.379 71 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 71 V C 2.116 178.200 176.094 -0.016 0.000 1.044 71 V CA 1.670 63.950 62.300 -0.033 0.000 1.036 71 V CB -0.391 31.098 31.823 -0.557 0.000 0.664 71 V HN 0.070 nan 8.190 nan 0.000 0.453 72 D N 0.416 120.831 120.400 0.025 0.000 2.117 72 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 72 D C 2.114 178.420 176.300 0.010 0.000 0.987 72 D CA 1.556 55.571 54.000 0.025 0.000 0.829 72 D CB -0.124 40.704 40.800 0.046 0.000 0.961 72 D HN 0.363 nan 8.370 nan 0.000 0.460 73 A N 0.379 123.212 122.820 0.022 0.000 1.933 73 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 73 A C 2.361 179.939 177.584 -0.011 0.000 1.175 73 A CA 2.143 54.182 52.037 0.003 0.000 0.628 73 A CB -1.018 17.985 19.000 0.005 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 A N -0.493 122.333 122.820 0.010 0.000 1.877 74 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 74 A C 2.239 179.801 177.584 -0.037 0.000 1.186 74 A CA 1.860 53.905 52.037 0.012 0.000 0.620 74 A CB -1.015 18.044 19.000 0.099 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.035 119.847 119.914 -0.053 0.000 2.295 75 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 75 V C 2.647 178.652 176.094 -0.149 0.000 1.049 75 V CA 2.306 64.531 62.300 -0.125 0.000 1.024 75 V CB -0.833 30.935 31.823 -0.091 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.020 120.469 120.500 -0.085 0.000 2.092 76 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 76 R C 2.475 178.730 176.300 -0.075 0.000 1.119 76 R CA 1.298 57.354 56.100 -0.074 0.000 0.970 76 R CB -0.771 29.504 30.300 -0.040 0.000 0.864 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 1.262 110.023 108.800 -0.065 0.000 2.418 77 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 77 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 77 G C 1.429 176.287 174.900 -0.070 0.000 1.158 77 G CA 0.634 45.701 45.100 -0.055 0.000 0.771 77 G HN 0.156 nan 8.290 nan 0.000 0.545 78 I N 0.445 120.950 120.570 -0.108 0.000 2.127 78 I HA -0.164 4.005 4.170 -0.002 0.000 0.241 78 I C 2.651 178.679 176.117 -0.147 0.000 1.075 78 I CA 0.920 62.136 61.300 -0.139 0.000 1.334 78 I CB -0.176 37.674 38.000 -0.249 0.000 1.040 78 I HN 0.114 nan 8.210 nan 0.000 0.405 79 L N -0.211 120.898 121.223 -0.191 0.000 2.275 79 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 79 L C 2.566 179.392 176.870 -0.073 0.000 1.119 79 L CA 0.935 55.687 54.840 -0.146 0.000 0.790 79 L CB -0.499 41.469 42.059 -0.152 0.000 0.919 79 L HN 0.216 nan 8.230 nan 0.000 0.443 80 R N -0.319 120.144 120.500 -0.062 0.000 2.223 80 R HA 0.029 4.368 4.340 -0.002 0.000 0.198 80 R C 0.840 177.125 176.300 -0.026 0.000 0.984 80 R CA -0.055 56.023 56.100 -0.037 0.000 1.018 80 R CB 0.235 30.515 30.300 -0.034 0.000 0.945 80 R HN 0.239 nan 8.270 nan 0.000 0.479 81 N N 0.520 119.203 118.700 -0.028 0.000 2.444 81 N HA 0.032 4.772 4.740 -0.002 0.000 0.271 81 N C 0.419 175.927 175.510 -0.004 0.000 1.069 81 N CA 0.196 53.237 53.050 -0.014 0.000 0.965 81 N CB 1.773 40.251 38.487 -0.014 0.000 1.092 81 N HN 0.082 nan 8.380 nan 0.000 0.476 82 A N 4.429 127.249 122.820 0.001 0.000 1.978 82 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 82 A C 1.935 179.526 177.584 0.012 0.000 1.170 82 A CA 1.503 53.544 52.037 0.006 0.000 0.636 82 A CB -0.029 18.974 19.000 0.004 0.000 0.810 82 A HN 0.690 nan 8.150 nan 0.000 0.448 83 K N -0.662 119.746 120.400 0.013 0.000 2.211 83 K HA 0.252 4.571 4.320 -0.002 0.000 0.201 83 K C 1.659 178.276 176.600 0.027 0.000 1.052 83 K CA 0.676 56.975 56.287 0.019 0.000 0.973 83 K CB -0.157 32.356 32.500 0.022 0.000 0.766 83 K HN 0.501 nan 8.250 nan 0.000 0.466 84 L N 0.064 121.302 121.223 0.025 0.000 2.202 84 L HA 0.071 4.410 4.340 -0.002 0.000 0.205 84 L C 2.293 179.201 176.870 0.064 0.000 1.083 84 L CA 0.678 55.542 54.840 0.040 0.000 0.790 84 L CB -0.313 41.761 42.059 0.025 0.000 0.942 84 L HN 0.054 nan 8.230 nan 0.000 0.452 85 K N 0.867 121.290 120.400 0.038 0.000 2.044 85 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 85 K C -0.515 176.148 176.600 0.106 0.000 1.049 85 K CA 1.723 58.043 56.287 0.055 0.000 0.927 85 K CB -0.777 31.735 32.500 0.020 0.000 0.713 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.446 178.795 177.300 0.081 0.000 1.149 86 P CA 0.989 64.130 63.100 0.067 0.000 0.817 86 P CB -0.009 31.714 31.700 0.039 0.000 0.785 87 V N -0.946 119.022 119.914 0.089 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 87 V C 2.519 178.695 176.094 0.136 0.000 1.045 87 V CA 1.674 64.027 62.300 0.089 0.000 1.024 87 V CB -1.581 30.285 31.823 0.070 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.548 121.873 120.300 0.042 0.000 2.114 88 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 88 Y C 2.434 178.362 175.900 0.047 0.000 1.165 88 Y CA 2.205 60.335 58.100 0.050 0.000 1.148 88 Y CB -0.314 38.168 38.460 0.037 0.000 0.972 88 Y HN 0.306 nan 8.280 nan 0.000 0.504 89 D N -0.790 119.743 120.400 0.221 0.000 2.182 89 D HA -0.174 4.466 4.640 -0.002 0.000 0.201 89 D C 2.379 178.704 176.300 0.042 0.000 0.986 89 D CA 1.612 55.687 54.000 0.124 0.000 0.847 89 D CB -0.451 40.419 40.800 0.118 0.000 0.942 89 D HN 0.502 nan 8.370 nan 0.000 0.467 90 S N -0.592 115.134 115.700 0.044 0.000 2.489 90 S HA 0.004 4.473 4.470 -0.002 0.000 0.228 90 S C 1.054 175.681 174.600 0.044 0.000 0.995 90 S CA -0.074 58.150 58.200 0.039 0.000 0.934 90 S CB -0.117 63.108 63.200 0.042 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.917 124.142 121.223 0.004 0.000 2.421 91 L HA 0.373 4.712 4.340 -0.002 0.000 0.263 91 L C 0.514 177.340 176.870 -0.073 0.000 1.122 91 L CA -0.935 53.907 54.840 0.004 0.000 0.804 91 L CB 0.520 42.557 42.059 -0.037 0.000 1.150 91 L HN 0.388 nan 8.230 nan 0.000 0.457 92 D N 1.055 121.418 120.400 -0.061 0.000 2.377 92 D HA 0.083 4.722 4.640 -0.002 0.000 0.245 92 D C 0.772 176.976 176.300 -0.159 0.000 1.196 92 D CA -0.137 53.804 54.000 -0.098 0.000 0.962 92 D CB 1.439 42.181 40.800 -0.097 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.944 123.686 122.820 -0.131 0.000 1.940 93 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 93 A C 2.325 179.812 177.584 -0.161 0.000 1.176 93 A CA 1.672 53.639 52.037 -0.117 0.000 0.631 93 A CB -0.847 18.134 19.000 -0.033 0.000 0.814 93 A HN 0.451 nan 8.150 nan 0.000 0.446 94 V N -0.260 119.491 119.914 -0.273 0.000 2.323 94 V HA -0.208 3.911 4.120 -0.002 0.000 0.244 94 V C 2.558 178.349 176.094 -0.505 0.000 1.041 94 V CA 2.042 64.014 62.300 -0.546 0.000 1.025 94 V CB -0.781 30.572 31.823 -0.782 0.000 0.656 94 V HN 0.517 nan 8.190 nan 0.000 0.451 95 R N -0.265 120.016 120.500 -0.365 0.000 2.148 95 R HA -0.068 4.271 4.340 -0.002 0.000 0.227 95 R C 2.505 178.728 176.300 -0.129 0.000 1.103 95 R CA 0.978 56.934 56.100 -0.240 0.000 0.983 95 R CB -0.295 29.933 30.300 -0.121 0.000 0.874 95 R HN 0.475 nan 8.270 nan 0.000 0.451 96 R N 0.461 120.847 120.500 -0.190 0.000 2.081 96 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 96 R C 2.356 178.633 176.300 -0.039 0.000 1.131 96 R CA 1.464 57.435 56.100 -0.215 0.000 0.960 96 R CB -0.370 29.643 30.300 -0.479 0.000 0.856 96 R HN 0.191 nan 8.270 nan 0.000 0.436 97 A N 1.193 123.963 122.820 -0.084 0.000 1.908 97 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 97 A C 2.365 179.891 177.584 -0.097 0.000 1.181 97 A CA 1.839 53.864 52.037 -0.019 0.000 0.627 97 A CB -0.705 18.364 19.000 0.115 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.792 121.859 122.820 -0.282 0.000 1.933 98 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 98 A C 2.137 179.576 177.584 -0.241 0.000 1.175 98 A CA 1.761 53.518 52.037 -0.467 0.000 0.628 98 A CB -0.547 17.741 19.000 -1.187 0.000 0.814 98 A HN 0.634 nan 8.150 nan 0.000 0.444 99 L N -0.191 121.041 121.223 0.015 0.000 2.072 99 L HA -0.028 4.311 4.340 -0.002 0.000 0.205 99 L C 2.212 179.152 176.870 0.116 0.000 1.079 99 L CA 1.476 56.447 54.840 0.219 0.000 0.752 99 L CB -0.380 41.871 42.059 0.320 0.000 0.906 99 L HN 0.429 nan 8.230 nan 0.000 0.436 100 I N -0.208 120.430 120.570 0.112 0.000 2.208 100 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 100 I C 2.401 178.555 176.117 0.063 0.000 1.097 100 I CA 1.490 62.839 61.300 0.082 0.000 1.363 100 I CB -0.626 37.408 38.000 0.058 0.000 1.051 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 1.350 120.061 118.700 0.019 0.000 2.061 101 N HA -0.225 4.514 4.740 -0.002 0.000 0.193 101 N C 1.952 177.522 175.510 0.100 0.000 1.030 101 N CA 1.917 54.990 53.050 0.039 0.000 0.856 101 N CB -0.140 38.357 38.487 0.017 0.000 1.023 101 N HN 0.297 nan 8.380 nan 0.000 0.424 102 M N -0.047 119.563 119.600 0.017 0.000 2.117 102 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 102 M C 2.214 178.474 176.300 -0.066 0.000 1.065 102 M CA 1.106 56.337 55.300 -0.116 0.000 1.114 102 M CB -0.144 32.276 32.600 -0.300 0.000 1.361 102 M HN -0.040 nan 8.290 nan 0.000 0.408 103 V N -0.221 119.693 119.914 -0.001 0.000 2.427 103 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 103 V C 2.088 178.230 176.094 0.080 0.000 1.051 103 V CA 1.721 64.029 62.300 0.015 0.000 1.048 103 V CB -0.807 31.027 31.823 0.018 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.693 120.635 119.950 -0.012 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.555 178.379 175.800 0.041 0.000 1.097 104 F CA 2.376 60.389 58.000 0.023 0.000 1.264 104 F CB -0.181 38.849 39.000 0.050 0.000 1.001 104 F HN 0.119 nan 8.300 nan 0.000 0.479 105 Q N -0.398 119.594 119.800 0.320 0.000 2.049 105 Q HA -0.138 4.201 4.340 -0.002 0.000 0.198 105 Q C 1.959 178.017 176.000 0.097 0.000 0.971 105 Q CA 1.691 57.638 55.803 0.241 0.000 0.833 105 Q CB -0.015 28.888 28.738 0.276 0.000 0.896 105 Q HN 0.469 nan 8.270 nan 0.000 0.434 106 M N -0.911 118.705 119.600 0.027 0.000 2.414 106 M HA 0.242 4.721 4.480 -0.002 0.000 0.251 106 M C 0.365 176.662 176.300 -0.005 0.000 1.116 106 M CA 0.496 55.801 55.300 0.008 0.000 1.056 106 M CB 1.592 34.159 32.600 -0.054 0.000 1.388 106 M HN 0.281 nan 8.290 nan 0.000 0.487 107 G N 1.406 110.192 108.800 -0.024 0.000 2.692 107 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 107 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 107 G C 0.053 174.941 174.900 -0.020 0.000 1.243 107 G CA -0.093 44.988 45.100 -0.031 0.000 0.782 107 G HN 0.439 nan 8.290 nan 0.000 0.625 108 E N -0.229 119.958 120.200 -0.021 0.000 2.049 108 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 108 E C 2.391 178.992 176.600 0.002 0.000 1.007 108 E CA 2.258 58.650 56.400 -0.014 0.000 0.809 108 E CB -0.247 29.441 29.700 -0.020 0.000 0.749 108 E HN 0.606 nan 8.360 nan 0.000 0.450 109 T N -0.089 114.468 114.554 0.004 0.000 2.746 109 T HA -0.100 4.250 4.350 -0.002 0.000 0.267 109 T C 1.615 176.341 174.700 0.044 0.000 1.039 109 T CA 1.209 63.320 62.100 0.018 0.000 1.142 109 T CB -0.577 68.295 68.868 0.008 0.000 0.866 109 T HN 0.448 nan 8.240 nan 0.000 0.444 110 G N 1.082 109.912 108.800 0.051 0.000 2.433 110 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 110 G C 1.691 176.703 174.900 0.186 0.000 1.186 110 G CA 1.006 46.170 45.100 0.106 0.000 0.779 110 G HN 0.444 nan 8.290 nan 0.000 0.543 111 V N 1.717 121.677 119.914 0.076 0.000 2.407 111 V HA -0.115 4.004 4.120 -0.002 0.000 0.248 111 V C 3.282 179.454 176.094 0.130 0.000 1.055 111 V CA 1.808 64.118 62.300 0.017 0.000 1.049 111 V CB -0.919 30.821 31.823 -0.138 0.000 0.662 111 V HN 0.466 nan 8.190 nan 0.000 0.455 112 A N 0.717 123.590 122.820 0.089 0.000 2.125 112 A HA -0.043 4.277 4.320 -0.002 0.000 0.219 112 A C 2.288 179.937 177.584 0.109 0.000 1.156 112 A CA 1.550 53.634 52.037 0.078 0.000 0.671 112 A CB -0.885 18.140 19.000 0.042 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.722 107.171 108.800 0.155 0.000 2.534 113 G HA2 0.040 3.999 3.960 -0.002 0.000 0.217 113 G HA3 0.040 3.999 3.960 -0.002 0.000 0.217 113 G C 0.493 175.434 174.900 0.068 0.000 1.128 113 G CA 0.104 45.257 45.100 0.089 0.000 0.784 113 G HN 0.405 nan 8.290 nan 0.000 0.542 114 F N 2.814 122.752 119.950 -0.021 0.000 2.859 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.315 114 F C 2.364 178.150 175.800 -0.023 0.000 1.207 114 F CA 0.030 58.019 58.000 -0.019 0.000 1.370 114 F CB -0.674 38.304 39.000 -0.037 0.000 1.314 114 F HN 0.084 nan 8.300 nan 0.000 0.555 115 T N -2.299 112.311 114.554 0.092 0.000 2.592 115 T HA -0.347 4.002 4.350 -0.002 0.000 0.267 115 T C 2.026 176.747 174.700 0.035 0.000 1.060 115 T CA 1.957 64.086 62.100 0.048 0.000 1.167 115 T CB -0.322 68.555 68.868 0.015 0.000 0.863 115 T HN 0.306 nan 8.240 nan 0.000 0.431 116 N N 1.694 120.410 118.700 0.026 0.000 2.043 116 N HA -0.069 4.670 4.740 -0.002 0.000 0.193 116 N C 2.351 177.872 175.510 0.019 0.000 1.037 116 N CA 1.704 54.762 53.050 0.013 0.000 0.851 116 N CB -0.782 37.707 38.487 0.003 0.000 1.027 116 N HN 0.497 nan 8.380 nan 0.000 0.422 117 S N 1.404 117.141 115.700 0.061 0.000 2.368 117 S HA 0.040 4.509 4.470 -0.002 0.000 0.225 117 S C 2.215 176.802 174.600 -0.023 0.000 1.030 117 S CA 0.529 58.757 58.200 0.047 0.000 0.999 117 S CB -0.263 63.021 63.200 0.140 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.022 122.247 121.223 0.003 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 118 L C 2.775 179.619 176.870 -0.043 0.000 1.076 118 L CA 1.346 56.167 54.840 -0.032 0.000 0.749 118 L CB -0.458 41.606 42.059 0.009 0.000 0.893 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.161 120.642 120.500 -0.031 0.000 2.081 119 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 119 R C 2.360 178.611 176.300 -0.081 0.000 1.131 119 R CA 1.503 57.576 56.100 -0.045 0.000 0.960 119 R CB -0.137 30.143 30.300 -0.033 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 M N 0.347 119.896 119.600 -0.085 0.000 2.117 120 M HA -0.192 4.288 4.480 -0.002 0.000 0.262 120 M C 2.205 178.388 176.300 -0.195 0.000 1.065 120 M CA 1.592 56.816 55.300 -0.127 0.000 1.114 120 M CB -0.173 32.374 32.600 -0.089 0.000 1.361 120 M HN 0.192 nan 8.290 nan 0.000 0.408 121 L N -0.491 120.642 121.223 -0.151 0.000 2.046 121 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 121 L C 2.636 179.419 176.870 -0.144 0.000 1.077 121 L CA 1.447 56.211 54.840 -0.126 0.000 0.747 121 L CB -0.708 41.273 42.059 -0.130 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 Q N 0.057 119.797 119.800 -0.100 0.000 2.170 122 Q HA -0.241 4.098 4.340 -0.002 0.000 0.203 122 Q C 1.959 177.875 176.000 -0.141 0.000 0.976 122 Q CA 1.424 57.183 55.803 -0.073 0.000 0.858 122 Q CB 0.086 28.800 28.738 -0.041 0.000 0.907 122 Q HN 0.542 nan 8.270 nan 0.000 0.433 123 Q N -0.085 119.595 119.800 -0.200 0.000 2.444 123 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 123 Q C -0.461 175.299 176.000 -0.401 0.000 0.948 123 Q CA 0.253 55.917 55.803 -0.231 0.000 0.946 123 Q CB 0.406 29.032 28.738 -0.186 0.000 1.027 123 Q HN 0.226 nan 8.270 nan 0.000 0.513 124 K N 0.303 120.286 120.400 -0.695 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.269 124 K C -0.618 175.161 176.600 -1.368 0.000 1.098 124 K CA 0.542 55.966 56.287 -1.439 0.000 0.785 124 K CB -1.399 30.609 32.500 -0.821 0.000 1.242 124 K HN 0.269 nan 8.250 nan 0.000 0.491 125 R N 0.361 120.344 120.500 -0.863 0.000 3.570 125 R HA 0.102 4.441 4.340 -0.002 0.000 0.233 125 R C 0.767 176.888 176.300 -0.299 0.000 1.492 125 R CA -0.332 55.480 56.100 -0.479 0.000 1.504 125 R CB -0.172 29.968 30.300 -0.268 0.000 1.314 125 R HN 0.281 nan 8.270 nan 0.000 0.687 126 W N 0.747 122.040 121.300 -0.012 0.000 2.317 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 126 W C 1.430 177.956 176.519 0.012 0.000 1.227 126 W CA 0.481 57.828 57.345 0.003 0.000 1.269 126 W CB -0.093 29.380 29.460 0.022 0.000 1.155 126 W HN 0.350 nan 8.180 nan 0.000 0.484 127 D N 0.257 120.779 120.400 0.204 0.000 2.117 127 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 127 D C 1.823 178.167 176.300 0.073 0.000 0.982 127 D CA 1.553 55.628 54.000 0.125 0.000 0.828 127 D CB -0.555 40.298 40.800 0.088 0.000 0.967 127 D HN 0.369 nan 8.370 nan 0.000 0.464 128 E N 0.913 121.132 120.200 0.032 0.000 2.077 128 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 128 E C 2.144 178.758 176.600 0.022 0.000 0.989 128 E CA 0.981 57.386 56.400 0.009 0.000 0.800 128 E CB -0.065 29.619 29.700 -0.027 0.000 0.746 128 E HN 0.179 nan 8.360 nan 0.000 0.452 129 A N 1.773 124.611 122.820 0.031 0.000 1.883 129 A HA -0.158 4.162 4.320 -0.002 0.000 0.217 129 A C 2.459 180.096 177.584 0.088 0.000 1.186 129 A CA 1.805 53.865 52.037 0.038 0.000 0.624 129 A CB -0.794 18.220 19.000 0.022 0.000 0.822 129 A HN 0.297 nan 8.150 nan 0.000 0.444 130 A N -0.697 122.198 122.820 0.126 0.000 1.908 130 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 130 A C 2.251 179.877 177.584 0.070 0.000 1.181 130 A CA 1.947 54.069 52.037 0.141 0.000 0.627 130 A CB -0.938 18.149 19.000 0.146 0.000 0.818 130 A HN 0.416 nan 8.150 nan 0.000 0.445 131 V N 0.704 120.641 119.914 0.038 0.000 2.358 131 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 131 V C 2.424 178.513 176.094 -0.008 0.000 1.047 131 V CA 2.052 64.347 62.300 -0.007 0.000 1.035 131 V CB -0.863 30.959 31.823 -0.002 0.000 0.658 131 V HN 0.710 nan 8.190 nan 0.000 0.452 132 N N 0.053 118.771 118.700 0.029 0.000 2.142 132 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 132 N C 1.919 177.494 175.510 0.107 0.000 1.023 132 N CA 1.230 54.309 53.050 0.047 0.000 0.852 132 N CB -0.025 38.494 38.487 0.053 0.000 0.998 132 N HN 0.388 nan 8.380 nan 0.000 0.424 133 L N 0.921 122.251 121.223 0.179 0.000 2.079 133 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 133 L C 2.384 179.419 176.870 0.276 0.000 1.081 133 L CA 1.155 56.213 54.840 0.364 0.000 0.752 133 L CB -0.379 41.952 42.059 0.453 0.000 0.896 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 A N -0.414 122.372 122.820 -0.056 0.000 2.216 134 A HA -0.136 4.183 4.320 -0.002 0.000 0.214 134 A C 2.045 179.440 177.584 -0.316 0.000 1.160 134 A CA 1.028 52.720 52.037 -0.574 0.000 0.725 134 A CB -0.316 18.131 19.000 -0.921 0.000 0.784 134 A HN 0.362 nan 8.150 nan 0.000 0.472 135 K N 0.830 121.201 120.400 -0.048 0.000 2.426 135 K HA 0.047 4.366 4.320 -0.002 0.000 0.193 135 K C 0.671 177.329 176.600 0.097 0.000 1.028 135 K CA 0.470 56.760 56.287 0.006 0.000 1.047 135 K CB 0.167 32.671 32.500 0.007 0.000 0.821 135 K HN 0.580 nan 8.250 nan 0.000 0.513 136 S N 0.423 116.246 115.700 0.205 0.000 2.614 136 S HA 0.136 4.605 4.470 -0.002 0.000 0.265 136 S C 1.056 175.823 174.600 0.278 0.000 1.303 136 S CA -0.799 57.551 58.200 0.251 0.000 1.000 136 S CB 1.815 65.316 63.200 0.500 0.000 0.935 136 S HN 0.225 nan 8.310 nan 0.000 0.551 137 R N -0.171 120.465 120.500 0.226 0.000 2.096 137 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 137 R C 2.055 178.534 176.300 0.298 0.000 1.127 137 R CA 1.710 57.936 56.100 0.210 0.000 0.968 137 R CB -0.544 29.851 30.300 0.159 0.000 0.861 137 R HN 0.865 nan 8.270 nan 0.000 0.440 138 W N 0.707 122.143 121.300 0.227 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.862 178.503 176.519 0.202 0.000 1.241 138 W CA 2.034 59.524 57.345 0.241 0.000 1.264 138 W CB -0.985 28.691 29.460 0.360 0.000 1.154 138 W HN 0.206 nan 8.180 nan 0.000 0.483 139 Y N 1.588 121.859 120.300 -0.048 0.000 2.145 139 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 139 Y C 2.246 178.048 175.900 -0.163 0.000 1.145 139 Y CA 2.797 60.711 58.100 -0.309 0.000 1.148 139 Y CB -0.993 37.412 38.460 -0.092 0.000 0.981 139 Y HN 0.023 nan 8.280 nan 0.000 0.507 140 N N -0.554 118.215 118.700 0.115 0.000 2.166 140 N HA -0.182 4.558 4.740 -0.002 0.000 0.186 140 N C 1.671 177.145 175.510 -0.061 0.000 1.019 140 N CA 1.397 54.470 53.050 0.040 0.000 0.856 140 N CB -0.103 38.454 38.487 0.118 0.000 0.993 140 N HN 0.357 nan 8.380 nan 0.000 0.426 141 Q N -0.485 119.292 119.800 -0.037 0.000 2.137 141 Q HA 0.042 4.381 4.340 -0.002 0.000 0.198 141 Q C 0.558 176.497 176.000 -0.102 0.000 0.960 141 Q CA 1.154 56.935 55.803 -0.037 0.000 0.847 141 Q CB -0.131 28.627 28.738 0.034 0.000 0.915 141 Q HN 0.464 nan 8.270 nan 0.000 0.448 142 T N -1.973 112.463 114.554 -0.196 0.000 3.585 142 T HA 0.278 4.627 4.350 -0.002 0.000 0.252 142 T C -2.239 172.201 174.700 -0.433 0.000 1.382 142 T CA -1.477 60.480 62.100 -0.238 0.000 1.584 142 T CB 1.196 69.984 68.868 -0.134 0.000 0.892 142 T HN -0.073 nan 8.240 nan 0.000 0.671 143 P HA -0.094 nan 4.420 nan 0.000 0.217 143 P C 1.184 178.178 177.300 -0.511 0.000 1.150 143 P CA 1.075 63.731 63.100 -0.739 0.000 0.832 143 P CB 0.222 31.540 31.700 -0.636 0.000 0.787 144 N N -0.107 118.408 118.700 -0.308 0.000 2.120 144 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 144 N C 2.029 177.415 175.510 -0.207 0.000 1.024 144 N CA 0.999 53.918 53.050 -0.218 0.000 0.852 144 N CB -0.788 37.607 38.487 -0.152 0.000 1.003 144 N HN 0.214 nan 8.380 nan 0.000 0.424 145 R N 0.799 121.184 120.500 -0.191 0.000 2.066 145 R HA 0.036 4.375 4.340 -0.002 0.000 0.232 145 R C 1.971 178.186 176.300 -0.142 0.000 1.131 145 R CA 1.324 57.359 56.100 -0.108 0.000 0.955 145 R CB -0.264 30.032 30.300 -0.007 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.533 124.101 122.820 -0.421 0.000 1.908 146 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 146 A C 2.044 179.488 177.584 -0.233 0.000 1.181 146 A CA 1.721 53.340 52.037 -0.698 0.000 0.627 146 A CB -0.400 17.755 19.000 -1.407 0.000 0.818 146 A HN 0.388 nan 8.150 nan 0.000 0.445 147 K N -0.669 119.617 120.400 -0.190 0.000 2.063 147 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 147 K C 2.332 178.927 176.600 -0.010 0.000 1.048 147 K CA 1.532 57.814 56.287 -0.009 0.000 0.928 147 K CB -0.206 32.267 32.500 -0.044 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.401 120.849 120.500 -0.086 0.000 2.083 148 R HA -0.121 4.218 4.340 -0.002 0.000 0.237 148 R C 2.334 178.668 176.300 0.057 0.000 1.137 148 R CA 1.449 57.469 56.100 -0.133 0.000 0.951 148 R CB -0.565 29.480 30.300 -0.425 0.000 0.851 148 R HN 0.027 nan 8.270 nan 0.000 0.434 149 V N 1.521 121.524 119.914 0.148 0.000 2.295 149 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 149 V C 2.309 178.474 176.094 0.117 0.000 1.049 149 V CA 1.740 64.140 62.300 0.167 0.000 1.024 149 V CB -0.413 31.625 31.823 0.358 0.000 0.648 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N 0.056 120.787 120.570 0.268 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 150 I C 2.541 178.787 176.117 0.215 0.000 1.100 150 I CA 1.872 63.378 61.300 0.343 0.000 1.374 150 I CB -0.720 37.470 38.000 0.316 0.000 1.057 150 I HN 0.317 nan 8.210 nan 0.000 0.413 151 T N 0.047 114.670 114.554 0.115 0.000 2.759 151 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 151 T C 1.876 176.578 174.700 0.004 0.000 1.042 151 T CA 1.999 64.134 62.100 0.058 0.000 1.140 151 T CB -0.376 68.508 68.868 0.026 0.000 0.864 151 T HN 0.394 nan 8.240 nan 0.000 0.455 152 T N 1.608 116.142 114.554 -0.034 0.000 2.777 152 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 152 T C 1.548 176.109 174.700 -0.232 0.000 1.040 152 T CA 0.896 62.887 62.100 -0.181 0.000 1.141 152 T CB -0.425 68.300 68.868 -0.238 0.000 0.868 152 T HN 0.253 nan 8.240 nan 0.000 0.444 153 F N 1.341 121.229 119.950 -0.104 0.000 2.146 153 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 153 F C 2.567 178.231 175.800 -0.228 0.000 1.096 153 F CA 0.504 58.414 58.000 -0.150 0.000 1.275 153 F CB -0.487 38.536 39.000 0.039 0.000 1.008 153 F HN -0.022 nan 8.300 nan 0.000 0.480 154 R N -0.190 120.378 120.500 0.114 0.000 2.073 154 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 154 R C 2.226 178.448 176.300 -0.130 0.000 1.134 154 R CA 2.150 58.291 56.100 0.068 0.000 0.952 154 R CB -0.400 29.965 30.300 0.108 0.000 0.850 154 R HN 0.428 nan 8.270 nan 0.000 0.433 155 T N -4.612 109.844 114.554 -0.163 0.000 3.040 155 T HA 0.171 4.521 4.350 -0.002 0.000 0.252 155 T C 1.327 175.843 174.700 -0.306 0.000 1.064 155 T CA 0.639 62.623 62.100 -0.193 0.000 1.110 155 T CB 0.596 69.399 68.868 -0.109 0.000 0.921 155 T HN 0.392 nan 8.240 nan 0.000 0.480 156 G N 1.729 110.295 108.800 -0.390 0.000 2.143 156 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.248 156 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.248 156 G C 0.238 174.902 174.900 -0.392 0.000 0.991 156 G CA 0.753 45.591 45.100 -0.436 0.000 0.689 156 G HN 1.244 nan 8.290 nan 0.000 0.522 157 T N -4.506 109.846 114.554 -0.337 0.000 2.910 157 T HA 0.595 4.944 4.350 -0.002 0.000 0.287 157 T C 0.335 174.862 174.700 -0.288 0.000 1.050 157 T CA -0.536 61.397 62.100 -0.279 0.000 1.011 157 T CB 1.441 70.253 68.868 -0.095 0.000 1.195 157 T HN 0.297 nan 8.240 nan 0.000 0.540 158 W N 0.154 121.453 121.300 -0.002 0.000 3.325 158 W HA 0.264 4.923 4.660 -0.001 0.000 0.370 158 W C 0.799 177.376 176.519 0.098 0.000 1.169 158 W CA -0.581 56.794 57.345 0.051 0.000 1.874 158 W CB 0.119 29.589 29.460 0.016 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.805 121.333 120.400 0.214 0.000 2.190 159 D HA -0.199 4.440 4.640 -0.002 0.000 0.200 159 D C 2.200 178.571 176.300 0.118 0.000 0.992 159 D CA 1.559 55.645 54.000 0.142 0.000 0.854 159 D CB -0.390 40.450 40.800 0.066 0.000 0.936 159 D HN 0.190 nan 8.370 nan 0.000 0.462 160 A N -0.769 122.118 122.820 0.113 0.000 2.168 160 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 160 A C 1.114 178.595 177.584 -0.171 0.000 1.152 160 A CA 0.651 52.660 52.037 -0.046 0.000 0.716 160 A CB -0.434 18.496 19.000 -0.117 0.000 0.794 160 A HN 0.266 nan 8.150 nan 0.000 0.465 161 Y N -0.367 119.995 120.300 0.102 0.000 2.481 161 Y HA 0.254 4.803 4.550 -0.002 0.000 0.247 161 Y C 1.046 176.970 175.900 0.040 0.000 1.151 161 Y CA -0.208 57.938 58.100 0.077 0.000 1.238 161 Y CB 0.385 38.915 38.460 0.116 0.000 1.179 161 Y HN 0.082 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543