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 1jkg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVDFKTYVD QACRAAEEFV NVYYTTMDKR RRLLSRLYMG TATLVWNGNA DATA SEQUENCE VSGQESLSEF FEMLPSSEFQ ISVVDCQPVH DEATPSQTTV LVVICGSVKF DATA SEQUENCE EGNKQRDFNQ NFILTAQASP SNTVWKIASD CFRFQDWAS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.084 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.064 19.000 0.107 0.000 0.831 3 S N -0.340 115.413 115.700 0.088 0.000 2.447 3 S HA 0.196 4.668 4.470 0.002 0.000 0.233 3 S C 0.570 175.222 174.600 0.086 0.000 1.006 3 S CA 1.407 59.652 58.200 0.076 0.000 0.957 3 S CB -0.334 62.907 63.200 0.068 0.000 0.773 3 S HN 1.414 nan 8.310 nan 0.000 0.507 4 V N 1.759 121.761 119.914 0.147 0.000 2.709 4 V HA 0.387 4.508 4.120 0.002 0.000 0.308 4 V C -0.811 175.395 176.094 0.187 0.000 1.062 4 V CA -1.122 61.245 62.300 0.111 0.000 0.901 4 V CB 1.828 33.657 31.823 0.009 0.000 1.003 4 V HN 0.175 nan 8.190 nan 0.000 0.425 5 D N 1.560 122.019 120.400 0.099 0.000 2.488 5 D HA -0.005 4.636 4.640 0.002 0.000 0.238 5 D C 0.677 177.128 176.300 0.252 0.000 1.138 5 D CA 0.277 54.363 54.000 0.144 0.000 0.873 5 D CB 0.576 41.417 40.800 0.069 0.000 1.183 5 D HN 0.408 nan 8.370 nan 0.000 0.458 6 F N 3.908 123.955 119.950 0.161 0.000 2.126 6 F HA -0.126 4.403 4.527 0.002 0.000 0.299 6 F C 2.173 178.075 175.800 0.170 0.000 1.096 6 F CA 1.605 59.730 58.000 0.210 0.000 1.255 6 F CB -0.082 38.980 39.000 0.103 0.000 0.997 6 F HN 0.468 nan 8.300 nan 0.000 0.479 7 K N -0.596 119.831 120.400 0.045 0.000 2.152 7 K HA -0.165 4.157 4.320 0.002 0.000 0.206 7 K C 1.880 178.405 176.600 -0.125 0.000 1.048 7 K CA 1.809 58.045 56.287 -0.086 0.000 0.933 7 K CB -0.287 32.217 32.500 0.006 0.000 0.721 7 K HN 0.267 nan 8.250 nan 0.000 0.447 8 T N -0.004 114.491 114.554 -0.098 0.000 2.746 8 T HA -0.141 4.210 4.350 0.002 0.000 0.267 8 T C 1.358 175.931 174.700 -0.212 0.000 1.039 8 T CA 1.475 63.476 62.100 -0.166 0.000 1.142 8 T CB -0.338 68.392 68.868 -0.230 0.000 0.866 8 T HN 0.310 nan 8.240 nan 0.000 0.444 9 Y N 0.699 120.898 120.300 -0.169 0.000 2.242 9 Y HA -0.078 4.474 4.550 0.003 0.000 0.291 9 Y C 2.583 178.327 175.900 -0.261 0.000 1.137 9 Y CA 0.424 58.416 58.100 -0.178 0.000 1.181 9 Y CB -0.487 37.861 38.460 -0.186 0.000 0.989 9 Y HN 0.000 nan 8.280 nan 0.000 0.527 10 V N -0.036 119.714 119.914 -0.273 0.000 2.358 10 V HA -0.263 3.859 4.120 0.002 0.000 0.246 10 V C 1.702 177.705 176.094 -0.152 0.000 1.047 10 V CA 1.992 64.125 62.300 -0.278 0.000 1.035 10 V CB -0.504 31.092 31.823 -0.379 0.000 0.658 10 V HN 0.371 nan 8.190 nan 0.000 0.452 11 D N -0.362 119.961 120.400 -0.129 0.000 2.097 11 D HA -0.212 4.430 4.640 0.002 0.000 0.195 11 D C 2.168 178.419 176.300 -0.082 0.000 0.989 11 D CA 1.576 55.523 54.000 -0.089 0.000 0.827 11 D CB -0.301 40.456 40.800 -0.073 0.000 0.966 11 D HN 0.542 nan 8.370 nan 0.000 0.456 12 Q N 0.472 120.228 119.800 -0.073 0.000 2.096 12 Q HA -0.162 4.180 4.340 0.002 0.000 0.204 12 Q C 2.025 177.947 176.000 -0.130 0.000 0.982 12 Q CA 1.699 57.474 55.803 -0.046 0.000 0.850 12 Q CB -0.065 28.689 28.738 0.027 0.000 0.901 12 Q HN 0.198 nan 8.270 nan 0.000 0.422 13 A N 0.149 122.890 122.820 -0.132 0.000 1.877 13 A HA -0.211 4.110 4.320 0.002 0.000 0.216 13 A C 2.361 179.813 177.584 -0.219 0.000 1.186 13 A CA 1.509 53.418 52.037 -0.213 0.000 0.620 13 A CB -1.087 17.838 19.000 -0.126 0.000 0.822 13 A HN 0.651 nan 8.150 nan 0.000 0.443 14 C N -1.323 117.891 119.300 -0.144 0.000 2.429 14 C HA -0.052 4.409 4.460 0.002 0.000 0.277 14 C C 2.820 177.743 174.990 -0.112 0.000 1.262 14 C CA 1.190 60.142 59.018 -0.110 0.000 1.733 14 C CB -1.252 26.442 27.740 -0.077 0.000 2.010 14 C HN 0.714 nan 8.230 nan 0.000 0.483 15 R N 1.076 121.508 120.500 -0.114 0.000 2.073 15 R HA -0.111 4.230 4.340 0.002 0.000 0.234 15 R C 2.256 178.471 176.300 -0.142 0.000 1.134 15 R CA 1.747 57.793 56.100 -0.091 0.000 0.952 15 R CB -0.431 29.834 30.300 -0.057 0.000 0.850 15 R HN 0.470 nan 8.270 nan 0.000 0.433 16 A N 0.651 123.286 122.820 -0.308 0.000 1.902 16 A HA -0.101 4.220 4.320 0.002 0.000 0.217 16 A C 2.323 179.702 177.584 -0.342 0.000 1.181 16 A CA 1.718 53.409 52.037 -0.577 0.000 0.623 16 A CB -0.706 17.374 19.000 -1.534 0.000 0.818 16 A HN 0.554 nan 8.150 nan 0.000 0.443 17 A N 0.764 123.429 122.820 -0.259 0.000 1.873 17 A HA -0.145 4.177 4.320 0.002 0.000 0.215 17 A C 1.993 179.608 177.584 0.052 0.000 1.186 17 A CA 1.633 53.627 52.037 -0.072 0.000 0.616 17 A CB -0.682 18.262 19.000 -0.095 0.000 0.823 17 A HN 0.766 nan 8.150 nan 0.000 0.442 18 E N 0.203 120.407 120.200 0.006 0.000 2.077 18 E HA -0.243 4.108 4.350 0.002 0.000 0.193 18 E C 1.672 178.313 176.600 0.069 0.000 0.989 18 E CA 1.409 57.833 56.400 0.041 0.000 0.800 18 E CB -0.493 29.214 29.700 0.011 0.000 0.746 18 E HN 0.738 nan 8.360 nan 0.000 0.452 19 E N 0.208 120.438 120.200 0.051 0.000 2.072 19 E HA -0.135 4.216 4.350 0.002 0.000 0.190 19 E C 1.919 178.570 176.600 0.085 0.000 0.982 19 E CA 0.972 57.407 56.400 0.059 0.000 0.803 19 E CB -0.277 29.452 29.700 0.049 0.000 0.755 19 E HN 0.263 nan 8.360 nan 0.000 0.453 20 F N 1.598 121.551 119.950 0.004 0.000 2.134 20 F HA -0.213 4.315 4.527 0.002 0.000 0.299 20 F C 2.186 178.045 175.800 0.100 0.000 1.097 20 F CA 1.010 59.029 58.000 0.032 0.000 1.264 20 F CB -0.091 38.907 39.000 -0.002 0.000 1.001 20 F HN -0.219 nan 8.300 nan 0.000 0.479 21 V N 0.699 120.797 119.914 0.305 0.000 2.343 21 V HA -0.369 3.753 4.120 0.002 0.000 0.247 21 V C 2.254 178.498 176.094 0.251 0.000 1.051 21 V CA 2.315 64.829 62.300 0.357 0.000 1.036 21 V CB -1.050 31.000 31.823 0.379 0.000 0.654 21 V HN 0.533 nan 8.190 nan 0.000 0.451 22 N N -0.023 118.760 118.700 0.138 0.000 2.043 22 N HA -0.175 4.566 4.740 0.002 0.000 0.193 22 N C 1.811 177.325 175.510 0.007 0.000 1.037 22 N CA 1.725 54.830 53.050 0.092 0.000 0.851 22 N CB -0.033 38.486 38.487 0.053 0.000 1.027 22 N HN 0.303 nan 8.380 nan 0.000 0.422 23 V N 0.372 120.222 119.914 -0.107 0.000 2.295 23 V HA -0.225 3.896 4.120 0.002 0.000 0.246 23 V C 1.976 177.880 176.094 -0.317 0.000 1.049 23 V CA 1.720 63.891 62.300 -0.214 0.000 1.024 23 V CB -0.968 30.677 31.823 -0.295 0.000 0.648 23 V HN 0.409 nan 8.190 nan 0.000 0.447 24 Y N 0.221 120.152 120.300 -0.614 0.000 2.070 24 Y HA -0.320 4.232 4.550 0.002 0.000 0.280 24 Y C 2.388 177.934 175.900 -0.591 0.000 1.148 24 Y CA 2.117 59.788 58.100 -0.715 0.000 1.125 24 Y CB -0.504 37.453 38.460 -0.839 0.000 0.975 24 Y HN 0.304 nan 8.280 nan 0.000 0.492 25 Y N -0.991 119.253 120.300 -0.094 0.000 2.373 25 Y HA -0.157 4.394 4.550 0.002 0.000 0.293 25 Y C 2.571 178.364 175.900 -0.179 0.000 1.129 25 Y CA 1.404 59.379 58.100 -0.209 0.000 1.226 25 Y CB -0.667 37.763 38.460 -0.050 0.000 1.000 25 Y HN 0.058 nan 8.280 nan 0.000 0.549 26 T N -0.896 113.646 114.554 -0.020 0.000 2.708 26 T HA -0.168 4.184 4.350 0.002 0.000 0.266 26 T C 1.919 176.551 174.700 -0.113 0.000 1.037 26 T CA 2.023 64.102 62.100 -0.034 0.000 1.146 26 T CB -0.487 68.359 68.868 -0.036 0.000 0.865 26 T HN 0.346 nan 8.240 nan 0.000 0.435 27 T N 2.074 116.499 114.554 -0.214 0.000 2.777 27 T HA -0.077 4.275 4.350 0.002 0.000 0.266 27 T C 1.997 176.519 174.700 -0.297 0.000 1.040 27 T CA 1.389 63.338 62.100 -0.252 0.000 1.141 27 T CB -0.367 68.309 68.868 -0.320 0.000 0.868 27 T HN 0.216 nan 8.240 nan 0.000 0.444 28 M N 1.853 121.186 119.600 -0.445 0.000 2.108 28 M HA -0.126 4.356 4.480 0.002 0.000 0.261 28 M C 1.239 177.439 176.300 -0.167 0.000 1.066 28 M CA 1.743 56.782 55.300 -0.434 0.000 1.107 28 M CB -0.426 31.802 32.600 -0.619 0.000 1.356 28 M HN -0.030 nan 8.290 nan 0.000 0.406 29 D N -0.382 119.974 120.400 -0.074 0.000 2.183 29 D HA -0.011 4.630 4.640 0.002 0.000 0.205 29 D C 1.499 177.788 176.300 -0.019 0.000 0.962 29 D CA 1.171 55.176 54.000 0.009 0.000 0.849 29 D CB -0.016 40.828 40.800 0.073 0.000 0.978 29 D HN 0.489 nan 8.370 nan 0.000 0.488 30 K N -0.686 119.688 120.400 -0.043 0.000 2.402 30 K HA 0.261 4.582 4.320 0.002 0.000 0.204 30 K C 0.590 177.160 176.600 -0.049 0.000 1.056 30 K CA -0.103 56.163 56.287 -0.036 0.000 1.069 30 K CB 1.503 33.988 32.500 -0.025 0.000 0.888 30 K HN -0.216 nan 8.250 nan 0.000 0.546 31 R N 0.915 121.368 120.500 -0.078 0.000 2.533 31 R HA 0.165 4.506 4.340 0.002 0.000 0.268 31 R C 0.550 176.791 176.300 -0.099 0.000 1.303 31 R CA -0.124 55.931 56.100 -0.076 0.000 1.429 31 R CB -0.147 30.107 30.300 -0.077 0.000 1.361 31 R HN -0.146 nan 8.270 nan 0.000 0.745 32 R N 0.623 121.066 120.500 -0.094 0.000 2.140 32 R HA -0.111 4.231 4.340 0.002 0.000 0.250 32 R C 1.028 177.289 176.300 -0.066 0.000 1.150 32 R CA 2.142 58.178 56.100 -0.108 0.000 0.966 32 R CB -0.012 30.254 30.300 -0.058 0.000 0.869 32 R HN 0.323 nan 8.270 nan 0.000 0.445 33 R N -0.565 119.916 120.500 -0.032 0.000 2.293 33 R HA -0.088 4.253 4.340 0.002 0.000 0.219 33 R C 1.568 177.868 176.300 0.000 0.000 1.091 33 R CA 0.966 57.064 56.100 -0.003 0.000 1.004 33 R CB -0.258 30.039 30.300 -0.005 0.000 0.865 33 R HN 0.196 nan 8.270 nan 0.000 0.469 34 L N 0.069 121.273 121.223 -0.031 0.000 2.554 34 L HA 0.085 4.426 4.340 0.002 0.000 0.225 34 L C 1.632 178.486 176.870 -0.027 0.000 1.104 34 L CA 0.641 55.466 54.840 -0.025 0.000 0.866 34 L CB 0.047 42.077 42.059 -0.047 0.000 1.047 34 L HN 0.030 nan 8.230 nan 0.000 0.468 35 L N -0.260 120.917 121.223 -0.078 0.000 2.043 35 L HA -0.232 4.109 4.340 0.002 0.000 0.212 35 L C 2.691 179.661 176.870 0.167 0.000 1.075 35 L CA 2.225 56.989 54.840 -0.127 0.000 0.752 35 L CB -0.674 41.112 42.059 -0.454 0.000 0.891 35 L HN 0.546 nan 8.230 nan 0.000 0.432 36 S N -1.233 114.625 115.700 0.264 0.000 2.469 36 S HA -0.199 4.272 4.470 0.002 0.000 0.238 36 S C 2.009 176.782 174.600 0.289 0.000 0.998 36 S CA 0.813 59.208 58.200 0.325 0.000 0.957 36 S CB -0.675 62.628 63.200 0.171 0.000 0.764 36 S HN 0.522 nan 8.310 nan 0.000 0.514 37 R N 0.473 121.086 120.500 0.188 0.000 2.280 37 R HA 0.255 4.597 4.340 0.002 0.000 0.207 37 R C 1.437 177.840 176.300 0.170 0.000 1.043 37 R CA 0.633 56.819 56.100 0.142 0.000 1.006 37 R CB -0.375 29.971 30.300 0.075 0.000 0.885 37 R HN 0.468 nan 8.270 nan 0.000 0.467 38 L N -0.273 121.086 121.223 0.227 0.000 2.591 38 L HA 0.083 4.424 4.340 0.002 0.000 0.228 38 L C -0.068 176.897 176.870 0.159 0.000 1.133 38 L CA 0.185 55.145 54.840 0.200 0.000 0.880 38 L CB -0.031 42.107 42.059 0.131 0.000 1.033 38 L HN 0.047 nan 8.230 nan 0.000 0.450 39 Y N -0.615 119.772 120.300 0.145 0.000 2.457 39 Y HA 0.418 4.970 4.550 0.002 0.000 0.333 39 Y C 0.703 176.641 175.900 0.064 0.000 1.119 39 Y CA -1.147 57.017 58.100 0.107 0.000 1.143 39 Y CB 1.034 39.575 38.460 0.136 0.000 1.230 39 Y HN -0.174 nan 8.280 nan 0.000 0.469 40 M N 0.972 120.689 119.600 0.196 0.000 2.226 40 M HA 0.127 4.609 4.480 0.002 0.000 0.324 40 M C 1.532 177.898 176.300 0.111 0.000 1.112 40 M CA 0.257 55.623 55.300 0.110 0.000 1.176 40 M CB 0.637 33.276 32.600 0.066 0.000 1.430 40 M HN 1.017 nan 8.290 nan 0.000 0.462 41 G N 0.678 109.517 108.800 0.065 0.000 2.442 41 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 41 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 41 G C 1.185 176.103 174.900 0.031 0.000 1.141 41 G CA 1.553 46.678 45.100 0.043 0.000 0.763 41 G HN 0.792 nan 8.290 nan 0.000 0.554 42 T N -1.663 112.911 114.554 0.034 0.000 3.107 42 T HA 0.613 4.965 4.350 0.002 0.000 0.249 42 T C 1.164 175.886 174.700 0.037 0.000 1.096 42 T CA 0.462 62.576 62.100 0.023 0.000 1.012 42 T CB 0.148 69.027 68.868 0.018 0.000 0.977 42 T HN 0.413 nan 8.240 nan 0.000 0.527 43 A N 2.253 125.117 122.820 0.075 0.000 2.507 43 A HA 0.511 4.832 4.320 0.002 0.000 0.235 43 A C 0.855 178.479 177.584 0.068 0.000 1.070 43 A CA 0.095 52.205 52.037 0.121 0.000 0.768 43 A CB -0.113 19.056 19.000 0.281 0.000 1.011 43 A HN 0.725 nan 8.150 nan 0.000 0.502 44 T N -1.003 113.600 114.554 0.082 0.000 2.916 44 T HA 0.646 4.998 4.350 0.002 0.000 0.292 44 T C -0.826 173.917 174.700 0.072 0.000 1.064 44 T CA -0.687 61.425 62.100 0.021 0.000 1.011 44 T CB 1.342 70.216 68.868 0.009 0.000 1.152 44 T HN 1.464 nan 8.240 nan 0.000 0.510 45 L N 1.195 122.416 121.223 -0.003 0.000 2.438 45 L HA 0.741 5.082 4.340 0.002 0.000 0.270 45 L C -1.519 175.362 176.870 0.019 0.000 0.972 45 L CA -0.741 54.138 54.840 0.065 0.000 0.831 45 L CB 2.154 44.226 42.059 0.021 0.000 1.273 45 L HN 0.642 nan 8.230 nan 0.000 0.405 46 V N 4.807 124.781 119.914 0.100 0.000 2.294 46 V HA 0.256 4.378 4.120 0.002 0.000 0.272 46 V C -1.026 175.171 176.094 0.170 0.000 1.027 46 V CA -0.173 62.171 62.300 0.073 0.000 0.823 46 V CB 0.804 32.650 31.823 0.038 0.000 1.030 46 V HN 0.850 nan 8.190 nan 0.000 0.457 47 W N 6.397 127.675 121.300 -0.036 0.000 2.283 47 W HA 0.442 5.103 4.660 0.002 0.000 0.317 47 W C 0.877 177.443 176.519 0.079 0.000 1.042 47 W CA -0.504 56.891 57.345 0.085 0.000 1.348 47 W CB 0.475 29.942 29.460 0.011 0.000 1.216 47 W HN 0.725 nan 8.180 nan 0.000 0.404 48 N N 4.492 123.052 118.700 -0.233 0.000 2.714 48 N HA -0.226 4.516 4.740 0.002 0.000 0.252 48 N C 0.902 176.303 175.510 -0.181 0.000 1.014 48 N CA 1.959 54.820 53.050 -0.315 0.000 0.735 48 N CB -1.190 37.066 38.487 -0.384 0.000 0.924 48 N HN 1.114 nan 8.380 nan 0.000 0.540 49 G N -0.798 107.903 108.800 -0.164 0.000 2.179 49 G HA2 -0.310 3.652 3.960 0.002 0.000 0.260 49 G HA3 -0.310 3.652 3.960 0.002 0.000 0.260 49 G C -0.099 174.790 174.900 -0.019 0.000 0.977 49 G CA 0.289 45.310 45.100 -0.132 0.000 0.641 49 G HN 0.533 nan 8.290 nan 0.000 0.533 50 N N 1.050 119.788 118.700 0.063 0.000 2.424 50 N HA 0.578 5.319 4.740 0.002 0.000 0.271 50 N C 0.131 175.640 175.510 -0.003 0.000 0.985 50 N CA 0.443 53.535 53.050 0.069 0.000 0.921 50 N CB 1.712 40.304 38.487 0.174 0.000 1.149 50 N HN 0.557 nan 8.380 nan 0.000 0.492 51 A N 2.325 125.123 122.820 -0.038 0.000 2.328 51 A HA 0.470 4.792 4.320 0.002 0.000 0.284 51 A C -0.001 177.495 177.584 -0.146 0.000 1.160 51 A CA -0.381 51.612 52.037 -0.074 0.000 0.818 51 A CB 0.412 19.384 19.000 -0.046 0.000 1.087 51 A HN 0.415 nan 8.150 nan 0.000 0.504 52 V N 2.809 122.591 119.914 -0.221 0.000 2.444 52 V HA 0.465 4.587 4.120 0.002 0.000 0.294 52 V C -0.013 175.953 176.094 -0.213 0.000 1.022 52 V CA -0.378 61.740 62.300 -0.303 0.000 0.850 52 V CB 1.628 33.087 31.823 -0.607 0.000 0.992 52 V HN 0.876 nan 8.190 nan 0.000 0.426 53 S N 2.964 118.569 115.700 -0.158 0.000 2.473 53 S HA 0.884 5.356 4.470 0.002 0.000 0.307 53 S C 0.245 174.780 174.600 -0.108 0.000 1.094 53 S CA -0.085 58.050 58.200 -0.109 0.000 1.070 53 S CB 1.598 64.757 63.200 -0.069 0.000 1.019 53 S HN 1.683 nan 8.310 nan 0.000 0.480 54 G N 1.906 110.653 108.800 -0.088 0.000 2.895 54 G HA2 -0.162 3.799 3.960 0.002 0.000 0.686 54 G HA3 -0.162 3.799 3.960 0.002 0.000 0.686 54 G C 0.183 175.017 174.900 -0.109 0.000 1.108 54 G CA -0.111 44.945 45.100 -0.074 0.000 0.761 54 G HN 0.679 nan 8.290 nan 0.000 0.611 55 Q N 0.120 119.880 119.800 -0.067 0.000 2.152 55 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 55 Q C 2.236 178.178 176.000 -0.096 0.000 0.985 55 Q CA 2.191 57.952 55.803 -0.071 0.000 0.863 55 Q CB -0.035 28.706 28.738 0.006 0.000 0.904 55 Q HN 0.712 nan 8.270 nan 0.000 0.422 56 E N -0.097 120.058 120.200 -0.075 0.000 2.047 56 E HA -0.113 4.239 4.350 0.002 0.000 0.191 56 E C 2.130 178.666 176.600 -0.107 0.000 0.987 56 E CA 1.287 57.644 56.400 -0.071 0.000 0.799 56 E CB -0.261 29.409 29.700 -0.050 0.000 0.752 56 E HN 0.259 nan 8.360 nan 0.000 0.449 57 S N 1.084 116.707 115.700 -0.129 0.000 2.402 57 S HA -0.036 4.435 4.470 0.002 0.000 0.229 57 S C 2.159 176.611 174.600 -0.248 0.000 1.021 57 S CA 0.530 58.639 58.200 -0.153 0.000 0.974 57 S CB -0.151 62.961 63.200 -0.147 0.000 0.800 57 S HN 0.153 nan 8.310 nan 0.000 0.484 58 L N 0.840 121.849 121.223 -0.356 0.000 2.056 58 L HA -0.093 4.249 4.340 0.002 0.000 0.207 58 L C 2.733 179.190 176.870 -0.689 0.000 1.078 58 L CA 1.183 55.611 54.840 -0.686 0.000 0.749 58 L CB -0.597 41.014 42.059 -0.747 0.000 0.901 58 L HN 0.325 nan 8.230 nan 0.000 0.433 59 S N -0.133 115.391 115.700 -0.294 0.000 2.359 59 S HA -0.239 4.232 4.470 0.002 0.000 0.224 59 S C 1.849 176.398 174.600 -0.086 0.000 1.035 59 S CA 1.735 59.882 58.200 -0.088 0.000 1.018 59 S CB -0.109 63.073 63.200 -0.030 0.000 0.876 59 S HN 0.434 nan 8.310 nan 0.000 0.448 60 E N -0.522 119.611 120.200 -0.112 0.000 2.110 60 E HA -0.096 4.255 4.350 0.002 0.000 0.193 60 E C 1.733 178.268 176.600 -0.108 0.000 0.988 60 E CA 1.265 57.614 56.400 -0.085 0.000 0.804 60 E CB -0.262 29.395 29.700 -0.072 0.000 0.745 60 E HN 0.655 nan 8.360 nan 0.000 0.458 61 F N 0.414 120.159 119.950 -0.342 0.000 2.102 61 F HA -0.170 4.358 4.527 0.002 0.000 0.298 61 F C 1.687 177.317 175.800 -0.283 0.000 1.105 61 F CA 1.477 59.238 58.000 -0.398 0.000 1.239 61 F CB -0.254 38.388 39.000 -0.598 0.000 0.991 61 F HN -0.033 nan 8.300 nan 0.000 0.474 62 F N 0.978 120.852 119.950 -0.125 0.000 2.171 62 F HA -0.189 4.339 4.527 0.002 0.000 0.300 62 F C 2.497 178.181 175.800 -0.192 0.000 1.090 62 F CA 0.959 58.852 58.000 -0.179 0.000 1.293 62 F CB -0.587 38.365 39.000 -0.081 0.000 1.013 62 F HN 0.140 nan 8.300 nan 0.000 0.486 63 E N 0.601 120.818 120.200 0.029 0.000 2.274 63 E HA -0.220 4.131 4.350 0.002 0.000 0.194 63 E C 2.129 178.676 176.600 -0.089 0.000 0.996 63 E CA 0.881 57.269 56.400 -0.020 0.000 0.840 63 E CB -0.474 29.215 29.700 -0.017 0.000 0.772 63 E HN 0.509 nan 8.360 nan 0.000 0.491 64 M N 1.149 120.642 119.600 -0.178 0.000 2.132 64 M HA 0.028 4.509 4.480 0.002 0.000 0.263 64 M C 0.596 176.731 176.300 -0.275 0.000 1.065 64 M CA 0.772 55.931 55.300 -0.236 0.000 1.122 64 M CB 0.066 32.470 32.600 -0.327 0.000 1.365 64 M HN 0.069 nan 8.290 nan 0.000 0.411 65 L N 2.005 123.002 121.223 -0.376 0.000 2.483 65 L HA 0.136 4.477 4.340 0.002 0.000 0.276 65 L C -2.003 174.832 176.870 -0.058 0.000 1.213 65 L CA -1.729 52.921 54.840 -0.318 0.000 0.843 65 L CB -0.347 41.496 42.059 -0.359 0.000 1.107 65 L HN 0.104 nan 8.230 nan 0.000 0.487 66 P HA 0.060 nan 4.420 nan 0.000 0.271 66 P C -0.605 176.837 177.300 0.238 0.000 1.244 66 P CA -0.332 62.855 63.100 0.145 0.000 0.793 66 P CB 0.473 32.287 31.700 0.191 0.000 0.984 67 S N -0.073 115.710 115.700 0.137 0.000 2.573 67 S HA 0.319 4.790 4.470 0.002 0.000 0.277 67 S C 0.338 174.974 174.600 0.060 0.000 1.346 67 S CA -0.089 58.162 58.200 0.085 0.000 1.034 67 S CB -0.267 62.958 63.200 0.042 0.000 0.879 67 S HN 0.603 nan 8.310 nan 0.000 0.528 68 S N 0.669 116.352 115.700 -0.027 0.000 2.632 68 S HA 0.690 5.161 4.470 0.002 0.000 0.289 68 S C -1.154 173.380 174.600 -0.110 0.000 1.115 68 S CA -0.981 57.087 58.200 -0.220 0.000 0.889 68 S CB 1.998 64.996 63.200 -0.337 0.000 1.116 68 S HN 0.732 nan 8.310 nan 0.000 0.486 69 E N 0.638 120.712 120.200 -0.210 0.000 2.409 69 E HA 0.475 4.826 4.350 0.002 0.000 0.259 69 E C -1.944 174.580 176.600 -0.125 0.000 0.932 69 E CA -0.508 55.848 56.400 -0.074 0.000 0.809 69 E CB 0.619 30.278 29.700 -0.069 0.000 1.341 69 E HN 0.537 nan 8.360 nan 0.000 0.405 70 F N 2.100 122.032 119.950 -0.030 0.000 2.399 70 F HA 0.382 4.910 4.527 0.002 0.000 0.334 70 F C 0.435 176.256 175.800 0.035 0.000 1.097 70 F CA -0.379 57.632 58.000 0.019 0.000 1.076 70 F CB 1.804 40.829 39.000 0.042 0.000 1.162 70 F HN 0.327 nan 8.300 nan 0.000 0.495 71 Q N 4.487 124.427 119.800 0.234 0.000 2.347 71 Q HA 0.337 4.679 4.340 0.002 0.000 0.265 71 Q C -1.327 174.754 176.000 0.134 0.000 1.024 71 Q CA -0.542 55.344 55.803 0.139 0.000 0.731 71 Q CB 1.256 30.044 28.738 0.084 0.000 1.245 71 Q HN 0.445 nan 8.270 nan 0.000 0.472 72 I N 2.886 123.496 120.570 0.067 0.000 2.331 72 I HA 0.189 4.361 4.170 0.002 0.000 0.292 72 I C 1.237 177.350 176.117 -0.007 0.000 0.998 72 I CA 0.074 61.374 61.300 -0.001 0.000 1.267 72 I CB 1.146 39.109 38.000 -0.062 0.000 1.386 72 I HN 0.625 nan 8.210 nan 0.000 0.476 73 S N 4.269 119.945 115.700 -0.040 0.000 2.593 73 S HA 0.278 4.750 4.470 0.002 0.000 0.235 73 S C 0.264 174.836 174.600 -0.046 0.000 1.059 73 S CA -0.212 57.966 58.200 -0.036 0.000 0.953 73 S CB 0.553 63.728 63.200 -0.040 0.000 0.897 73 S HN 0.314 nan 8.310 nan 0.000 0.507 74 V N 1.990 121.862 119.914 -0.071 0.000 2.577 74 V HA 0.699 4.820 4.120 0.002 0.000 0.303 74 V C -1.140 174.917 176.094 -0.061 0.000 1.042 74 V CA -0.633 61.627 62.300 -0.067 0.000 0.872 74 V CB 1.791 33.561 31.823 -0.089 0.000 0.998 74 V HN 0.224 nan 8.190 nan 0.000 0.423 75 V N 3.278 123.168 119.914 -0.041 0.000 2.686 75 V HA 0.655 4.776 4.120 0.002 0.000 0.306 75 V C -1.171 174.896 176.094 -0.045 0.000 1.065 75 V CA -0.351 61.928 62.300 -0.036 0.000 0.894 75 V CB 2.182 34.006 31.823 0.002 0.000 1.004 75 V HN 0.967 nan 8.190 nan 0.000 0.424 76 D N 2.448 122.809 120.400 -0.064 0.000 2.581 76 D HA 0.865 5.506 4.640 0.002 0.000 0.232 76 D C -0.975 175.280 176.300 -0.076 0.000 1.143 76 D CA -0.083 53.881 54.000 -0.060 0.000 0.881 76 D CB 2.342 43.109 40.800 -0.055 0.000 1.500 76 D HN 0.928 nan 8.370 nan 0.000 0.458 77 C N 0.349 119.610 119.300 -0.065 0.000 3.311 77 C HA 0.893 5.354 4.460 0.002 0.000 0.325 77 C C -1.698 173.261 174.990 -0.052 0.000 1.352 77 C CA -0.647 58.325 59.018 -0.075 0.000 1.308 77 C CB 1.154 28.836 27.740 -0.095 0.000 1.619 77 C HN 0.633 nan 8.230 nan 0.000 0.469 78 Q N 0.953 120.728 119.800 -0.042 0.000 2.391 78 Q HA 0.592 4.933 4.340 0.002 0.000 0.279 78 Q C -2.990 173.010 176.000 0.000 0.000 1.028 78 Q CA -1.456 54.342 55.803 -0.009 0.000 0.836 78 Q CB 3.150 31.904 28.738 0.025 0.000 1.414 78 Q HN 0.685 nan 8.270 nan 0.000 0.397 79 P HA 0.086 nan 4.420 nan 0.000 0.276 79 P C -0.476 176.857 177.300 0.054 0.000 1.230 79 P CA -0.185 62.934 63.100 0.031 0.000 0.776 79 P CB 0.920 32.624 31.700 0.006 0.000 0.888 80 V N 4.554 124.500 119.914 0.054 0.000 2.530 80 V HA 0.043 4.164 4.120 0.002 0.000 0.282 80 V C 1.234 177.355 176.094 0.045 0.000 1.048 80 V CA -0.410 61.929 62.300 0.064 0.000 0.997 80 V CB -0.196 31.667 31.823 0.067 0.000 0.987 80 V HN 0.656 nan 8.190 nan 0.000 0.477 81 H N 4.024 123.092 119.070 -0.004 0.000 3.001 81 H HA -0.028 4.530 4.556 0.002 0.000 0.334 81 H C 0.863 176.169 175.328 -0.037 0.000 1.034 81 H CA 0.262 56.291 56.048 -0.031 0.000 1.420 81 H CB 0.939 30.686 29.762 -0.025 0.000 1.405 81 H HN 0.733 nan 8.280 nan 0.000 0.593 82 D N 3.628 123.860 120.400 -0.279 0.000 2.190 82 D HA -0.199 4.442 4.640 0.002 0.000 0.200 82 D C 1.677 178.042 176.300 0.109 0.000 0.992 82 D CA 1.242 55.189 54.000 -0.088 0.000 0.854 82 D CB 0.017 40.712 40.800 -0.175 0.000 0.936 82 D HN 0.741 nan 8.370 nan 0.000 0.462 83 E N 0.144 120.569 120.200 0.376 0.000 2.204 83 E HA -0.110 4.242 4.350 0.002 0.000 0.194 83 E C 1.890 178.553 176.600 0.104 0.000 0.989 83 E CA 0.839 57.360 56.400 0.202 0.000 0.824 83 E CB 0.116 29.890 29.700 0.124 0.000 0.756 83 E HN 0.205 nan 8.360 nan 0.000 0.477 84 A N 0.195 123.084 122.820 0.116 0.000 1.935 84 A HA -0.034 4.287 4.320 0.002 0.000 0.214 84 A C 1.524 179.138 177.584 0.050 0.000 1.178 84 A CA 1.314 53.388 52.037 0.062 0.000 0.640 84 A CB 0.057 19.094 19.000 0.062 0.000 0.825 84 A HN 0.290 nan 8.150 nan 0.000 0.447 85 T N -1.780 112.806 114.554 0.053 0.000 3.410 85 T HA 0.523 4.874 4.350 0.002 0.000 0.328 85 T C -3.154 171.563 174.700 0.027 0.000 1.567 85 T CA -1.984 60.138 62.100 0.036 0.000 1.626 85 T CB 0.856 69.746 68.868 0.038 0.000 0.939 85 T HN -0.046 nan 8.240 nan 0.000 0.656 86 P HA 0.176 nan 4.420 nan 0.000 0.264 86 P C 0.568 177.875 177.300 0.012 0.000 1.183 86 P CA 0.645 63.757 63.100 0.020 0.000 0.763 86 P CB 0.344 32.056 31.700 0.020 0.000 0.807 87 S N -0.266 115.440 115.700 0.010 0.000 3.521 87 S HA -0.256 4.216 4.470 0.002 0.000 0.328 87 S C 0.145 174.746 174.600 0.002 0.000 1.165 87 S CA 1.080 59.285 58.200 0.007 0.000 0.941 87 S CB -1.762 61.440 63.200 0.004 0.000 0.951 87 S HN 0.799 nan 8.310 nan 0.000 0.539 88 Q N 0.325 120.129 119.800 0.006 0.000 2.269 88 Q HA 0.341 4.682 4.340 0.002 0.000 0.263 88 Q C -1.210 174.801 176.000 0.019 0.000 0.983 88 Q CA -0.359 55.443 55.803 -0.001 0.000 0.777 88 Q CB 1.446 30.184 28.738 0.001 0.000 1.273 88 Q HN 0.244 nan 8.270 nan 0.000 0.440 89 T N 3.732 118.293 114.554 0.012 0.000 2.737 89 T HA 0.335 4.687 4.350 0.002 0.000 0.296 89 T C -0.103 174.677 174.700 0.133 0.000 0.922 89 T CA 0.115 62.266 62.100 0.085 0.000 1.079 89 T CB 0.387 69.305 68.868 0.082 0.000 0.892 89 T HN 0.652 nan 8.240 nan 0.000 0.514 90 T N -0.018 114.650 114.554 0.190 0.000 2.916 90 T HA 0.776 5.128 4.350 0.002 0.000 0.292 90 T C -0.776 174.059 174.700 0.225 0.000 1.055 90 T CA -0.814 61.425 62.100 0.232 0.000 1.009 90 T CB 1.596 70.537 68.868 0.121 0.000 1.118 90 T HN 0.262 nan 8.240 nan 0.000 0.497 91 V N 2.179 122.205 119.914 0.186 0.000 2.686 91 V HA 0.531 4.653 4.120 0.002 0.000 0.306 91 V C -0.816 175.288 176.094 0.018 0.000 1.065 91 V CA -0.954 61.374 62.300 0.047 0.000 0.894 91 V CB 1.705 33.453 31.823 -0.125 0.000 1.004 91 V HN 1.004 nan 8.190 nan 0.000 0.424 92 L N 6.697 127.918 121.223 -0.003 0.000 2.305 92 L HA 0.714 5.056 4.340 0.002 0.000 0.281 92 L C -0.510 176.308 176.870 -0.087 0.000 1.085 92 L CA 0.411 55.236 54.840 -0.024 0.000 0.813 92 L CB 1.385 43.434 42.059 -0.016 0.000 1.157 92 L HN 0.455 nan 8.230 nan 0.000 0.436 93 V N 5.709 125.519 119.914 -0.173 0.000 2.540 93 V HA 0.624 4.746 4.120 0.002 0.000 0.302 93 V C -0.559 175.290 176.094 -0.408 0.000 1.035 93 V CA -0.637 61.482 62.300 -0.302 0.000 0.873 93 V CB 1.889 33.466 31.823 -0.410 0.000 0.992 93 V HN 0.676 nan 8.190 nan 0.000 0.428 94 V N 3.093 122.847 119.914 -0.266 0.000 2.540 94 V HA 0.835 4.956 4.120 0.002 0.000 0.302 94 V C -0.863 175.130 176.094 -0.169 0.000 1.035 94 V CA -0.581 61.590 62.300 -0.215 0.000 0.873 94 V CB 1.547 33.291 31.823 -0.132 0.000 0.992 94 V HN 0.656 nan 8.190 nan 0.000 0.428 95 I N 4.323 124.812 120.570 -0.135 0.000 2.689 95 I HA 0.766 4.938 4.170 0.002 0.000 0.299 95 I C -0.390 175.618 176.117 -0.182 0.000 1.059 95 I CA -0.266 60.990 61.300 -0.072 0.000 1.055 95 I CB 2.091 40.163 38.000 0.120 0.000 1.243 95 I HN 0.935 nan 8.210 nan 0.000 0.425 96 C N 3.828 122.958 119.300 -0.283 0.000 2.698 96 C HA 0.996 5.457 4.460 0.002 0.000 0.309 96 C C 0.096 174.766 174.990 -0.533 0.000 1.186 96 C CA 0.307 59.029 59.018 -0.493 0.000 1.474 96 C CB 0.428 27.996 27.740 -0.287 0.000 2.020 96 C HN 1.077 nan 8.230 nan 0.000 0.474 97 G N 2.650 110.952 108.800 -0.830 0.000 2.435 97 G HA2 0.663 4.624 3.960 0.002 0.000 0.296 97 G HA3 0.663 4.624 3.960 0.002 0.000 0.296 97 G C -1.050 173.759 174.900 -0.151 0.000 1.240 97 G CA 0.368 45.258 45.100 -0.351 0.000 0.872 97 G HN 1.636 nan 8.290 nan 0.000 0.480 98 S N -1.972 113.864 115.700 0.228 0.000 2.599 98 S HA 0.859 5.330 4.470 0.002 0.000 0.294 98 S C -1.224 173.543 174.600 0.278 0.000 1.094 98 S CA -0.491 57.882 58.200 0.288 0.000 0.931 98 S CB 1.929 65.196 63.200 0.112 0.000 1.093 98 S HN 2.014 nan 8.310 nan 0.000 0.488 99 V N 0.674 120.641 119.914 0.088 0.000 2.932 99 V HA 0.713 4.834 4.120 0.002 0.000 0.307 99 V C -1.727 174.217 176.094 -0.250 0.000 1.147 99 V CA -0.652 61.404 62.300 -0.407 0.000 0.951 99 V CB 2.103 33.277 31.823 -1.081 0.000 1.031 99 V HN 1.125 nan 8.190 nan 0.000 0.426 100 K N 5.491 125.681 120.400 -0.351 0.000 2.483 100 K HA 0.550 4.871 4.320 0.002 0.000 0.256 100 K C -1.703 174.754 176.600 -0.238 0.000 0.961 100 K CA -0.457 55.727 56.287 -0.171 0.000 0.873 100 K CB 1.031 33.476 32.500 -0.092 0.000 1.107 100 K HN 0.578 nan 8.250 nan 0.000 0.432 101 F N 2.291 122.236 119.950 -0.009 0.000 2.394 101 F HA 0.158 4.686 4.527 0.003 0.000 0.340 101 F C 0.788 176.599 175.800 0.018 0.000 1.105 101 F CA -0.536 57.483 58.000 0.031 0.000 1.124 101 F CB 1.199 40.264 39.000 0.107 0.000 1.145 101 F HN 0.536 nan 8.300 nan 0.000 0.505 102 E N 1.721 122.030 120.200 0.181 0.000 2.558 102 E HA 0.293 4.644 4.350 0.002 0.000 0.255 102 E C 0.879 177.545 176.600 0.110 0.000 0.968 102 E CA 1.225 57.689 56.400 0.106 0.000 0.939 102 E CB 0.097 29.845 29.700 0.080 0.000 0.921 102 E HN 0.767 nan 8.360 nan 0.000 0.477 103 G N 3.545 112.389 108.800 0.073 0.000 2.179 103 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 103 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 103 G C -0.423 174.510 174.900 0.056 0.000 0.990 103 G CA 0.084 45.219 45.100 0.058 0.000 0.646 103 G HN 0.898 nan 8.290 nan 0.000 0.517 104 N N -0.838 117.902 118.700 0.067 0.000 2.708 104 N HA 0.567 5.309 4.740 0.002 0.000 0.257 104 N C -0.487 175.042 175.510 0.031 0.000 1.373 104 N CA -0.723 52.353 53.050 0.044 0.000 0.843 104 N CB 0.791 39.308 38.487 0.049 0.000 1.503 104 N HN 0.484 nan 8.380 nan 0.000 0.504 105 K N -0.685 119.717 120.400 0.003 0.000 2.180 105 K HA 0.130 4.452 4.320 0.002 0.000 0.251 105 K C -0.300 176.294 176.600 -0.009 0.000 1.014 105 K CA -0.719 55.565 56.287 -0.005 0.000 0.913 105 K CB 0.872 33.362 32.500 -0.015 0.000 1.008 105 K HN 0.654 nan 8.250 nan 0.000 0.490 106 Q N 1.620 121.416 119.800 -0.008 0.000 2.337 106 Q HA 0.002 4.343 4.340 0.002 0.000 0.270 106 Q C -0.789 175.213 176.000 0.003 0.000 1.002 106 Q CA -0.088 55.713 55.803 -0.004 0.000 0.888 106 Q CB 0.616 29.352 28.738 -0.003 0.000 1.222 106 Q HN 0.753 nan 8.270 nan 0.000 0.400 107 R N 2.154 122.675 120.500 0.035 0.000 2.774 107 R HA 0.467 4.809 4.340 0.002 0.000 0.272 107 R C -1.404 175.012 176.300 0.193 0.000 1.000 107 R CA -0.966 55.168 56.100 0.057 0.000 0.906 107 R CB 1.098 31.363 30.300 -0.059 0.000 1.227 107 R HN 0.454 nan 8.270 nan 0.000 0.468 108 D N 1.635 122.139 120.400 0.173 0.000 2.329 108 D HA 0.433 5.075 4.640 0.002 0.000 0.246 108 D C -0.190 176.305 176.300 0.325 0.000 1.111 108 D CA 0.219 54.329 54.000 0.183 0.000 0.941 108 D CB 0.988 41.815 40.800 0.045 0.000 1.169 108 D HN 0.438 nan 8.370 nan 0.000 0.441 109 F N -1.295 118.723 119.950 0.113 0.000 2.711 109 F HA 0.581 5.110 4.527 0.002 0.000 0.313 109 F C -1.596 174.156 175.800 -0.079 0.000 1.141 109 F CA -1.110 56.882 58.000 -0.013 0.000 0.941 109 F CB 1.322 40.296 39.000 -0.043 0.000 1.349 109 F HN 0.033 nan 8.300 nan 0.000 0.464 110 N N 0.791 119.388 118.700 -0.171 0.000 2.260 110 N HA 0.493 5.235 4.740 0.002 0.000 0.293 110 N C -2.047 173.484 175.510 0.035 0.000 1.058 110 N CA -0.785 52.156 53.050 -0.180 0.000 0.824 110 N CB 2.326 40.728 38.487 -0.141 0.000 1.551 110 N HN 0.780 nan 8.380 nan 0.000 0.475 111 Q N 1.294 121.189 119.800 0.159 0.000 2.379 111 Q HA 0.558 4.900 4.340 0.002 0.000 0.278 111 Q C -1.982 174.038 176.000 0.033 0.000 1.068 111 Q CA -0.849 55.113 55.803 0.264 0.000 0.816 111 Q CB 1.738 30.885 28.738 0.682 0.000 1.387 111 Q HN 0.805 nan 8.270 nan 0.000 0.413 112 N N 1.385 120.085 118.700 0.001 0.000 2.324 112 N HA 0.708 5.450 4.740 0.002 0.000 0.285 112 N C -1.462 174.015 175.510 -0.055 0.000 1.076 112 N CA -0.600 52.345 53.050 -0.175 0.000 0.864 112 N CB 1.327 39.758 38.487 -0.093 0.000 1.632 112 N HN 0.411 nan 8.380 nan 0.000 0.478 113 F N -1.059 118.885 119.950 -0.010 0.000 2.662 113 F HA 0.679 5.207 4.527 0.002 0.000 0.312 113 F C -1.451 174.301 175.800 -0.081 0.000 1.113 113 F CA -1.528 56.444 58.000 -0.046 0.000 0.951 113 F CB 1.127 40.061 39.000 -0.111 0.000 1.344 113 F HN 0.322 nan 8.300 nan 0.000 0.462 114 I N 3.183 123.894 120.570 0.235 0.000 2.339 114 I HA 0.385 4.556 4.170 0.002 0.000 0.290 114 I C -0.767 175.390 176.117 0.067 0.000 0.994 114 I CA -0.593 60.783 61.300 0.127 0.000 1.191 114 I CB 1.548 39.598 38.000 0.083 0.000 1.343 114 I HN 0.443 nan 8.210 nan 0.000 0.458 115 L N 5.218 126.475 121.223 0.057 0.000 2.357 115 L HA 0.504 4.845 4.340 0.002 0.000 0.273 115 L C 0.256 177.243 176.870 0.194 0.000 1.080 115 L CA -0.273 54.569 54.840 0.002 0.000 0.803 115 L CB 1.725 43.748 42.059 -0.060 0.000 1.174 115 L HN 0.506 nan 8.230 nan 0.000 0.443 116 T N 1.677 116.310 114.554 0.131 0.000 2.861 116 T HA 0.660 5.011 4.350 0.002 0.000 0.287 116 T C -0.528 174.050 174.700 -0.202 0.000 1.003 116 T CA -0.506 61.617 62.100 0.039 0.000 0.977 116 T CB 1.368 70.226 68.868 -0.017 0.000 0.996 116 T HN 0.660 nan 8.240 nan 0.000 0.448 117 A N 4.362 126.849 122.820 -0.555 0.000 2.362 117 A HA 0.539 4.861 4.320 0.002 0.000 0.276 117 A C 0.145 177.421 177.584 -0.512 0.000 1.153 117 A CA -0.392 51.023 52.037 -1.038 0.000 0.813 117 A CB 0.445 18.674 19.000 -1.284 0.000 1.081 117 A HN 0.669 nan 8.150 nan 0.000 0.507 118 Q N 2.342 121.875 119.800 -0.444 0.000 2.381 118 Q HA 0.526 4.867 4.340 0.002 0.000 0.263 118 Q C -0.245 175.626 176.000 -0.214 0.000 1.030 118 Q CA -0.354 55.304 55.803 -0.241 0.000 0.772 118 Q CB 1.356 30.001 28.738 -0.155 0.000 1.232 118 Q HN 0.873 nan 8.270 nan 0.000 0.476 119 A N 3.065 125.782 122.820 -0.172 0.000 2.406 119 A HA 0.649 4.970 4.320 0.002 0.000 0.243 119 A C -0.233 177.300 177.584 -0.085 0.000 1.082 119 A CA 0.405 52.367 52.037 -0.125 0.000 0.786 119 A CB 0.328 19.269 19.000 -0.097 0.000 1.029 119 A HN 0.918 nan 8.150 nan 0.000 0.495 120 S N 0.287 115.949 115.700 -0.062 0.000 2.655 120 S HA 0.561 5.032 4.470 0.002 0.000 0.266 120 S C -2.428 172.155 174.600 -0.028 0.000 1.149 120 S CA -0.554 57.621 58.200 -0.042 0.000 0.818 120 S CB 0.310 63.487 63.200 -0.039 0.000 1.130 120 S HN 0.335 nan 8.310 nan 0.000 0.476 121 P HA -0.172 nan 4.420 nan 0.000 0.214 121 P C 1.281 178.575 177.300 -0.010 0.000 1.172 121 P CA 2.333 65.425 63.100 -0.013 0.000 0.925 121 P CB -0.266 31.429 31.700 -0.009 0.000 0.793 122 S N -1.011 114.685 115.700 -0.007 0.000 2.154 122 S HA 0.081 4.552 4.470 0.002 0.000 0.201 122 S C 0.658 175.256 174.600 -0.003 0.000 1.305 122 S CA -0.451 57.748 58.200 -0.002 0.000 1.238 122 S CB -1.026 62.177 63.200 0.004 0.000 0.810 122 S HN 0.041 nan 8.310 nan 0.000 0.411 123 N N 0.569 119.273 118.700 0.007 0.000 2.381 123 N HA 0.253 4.995 4.740 0.002 0.000 0.254 123 N C -0.708 174.799 175.510 -0.005 0.000 1.264 123 N CA -0.180 52.879 53.050 0.014 0.000 0.942 123 N CB 0.217 38.729 38.487 0.041 0.000 1.190 123 N HN 0.416 nan 8.380 nan 0.000 0.495 124 T N 0.936 115.481 114.554 -0.015 0.000 2.916 124 T HA 0.136 4.488 4.350 0.002 0.000 0.303 124 T C -0.063 174.581 174.700 -0.092 0.000 1.025 124 T CA -0.210 61.825 62.100 -0.109 0.000 1.142 124 T CB 0.535 69.300 68.868 -0.171 0.000 0.947 124 T HN 0.061 nan 8.240 nan 0.000 0.544 125 V N 4.115 123.926 119.914 -0.171 0.000 2.417 125 V HA 0.363 4.485 4.120 0.002 0.000 0.291 125 V C -0.737 175.254 176.094 -0.171 0.000 1.024 125 V CA -0.962 61.301 62.300 -0.060 0.000 0.861 125 V CB 1.142 32.955 31.823 -0.018 0.000 0.985 125 V HN 0.842 nan 8.190 nan 0.000 0.436 126 W N 4.549 125.875 121.300 0.044 0.000 2.390 126 W HA 0.655 5.317 4.660 0.002 0.000 0.312 126 W C 0.249 176.734 176.519 -0.057 0.000 1.123 126 W CA -0.490 56.839 57.345 -0.027 0.000 1.202 126 W CB 1.059 30.490 29.460 -0.049 0.000 1.251 126 W HN 0.320 nan 8.180 nan 0.000 0.511 127 K N 3.047 123.466 120.400 0.031 0.000 2.435 127 K HA 0.537 4.859 4.320 0.002 0.000 0.251 127 K C -0.736 175.720 176.600 -0.240 0.000 0.954 127 K CA -1.189 55.062 56.287 -0.060 0.000 0.820 127 K CB 2.450 34.955 32.500 0.007 0.000 1.292 127 K HN 0.307 nan 8.250 nan 0.000 0.436 128 I N 2.103 122.440 120.570 -0.389 0.000 2.471 128 I HA -0.010 4.162 4.170 0.002 0.000 0.286 128 I C 0.975 177.015 176.117 -0.128 0.000 1.079 128 I CA 0.292 61.318 61.300 -0.457 0.000 1.398 128 I CB 1.254 38.718 38.000 -0.893 0.000 1.403 128 I HN 0.827 nan 8.210 nan 0.000 0.530 129 A N 4.374 127.165 122.820 -0.048 0.000 2.063 129 A HA 0.188 4.510 4.320 0.002 0.000 0.211 129 A C 0.895 178.527 177.584 0.080 0.000 1.177 129 A CA 0.357 52.413 52.037 0.033 0.000 0.759 129 A CB 0.343 19.358 19.000 0.026 0.000 0.857 129 A HN 0.594 nan 8.150 nan 0.000 0.468 130 S N -0.587 115.167 115.700 0.089 0.000 2.536 130 S HA 0.538 5.010 4.470 0.002 0.000 0.271 130 S C -2.452 172.263 174.600 0.191 0.000 1.134 130 S CA -0.644 57.634 58.200 0.131 0.000 0.897 130 S CB 1.690 64.948 63.200 0.097 0.000 1.094 130 S HN 0.253 nan 8.310 nan 0.000 0.473 131 D N 1.185 121.733 120.400 0.246 0.000 2.732 131 D HA 0.648 5.289 4.640 0.002 0.000 0.229 131 D C -1.606 174.865 176.300 0.285 0.000 1.152 131 D CA -0.183 54.021 54.000 0.340 0.000 0.854 131 D CB 2.102 43.195 40.800 0.488 0.000 1.590 131 D HN 0.614 nan 8.370 nan 0.000 0.468 132 C N 4.358 123.839 119.300 0.301 0.000 2.642 132 C HA 0.786 5.247 4.460 0.002 0.000 0.344 132 C C -1.846 173.324 174.990 0.300 0.000 1.110 132 C CA -0.747 58.409 59.018 0.230 0.000 1.298 132 C CB -0.489 27.320 27.740 0.115 0.000 1.827 132 C HN 0.486 nan 8.230 nan 0.000 0.467 133 F N 6.074 126.089 119.950 0.107 0.000 2.556 133 F HA 0.834 5.362 4.527 0.002 0.000 0.314 133 F C -0.480 175.187 175.800 -0.222 0.000 1.106 133 F CA -0.363 57.667 58.000 0.049 0.000 0.911 133 F CB 0.973 40.069 39.000 0.159 0.000 1.190 133 F HN 0.762 nan 8.300 nan 0.000 0.448 134 R N 6.001 125.999 120.500 -0.837 0.000 2.535 134 R HA 0.382 4.724 4.340 0.002 0.000 0.274 134 R C -1.885 174.066 176.300 -0.582 0.000 1.090 134 R CA -0.595 55.110 56.100 -0.658 0.000 0.930 134 R CB 1.196 31.291 30.300 -0.341 0.000 1.223 134 R HN 0.695 nan 8.270 nan 0.000 0.441 135 F N 3.141 122.967 119.950 -0.205 0.000 2.471 135 F HA 0.064 4.592 4.527 0.002 0.000 0.353 135 F C 1.813 177.689 175.800 0.127 0.000 1.113 135 F CA -0.001 58.013 58.000 0.023 0.000 1.262 135 F CB 1.220 40.309 39.000 0.149 0.000 1.146 135 F HN 0.514 nan 8.300 nan 0.000 0.578 136 Q N 1.072 121.046 119.800 0.291 0.000 2.226 136 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 136 Q C 0.493 176.593 176.000 0.167 0.000 0.975 136 Q CA 1.250 57.166 55.803 0.188 0.000 0.866 136 Q CB -0.111 28.682 28.738 0.093 0.000 0.915 136 Q HN 0.629 nan 8.270 nan 0.000 0.440 137 D N -0.778 119.717 120.400 0.158 0.000 2.772 137 D HA -0.053 4.588 4.640 0.002 0.000 0.272 137 D C 1.047 177.344 176.300 -0.005 0.000 1.314 137 D CA -0.530 53.468 54.000 -0.003 0.000 0.835 137 D CB -0.802 39.979 40.800 -0.032 0.000 1.080 137 D HN 0.382 nan 8.370 nan 0.000 0.482 138 W N 0.652 122.028 121.300 0.128 0.000 2.350 138 W HA -0.075 4.586 4.660 0.002 0.000 0.289 138 W C 1.031 177.605 176.519 0.091 0.000 1.215 138 W CA 1.075 58.517 57.345 0.161 0.000 1.236 138 W CB -1.070 28.471 29.460 0.135 0.000 1.130 138 W HN 0.148 nan 8.180 nan 0.000 0.541 139 A N 1.096 123.280 122.820 -1.061 0.000 2.121 139 A HA -0.040 4.281 4.320 0.002 0.000 0.218 139 A C 1.486 178.852 177.584 -0.363 0.000 1.154 139 A CA 1.455 52.899 52.037 -0.989 0.000 0.679 139 A CB -0.774 17.523 19.000 -1.172 0.000 0.795 139 A HN 0.365 nan 8.150 nan 0.000 0.458 140 S N 0.000 115.558 115.700 -0.236 0.000 2.498 140 S HA 0.000 4.471 4.470 0.002 0.000 0.327 140 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 140 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517