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 1cv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVMQMGETG 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 0.000 175.743 176.300 -0.928 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.836 0.000 0.988 1 M CB 0.000 31.807 32.600 -1.322 0.000 1.302 2 N N 2.016 120.251 118.700 -0.775 0.000 3.106 2 N HA 0.450 5.189 4.740 -0.002 0.000 0.253 2 N C -0.163 175.195 175.510 -0.254 0.000 1.506 2 N CA -0.657 52.164 53.050 -0.381 0.000 0.876 2 N CB 0.256 38.710 38.487 -0.055 0.000 1.452 2 N HN 0.623 nan 8.380 nan 0.000 0.542 3 I N -0.303 120.236 120.570 -0.050 0.000 2.248 3 I HA -0.039 4.130 4.170 -0.002 0.000 0.248 3 I C 1.194 177.203 176.117 -0.180 0.000 1.107 3 I CA 1.463 62.687 61.300 -0.127 0.000 1.373 3 I CB -0.515 37.360 38.000 -0.208 0.000 1.055 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.867 120.791 119.950 -0.043 0.000 2.084 4 F HA -0.171 4.356 4.527 -0.001 0.000 0.296 4 F C 2.525 178.435 175.800 0.184 0.000 1.111 4 F CA 1.883 59.920 58.000 0.062 0.000 1.224 4 F CB -0.697 38.289 39.000 -0.025 0.000 0.991 4 F HN 0.087 nan 8.300 nan 0.000 0.471 5 E N -0.146 120.167 120.200 0.189 0.000 2.110 5 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 5 E C 2.190 178.771 176.600 -0.031 0.000 0.988 5 E CA 1.297 57.722 56.400 0.043 0.000 0.804 5 E CB -0.261 29.375 29.700 -0.108 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.645 120.156 119.600 -0.148 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 6 M C 2.088 178.365 176.300 -0.037 0.000 1.069 6 M CA 1.544 56.685 55.300 -0.266 0.000 1.117 6 M CB -0.002 32.395 32.600 -0.337 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.137 121.123 121.223 0.062 0.000 2.201 7 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 7 L C 2.559 179.483 176.870 0.089 0.000 1.105 7 L CA 0.855 55.782 54.840 0.145 0.000 0.775 7 L CB -0.547 41.680 42.059 0.280 0.000 0.913 7 L HN 0.351 nan 8.230 nan 0.000 0.440 8 R N 0.753 121.310 120.500 0.095 0.000 2.152 8 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 8 R C 1.954 178.252 176.300 -0.003 0.000 1.117 8 R CA 1.509 57.585 56.100 -0.039 0.000 0.981 8 R CB -0.347 29.963 30.300 0.017 0.000 0.870 8 R HN 0.295 nan 8.270 nan 0.000 0.451 9 I N 0.129 120.738 120.570 0.065 0.000 2.406 9 I HA -0.152 4.017 4.170 -0.002 0.000 0.249 9 I C 1.246 177.427 176.117 0.107 0.000 1.122 9 I CA 1.080 62.438 61.300 0.096 0.000 1.431 9 I CB -0.146 37.967 38.000 0.189 0.000 1.087 9 I HN 0.153 nan 8.210 nan 0.000 0.424 10 D N 0.478 120.968 120.400 0.150 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.002 0.000 0.203 10 D C 2.007 178.355 176.300 0.081 0.000 0.969 10 D CA 1.048 55.135 54.000 0.144 0.000 0.842 10 D CB 0.070 40.994 40.800 0.208 0.000 0.957 10 D HN 0.297 nan 8.370 nan 0.000 0.484 11 E N -0.199 120.028 120.200 0.044 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.199 11 E C 1.359 177.943 176.600 -0.026 0.000 0.978 11 E CA 0.478 56.894 56.400 0.026 0.000 0.912 11 E CB 0.874 30.580 29.700 0.010 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.691 110.457 108.800 -0.057 0.000 2.698 12 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.233 12 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.233 12 G C -0.888 173.942 174.900 -0.116 0.000 1.352 12 G CA -0.076 44.973 45.100 -0.085 0.000 0.879 12 G HN 0.197 nan 8.290 nan 0.000 0.567 13 L N -0.218 120.935 121.223 -0.117 0.000 2.470 13 L HA 0.873 5.212 4.340 -0.002 0.000 0.268 13 L C -0.227 176.586 176.870 -0.095 0.000 0.964 13 L CA -0.695 54.087 54.840 -0.098 0.000 0.839 13 L CB 1.803 43.813 42.059 -0.082 0.000 1.276 13 L HN 0.839 nan 8.230 nan 0.000 0.403 14 R N 5.357 125.826 120.500 -0.052 0.000 2.575 14 R HA 0.505 4.844 4.340 -0.002 0.000 0.293 14 R C -0.097 176.255 176.300 0.087 0.000 0.983 14 R CA -0.723 55.353 56.100 -0.040 0.000 0.887 14 R CB 1.980 32.140 30.300 -0.234 0.000 1.184 14 R HN 0.739 nan 8.270 nan 0.000 0.445 15 L N 1.282 122.541 121.223 0.060 0.000 2.592 15 L HA 0.176 4.515 4.340 -0.002 0.000 0.227 15 L C 0.492 177.418 176.870 0.092 0.000 1.127 15 L CA 0.320 55.203 54.840 0.071 0.000 0.884 15 L CB -0.197 41.883 42.059 0.037 0.000 1.065 15 L HN 0.361 nan 8.230 nan 0.000 0.457 16 K N 0.626 121.104 120.400 0.129 0.000 2.340 16 K HA 0.464 4.783 4.320 -0.002 0.000 0.244 16 K C -0.345 176.388 176.600 0.222 0.000 0.973 16 K CA -0.606 55.758 56.287 0.129 0.000 0.828 16 K CB 1.402 33.957 32.500 0.092 0.000 1.226 16 K HN -0.129 nan 8.250 nan 0.000 0.437 17 I N 4.099 124.759 120.570 0.150 0.000 2.815 17 I HA 0.051 4.220 4.170 -0.002 0.000 0.291 17 I C -0.151 176.121 176.117 0.260 0.000 1.209 17 I CA 0.380 61.764 61.300 0.139 0.000 1.431 17 I CB -0.109 37.911 38.000 0.033 0.000 1.351 17 I HN 0.738 nan 8.210 nan 0.000 0.585 18 Y N 3.731 124.136 120.300 0.174 0.000 2.728 18 Y HA 0.591 5.141 4.550 -0.002 0.000 0.330 18 Y C -1.278 174.728 175.900 0.177 0.000 1.234 18 Y CA -1.515 56.679 58.100 0.157 0.000 1.070 18 Y CB 0.981 39.492 38.460 0.085 0.000 1.300 18 Y HN 0.243 nan 8.280 nan 0.000 0.467 19 K N 2.223 122.744 120.400 0.202 0.000 2.206 19 K HA 0.217 4.536 4.320 -0.002 0.000 0.264 19 K C -0.959 175.704 176.600 0.104 0.000 0.967 19 K CA -0.783 55.501 56.287 -0.005 0.000 0.844 19 K CB 1.301 33.758 32.500 -0.072 0.000 1.099 19 K HN 0.857 nan 8.250 nan 0.000 0.441 20 D N 0.900 121.295 120.400 -0.007 0.000 2.325 20 D HA -0.087 4.552 4.640 -0.002 0.000 0.262 20 D C 1.232 177.541 176.300 0.014 0.000 1.263 20 D CA -0.018 54.041 54.000 0.097 0.000 1.020 20 D CB -0.089 40.765 40.800 0.091 0.000 1.117 20 D HN 0.554 nan 8.370 nan 0.000 0.545 21 T N -2.939 111.628 114.554 0.022 0.000 2.881 21 T HA -0.141 4.208 4.350 -0.002 0.000 0.270 21 T C 1.064 175.703 174.700 -0.101 0.000 1.068 21 T CA 0.968 63.055 62.100 -0.021 0.000 1.131 21 T CB -0.277 68.596 68.868 0.009 0.000 0.871 21 T HN 0.416 nan 8.240 nan 0.000 0.479 22 E N 0.901 120.984 120.200 -0.194 0.000 2.479 22 E HA 0.255 4.604 4.350 -0.002 0.000 0.193 22 E C 1.574 177.796 176.600 -0.630 0.000 1.049 22 E CA 0.515 56.679 56.400 -0.393 0.000 0.870 22 E CB 0.122 29.510 29.700 -0.520 0.000 0.944 22 E HN 0.752 nan 8.360 nan 0.000 0.492 23 G N 1.189 109.721 108.800 -0.446 0.000 2.141 23 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.242 23 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.242 23 G C -0.083 174.546 174.900 -0.451 0.000 0.982 23 G CA 0.005 44.870 45.100 -0.392 0.000 0.662 23 G HN 0.294 nan 8.290 nan 0.000 0.527 24 Y N -0.780 119.403 120.300 -0.194 0.000 2.335 24 Y HA 0.579 5.128 4.550 -0.002 0.000 0.323 24 Y C 0.997 176.720 175.900 -0.295 0.000 1.224 24 Y CA -1.366 56.580 58.100 -0.256 0.000 1.241 24 Y CB 0.784 39.169 38.460 -0.125 0.000 1.235 24 Y HN 0.145 nan 8.280 nan 0.000 0.492 25 Y N 1.573 121.930 120.300 0.095 0.000 2.544 25 Y HA 0.138 4.687 4.550 -0.002 0.000 0.330 25 Y C 0.494 176.300 175.900 -0.157 0.000 1.136 25 Y CA 0.362 58.427 58.100 -0.058 0.000 1.417 25 Y CB 0.471 38.917 38.460 -0.023 0.000 1.229 25 Y HN 0.574 nan 8.280 nan 0.000 0.532 26 T N 4.315 118.741 114.554 -0.214 0.000 2.804 26 T HA 0.690 5.039 4.350 -0.002 0.000 0.290 26 T C -1.445 172.969 174.700 -0.477 0.000 1.099 26 T CA -0.721 61.154 62.100 -0.376 0.000 1.011 26 T CB 2.130 70.605 68.868 -0.655 0.000 1.291 26 T HN 0.478 nan 8.240 nan 0.000 0.523 27 I N -0.771 119.702 120.570 -0.161 0.000 3.066 27 I HA 0.564 4.733 4.170 -0.002 0.000 0.307 27 I C 0.482 176.778 176.117 0.299 0.000 1.366 27 I CA 0.599 61.980 61.300 0.135 0.000 0.972 27 I CB 1.582 39.657 38.000 0.124 0.000 1.307 27 I HN 0.935 nan 8.210 nan 0.000 0.470 28 G N 4.468 113.451 108.800 0.306 0.000 2.556 28 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.283 28 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.283 28 G C -0.014 174.972 174.900 0.144 0.000 1.177 28 G CA 0.407 45.612 45.100 0.175 0.000 0.978 28 G HN 0.792 nan 8.290 nan 0.000 0.554 29 I N 2.772 123.374 120.570 0.052 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.002 0.000 0.285 29 I C 1.423 177.558 176.117 0.031 0.000 1.128 29 I CA 1.025 62.262 61.300 -0.106 0.000 1.261 29 I CB 0.236 37.883 38.000 -0.587 0.000 1.529 29 I HN 1.784 nan 8.210 nan 0.000 0.557 30 G N 2.498 111.402 108.800 0.172 0.000 2.160 30 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.251 30 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.251 30 G C 0.274 175.266 174.900 0.154 0.000 1.008 30 G CA -0.030 45.179 45.100 0.182 0.000 0.724 30 G HN 0.695 nan 8.290 nan 0.000 0.514 31 H N -0.170 118.963 119.070 0.104 0.000 3.089 31 H HA 0.478 5.033 4.556 -0.002 0.000 0.262 31 H C 0.799 176.147 175.328 0.033 0.000 1.160 31 H CA -0.525 55.572 56.048 0.081 0.000 1.482 31 H CB 0.213 30.027 29.762 0.087 0.000 1.511 31 H HN 0.417 nan 8.280 nan 0.000 0.483 32 L N 5.463 126.437 121.223 -0.416 0.000 2.455 32 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 32 L C -0.121 176.597 176.870 -0.252 0.000 1.174 32 L CA 0.440 55.130 54.840 -0.250 0.000 0.869 32 L CB 0.353 42.310 42.059 -0.169 0.000 1.130 32 L HN 0.836 nan 8.230 nan 0.000 0.474 33 L N 3.090 124.271 121.223 -0.070 0.000 2.269 33 L HA 0.275 4.614 4.340 -0.002 0.000 0.200 33 L C 0.774 177.638 176.870 -0.010 0.000 1.069 33 L CA 0.697 55.539 54.840 0.005 0.000 0.804 33 L CB 0.026 42.129 42.059 0.072 0.000 0.987 33 L HN 0.799 nan 8.230 nan 0.000 0.468 34 T N -1.912 112.643 114.554 0.001 0.000 2.886 34 T HA 0.207 4.556 4.350 -0.002 0.000 0.330 34 T C -0.317 174.324 174.700 -0.098 0.000 1.488 34 T CA -0.626 61.457 62.100 -0.029 0.000 1.054 34 T CB 1.577 70.470 68.868 0.042 0.000 1.348 34 T HN -0.030 nan 8.240 nan 0.000 0.489 35 K N 1.094 121.350 120.400 -0.241 0.000 2.400 35 K HA 0.204 4.523 4.320 -0.002 0.000 0.194 35 K C 1.009 177.562 176.600 -0.080 0.000 1.033 35 K CA -0.004 56.003 56.287 -0.468 0.000 1.021 35 K CB 0.239 32.312 32.500 -0.712 0.000 0.808 35 K HN 0.471 nan 8.250 nan 0.000 0.505 36 S N 1.821 117.525 115.700 0.006 0.000 2.563 36 S HA 0.046 4.515 4.470 -0.002 0.000 0.284 36 S C -1.749 172.956 174.600 0.176 0.000 1.331 36 S CA -1.277 56.971 58.200 0.081 0.000 1.047 36 S CB 0.590 63.835 63.200 0.075 0.000 0.859 36 S HN -0.013 nan 8.310 nan 0.000 0.514 37 P HA 0.088 nan 4.420 nan 0.000 0.245 37 P C -0.027 177.441 177.300 0.279 0.000 1.212 37 P CA 0.215 63.418 63.100 0.170 0.000 0.774 37 P CB -0.040 31.720 31.700 0.101 0.000 0.999 38 S N 0.449 116.288 115.700 0.233 0.000 2.452 38 S HA 0.213 4.682 4.470 -0.002 0.000 0.284 38 S C 1.021 175.652 174.600 0.051 0.000 1.171 38 S CA -0.709 57.581 58.200 0.151 0.000 1.064 38 S CB 0.193 63.434 63.200 0.068 0.000 0.967 38 S HN -0.158 nan 8.310 nan 0.000 0.484 39 L N 6.106 127.287 121.223 -0.070 0.000 2.131 39 L HA -0.028 4.311 4.340 -0.002 0.000 0.210 39 L C 1.803 178.522 176.870 -0.252 0.000 1.092 39 L CA 1.859 56.461 54.840 -0.396 0.000 0.759 39 L CB -0.887 41.023 42.059 -0.248 0.000 0.903 39 L HN 0.682 nan 8.230 nan 0.000 0.435 40 N N 0.174 118.804 118.700 -0.116 0.000 2.135 40 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 40 N C 1.867 177.335 175.510 -0.070 0.000 1.027 40 N CA 1.528 54.532 53.050 -0.077 0.000 0.849 40 N CB -0.481 37.984 38.487 -0.037 0.000 1.002 40 N HN 0.468 nan 8.380 nan 0.000 0.425 41 A N 1.230 124.021 122.820 -0.047 0.000 1.948 41 A HA -0.070 4.249 4.320 -0.002 0.000 0.220 41 A C 2.368 179.927 177.584 -0.041 0.000 1.177 41 A CA 2.080 54.103 52.037 -0.023 0.000 0.636 41 A CB -0.709 18.298 19.000 0.012 0.000 0.815 41 A HN 0.356 nan 8.150 nan 0.000 0.449 42 A N -0.514 122.243 122.820 -0.105 0.000 1.897 42 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 42 A C 2.106 179.624 177.584 -0.110 0.000 1.181 42 A CA 1.651 53.608 52.037 -0.134 0.000 0.620 42 A CB -0.365 18.399 19.000 -0.395 0.000 0.821 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.353 119.969 120.400 -0.131 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 43 K C 2.445 179.018 176.600 -0.044 0.000 1.049 43 K CA 1.329 57.566 56.287 -0.083 0.000 0.933 43 K CB -0.190 32.261 32.500 -0.082 0.000 0.717 43 K HN 0.447 nan 8.250 nan 0.000 0.442 44 S N 0.948 116.625 115.700 -0.040 0.000 2.348 44 S HA -0.162 4.307 4.470 -0.002 0.000 0.221 44 S C 1.817 176.412 174.600 -0.008 0.000 1.033 44 S CA 1.223 59.411 58.200 -0.020 0.000 1.010 44 S CB -0.101 63.089 63.200 -0.017 0.000 0.891 44 S HN 0.196 nan 8.310 nan 0.000 0.442 45 E N 0.877 121.075 120.200 -0.003 0.000 2.085 45 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 45 E C 2.096 178.712 176.600 0.027 0.000 0.994 45 E CA 0.975 57.385 56.400 0.018 0.000 0.801 45 E CB -0.696 29.022 29.700 0.029 0.000 0.743 45 E HN 0.475 nan 8.360 nan 0.000 0.453 46 L N 2.036 123.268 121.223 0.015 0.000 1.989 46 L HA -0.203 4.137 4.340 -0.002 0.000 0.211 46 L C 1.621 178.493 176.870 0.003 0.000 1.071 46 L CA 2.046 56.895 54.840 0.016 0.000 0.749 46 L CB -0.632 41.428 42.059 0.003 0.000 0.890 46 L HN -0.069 nan 8.230 nan 0.000 0.431 47 D N -0.441 119.956 120.400 -0.004 0.000 2.149 47 D HA -0.236 4.403 4.640 -0.002 0.000 0.198 47 D C 2.157 178.455 176.300 -0.003 0.000 0.990 47 D CA 1.479 55.476 54.000 -0.006 0.000 0.839 47 D CB -0.099 40.696 40.800 -0.008 0.000 0.948 47 D HN 0.419 nan 8.370 nan 0.000 0.460 48 K N 0.658 121.059 120.400 0.002 0.000 2.097 48 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 48 K C 1.927 178.530 176.600 0.004 0.000 1.049 48 K CA 1.319 57.609 56.287 0.005 0.000 0.933 48 K CB -0.024 32.482 32.500 0.010 0.000 0.717 48 K HN 0.030 nan 8.250 nan 0.000 0.442 49 A N 0.647 123.470 122.820 0.006 0.000 1.968 49 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 49 A C 1.883 179.448 177.584 -0.031 0.000 1.169 49 A CA 1.054 53.085 52.037 -0.009 0.000 0.638 49 A CB -0.228 18.761 19.000 -0.018 0.000 0.812 49 A HN 0.297 nan 8.150 nan 0.000 0.446 50 I N -1.544 119.011 120.570 -0.025 0.000 3.035 50 I HA 0.145 4.315 4.170 -0.002 0.000 0.271 50 I C 1.704 177.812 176.117 -0.014 0.000 1.190 50 I CA 1.178 62.463 61.300 -0.024 0.000 1.472 50 I CB -1.229 36.760 38.000 -0.019 0.000 1.116 50 I HN 0.503 nan 8.210 nan 0.000 0.443 51 G N 2.919 111.713 108.800 -0.010 0.000 2.171 51 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.238 51 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.238 51 G C 0.351 175.248 174.900 -0.006 0.000 1.039 51 G CA 0.482 45.578 45.100 -0.007 0.000 0.759 51 G HN 0.613 nan 8.290 nan 0.000 0.501 52 R N -2.005 118.491 120.500 -0.006 0.000 2.712 52 R HA 0.460 4.799 4.340 -0.002 0.000 0.272 52 R C -1.273 175.024 176.300 -0.006 0.000 1.032 52 R CA -0.892 55.205 56.100 -0.005 0.000 0.874 52 R CB 0.140 30.437 30.300 -0.005 0.000 1.256 52 R HN 0.018 nan 8.270 nan 0.000 0.468 53 N N 0.838 119.534 118.700 -0.005 0.000 2.448 53 N HA 0.050 4.789 4.740 -0.002 0.000 0.250 53 N C 0.716 176.222 175.510 -0.006 0.000 1.136 53 N CA 0.335 53.381 53.050 -0.006 0.000 0.953 53 N CB 1.355 39.838 38.487 -0.006 0.000 1.251 53 N HN 0.662 nan 8.380 nan 0.000 0.502 54 T N 0.086 114.636 114.554 -0.007 0.000 2.976 54 T HA 0.008 4.357 4.350 -0.002 0.000 0.257 54 T C 0.913 175.610 174.700 -0.005 0.000 1.051 54 T CA 0.328 62.426 62.100 -0.004 0.000 1.141 54 T CB -0.129 68.737 68.868 -0.003 0.000 0.881 54 T HN 0.516 nan 8.240 nan 0.000 0.461 55 N N 0.668 119.362 118.700 -0.010 0.000 2.815 55 N HA -0.125 4.614 4.740 -0.002 0.000 0.249 55 N C 0.877 176.380 175.510 -0.010 0.000 1.114 55 N CA 1.463 54.506 53.050 -0.012 0.000 0.717 55 N CB -1.579 36.904 38.487 -0.007 0.000 1.074 55 N HN 1.180 nan 8.380 nan 0.000 0.555 56 G N -2.561 106.231 108.800 -0.013 0.000 2.168 56 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.263 56 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.263 56 G C -0.071 174.839 174.900 0.017 0.000 0.977 56 G CA 0.514 45.609 45.100 -0.008 0.000 0.659 56 G HN 0.944 nan 8.290 nan 0.000 0.533 57 V N 1.688 121.612 119.914 0.016 0.000 2.638 57 V HA 0.757 4.876 4.120 -0.002 0.000 0.306 57 V C 0.465 176.572 176.094 0.021 0.000 1.052 57 V CA -0.395 61.920 62.300 0.025 0.000 0.885 57 V CB 1.783 33.618 31.823 0.020 0.000 0.999 57 V HN 0.679 nan 8.190 nan 0.000 0.424 58 I N 1.311 121.898 120.570 0.028 0.000 3.170 58 I HA 0.905 5.074 4.170 -0.002 0.000 0.312 58 I C 0.299 176.428 176.117 0.020 0.000 1.085 58 I CA -0.643 60.669 61.300 0.020 0.000 0.999 58 I CB 2.466 40.478 38.000 0.020 0.000 1.233 58 I HN 0.633 nan 8.210 nan 0.000 0.467 59 T N -1.345 113.218 114.554 0.014 0.000 2.912 59 T HA 0.311 4.660 4.350 -0.002 0.000 0.280 59 T C 0.773 175.484 174.700 0.017 0.000 0.989 59 T CA -0.452 61.656 62.100 0.013 0.000 0.995 59 T CB 1.724 70.597 68.868 0.008 0.000 1.077 59 T HN 0.901 nan 8.240 nan 0.000 0.531 60 K N 0.262 120.671 120.400 0.014 0.000 2.063 60 K HA -0.187 4.133 4.320 -0.002 0.000 0.208 60 K C 1.457 178.071 176.600 0.023 0.000 1.048 60 K CA 2.082 58.380 56.287 0.017 0.000 0.928 60 K CB -0.450 32.056 32.500 0.010 0.000 0.713 60 K HN 0.660 nan 8.250 nan 0.000 0.442 61 D N 0.445 120.856 120.400 0.017 0.000 2.097 61 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 61 D C 1.679 177.993 176.300 0.023 0.000 0.989 61 D CA 1.375 55.385 54.000 0.017 0.000 0.827 61 D CB 0.021 40.825 40.800 0.008 0.000 0.966 61 D HN 0.346 nan 8.370 nan 0.000 0.456 62 E N 0.442 120.652 120.200 0.016 0.000 2.058 62 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 62 E C 2.134 178.747 176.600 0.021 0.000 0.997 62 E CA 1.054 57.460 56.400 0.010 0.000 0.801 62 E CB -0.160 29.542 29.700 0.003 0.000 0.746 62 E HN 0.240 nan 8.360 nan 0.000 0.450 63 A N 1.499 124.340 122.820 0.035 0.000 1.873 63 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 63 A C 2.005 179.658 177.584 0.115 0.000 1.193 63 A CA 1.964 54.035 52.037 0.058 0.000 0.629 63 A CB -0.612 18.416 19.000 0.047 0.000 0.826 63 A HN 0.190 nan 8.150 nan 0.000 0.447 64 E N -0.856 119.415 120.200 0.118 0.000 2.110 64 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 64 E C 2.102 178.807 176.600 0.175 0.000 0.988 64 E CA 1.435 57.952 56.400 0.195 0.000 0.804 64 E CB -0.073 29.698 29.700 0.120 0.000 0.745 64 E HN 0.670 nan 8.360 nan 0.000 0.458 65 K N 0.684 121.138 120.400 0.091 0.000 2.025 65 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 65 K C 2.009 178.651 176.600 0.070 0.000 1.049 65 K CA 0.942 57.264 56.287 0.059 0.000 0.933 65 K CB -0.034 32.478 32.500 0.020 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.305 121.557 121.223 0.048 0.000 2.079 66 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 66 L C 2.382 179.361 176.870 0.182 0.000 1.081 66 L CA 1.386 56.227 54.840 0.001 0.000 0.752 66 L CB -0.534 41.426 42.059 -0.164 0.000 0.896 66 L HN 0.273 nan 8.230 nan 0.000 0.433 67 F N 1.058 121.053 119.950 0.075 0.000 2.069 67 F HA -0.305 4.221 4.527 -0.001 0.000 0.298 67 F C 2.583 178.500 175.800 0.196 0.000 1.113 67 F CA 1.495 59.583 58.000 0.147 0.000 1.214 67 F CB -0.104 38.993 39.000 0.162 0.000 0.978 67 F HN 0.148 nan 8.300 nan 0.000 0.474 68 N N 0.552 119.329 118.700 0.129 0.000 2.104 68 N HA -0.232 4.507 4.740 -0.002 0.000 0.190 68 N C 1.711 177.254 175.510 0.055 0.000 1.024 68 N CA 1.885 54.980 53.050 0.075 0.000 0.853 68 N CB -0.500 38.011 38.487 0.041 0.000 1.008 68 N HN 0.560 nan 8.380 nan 0.000 0.424 69 Q N 0.404 120.243 119.800 0.065 0.000 2.084 69 Q HA -0.120 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.214 177.251 176.000 0.063 0.000 0.978 69 Q CA 1.158 56.993 55.803 0.054 0.000 0.844 69 Q CB -0.039 28.730 28.738 0.052 0.000 0.898 69 Q HN 0.315 nan 8.270 nan 0.000 0.426 70 D N -0.042 120.426 120.400 0.113 0.000 2.178 70 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 70 D C 1.922 178.234 176.300 0.020 0.000 0.980 70 D CA 0.817 54.892 54.000 0.125 0.000 0.842 70 D CB -0.043 40.910 40.800 0.256 0.000 0.948 70 D HN 0.059 nan 8.370 nan 0.000 0.472 71 V N 0.849 120.712 119.914 -0.085 0.000 2.379 71 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 71 V C 2.098 178.118 176.094 -0.123 0.000 1.044 71 V CA 1.617 63.784 62.300 -0.222 0.000 1.036 71 V CB -0.365 31.090 31.823 -0.615 0.000 0.664 71 V HN 0.058 nan 8.190 nan 0.000 0.453 72 D N 0.345 120.713 120.400 -0.054 0.000 2.097 72 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 72 D C 2.167 178.447 176.300 -0.033 0.000 0.989 72 D CA 1.577 55.561 54.000 -0.026 0.000 0.827 72 D CB -0.185 40.620 40.800 0.008 0.000 0.966 72 D HN 0.344 nan 8.370 nan 0.000 0.456 73 A N 0.524 123.335 122.820 -0.016 0.000 1.908 73 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 73 A C 2.357 179.918 177.584 -0.039 0.000 1.181 73 A CA 2.512 54.539 52.037 -0.015 0.000 0.627 73 A CB -1.071 17.936 19.000 0.011 0.000 0.818 73 A HN 0.315 nan 8.150 nan 0.000 0.445 74 A N -0.649 122.143 122.820 -0.047 0.000 1.877 74 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 74 A C 2.230 179.750 177.584 -0.107 0.000 1.186 74 A CA 1.818 53.815 52.037 -0.066 0.000 0.620 74 A CB -1.025 17.940 19.000 -0.059 0.000 0.822 74 A HN 0.435 nan 8.150 nan 0.000 0.443 75 V N -0.008 119.834 119.914 -0.120 0.000 2.392 75 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 75 V C 2.650 178.627 176.094 -0.195 0.000 1.059 75 V CA 2.317 64.507 62.300 -0.183 0.000 1.051 75 V CB -0.824 30.923 31.823 -0.128 0.000 0.658 75 V HN 0.520 nan 8.190 nan 0.000 0.455 76 R N -0.092 120.338 120.500 -0.117 0.000 2.092 76 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 76 R C 2.464 178.708 176.300 -0.093 0.000 1.119 76 R CA 1.292 57.336 56.100 -0.094 0.000 0.970 76 R CB -0.694 29.572 30.300 -0.057 0.000 0.864 76 R HN 0.593 nan 8.270 nan 0.000 0.440 77 G N 1.020 109.767 108.800 -0.087 0.000 2.402 77 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G C 1.436 176.277 174.900 -0.099 0.000 1.162 77 G CA 0.389 45.444 45.100 -0.075 0.000 0.777 77 G HN 0.138 nan 8.290 nan 0.000 0.539 78 I N 0.447 120.928 120.570 -0.149 0.000 2.127 78 I HA -0.163 4.006 4.170 -0.002 0.000 0.241 78 I C 2.640 178.642 176.117 -0.192 0.000 1.075 78 I CA 0.908 62.092 61.300 -0.194 0.000 1.334 78 I CB -0.151 37.630 38.000 -0.365 0.000 1.040 78 I HN 0.121 nan 8.210 nan 0.000 0.405 79 L N -0.038 121.051 121.223 -0.223 0.000 2.265 79 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 79 L C 2.386 179.207 176.870 -0.081 0.000 1.117 79 L CA 1.078 55.824 54.840 -0.157 0.000 0.782 79 L CB -0.495 41.477 42.059 -0.145 0.000 0.914 79 L HN 0.212 nan 8.230 nan 0.000 0.441 80 R N -0.739 119.718 120.500 -0.072 0.000 2.280 80 R HA 0.060 4.399 4.340 -0.002 0.000 0.195 80 R C 0.678 176.957 176.300 -0.035 0.000 0.935 80 R CA -0.132 55.942 56.100 -0.044 0.000 1.033 80 R CB -0.064 30.213 30.300 -0.039 0.000 0.964 80 R HN 0.218 nan 8.270 nan 0.000 0.489 81 N N 1.175 119.849 118.700 -0.043 0.000 2.408 81 N HA 0.070 4.809 4.740 -0.002 0.000 0.257 81 N C 0.550 176.051 175.510 -0.014 0.000 1.064 81 N CA 0.097 53.131 53.050 -0.027 0.000 0.952 81 N CB 1.644 40.113 38.487 -0.030 0.000 1.093 81 N HN 0.043 nan 8.380 nan 0.000 0.490 82 A N 4.537 127.353 122.820 -0.007 0.000 1.978 82 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 82 A C 1.793 179.381 177.584 0.006 0.000 1.170 82 A CA 1.485 53.523 52.037 0.000 0.000 0.636 82 A CB -0.012 18.989 19.000 0.001 0.000 0.810 82 A HN 0.692 nan 8.150 nan 0.000 0.448 83 K N -0.508 119.896 120.400 0.007 0.000 2.262 83 K HA 0.272 4.591 4.320 -0.002 0.000 0.200 83 K C 1.566 178.178 176.600 0.020 0.000 1.049 83 K CA 0.541 56.836 56.287 0.013 0.000 0.979 83 K CB -0.164 32.344 32.500 0.015 0.000 0.773 83 K HN 0.480 nan 8.250 nan 0.000 0.474 84 L N 0.364 121.595 121.223 0.014 0.000 2.162 84 L HA 0.061 4.401 4.340 -0.002 0.000 0.205 84 L C 2.352 179.255 176.870 0.055 0.000 1.086 84 L CA 0.750 55.605 54.840 0.026 0.000 0.778 84 L CB -0.315 41.742 42.059 -0.004 0.000 0.928 84 L HN 0.071 nan 8.230 nan 0.000 0.446 85 K N 0.761 121.177 120.400 0.027 0.000 2.044 85 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 85 K C -0.551 176.113 176.600 0.107 0.000 1.049 85 K CA 1.845 58.161 56.287 0.048 0.000 0.927 85 K CB -0.805 31.704 32.500 0.014 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.457 178.812 177.300 0.091 0.000 1.150 86 P CA 0.993 64.136 63.100 0.072 0.000 0.832 86 P CB -0.012 31.713 31.700 0.042 0.000 0.787 87 V N -0.978 118.995 119.914 0.100 0.000 2.295 87 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 87 V C 2.493 178.683 176.094 0.159 0.000 1.049 87 V CA 1.783 64.147 62.300 0.107 0.000 1.024 87 V CB -1.578 30.298 31.823 0.088 0.000 0.648 87 V HN -0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.281 121.609 120.300 0.046 0.000 2.165 88 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 88 Y C 2.441 178.370 175.900 0.048 0.000 1.155 88 Y CA 2.074 60.205 58.100 0.052 0.000 1.164 88 Y CB -0.253 38.226 38.460 0.033 0.000 0.978 88 Y HN 0.292 nan 8.280 nan 0.000 0.513 89 D N -0.657 119.875 120.400 0.221 0.000 2.149 89 D HA -0.184 4.455 4.640 -0.002 0.000 0.198 89 D C 2.397 178.718 176.300 0.034 0.000 0.990 89 D CA 1.700 55.769 54.000 0.115 0.000 0.839 89 D CB -0.430 40.439 40.800 0.115 0.000 0.948 89 D HN 0.505 nan 8.370 nan 0.000 0.460 90 S N -0.492 115.237 115.700 0.049 0.000 2.481 90 S HA -0.026 4.443 4.470 -0.002 0.000 0.231 90 S C 1.122 175.753 174.600 0.052 0.000 0.996 90 S CA 0.037 58.265 58.200 0.047 0.000 0.942 90 S CB -0.187 63.046 63.200 0.056 0.000 0.768 90 S HN 0.103 nan 8.310 nan 0.000 0.520 91 L N 2.812 124.043 121.223 0.013 0.000 2.421 91 L HA 0.366 4.705 4.340 -0.002 0.000 0.263 91 L C 0.611 177.437 176.870 -0.072 0.000 1.122 91 L CA -0.904 53.943 54.840 0.012 0.000 0.804 91 L CB 0.473 42.522 42.059 -0.017 0.000 1.150 91 L HN 0.390 nan 8.230 nan 0.000 0.457 92 D N 0.911 121.271 120.400 -0.067 0.000 2.377 92 D HA 0.105 4.744 4.640 -0.002 0.000 0.245 92 D C 0.759 176.960 176.300 -0.166 0.000 1.196 92 D CA -0.131 53.805 54.000 -0.106 0.000 0.962 92 D CB 1.437 42.168 40.800 -0.115 0.000 1.127 92 D HN 0.568 nan 8.370 nan 0.000 0.471 93 A N 0.800 123.539 122.820 -0.135 0.000 1.908 93 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 93 A C 2.370 179.855 177.584 -0.165 0.000 1.181 93 A CA 1.819 53.786 52.037 -0.117 0.000 0.627 93 A CB -0.960 18.020 19.000 -0.033 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 V N -0.154 119.596 119.914 -0.272 0.000 2.358 94 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 94 V C 2.568 178.357 176.094 -0.509 0.000 1.047 94 V CA 2.158 64.139 62.300 -0.531 0.000 1.035 94 V CB -0.833 30.559 31.823 -0.719 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.452 95 R N -0.296 119.977 120.500 -0.378 0.000 2.148 95 R HA -0.052 4.287 4.340 -0.002 0.000 0.227 95 R C 2.505 178.682 176.300 -0.205 0.000 1.103 95 R CA 0.917 56.837 56.100 -0.300 0.000 0.983 95 R CB -0.287 29.930 30.300 -0.139 0.000 0.874 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N 0.368 120.745 120.500 -0.205 0.000 2.096 96 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 96 R C 2.290 178.560 176.300 -0.050 0.000 1.127 96 R CA 1.330 57.318 56.100 -0.186 0.000 0.968 96 R CB -0.285 29.752 30.300 -0.437 0.000 0.861 96 R HN 0.186 nan 8.270 nan 0.000 0.440 97 A N 1.155 123.906 122.820 -0.114 0.000 1.933 97 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 97 A C 2.340 179.840 177.584 -0.140 0.000 1.175 97 A CA 1.658 53.665 52.037 -0.051 0.000 0.628 97 A CB -0.543 18.508 19.000 0.085 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.444 98 A N -0.717 121.891 122.820 -0.353 0.000 1.933 98 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 98 A C 2.091 179.460 177.584 -0.359 0.000 1.175 98 A CA 1.665 53.357 52.037 -0.575 0.000 0.628 98 A CB -0.482 17.678 19.000 -1.399 0.000 0.814 98 A HN 0.648 nan 8.150 nan 0.000 0.444 99 L N -0.283 120.894 121.223 -0.077 0.000 2.156 99 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 99 L C 2.110 179.029 176.870 0.081 0.000 1.095 99 L CA 1.330 56.292 54.840 0.203 0.000 0.770 99 L CB -0.341 41.921 42.059 0.338 0.000 0.914 99 L HN 0.414 nan 8.230 nan 0.000 0.439 100 I N -0.299 120.312 120.570 0.068 0.000 2.179 100 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 100 I C 2.364 178.473 176.117 -0.014 0.000 1.088 100 I CA 1.328 62.643 61.300 0.026 0.000 1.357 100 I CB -0.577 37.441 38.000 0.031 0.000 1.051 100 I HN 0.434 nan 8.210 nan 0.000 0.409 101 N N 1.442 120.133 118.700 -0.015 0.000 2.061 101 N HA -0.232 4.507 4.740 -0.002 0.000 0.193 101 N C 1.962 177.478 175.510 0.010 0.000 1.030 101 N CA 1.918 54.977 53.050 0.016 0.000 0.856 101 N CB -0.141 38.366 38.487 0.035 0.000 1.023 101 N HN 0.281 nan 8.380 nan 0.000 0.424 102 M N -0.033 119.543 119.600 -0.041 0.000 2.080 102 M HA -0.151 4.329 4.480 -0.002 0.000 0.260 102 M C 2.265 178.474 176.300 -0.152 0.000 1.068 102 M CA 1.175 56.372 55.300 -0.172 0.000 1.109 102 M CB -0.231 32.164 32.600 -0.341 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N 0.360 120.218 119.914 -0.094 0.000 2.343 103 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 103 V C 2.395 178.462 176.094 -0.045 0.000 1.051 103 V CA 2.072 64.326 62.300 -0.077 0.000 1.036 103 V CB -0.607 31.180 31.823 -0.060 0.000 0.654 103 V HN 0.549 nan 8.190 nan 0.000 0.451 104 M N -0.118 119.471 119.600 -0.019 0.000 2.108 104 M HA -0.249 4.230 4.480 -0.002 0.000 0.261 104 M C 2.214 178.533 176.300 0.033 0.000 1.066 104 M CA 2.158 57.469 55.300 0.018 0.000 1.107 104 M CB -0.464 32.166 32.600 0.050 0.000 1.356 104 M HN 0.349 nan 8.290 nan 0.000 0.406 105 Q N -0.041 119.779 119.800 0.034 0.000 2.123 105 Q HA -0.127 4.212 4.340 -0.002 0.000 0.199 105 Q C 1.805 177.829 176.000 0.039 0.000 0.966 105 Q CA 1.780 57.622 55.803 0.066 0.000 0.845 105 Q CB -0.034 28.775 28.738 0.118 0.000 0.907 105 Q HN 0.814 nan 8.270 nan 0.000 0.439 106 M N -3.074 116.514 119.600 -0.021 0.000 2.300 106 M HA 0.397 4.876 4.480 -0.002 0.000 0.313 106 M C 0.303 176.589 176.300 -0.022 0.000 0.988 106 M CA 0.510 55.798 55.300 -0.021 0.000 1.012 106 M CB 1.627 34.194 32.600 -0.054 0.000 1.586 106 M HN 0.054 nan 8.290 nan 0.000 0.562 107 G N 2.865 111.645 108.800 -0.033 0.000 2.721 107 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.686 107 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.686 107 G C 0.018 174.897 174.900 -0.036 0.000 1.236 107 G CA 0.115 45.199 45.100 -0.028 0.000 0.786 107 G HN 0.727 nan 8.290 nan 0.000 0.616 108 E N 0.109 120.289 120.200 -0.033 0.000 2.110 108 E HA -0.167 4.183 4.350 -0.002 0.000 0.193 108 E C 2.158 178.749 176.600 -0.016 0.000 0.988 108 E CA 2.096 58.476 56.400 -0.033 0.000 0.804 108 E CB -0.309 29.371 29.700 -0.034 0.000 0.745 108 E HN 0.571 nan 8.360 nan 0.000 0.458 109 T N 0.298 114.848 114.554 -0.006 0.000 2.777 109 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 109 T C 1.757 176.477 174.700 0.034 0.000 1.040 109 T CA 1.224 63.330 62.100 0.010 0.000 1.141 109 T CB -0.597 68.276 68.868 0.008 0.000 0.868 109 T HN 0.473 nan 8.240 nan 0.000 0.444 110 G N 1.302 110.122 108.800 0.032 0.000 2.459 110 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 110 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 110 G C 1.702 176.671 174.900 0.115 0.000 1.183 110 G CA 1.023 46.169 45.100 0.076 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.731 121.637 119.914 -0.013 0.000 2.343 111 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 111 V C 3.327 179.453 176.094 0.054 0.000 1.051 111 V CA 1.951 64.200 62.300 -0.084 0.000 1.036 111 V CB -1.002 30.706 31.823 -0.193 0.000 0.654 111 V HN 0.474 nan 8.190 nan 0.000 0.451 112 A N 0.661 123.510 122.820 0.048 0.000 2.076 112 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 112 A C 2.298 179.939 177.584 0.095 0.000 1.160 112 A CA 1.662 53.733 52.037 0.056 0.000 0.653 112 A CB -0.986 18.031 19.000 0.027 0.000 0.801 112 A HN 0.569 nan 8.150 nan 0.000 0.455 113 G N -1.672 107.214 108.800 0.145 0.000 2.534 113 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.217 113 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.217 113 G C 0.667 175.627 174.900 0.100 0.000 1.128 113 G CA 0.126 45.290 45.100 0.108 0.000 0.784 113 G HN 0.493 nan 8.290 nan 0.000 0.542 114 F N 1.994 121.923 119.950 -0.035 0.000 2.859 114 F HA 0.154 4.679 4.527 -0.003 0.000 0.315 114 F C 2.099 177.878 175.800 -0.035 0.000 1.207 114 F CA -0.425 57.555 58.000 -0.034 0.000 1.370 114 F CB -0.208 38.758 39.000 -0.056 0.000 1.314 114 F HN -0.050 nan 8.300 nan 0.000 0.555 115 T N -0.157 114.442 114.554 0.075 0.000 2.620 115 T HA -0.287 4.062 4.350 -0.002 0.000 0.267 115 T C 2.007 176.722 174.700 0.025 0.000 1.044 115 T CA 1.887 64.010 62.100 0.039 0.000 1.161 115 T CB -0.144 68.729 68.868 0.008 0.000 0.862 115 T HN 0.417 nan 8.240 nan 0.000 0.438 116 N N 0.896 119.603 118.700 0.012 0.000 2.188 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.184 116 N C 2.182 177.697 175.510 0.009 0.000 1.018 116 N CA 1.237 54.286 53.050 -0.000 0.000 0.858 116 N CB -0.407 38.071 38.487 -0.015 0.000 0.989 116 N HN 0.362 nan 8.380 nan 0.000 0.426 117 S N 1.642 117.371 115.700 0.049 0.000 2.383 117 S HA 0.052 4.521 4.470 -0.002 0.000 0.227 117 S C 2.227 176.811 174.600 -0.026 0.000 1.026 117 S CA 0.470 58.691 58.200 0.034 0.000 0.981 117 S CB -0.306 62.961 63.200 0.112 0.000 0.818 117 S HN 0.229 nan 8.310 nan 0.000 0.472 118 L N 1.306 122.528 121.223 -0.001 0.000 2.043 118 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 118 L C 2.828 179.679 176.870 -0.032 0.000 1.075 118 L CA 1.536 56.362 54.840 -0.024 0.000 0.752 118 L CB -0.510 41.557 42.059 0.013 0.000 0.891 118 L HN 0.296 nan 8.230 nan 0.000 0.432 119 R N 0.189 120.674 120.500 -0.025 0.000 2.075 119 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 119 R C 2.321 178.582 176.300 -0.066 0.000 1.126 119 R CA 1.414 57.492 56.100 -0.037 0.000 0.963 119 R CB -0.119 30.163 30.300 -0.029 0.000 0.858 119 R HN 0.286 nan 8.270 nan 0.000 0.435 120 M N 0.399 119.955 119.600 -0.073 0.000 2.099 120 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 120 M C 2.243 178.450 176.300 -0.155 0.000 1.067 120 M CA 1.510 56.745 55.300 -0.109 0.000 1.124 120 M CB -0.144 32.408 32.600 -0.081 0.000 1.353 120 M HN 0.182 nan 8.290 nan 0.000 0.410 121 L N -0.273 120.883 121.223 -0.111 0.000 2.079 121 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 121 L C 2.592 179.415 176.870 -0.078 0.000 1.081 121 L CA 1.478 56.281 54.840 -0.062 0.000 0.752 121 L CB -0.600 41.409 42.059 -0.082 0.000 0.896 121 L HN 0.409 nan 8.230 nan 0.000 0.433 122 Q N -0.160 119.599 119.800 -0.068 0.000 2.167 122 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 122 Q C 1.974 177.906 176.000 -0.114 0.000 0.970 122 Q CA 1.341 57.115 55.803 -0.049 0.000 0.855 122 Q CB 0.122 28.842 28.738 -0.030 0.000 0.911 122 Q HN 0.531 nan 8.270 nan 0.000 0.438 123 Q N -0.155 119.538 119.800 -0.177 0.000 2.403 123 Q HA 0.036 4.375 4.340 -0.002 0.000 0.203 123 Q C -0.468 175.304 176.000 -0.380 0.000 0.932 123 Q CA 0.237 55.911 55.803 -0.216 0.000 0.945 123 Q CB 0.490 29.121 28.738 -0.177 0.000 1.045 123 Q HN 0.187 nan 8.270 nan 0.000 0.511 124 K N 0.157 120.167 120.400 -0.649 0.000 3.192 124 K HA -0.202 4.118 4.320 -0.002 0.000 0.278 124 K C -0.728 175.036 176.600 -1.393 0.000 1.164 124 K CA 0.491 55.913 56.287 -1.442 0.000 0.816 124 K CB -1.430 30.548 32.500 -0.870 0.000 1.256 124 K HN 0.247 nan 8.250 nan 0.000 0.497 125 R N 0.533 120.547 120.500 -0.811 0.000 3.235 125 R HA 0.088 4.428 4.340 -0.002 0.000 0.232 125 R C 0.829 176.944 176.300 -0.308 0.000 1.475 125 R CA -0.285 55.534 56.100 -0.470 0.000 1.405 125 R CB -0.250 29.897 30.300 -0.255 0.000 1.266 125 R HN 0.281 nan 8.270 nan 0.000 0.650 126 W N 0.904 122.200 121.300 -0.007 0.000 2.315 126 W HA -0.210 4.450 4.660 -0.000 0.000 0.323 126 W C 1.285 177.811 176.519 0.012 0.000 1.233 126 W CA 0.569 57.918 57.345 0.007 0.000 1.267 126 W CB -0.199 29.276 29.460 0.026 0.000 1.160 126 W HN 0.349 nan 8.180 nan 0.000 0.474 127 D N 0.306 120.820 120.400 0.191 0.000 2.144 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 127 D C 1.799 178.142 176.300 0.072 0.000 0.984 127 D CA 1.627 55.699 54.000 0.120 0.000 0.834 127 D CB -0.643 40.206 40.800 0.081 0.000 0.955 127 D HN 0.366 nan 8.370 nan 0.000 0.465 128 E N 0.735 120.954 120.200 0.032 0.000 2.051 128 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 128 E C 2.147 178.758 176.600 0.018 0.000 0.991 128 E CA 1.063 57.467 56.400 0.007 0.000 0.799 128 E CB -0.127 29.556 29.700 -0.029 0.000 0.748 128 E HN 0.221 nan 8.360 nan 0.000 0.449 129 A N 1.626 124.462 122.820 0.027 0.000 1.933 129 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 129 A C 2.409 180.036 177.584 0.070 0.000 1.175 129 A CA 1.643 53.697 52.037 0.029 0.000 0.628 129 A CB -0.620 18.387 19.000 0.010 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.741 122.143 122.820 0.106 0.000 1.902 130 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 130 A C 2.238 179.860 177.584 0.064 0.000 1.181 130 A CA 1.772 53.884 52.037 0.126 0.000 0.623 130 A CB -0.833 18.251 19.000 0.140 0.000 0.818 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 0.946 120.879 119.914 0.032 0.000 2.358 131 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 131 V C 2.460 178.547 176.094 -0.012 0.000 1.047 131 V CA 2.051 64.342 62.300 -0.015 0.000 1.035 131 V CB -0.771 31.046 31.823 -0.010 0.000 0.658 131 V HN 0.755 nan 8.190 nan 0.000 0.452 132 N N 0.098 118.812 118.700 0.023 0.000 2.270 132 N HA -0.093 4.646 4.740 -0.002 0.000 0.181 132 N C 1.846 177.419 175.510 0.105 0.000 1.016 132 N CA 1.106 54.178 53.050 0.035 0.000 0.870 132 N CB -0.001 38.505 38.487 0.032 0.000 0.979 132 N HN 0.427 nan 8.380 nan 0.000 0.431 133 L N 0.748 122.072 121.223 0.168 0.000 2.191 133 L HA -0.073 4.266 4.340 -0.002 0.000 0.212 133 L C 2.498 179.576 176.870 0.346 0.000 1.103 133 L CA 0.935 55.999 54.840 0.374 0.000 0.769 133 L CB -0.315 42.003 42.059 0.431 0.000 0.908 133 L HN 0.161 nan 8.230 nan 0.000 0.438 134 A N -0.221 122.615 122.820 0.026 0.000 2.066 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 134 A C 1.327 178.758 177.584 -0.255 0.000 1.157 134 A CA 0.757 52.561 52.037 -0.388 0.000 0.670 134 A CB -0.234 18.335 19.000 -0.718 0.000 0.804 134 A HN 0.247 nan 8.150 nan 0.000 0.453 135 K N 1.788 122.151 120.400 -0.062 0.000 2.307 135 K HA 0.256 4.575 4.320 -0.002 0.000 0.240 135 K C -0.616 176.013 176.600 0.048 0.000 1.214 135 K CA 0.256 56.530 56.287 -0.021 0.000 1.149 135 K CB -0.049 32.434 32.500 -0.029 0.000 1.668 135 K HN 0.483 nan 8.250 nan 0.000 0.314 136 S N -1.124 114.665 115.700 0.148 0.000 2.550 136 S HA 0.303 4.772 4.470 -0.002 0.000 0.270 136 S C 0.535 175.293 174.600 0.263 0.000 1.145 136 S CA -1.218 57.105 58.200 0.205 0.000 0.852 136 S CB 1.907 65.376 63.200 0.449 0.000 1.119 136 S HN 0.479 nan 8.310 nan 0.000 0.465 137 R N 0.012 120.641 120.500 0.215 0.000 2.091 137 R HA -0.151 4.189 4.340 -0.002 0.000 0.238 137 R C 1.886 178.363 176.300 0.295 0.000 1.136 137 R CA 2.244 58.471 56.100 0.211 0.000 0.959 137 R CB -0.502 29.904 30.300 0.177 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.587 122.020 121.300 0.221 0.000 2.304 138 W HA -0.325 4.334 4.660 -0.000 0.000 0.315 138 W C 1.872 178.528 176.519 0.228 0.000 1.233 138 W CA 2.045 59.535 57.345 0.243 0.000 1.261 138 W CB -0.874 28.810 29.460 0.374 0.000 1.150 138 W HN 0.261 nan 8.180 nan 0.000 0.494 139 Y N 1.324 121.628 120.300 0.007 0.000 2.263 139 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 139 Y C 2.106 177.908 175.900 -0.163 0.000 1.130 139 Y CA 2.503 60.415 58.100 -0.312 0.000 1.179 139 Y CB -0.905 37.481 38.460 -0.123 0.000 0.998 139 Y HN -0.018 nan 8.280 nan 0.000 0.532 140 N N -0.407 118.363 118.700 0.116 0.000 2.244 140 N HA -0.168 4.572 4.740 -0.002 0.000 0.183 140 N C 1.624 177.083 175.510 -0.085 0.000 1.016 140 N CA 1.397 54.452 53.050 0.008 0.000 0.866 140 N CB -0.027 38.521 38.487 0.103 0.000 0.980 140 N HN 0.387 nan 8.380 nan 0.000 0.430 141 Q N -0.571 119.201 119.800 -0.047 0.000 2.165 141 Q HA 0.059 4.398 4.340 -0.002 0.000 0.197 141 Q C 0.481 176.419 176.000 -0.104 0.000 0.952 141 Q CA 1.059 56.836 55.803 -0.044 0.000 0.848 141 Q CB -0.008 28.748 28.738 0.030 0.000 0.931 141 Q HN 0.412 nan 8.270 nan 0.000 0.470 142 T N -1.285 113.167 114.554 -0.170 0.000 3.401 142 T HA 0.304 4.653 4.350 -0.002 0.000 0.341 142 T C -2.314 172.153 174.700 -0.389 0.000 1.674 142 T CA -1.673 60.306 62.100 -0.203 0.000 1.600 142 T CB 1.345 70.157 68.868 -0.093 0.000 0.974 142 T HN -0.106 nan 8.240 nan 0.000 0.672 143 P HA -0.067 nan 4.420 nan 0.000 0.216 143 P C 1.313 178.346 177.300 -0.445 0.000 1.153 143 P CA 0.972 63.670 63.100 -0.671 0.000 0.844 143 P CB 0.223 31.539 31.700 -0.640 0.000 0.787 144 N N -0.037 118.494 118.700 -0.281 0.000 2.142 144 N HA -0.141 4.599 4.740 -0.002 0.000 0.186 144 N C 2.042 177.448 175.510 -0.173 0.000 1.023 144 N CA 0.929 53.861 53.050 -0.197 0.000 0.852 144 N CB -0.527 37.876 38.487 -0.139 0.000 0.998 144 N HN 0.207 nan 8.380 nan 0.000 0.424 145 R N 1.082 121.489 120.500 -0.155 0.000 2.066 145 R HA 0.012 4.351 4.340 -0.002 0.000 0.232 145 R C 2.151 178.402 176.300 -0.083 0.000 1.131 145 R CA 1.373 57.432 56.100 -0.068 0.000 0.955 145 R CB -0.267 30.042 30.300 0.015 0.000 0.851 145 R HN 0.113 nan 8.270 nan 0.000 0.432 146 A N 1.224 123.852 122.820 -0.320 0.000 1.917 146 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 146 A C 2.073 179.545 177.584 -0.187 0.000 1.182 146 A CA 1.923 53.591 52.037 -0.615 0.000 0.633 146 A CB -0.466 17.776 19.000 -1.263 0.000 0.819 146 A HN 0.390 nan 8.150 nan 0.000 0.448 147 K N -0.686 119.641 120.400 -0.123 0.000 2.063 147 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 147 K C 2.350 178.949 176.600 -0.001 0.000 1.048 147 K CA 1.590 57.879 56.287 0.004 0.000 0.928 147 K CB -0.163 32.317 32.500 -0.033 0.000 0.713 147 K HN 0.452 nan 8.250 nan 0.000 0.442 148 R N 0.022 120.485 120.500 -0.062 0.000 2.073 148 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 148 R C 2.247 178.598 176.300 0.086 0.000 1.134 148 R CA 1.512 57.545 56.100 -0.111 0.000 0.952 148 R CB -0.527 29.544 30.300 -0.380 0.000 0.850 148 R HN 0.034 nan 8.270 nan 0.000 0.433 149 V N 1.470 121.497 119.914 0.188 0.000 2.343 149 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 149 V C 2.284 178.489 176.094 0.186 0.000 1.051 149 V CA 1.702 64.134 62.300 0.219 0.000 1.036 149 V CB -0.400 31.664 31.823 0.402 0.000 0.654 149 V HN 0.266 nan 8.190 nan 0.000 0.451 150 I N -0.053 120.701 120.570 0.307 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 150 I C 2.529 178.784 176.117 0.230 0.000 1.100 150 I CA 1.828 63.345 61.300 0.361 0.000 1.374 150 I CB -0.578 37.600 38.000 0.297 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.056 114.574 114.554 0.127 0.000 2.788 151 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 151 T C 1.880 176.593 174.700 0.021 0.000 1.044 151 T CA 1.916 64.057 62.100 0.067 0.000 1.139 151 T CB -0.296 68.591 68.868 0.033 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 1.491 116.045 114.554 0.000 0.000 2.708 152 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 152 T C 1.616 176.200 174.700 -0.194 0.000 1.037 152 T CA 1.082 63.096 62.100 -0.143 0.000 1.146 152 T CB -0.587 68.189 68.868 -0.154 0.000 0.865 152 T HN 0.390 nan 8.240 nan 0.000 0.435 153 F N 0.970 120.867 119.950 -0.088 0.000 2.134 153 F HA -0.041 4.486 4.527 -0.001 0.000 0.299 153 F C 2.885 178.564 175.800 -0.202 0.000 1.097 153 F CA 0.839 58.762 58.000 -0.128 0.000 1.264 153 F CB -0.101 38.928 39.000 0.049 0.000 1.001 153 F HN -0.037 nan 8.300 nan 0.000 0.479 154 R N 0.119 120.703 120.500 0.140 0.000 2.070 154 R HA -0.158 4.182 4.340 -0.002 0.000 0.233 154 R C 2.201 178.436 176.300 -0.109 0.000 1.137 154 R CA 2.085 58.236 56.100 0.084 0.000 0.945 154 R CB -0.481 29.893 30.300 0.122 0.000 0.845 154 R HN 0.338 nan 8.270 nan 0.000 0.430 155 T N -4.097 110.374 114.554 -0.139 0.000 3.037 155 T HA 0.166 4.515 4.350 -0.002 0.000 0.251 155 T C 1.245 175.773 174.700 -0.285 0.000 1.079 155 T CA 0.514 62.512 62.100 -0.171 0.000 1.067 155 T CB 0.655 69.466 68.868 -0.096 0.000 0.948 155 T HN 0.410 nan 8.240 nan 0.000 0.496 156 G N 1.853 110.421 108.800 -0.386 0.000 2.203 156 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.263 156 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.263 156 G C 0.243 174.910 174.900 -0.389 0.000 1.012 156 G CA 0.914 45.750 45.100 -0.441 0.000 0.749 156 G HN 1.252 nan 8.290 nan 0.000 0.512 157 T N -5.017 109.334 114.554 -0.339 0.000 2.858 157 T HA 0.595 4.944 4.350 -0.002 0.000 0.285 157 T C 0.462 174.964 174.700 -0.330 0.000 1.052 157 T CA -0.408 61.512 62.100 -0.300 0.000 1.009 157 T CB 1.245 70.048 68.868 -0.108 0.000 1.241 157 T HN 0.266 nan 8.240 nan 0.000 0.542 158 W N 0.224 121.533 121.300 0.016 0.000 3.316 158 W HA 0.232 4.892 4.660 -0.001 0.000 0.327 158 W C 1.056 177.644 176.519 0.114 0.000 1.232 158 W CA -0.520 56.873 57.345 0.080 0.000 1.805 158 W CB 0.113 29.598 29.460 0.041 0.000 1.090 158 W HN 0.720 nan 8.180 nan 0.000 0.654 159 D N 0.995 121.512 120.400 0.194 0.000 2.191 159 D HA -0.260 4.379 4.640 -0.002 0.000 0.195 159 D C 2.180 178.551 176.300 0.119 0.000 1.003 159 D CA 1.899 55.980 54.000 0.134 0.000 0.867 159 D CB -0.712 40.127 40.800 0.065 0.000 0.926 159 D HN 0.216 nan 8.370 nan 0.000 0.450 160 A N -0.635 122.251 122.820 0.110 0.000 2.121 160 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 160 A C 1.269 178.750 177.584 -0.172 0.000 1.154 160 A CA 0.818 52.825 52.037 -0.050 0.000 0.679 160 A CB -0.498 18.421 19.000 -0.135 0.000 0.795 160 A HN 0.299 nan 8.150 nan 0.000 0.458 161 Y N -0.596 119.776 120.300 0.121 0.000 2.481 161 Y HA 0.266 4.815 4.550 -0.002 0.000 0.247 161 Y C 0.875 176.814 175.900 0.065 0.000 1.151 161 Y CA -0.172 57.989 58.100 0.103 0.000 1.238 161 Y CB 0.427 38.981 38.460 0.157 0.000 1.179 161 Y HN 0.117 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.564 32.500 0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543