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 1l56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITP DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.783 176.300 -0.862 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.834 0.000 0.988 1 M CB 0.000 31.710 32.600 -1.483 0.000 1.302 2 N N 2.888 121.226 118.700 -0.605 0.000 2.571 2 N HA 0.504 5.243 4.740 -0.002 0.000 0.273 2 N C 0.045 175.396 175.510 -0.265 0.000 1.340 2 N CA -0.930 51.931 53.050 -0.316 0.000 0.789 2 N CB 0.684 39.121 38.487 -0.083 0.000 1.514 2 N HN 0.625 nan 8.380 nan 0.000 0.499 3 I N -0.139 120.347 120.570 -0.141 0.000 2.194 3 I HA -0.143 4.026 4.170 -0.002 0.000 0.246 3 I C 1.233 177.136 176.117 -0.357 0.000 1.093 3 I CA 1.539 62.693 61.300 -0.245 0.000 1.355 3 I CB -0.507 37.301 38.000 -0.321 0.000 1.046 3 I HN 0.627 nan 8.210 nan 0.000 0.413 4 F N 0.740 120.573 119.950 -0.196 0.000 2.171 4 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 4 F C 2.470 178.285 175.800 0.025 0.000 1.090 4 F CA 1.754 59.645 58.000 -0.180 0.000 1.293 4 F CB -0.631 38.230 39.000 -0.232 0.000 1.013 4 F HN 0.137 nan 8.300 nan 0.000 0.486 5 E N -0.276 119.978 120.200 0.089 0.000 2.152 5 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 5 E C 2.186 178.753 176.600 -0.055 0.000 0.983 5 E CA 0.926 57.331 56.400 0.009 0.000 0.818 5 E CB -0.210 29.421 29.700 -0.115 0.000 0.758 5 E HN 0.414 nan 8.360 nan 0.000 0.467 6 M N 0.561 120.051 119.600 -0.183 0.000 2.086 6 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 6 M C 1.993 178.248 176.300 -0.075 0.000 1.067 6 M CA 1.520 56.644 55.300 -0.292 0.000 1.116 6 M CB 0.056 32.434 32.600 -0.370 0.000 1.348 6 M HN 0.142 nan 8.290 nan 0.000 0.407 7 L N -0.326 120.876 121.223 -0.034 0.000 2.217 7 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 7 L C 2.521 179.409 176.870 0.031 0.000 1.107 7 L CA 0.740 55.575 54.840 -0.008 0.000 0.783 7 L CB -0.474 41.517 42.059 -0.114 0.000 0.919 7 L HN 0.317 nan 8.230 nan 0.000 0.442 8 R N 0.693 121.251 120.500 0.096 0.000 2.148 8 R HA -0.093 4.246 4.340 -0.002 0.000 0.227 8 R C 1.965 178.280 176.300 0.024 0.000 1.103 8 R CA 1.400 57.503 56.100 0.005 0.000 0.983 8 R CB -0.318 30.029 30.300 0.078 0.000 0.874 8 R HN 0.287 nan 8.270 nan 0.000 0.451 9 I N 0.201 120.819 120.570 0.080 0.000 2.286 9 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 9 I C 1.253 177.444 176.117 0.123 0.000 1.104 9 I CA 1.235 62.606 61.300 0.119 0.000 1.397 9 I CB -0.234 37.902 38.000 0.226 0.000 1.072 9 I HN 0.162 nan 8.210 nan 0.000 0.417 10 D N 0.489 120.987 120.400 0.164 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 10 D C 2.031 178.401 176.300 0.117 0.000 0.969 10 D CA 1.090 55.185 54.000 0.158 0.000 0.842 10 D CB 0.033 40.962 40.800 0.216 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.303 119.948 120.200 0.084 0.000 2.372 11 E HA 0.256 4.605 4.350 -0.002 0.000 0.201 11 E C 1.314 177.941 176.600 0.044 0.000 0.938 11 E CA 0.506 56.966 56.400 0.101 0.000 0.944 11 E CB 0.988 30.759 29.700 0.118 0.000 0.937 11 E HN 0.170 nan 8.360 nan 0.000 0.495 12 G N 1.645 110.438 108.800 -0.013 0.000 2.760 12 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.246 12 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.246 12 G C -1.039 173.811 174.900 -0.083 0.000 1.359 12 G CA -0.180 44.889 45.100 -0.052 0.000 0.861 12 G HN 0.164 nan 8.290 nan 0.000 0.541 13 L N -0.078 121.087 121.223 -0.096 0.000 2.439 13 L HA 0.882 5.221 4.340 -0.002 0.000 0.270 13 L C -0.147 176.663 176.870 -0.100 0.000 0.972 13 L CA -0.661 54.128 54.840 -0.085 0.000 0.836 13 L CB 1.664 43.681 42.059 -0.069 0.000 1.255 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.714 126.166 120.500 -0.081 0.000 2.538 14 R HA 0.465 4.804 4.340 -0.002 0.000 0.292 14 R C -0.135 176.184 176.300 0.030 0.000 1.008 14 R CA -0.698 55.345 56.100 -0.095 0.000 0.896 14 R CB 1.875 31.970 30.300 -0.342 0.000 1.187 14 R HN 0.720 nan 8.270 nan 0.000 0.440 15 L N 1.282 122.519 121.223 0.023 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.002 0.000 0.227 15 L C 0.399 177.309 176.870 0.065 0.000 1.127 15 L CA 0.426 55.292 54.840 0.044 0.000 0.884 15 L CB -0.084 41.987 42.059 0.020 0.000 1.065 15 L HN 0.352 nan 8.230 nan 0.000 0.457 16 K N 0.659 121.112 120.400 0.088 0.000 2.318 16 K HA 0.447 4.766 4.320 -0.002 0.000 0.249 16 K C -0.273 176.438 176.600 0.185 0.000 0.942 16 K CA -0.590 55.758 56.287 0.102 0.000 0.808 16 K CB 1.532 34.076 32.500 0.074 0.000 1.189 16 K HN -0.131 nan 8.250 nan 0.000 0.428 17 I N 4.747 125.410 120.570 0.155 0.000 2.993 17 I HA -0.042 4.127 4.170 -0.002 0.000 0.301 17 I C -0.033 176.272 176.117 0.315 0.000 1.229 17 I CA 0.693 62.108 61.300 0.192 0.000 1.435 17 I CB -0.097 37.948 38.000 0.075 0.000 1.328 17 I HN 0.710 nan 8.210 nan 0.000 0.584 18 Y N 3.752 124.157 120.300 0.175 0.000 2.705 18 Y HA 0.620 5.169 4.550 -0.002 0.000 0.332 18 Y C -1.497 174.509 175.900 0.178 0.000 1.221 18 Y CA -1.538 56.658 58.100 0.161 0.000 1.059 18 Y CB 1.061 39.578 38.460 0.094 0.000 1.298 18 Y HN 0.278 nan 8.280 nan 0.000 0.459 19 K N 2.252 122.753 120.400 0.168 0.000 2.206 19 K HA 0.244 4.563 4.320 -0.002 0.000 0.264 19 K C -1.070 175.539 176.600 0.016 0.000 0.967 19 K CA -0.927 55.322 56.287 -0.064 0.000 0.844 19 K CB 1.342 33.768 32.500 -0.123 0.000 1.099 19 K HN 0.796 nan 8.250 nan 0.000 0.441 20 D N 0.821 121.133 120.400 -0.147 0.000 2.414 20 D HA -0.062 4.577 4.640 -0.002 0.000 0.251 20 D C 1.158 177.455 176.300 -0.006 0.000 1.252 20 D CA -0.181 53.809 54.000 -0.017 0.000 0.999 20 D CB 0.531 41.294 40.800 -0.061 0.000 1.093 20 D HN 0.588 nan 8.370 nan 0.000 0.515 21 T N -1.938 112.634 114.554 0.029 0.000 2.737 21 T HA -0.206 4.143 4.350 -0.002 0.000 0.269 21 T C 1.201 175.840 174.700 -0.100 0.000 1.040 21 T CA 1.178 63.273 62.100 -0.009 0.000 1.142 21 T CB -0.355 68.525 68.868 0.020 0.000 0.861 21 T HN 0.454 nan 8.240 nan 0.000 0.456 22 E N 1.116 121.208 120.200 -0.180 0.000 2.511 22 E HA 0.180 4.529 4.350 -0.002 0.000 0.196 22 E C 1.756 177.956 176.600 -0.668 0.000 1.066 22 E CA 0.653 56.812 56.400 -0.402 0.000 0.871 22 E CB -0.241 29.183 29.700 -0.460 0.000 0.863 22 E HN 0.831 nan 8.360 nan 0.000 0.520 23 G N 0.786 109.305 108.800 -0.467 0.000 2.175 23 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 23 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 23 G C 0.027 174.664 174.900 -0.438 0.000 0.982 23 G CA 0.072 44.922 45.100 -0.417 0.000 0.641 23 G HN 0.308 nan 8.290 nan 0.000 0.527 24 Y N -0.512 119.661 120.300 -0.213 0.000 2.307 24 Y HA 0.544 5.093 4.550 -0.002 0.000 0.324 24 Y C 0.964 176.695 175.900 -0.282 0.000 1.238 24 Y CA -1.257 56.693 58.100 -0.250 0.000 1.280 24 Y CB 0.697 39.075 38.460 -0.137 0.000 1.248 24 Y HN 0.142 nan 8.280 nan 0.000 0.508 25 Y N 1.841 122.186 120.300 0.074 0.000 2.605 25 Y HA 0.111 4.659 4.550 -0.002 0.000 0.336 25 Y C 0.372 176.189 175.900 -0.138 0.000 1.111 25 Y CA 0.103 58.172 58.100 -0.053 0.000 1.422 25 Y CB 0.248 38.701 38.460 -0.011 0.000 1.193 25 Y HN 0.539 nan 8.280 nan 0.000 0.526 26 T N 4.975 119.432 114.554 -0.162 0.000 2.901 26 T HA 0.698 5.047 4.350 -0.002 0.000 0.293 26 T C -1.142 173.427 174.700 -0.219 0.000 1.084 26 T CA -0.758 61.155 62.100 -0.311 0.000 1.008 26 T CB 2.145 70.607 68.868 -0.678 0.000 1.170 26 T HN 0.508 nan 8.240 nan 0.000 0.509 27 I N -0.306 120.310 120.570 0.077 0.000 2.908 27 I HA 0.534 4.703 4.170 -0.002 0.000 0.300 27 I C 0.475 176.781 176.117 0.316 0.000 1.385 27 I CA 0.216 61.686 61.300 0.283 0.000 1.004 27 I CB 1.599 39.714 38.000 0.193 0.000 1.309 27 I HN 0.910 nan 8.210 nan 0.000 0.449 28 G N 5.325 114.285 108.800 0.266 0.000 2.531 28 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.274 28 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.274 28 G C -0.244 174.740 174.900 0.140 0.000 1.159 28 G CA 0.284 45.481 45.100 0.161 0.000 0.969 28 G HN 0.697 nan 8.290 nan 0.000 0.554 29 I N 2.636 123.244 120.570 0.063 0.000 2.417 29 I HA 0.497 4.666 4.170 -0.002 0.000 0.283 29 I C 1.335 177.546 176.117 0.156 0.000 1.121 29 I CA 0.913 62.164 61.300 -0.081 0.000 1.211 29 I CB 0.472 38.087 38.000 -0.641 0.000 1.492 29 I HN 1.860 nan 8.210 nan 0.000 0.522 30 G N 2.996 111.966 108.800 0.283 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G C 0.193 175.229 174.900 0.225 0.000 1.025 30 G CA 0.032 45.337 45.100 0.342 0.000 0.769 30 G HN 0.743 nan 8.290 nan 0.000 0.507 31 H N -0.298 118.855 119.070 0.138 0.000 2.969 31 H HA 0.508 5.063 4.556 -0.002 0.000 0.269 31 H C 0.770 176.097 175.328 -0.002 0.000 1.223 31 H CA -0.809 55.273 56.048 0.057 0.000 1.400 31 H CB 0.214 30.033 29.762 0.094 0.000 1.500 31 H HN 0.370 nan 8.280 nan 0.000 0.486 32 L N 5.476 126.465 121.223 -0.389 0.000 2.513 32 L HA 0.010 4.349 4.340 -0.002 0.000 0.272 32 L C -0.071 176.599 176.870 -0.332 0.000 1.187 32 L CA 0.568 55.234 54.840 -0.289 0.000 0.895 32 L CB 0.222 42.132 42.059 -0.248 0.000 1.147 32 L HN 0.840 nan 8.230 nan 0.000 0.483 33 L N 2.990 124.147 121.223 -0.110 0.000 2.189 33 L HA 0.236 4.575 4.340 -0.002 0.000 0.199 33 L C 0.779 177.624 176.870 -0.042 0.000 1.074 33 L CA 0.818 55.647 54.840 -0.018 0.000 0.783 33 L CB 0.004 42.102 42.059 0.065 0.000 0.955 33 L HN 0.789 nan 8.230 nan 0.000 0.460 34 T N -1.756 112.782 114.554 -0.027 0.000 2.957 34 T HA 0.206 4.555 4.350 -0.002 0.000 0.336 34 T C -0.416 174.209 174.700 -0.124 0.000 1.462 34 T CA -0.648 61.417 62.100 -0.059 0.000 1.073 34 T CB 1.542 70.418 68.868 0.013 0.000 1.319 34 T HN 0.013 nan 8.240 nan 0.000 0.485 35 K N 1.382 121.607 120.400 -0.292 0.000 2.404 35 K HA 0.185 4.504 4.320 -0.002 0.000 0.194 35 K C 0.883 177.399 176.600 -0.141 0.000 1.023 35 K CA -0.080 55.855 56.287 -0.586 0.000 1.094 35 K CB 0.345 32.379 32.500 -0.778 0.000 0.841 35 K HN 0.534 nan 8.250 nan 0.000 0.523 36 S N 1.499 117.191 115.700 -0.013 0.000 2.565 36 S HA 0.161 4.630 4.470 -0.002 0.000 0.276 36 S C -1.856 172.855 174.600 0.185 0.000 1.326 36 S CA -1.331 56.912 58.200 0.072 0.000 1.045 36 S CB 1.010 64.243 63.200 0.054 0.000 0.918 36 S HN -0.123 nan 8.310 nan 0.000 0.505 37 P HA 0.066 nan 4.420 nan 0.000 0.230 37 P C 0.256 177.740 177.300 0.307 0.000 1.158 37 P CA 0.402 63.612 63.100 0.184 0.000 0.769 37 P CB -0.012 31.750 31.700 0.104 0.000 0.807 38 S N 0.236 116.070 115.700 0.223 0.000 2.448 38 S HA 0.148 4.617 4.470 -0.002 0.000 0.279 38 S C 1.085 175.703 174.600 0.030 0.000 1.195 38 S CA -0.696 57.590 58.200 0.144 0.000 1.051 38 S CB -0.094 63.142 63.200 0.061 0.000 0.948 38 S HN -0.090 nan 8.310 nan 0.000 0.493 39 L N 5.959 127.127 121.223 -0.092 0.000 2.261 39 L HA -0.025 4.314 4.340 -0.002 0.000 0.216 39 L C 1.775 178.464 176.870 -0.301 0.000 1.114 39 L CA 1.790 56.334 54.840 -0.493 0.000 0.777 39 L CB -0.472 41.416 42.059 -0.285 0.000 0.910 39 L HN 0.654 nan 8.230 nan 0.000 0.440 40 N N -0.194 118.424 118.700 -0.136 0.000 2.300 40 N HA -0.005 4.734 4.740 -0.002 0.000 0.179 40 N C 1.842 177.305 175.510 -0.078 0.000 1.016 40 N CA 1.153 54.150 53.050 -0.089 0.000 0.876 40 N CB -0.122 38.338 38.487 -0.044 0.000 0.979 40 N HN 0.509 nan 8.380 nan 0.000 0.432 41 A N 1.248 124.031 122.820 -0.062 0.000 1.908 41 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 41 A C 2.373 179.922 177.584 -0.058 0.000 1.181 41 A CA 1.920 53.937 52.037 -0.034 0.000 0.627 41 A CB -0.723 18.282 19.000 0.008 0.000 0.818 41 A HN 0.304 nan 8.150 nan 0.000 0.445 42 A N 0.063 122.801 122.820 -0.137 0.000 1.858 42 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 42 A C 2.064 179.578 177.584 -0.117 0.000 1.190 42 A CA 1.945 53.880 52.037 -0.170 0.000 0.617 42 A CB -0.485 18.230 19.000 -0.475 0.000 0.827 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.130 120.191 120.400 -0.133 0.000 2.283 43 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 43 K C 2.260 178.836 176.600 -0.041 0.000 1.048 43 K CA 1.112 57.353 56.287 -0.076 0.000 0.948 43 K CB -0.133 32.324 32.500 -0.073 0.000 0.742 43 K HN 0.441 nan 8.250 nan 0.000 0.458 44 S N 0.755 116.430 115.700 -0.041 0.000 2.362 44 S HA -0.100 4.369 4.470 -0.002 0.000 0.221 44 S C 1.802 176.396 174.600 -0.010 0.000 1.032 44 S CA 0.851 59.037 58.200 -0.023 0.000 0.973 44 S CB -0.012 63.174 63.200 -0.023 0.000 0.849 44 S HN 0.160 nan 8.310 nan 0.000 0.465 45 E N 1.148 121.344 120.200 -0.007 0.000 2.077 45 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 45 E C 2.078 178.695 176.600 0.027 0.000 0.989 45 E CA 0.854 57.262 56.400 0.013 0.000 0.800 45 E CB -0.698 29.012 29.700 0.016 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 1.995 123.228 121.223 0.018 0.000 1.970 46 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 46 L C 1.593 178.469 176.870 0.010 0.000 1.071 46 L CA 2.071 56.925 54.840 0.023 0.000 0.751 46 L CB -0.630 41.438 42.059 0.014 0.000 0.889 46 L HN -0.063 nan 8.230 nan 0.000 0.432 47 D N -0.437 119.964 120.400 0.001 0.000 2.178 47 D HA -0.227 4.412 4.640 -0.002 0.000 0.201 47 D C 2.112 178.413 176.300 0.002 0.000 0.980 47 D CA 1.518 55.517 54.000 -0.001 0.000 0.842 47 D CB -0.089 40.709 40.800 -0.004 0.000 0.948 47 D HN 0.529 nan 8.370 nan 0.000 0.472 48 K N 0.955 121.358 120.400 0.005 0.000 2.057 48 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 48 K C 1.993 178.600 176.600 0.011 0.000 1.050 48 K CA 1.379 57.670 56.287 0.008 0.000 0.935 48 K CB -0.059 32.447 32.500 0.010 0.000 0.715 48 K HN -0.012 nan 8.250 nan 0.000 0.439 49 A N 0.828 123.658 122.820 0.016 0.000 1.969 49 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 49 A C 1.948 179.523 177.584 -0.014 0.000 1.169 49 A CA 1.057 53.100 52.037 0.009 0.000 0.635 49 A CB -0.261 18.752 19.000 0.022 0.000 0.810 49 A HN 0.346 nan 8.150 nan 0.000 0.445 50 I N -1.736 118.827 120.570 -0.012 0.000 3.035 50 I HA 0.153 4.322 4.170 -0.002 0.000 0.271 50 I C 1.810 177.923 176.117 -0.006 0.000 1.190 50 I CA 1.163 62.454 61.300 -0.014 0.000 1.472 50 I CB -1.190 36.803 38.000 -0.012 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.489 111.287 108.800 -0.003 0.000 2.132 51 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.228 51 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.228 51 G C 0.421 175.320 174.900 -0.001 0.000 1.000 51 G CA 0.395 45.495 45.100 -0.001 0.000 0.693 51 G HN 0.574 nan 8.290 nan 0.000 0.515 52 R N -1.530 118.969 120.500 -0.002 0.000 2.764 52 R HA 0.555 4.894 4.340 -0.002 0.000 0.270 52 R C -1.133 175.166 176.300 -0.002 0.000 1.014 52 R CA -0.953 55.146 56.100 -0.002 0.000 0.904 52 R CB 0.444 30.743 30.300 -0.001 0.000 1.236 52 R HN 0.005 nan 8.270 nan 0.000 0.466 53 N N 0.470 119.169 118.700 -0.002 0.000 2.405 53 N HA 0.176 4.915 4.740 -0.002 0.000 0.260 53 N C -0.227 175.282 175.510 -0.002 0.000 1.152 53 N CA -0.212 52.836 53.050 -0.003 0.000 0.948 53 N CB 0.677 39.162 38.487 -0.003 0.000 1.111 53 N HN 0.543 nan 8.380 nan 0.000 0.485 54 C N 1.571 120.869 119.300 -0.003 0.000 2.791 54 C HA 0.286 4.745 4.460 -0.002 0.000 0.288 54 C C 0.792 175.782 174.990 -0.001 0.000 1.271 54 C CA -0.474 58.544 59.018 0.000 0.000 1.726 54 C CB -1.533 26.208 27.740 0.003 0.000 2.145 54 C HN 0.967 nan 8.230 nan 0.000 0.572 55 N N 0.588 119.285 118.700 -0.006 0.000 2.671 55 N HA -0.098 4.641 4.740 -0.002 0.000 0.261 55 N C 0.751 176.257 175.510 -0.006 0.000 1.053 55 N CA 1.290 54.334 53.050 -0.008 0.000 0.732 55 N CB -1.238 37.246 38.487 -0.004 0.000 0.887 55 N HN 0.973 nan 8.380 nan 0.000 0.546 56 G N -1.799 106.996 108.800 -0.009 0.000 2.196 56 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.268 56 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.268 56 G C 0.043 174.957 174.900 0.023 0.000 0.975 56 G CA 0.701 45.801 45.100 0.000 0.000 0.648 56 G HN 1.118 nan 8.290 nan 0.000 0.538 57 V N 1.600 121.526 119.914 0.020 0.000 2.709 57 V HA 0.758 4.877 4.120 -0.002 0.000 0.308 57 V C 0.376 176.484 176.094 0.023 0.000 1.062 57 V CA -0.452 61.864 62.300 0.027 0.000 0.901 57 V CB 1.921 33.756 31.823 0.020 0.000 1.003 57 V HN 0.714 nan 8.190 nan 0.000 0.425 58 I N 0.924 121.512 120.570 0.030 0.000 3.002 58 I HA 0.879 5.048 4.170 -0.002 0.000 0.310 58 I C 0.323 176.452 176.117 0.020 0.000 1.087 58 I CA -0.556 60.757 61.300 0.022 0.000 1.017 58 I CB 2.534 40.548 38.000 0.024 0.000 1.226 58 I HN 0.676 nan 8.210 nan 0.000 0.443 59 T N -0.116 114.447 114.554 0.014 0.000 2.847 59 T HA 0.461 4.810 4.350 -0.002 0.000 0.279 59 T C -1.946 172.763 174.700 0.015 0.000 0.984 59 T CA -1.494 60.612 62.100 0.012 0.000 0.988 59 T CB 1.162 70.034 68.868 0.007 0.000 1.040 59 T HN 0.480 nan 8.240 nan 0.000 0.528 60 P HA -0.026 nan 4.420 nan 0.000 0.215 60 P C 0.944 178.256 177.300 0.021 0.000 1.153 60 P CA 1.066 64.174 63.100 0.014 0.000 0.853 60 P CB -0.111 31.593 31.700 0.008 0.000 0.788 61 D N -0.602 119.807 120.400 0.015 0.000 2.123 61 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 61 D C 1.922 178.235 176.300 0.021 0.000 0.992 61 D CA 1.180 55.189 54.000 0.015 0.000 0.833 61 D CB -0.480 40.323 40.800 0.006 0.000 0.954 61 D HN 0.323 nan 8.370 nan 0.000 0.455 62 E N 0.101 120.311 120.200 0.017 0.000 2.072 62 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 62 E C 2.103 178.717 176.600 0.022 0.000 0.985 62 E CA 0.891 57.299 56.400 0.012 0.000 0.801 62 E CB -0.078 29.625 29.700 0.006 0.000 0.750 62 E HN 0.227 nan 8.360 nan 0.000 0.452 63 A N 1.195 124.035 122.820 0.034 0.000 1.933 63 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 63 A C 1.903 179.549 177.584 0.104 0.000 1.175 63 A CA 1.520 53.589 52.037 0.052 0.000 0.628 63 A CB -0.301 18.724 19.000 0.040 0.000 0.814 63 A HN 0.139 nan 8.150 nan 0.000 0.444 64 E N -0.849 119.413 120.200 0.104 0.000 2.158 64 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 64 E C 2.012 178.709 176.600 0.162 0.000 0.982 64 E CA 1.018 57.521 56.400 0.171 0.000 0.823 64 E CB -0.009 29.753 29.700 0.103 0.000 0.766 64 E HN 0.640 nan 8.360 nan 0.000 0.468 65 K N 0.773 121.226 120.400 0.089 0.000 2.097 65 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 65 K C 1.856 178.512 176.600 0.094 0.000 1.049 65 K CA 0.975 57.302 56.287 0.066 0.000 0.933 65 K CB -0.006 32.512 32.500 0.030 0.000 0.717 65 K HN 0.077 nan 8.250 nan 0.000 0.442 66 L N -0.033 121.241 121.223 0.084 0.000 2.093 66 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 66 L C 2.320 179.351 176.870 0.268 0.000 1.085 66 L CA 1.140 56.012 54.840 0.053 0.000 0.755 66 L CB -0.405 41.566 42.059 -0.148 0.000 0.904 66 L HN 0.257 nan 8.230 nan 0.000 0.435 67 F N 1.058 121.101 119.950 0.156 0.000 2.146 67 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 67 F C 2.209 178.202 175.800 0.323 0.000 1.096 67 F CA 1.477 59.641 58.000 0.273 0.000 1.275 67 F CB -0.012 39.133 39.000 0.243 0.000 1.008 67 F HN 0.160 nan 8.300 nan 0.000 0.480 68 N N -0.051 118.820 118.700 0.285 0.000 2.104 68 N HA -0.255 4.484 4.740 -0.002 0.000 0.190 68 N C 1.634 177.249 175.510 0.175 0.000 1.024 68 N CA 1.707 54.863 53.050 0.177 0.000 0.853 68 N CB -0.183 38.339 38.487 0.059 0.000 1.008 68 N HN 0.458 nan 8.380 nan 0.000 0.424 69 Q N 0.306 120.206 119.800 0.167 0.000 2.079 69 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 69 Q C 1.055 177.158 176.000 0.172 0.000 0.974 69 Q CA 1.052 56.938 55.803 0.139 0.000 0.840 69 Q CB 0.077 28.880 28.738 0.108 0.000 0.898 69 Q HN 0.393 nan 8.270 nan 0.000 0.430 70 D N 0.054 120.616 120.400 0.270 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 70 D C 1.973 178.463 176.300 0.317 0.000 0.978 70 D CA 0.836 55.023 54.000 0.312 0.000 0.833 70 D CB -0.120 40.953 40.800 0.455 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 0.951 121.026 119.914 0.268 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 71 V C 2.106 178.223 176.094 0.038 0.000 1.047 71 V CA 1.801 64.137 62.300 0.060 0.000 1.035 71 V CB -0.423 31.178 31.823 -0.371 0.000 0.658 71 V HN 0.093 nan 8.190 nan 0.000 0.452 72 D N 0.409 120.851 120.400 0.071 0.000 2.097 72 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 72 D C 2.110 178.432 176.300 0.036 0.000 0.989 72 D CA 1.618 55.648 54.000 0.051 0.000 0.827 72 D CB -0.172 40.669 40.800 0.068 0.000 0.966 72 D HN 0.356 nan 8.370 nan 0.000 0.456 73 A N 0.290 123.144 122.820 0.056 0.000 1.972 73 A HA 0.046 4.365 4.320 -0.002 0.000 0.219 73 A C 2.332 179.926 177.584 0.017 0.000 1.169 73 A CA 2.090 54.147 52.037 0.034 0.000 0.635 73 A CB -0.964 18.064 19.000 0.046 0.000 0.810 73 A HN 0.338 nan 8.150 nan 0.000 0.446 74 A N -0.458 122.390 122.820 0.046 0.000 1.877 74 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 74 A C 2.231 179.800 177.584 -0.025 0.000 1.186 74 A CA 1.797 53.857 52.037 0.039 0.000 0.620 74 A CB -0.990 18.093 19.000 0.138 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N 0.174 120.060 119.914 -0.046 0.000 2.295 75 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 75 V C 2.614 178.615 176.094 -0.155 0.000 1.049 75 V CA 2.288 64.510 62.300 -0.130 0.000 1.024 75 V CB -0.895 30.872 31.823 -0.092 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.173 120.623 120.500 -0.084 0.000 2.120 76 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 76 R C 2.442 178.697 176.300 -0.075 0.000 1.123 76 R CA 1.283 57.339 56.100 -0.073 0.000 0.975 76 R CB -0.730 29.549 30.300 -0.035 0.000 0.866 76 R HN 0.614 nan 8.270 nan 0.000 0.446 77 G N 1.304 110.064 108.800 -0.065 0.000 2.404 77 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.215 77 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.215 77 G C 1.442 176.296 174.900 -0.076 0.000 1.174 77 G CA 0.465 45.532 45.100 -0.055 0.000 0.780 77 G HN 0.140 nan 8.290 nan 0.000 0.537 78 I N 0.526 121.025 120.570 -0.118 0.000 2.163 78 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 78 I C 2.691 178.710 176.117 -0.163 0.000 1.085 78 I CA 0.790 61.999 61.300 -0.151 0.000 1.347 78 I CB -0.174 37.661 38.000 -0.275 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.119 120.981 121.223 -0.206 0.000 2.131 79 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 79 L C 2.433 179.260 176.870 -0.072 0.000 1.092 79 L CA 1.274 56.023 54.840 -0.152 0.000 0.759 79 L CB -0.491 41.475 42.059 -0.155 0.000 0.903 79 L HN 0.191 nan 8.230 nan 0.000 0.435 80 R N -0.705 119.759 120.500 -0.060 0.000 2.300 80 R HA 0.064 4.403 4.340 -0.002 0.000 0.199 80 R C 0.587 176.871 176.300 -0.027 0.000 0.920 80 R CA -0.162 55.917 56.100 -0.035 0.000 1.046 80 R CB 0.092 30.373 30.300 -0.032 0.000 0.984 80 R HN 0.230 nan 8.270 nan 0.000 0.493 81 N N 0.575 119.257 118.700 -0.032 0.000 2.419 81 N HA 0.081 4.820 4.740 -0.002 0.000 0.264 81 N C 0.355 175.861 175.510 -0.007 0.000 1.031 81 N CA 0.081 53.120 53.050 -0.018 0.000 0.951 81 N CB 1.770 40.244 38.487 -0.021 0.000 1.101 81 N HN 0.025 nan 8.380 nan 0.000 0.488 82 A N 4.118 126.937 122.820 -0.001 0.000 2.067 82 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 82 A C 1.905 179.495 177.584 0.011 0.000 1.158 82 A CA 1.310 53.350 52.037 0.005 0.000 0.661 82 A CB 0.037 19.039 19.000 0.004 0.000 0.801 82 A HN 0.694 nan 8.150 nan 0.000 0.452 83 K N -0.717 119.690 120.400 0.011 0.000 2.211 83 K HA 0.276 4.595 4.320 -0.002 0.000 0.201 83 K C 1.623 178.239 176.600 0.027 0.000 1.052 83 K CA 0.529 56.826 56.287 0.017 0.000 0.973 83 K CB -0.086 32.424 32.500 0.018 0.000 0.766 83 K HN 0.469 nan 8.250 nan 0.000 0.466 84 L N 0.197 121.434 121.223 0.025 0.000 2.168 84 L HA 0.026 4.365 4.340 -0.002 0.000 0.203 84 L C 2.327 179.238 176.870 0.069 0.000 1.078 84 L CA 0.755 55.619 54.840 0.040 0.000 0.780 84 L CB -0.316 41.753 42.059 0.017 0.000 0.939 84 L HN 0.074 nan 8.230 nan 0.000 0.451 85 K N 0.692 121.116 120.400 0.041 0.000 2.020 85 K HA -0.191 4.128 4.320 -0.002 0.000 0.212 85 K C -0.509 176.158 176.600 0.112 0.000 1.050 85 K CA 1.915 58.239 56.287 0.062 0.000 0.929 85 K CB -0.863 31.652 32.500 0.025 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 P HA -0.137 nan 4.420 nan 0.000 0.216 86 P C 1.551 178.903 177.300 0.087 0.000 1.150 86 P CA 1.129 64.271 63.100 0.070 0.000 0.837 86 P CB -0.059 31.667 31.700 0.042 0.000 0.786 87 V N -1.069 118.903 119.914 0.097 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.558 178.741 176.094 0.148 0.000 1.045 87 V CA 1.700 64.062 62.300 0.103 0.000 1.024 87 V CB -1.514 30.363 31.823 0.090 0.000 0.651 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.495 121.825 120.300 0.051 0.000 2.097 88 Y HA -0.284 4.265 4.550 -0.003 0.000 0.282 88 Y C 2.506 178.436 175.900 0.050 0.000 1.152 88 Y CA 2.181 60.313 58.100 0.054 0.000 1.136 88 Y CB -0.329 38.154 38.460 0.038 0.000 0.975 88 Y HN 0.310 nan 8.280 nan 0.000 0.498 89 D N -0.614 119.918 120.400 0.220 0.000 2.158 89 D HA -0.201 4.438 4.640 -0.002 0.000 0.197 89 D C 2.337 178.659 176.300 0.036 0.000 0.995 89 D CA 1.774 55.843 54.000 0.115 0.000 0.846 89 D CB -0.560 40.308 40.800 0.113 0.000 0.941 89 D HN 0.493 nan 8.370 nan 0.000 0.456 90 S N -0.491 115.237 115.700 0.046 0.000 2.522 90 S HA -0.000 4.469 4.470 -0.002 0.000 0.227 90 S C 1.056 175.686 174.600 0.051 0.000 0.986 90 S CA -0.106 58.121 58.200 0.044 0.000 0.929 90 S CB -0.174 63.056 63.200 0.050 0.000 0.769 90 S HN 0.103 nan 8.310 nan 0.000 0.529 91 L N 2.785 124.011 121.223 0.004 0.000 2.421 91 L HA 0.386 4.725 4.340 -0.002 0.000 0.263 91 L C 0.496 177.323 176.870 -0.072 0.000 1.122 91 L CA -0.978 53.865 54.840 0.004 0.000 0.804 91 L CB 0.483 42.516 42.059 -0.044 0.000 1.150 91 L HN 0.367 nan 8.230 nan 0.000 0.457 92 D N 0.956 121.316 120.400 -0.066 0.000 2.377 92 D HA 0.098 4.737 4.640 -0.002 0.000 0.245 92 D C 0.794 176.995 176.300 -0.164 0.000 1.196 92 D CA -0.150 53.788 54.000 -0.102 0.000 0.962 92 D CB 1.432 42.168 40.800 -0.107 0.000 1.127 92 D HN 0.576 nan 8.370 nan 0.000 0.471 93 A N 0.985 123.724 122.820 -0.135 0.000 1.917 93 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 93 A C 2.315 179.796 177.584 -0.171 0.000 1.182 93 A CA 1.885 53.847 52.037 -0.125 0.000 0.633 93 A CB -0.897 18.077 19.000 -0.042 0.000 0.819 93 A HN 0.456 nan 8.150 nan 0.000 0.448 94 V N -0.238 119.512 119.914 -0.274 0.000 2.283 94 V HA -0.226 3.893 4.120 -0.002 0.000 0.243 94 V C 2.569 178.346 176.094 -0.529 0.000 1.039 94 V CA 2.084 64.062 62.300 -0.538 0.000 1.016 94 V CB -0.827 30.529 31.823 -0.778 0.000 0.650 94 V HN 0.530 nan 8.190 nan 0.000 0.449 95 R N -0.157 120.097 120.500 -0.410 0.000 2.120 95 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 95 R C 2.504 178.669 176.300 -0.226 0.000 1.123 95 R CA 1.223 57.129 56.100 -0.324 0.000 0.975 95 R CB -0.378 29.829 30.300 -0.154 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N 0.149 120.507 120.500 -0.237 0.000 2.096 96 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 96 R C 2.447 178.690 176.300 -0.095 0.000 1.139 96 R CA 1.878 57.827 56.100 -0.252 0.000 0.952 96 R CB -0.596 29.424 30.300 -0.467 0.000 0.854 96 R HN 0.272 nan 8.270 nan 0.000 0.436 97 C N -0.076 119.136 119.300 -0.147 0.000 2.413 97 C HA -0.139 4.320 4.460 -0.002 0.000 0.277 97 C C 2.922 177.810 174.990 -0.170 0.000 1.265 97 C CA 0.770 59.728 59.018 -0.099 0.000 1.752 97 C CB -1.083 26.652 27.740 -0.009 0.000 1.998 97 C HN 0.622 nan 8.230 nan 0.000 0.489 98 A N -0.159 122.437 122.820 -0.374 0.000 1.902 98 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 98 A C 2.034 179.442 177.584 -0.295 0.000 1.181 98 A CA 1.632 53.330 52.037 -0.565 0.000 0.623 98 A CB -0.602 17.581 19.000 -1.362 0.000 0.818 98 A HN 0.488 nan 8.150 nan 0.000 0.443 99 L N -0.141 121.062 121.223 -0.034 0.000 2.056 99 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 99 L C 2.231 179.171 176.870 0.117 0.000 1.078 99 L CA 1.499 56.471 54.840 0.220 0.000 0.749 99 L CB -0.394 41.858 42.059 0.322 0.000 0.901 99 L HN 0.434 nan 8.230 nan 0.000 0.433 100 I N -0.401 120.230 120.570 0.103 0.000 2.208 100 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 100 I C 2.407 178.569 176.117 0.076 0.000 1.097 100 I CA 1.404 62.752 61.300 0.081 0.000 1.363 100 I CB -0.599 37.430 38.000 0.048 0.000 1.051 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.331 120.051 118.700 0.033 0.000 2.043 101 N HA -0.220 4.519 4.740 -0.002 0.000 0.193 101 N C 1.991 177.596 175.510 0.159 0.000 1.037 101 N CA 1.885 54.980 53.050 0.075 0.000 0.851 101 N CB -0.146 38.372 38.487 0.052 0.000 1.027 101 N HN 0.274 nan 8.380 nan 0.000 0.422 102 M N 0.169 119.811 119.600 0.070 0.000 2.082 102 M HA -0.173 4.306 4.480 -0.002 0.000 0.258 102 M C 2.249 178.524 176.300 -0.042 0.000 1.069 102 M CA 1.336 56.590 55.300 -0.076 0.000 1.102 102 M CB -0.295 32.150 32.600 -0.258 0.000 1.336 102 M HN -0.021 nan 8.290 nan 0.000 0.404 103 V N -0.318 119.607 119.914 0.019 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 103 V C 2.065 178.207 176.094 0.080 0.000 1.051 103 V CA 1.745 64.060 62.300 0.025 0.000 1.048 103 V CB -0.795 31.044 31.823 0.025 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.604 120.557 119.950 0.005 0.000 2.134 104 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 104 F C 2.572 178.405 175.800 0.055 0.000 1.097 104 F CA 2.349 60.374 58.000 0.042 0.000 1.264 104 F CB -0.117 38.926 39.000 0.071 0.000 1.001 104 F HN 0.102 nan 8.300 nan 0.000 0.479 105 Q N -0.054 119.905 119.800 0.266 0.000 2.096 105 Q HA -0.163 4.176 4.340 -0.002 0.000 0.197 105 Q C 1.998 178.035 176.000 0.063 0.000 0.964 105 Q CA 1.733 57.651 55.803 0.192 0.000 0.838 105 Q CB -0.040 28.874 28.738 0.292 0.000 0.906 105 Q HN 0.620 nan 8.270 nan 0.000 0.444 106 M N -1.817 117.787 119.600 0.007 0.000 2.306 106 M HA 0.336 4.815 4.480 -0.002 0.000 0.292 106 M C 0.298 176.581 176.300 -0.028 0.000 1.018 106 M CA 0.658 55.950 55.300 -0.013 0.000 1.007 106 M CB 1.228 33.790 32.600 -0.063 0.000 1.510 106 M HN 0.122 nan 8.290 nan 0.000 0.537 107 G N 2.091 110.862 108.800 -0.048 0.000 2.819 107 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.682 107 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.682 107 G C -0.068 174.811 174.900 -0.035 0.000 1.481 107 G CA 0.204 45.274 45.100 -0.049 0.000 0.904 107 G HN 0.644 nan 8.290 nan 0.000 0.563 108 E N -0.521 119.661 120.200 -0.030 0.000 2.085 108 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 108 E C 2.637 179.233 176.600 -0.007 0.000 0.994 108 E CA 2.163 58.550 56.400 -0.021 0.000 0.801 108 E CB -0.175 29.512 29.700 -0.022 0.000 0.743 108 E HN 0.647 nan 8.360 nan 0.000 0.453 109 T N -0.518 114.034 114.554 -0.003 0.000 2.708 109 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 109 T C 1.721 176.444 174.700 0.039 0.000 1.037 109 T CA 1.173 63.280 62.100 0.012 0.000 1.146 109 T CB -0.555 68.317 68.868 0.005 0.000 0.865 109 T HN 0.386 nan 8.240 nan 0.000 0.435 110 G N 0.879 109.705 108.800 0.043 0.000 2.408 110 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 110 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 110 G C 1.697 176.696 174.900 0.166 0.000 1.150 110 G CA 0.686 45.849 45.100 0.104 0.000 0.776 110 G HN 0.430 nan 8.290 nan 0.000 0.542 111 V N 1.553 121.476 119.914 0.015 0.000 2.358 111 V HA -0.080 4.039 4.120 -0.002 0.000 0.246 111 V C 3.263 179.401 176.094 0.073 0.000 1.047 111 V CA 1.803 64.056 62.300 -0.078 0.000 1.035 111 V CB -0.755 30.968 31.823 -0.168 0.000 0.658 111 V HN 0.438 nan 8.190 nan 0.000 0.452 112 A N 0.481 123.338 122.820 0.060 0.000 2.178 112 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 112 A C 2.192 179.834 177.584 0.096 0.000 1.157 112 A CA 1.477 53.553 52.037 0.065 0.000 0.689 112 A CB -0.799 18.221 19.000 0.034 0.000 0.787 112 A HN 0.562 nan 8.150 nan 0.000 0.465 113 G N -1.975 106.913 108.800 0.147 0.000 2.813 113 G HA2 0.137 4.096 3.960 -0.002 0.000 0.209 113 G HA3 0.137 4.096 3.960 -0.002 0.000 0.209 113 G C 0.439 175.387 174.900 0.080 0.000 1.150 113 G CA -0.116 45.040 45.100 0.094 0.000 0.785 113 G HN 0.452 nan 8.290 nan 0.000 0.535 114 F N 1.962 121.888 119.950 -0.040 0.000 2.733 114 F HA 0.197 4.722 4.527 -0.003 0.000 0.344 114 F C 1.968 177.742 175.800 -0.043 0.000 1.179 114 F CA -0.508 57.466 58.000 -0.043 0.000 1.316 114 F CB 0.154 39.111 39.000 -0.071 0.000 1.577 114 F HN -0.061 nan 8.300 nan 0.000 0.591 115 T N -0.095 114.497 114.554 0.063 0.000 2.624 115 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 115 T C 2.009 176.719 174.700 0.017 0.000 1.041 115 T CA 1.779 63.896 62.100 0.028 0.000 1.159 115 T CB -0.096 68.771 68.868 -0.001 0.000 0.863 115 T HN 0.392 nan 8.240 nan 0.000 0.434 116 N N 0.873 119.576 118.700 0.006 0.000 2.188 116 N HA -0.018 4.721 4.740 -0.002 0.000 0.184 116 N C 2.207 177.718 175.510 0.002 0.000 1.018 116 N CA 1.045 54.092 53.050 -0.005 0.000 0.858 116 N CB -0.494 37.983 38.487 -0.017 0.000 0.989 116 N HN 0.302 nan 8.380 nan 0.000 0.426 117 S N 1.471 117.195 115.700 0.039 0.000 2.368 117 S HA 0.035 4.504 4.470 -0.002 0.000 0.224 117 S C 2.189 176.769 174.600 -0.033 0.000 1.029 117 S CA 0.562 58.776 58.200 0.024 0.000 0.988 117 S CB -0.274 62.986 63.200 0.101 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.047 122.266 121.223 -0.006 0.000 2.012 118 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 118 L C 2.821 179.670 176.870 -0.036 0.000 1.073 118 L CA 1.376 56.200 54.840 -0.027 0.000 0.748 118 L CB -0.512 41.552 42.059 0.007 0.000 0.891 118 L HN 0.235 nan 8.230 nan 0.000 0.431 119 R N -0.024 120.459 120.500 -0.029 0.000 2.103 119 R HA -0.197 4.142 4.340 -0.002 0.000 0.242 119 R C 2.345 178.602 176.300 -0.072 0.000 1.142 119 R CA 1.833 57.908 56.100 -0.041 0.000 0.960 119 R CB -0.194 30.086 30.300 -0.033 0.000 0.858 119 R HN 0.346 nan 8.270 nan 0.000 0.439 120 M N 0.035 119.588 119.600 -0.079 0.000 2.175 120 M HA -0.152 4.327 4.480 -0.002 0.000 0.264 120 M C 2.202 178.402 176.300 -0.167 0.000 1.063 120 M CA 1.425 56.654 55.300 -0.117 0.000 1.119 120 M CB -0.163 32.385 32.600 -0.087 0.000 1.377 120 M HN 0.144 nan 8.290 nan 0.000 0.415 121 L N -0.304 120.848 121.223 -0.117 0.000 2.027 121 L HA -0.219 4.120 4.340 -0.002 0.000 0.206 121 L C 2.671 179.478 176.870 -0.106 0.000 1.074 121 L CA 1.387 56.187 54.840 -0.068 0.000 0.745 121 L CB -0.748 41.286 42.059 -0.041 0.000 0.898 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N -0.027 119.731 119.800 -0.069 0.000 2.197 122 Q HA -0.269 4.070 4.340 -0.002 0.000 0.207 122 Q C 1.898 177.825 176.000 -0.122 0.000 0.984 122 Q CA 1.603 57.373 55.803 -0.056 0.000 0.869 122 Q CB 0.043 28.761 28.738 -0.033 0.000 0.906 122 Q HN 0.605 nan 8.270 nan 0.000 0.426 123 Q N -0.439 119.249 119.800 -0.187 0.000 2.403 123 Q HA 0.037 4.376 4.340 -0.002 0.000 0.203 123 Q C -0.361 175.405 176.000 -0.390 0.000 0.932 123 Q CA 0.072 55.741 55.803 -0.223 0.000 0.945 123 Q CB 0.470 29.103 28.738 -0.175 0.000 1.045 123 Q HN 0.166 nan 8.270 nan 0.000 0.511 124 K N 0.395 120.400 120.400 -0.659 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.273 124 K C -0.576 175.168 176.600 -1.428 0.000 1.123 124 K CA 0.501 55.940 56.287 -1.412 0.000 0.800 124 K CB -1.318 30.683 32.500 -0.832 0.000 1.238 124 K HN 0.227 nan 8.250 nan 0.000 0.492 125 R N 0.402 120.386 120.500 -0.860 0.000 3.070 125 R HA 0.119 4.458 4.340 -0.002 0.000 0.252 125 R C 0.739 176.879 176.300 -0.267 0.000 1.370 125 R CA -0.345 55.466 56.100 -0.482 0.000 1.482 125 R CB -0.128 30.016 30.300 -0.261 0.000 1.220 125 R HN 0.272 nan 8.270 nan 0.000 0.622 126 W N 0.768 122.065 121.300 -0.005 0.000 2.333 126 W HA -0.198 4.462 4.660 -0.000 0.000 0.316 126 W C 1.235 177.762 176.519 0.015 0.000 1.215 126 W CA 0.476 57.827 57.345 0.010 0.000 1.278 126 W CB -0.056 29.418 29.460 0.024 0.000 1.154 126 W HN 0.389 nan 8.180 nan 0.000 0.486 127 D N 0.130 120.664 120.400 0.224 0.000 2.178 127 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 127 D C 1.755 178.102 176.300 0.077 0.000 0.980 127 D CA 1.539 55.617 54.000 0.129 0.000 0.842 127 D CB -0.318 40.535 40.800 0.087 0.000 0.948 127 D HN 0.191 nan 8.370 nan 0.000 0.472 128 E N 0.399 120.624 120.200 0.041 0.000 2.072 128 E HA 0.010 4.359 4.350 -0.002 0.000 0.190 128 E C 2.012 178.623 176.600 0.019 0.000 0.982 128 E CA 1.072 57.478 56.400 0.010 0.000 0.803 128 E CB -0.292 29.392 29.700 -0.026 0.000 0.755 128 E HN 0.232 nan 8.360 nan 0.000 0.453 129 A N 1.226 124.065 122.820 0.032 0.000 1.930 129 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 129 A C 2.377 180.000 177.584 0.064 0.000 1.175 129 A CA 1.615 53.668 52.037 0.028 0.000 0.627 129 A CB -0.850 18.154 19.000 0.007 0.000 0.815 129 A HN 0.274 nan 8.150 nan 0.000 0.443 130 A N -0.483 122.401 122.820 0.107 0.000 1.892 130 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 130 A C 2.231 179.852 177.584 0.061 0.000 1.188 130 A CA 2.002 54.113 52.037 0.123 0.000 0.631 130 A CB -1.021 18.060 19.000 0.135 0.000 0.822 130 A HN 0.419 nan 8.150 nan 0.000 0.447 131 V N 0.922 120.854 119.914 0.030 0.000 2.427 131 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 131 V C 2.447 178.531 176.094 -0.018 0.000 1.051 131 V CA 2.061 64.352 62.300 -0.014 0.000 1.048 131 V CB -0.848 30.971 31.823 -0.006 0.000 0.666 131 V HN 0.740 nan 8.190 nan 0.000 0.456 132 N N 0.064 118.774 118.700 0.017 0.000 2.171 132 N HA -0.079 4.660 4.740 -0.002 0.000 0.184 132 N C 1.931 177.495 175.510 0.090 0.000 1.021 132 N CA 1.101 54.169 53.050 0.030 0.000 0.854 132 N CB 0.011 38.516 38.487 0.030 0.000 0.994 132 N HN 0.401 nan 8.380 nan 0.000 0.426 133 L N 1.013 122.330 121.223 0.156 0.000 2.079 133 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 133 L C 2.496 179.566 176.870 0.333 0.000 1.081 133 L CA 1.222 56.268 54.840 0.343 0.000 0.752 133 L CB -0.364 41.919 42.059 0.375 0.000 0.896 133 L HN 0.185 nan 8.230 nan 0.000 0.433 134 A N -0.522 122.298 122.820 -0.001 0.000 2.121 134 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 134 A C 1.337 178.730 177.584 -0.319 0.000 1.154 134 A CA 0.873 52.594 52.037 -0.527 0.000 0.679 134 A CB -0.280 18.147 19.000 -0.956 0.000 0.795 134 A HN 0.279 nan 8.150 nan 0.000 0.458 135 K N 1.704 122.064 120.400 -0.067 0.000 2.502 135 K HA 0.257 4.576 4.320 -0.002 0.000 0.244 135 K C -0.658 175.982 176.600 0.068 0.000 1.249 135 K CA 0.242 56.528 56.287 -0.002 0.000 1.193 135 K CB -0.119 32.371 32.500 -0.017 0.000 1.674 135 K HN 0.506 nan 8.250 nan 0.000 0.302 136 S N -1.242 114.559 115.700 0.168 0.000 2.565 136 S HA 0.265 4.734 4.470 -0.002 0.000 0.269 136 S C 0.507 175.276 174.600 0.282 0.000 1.153 136 S CA -1.175 57.154 58.200 0.215 0.000 0.835 136 S CB 1.860 65.306 63.200 0.410 0.000 1.122 136 S HN 0.453 nan 8.310 nan 0.000 0.462 137 R N -0.214 120.423 120.500 0.229 0.000 2.105 137 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 137 R C 1.820 178.313 176.300 0.322 0.000 1.135 137 R CA 2.169 58.400 56.100 0.219 0.000 0.967 137 R CB -0.477 29.922 30.300 0.165 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.442 138 W N 0.651 122.092 121.300 0.236 0.000 2.317 138 W HA -0.319 4.341 4.660 -0.000 0.000 0.318 138 W C 1.932 178.587 176.519 0.227 0.000 1.227 138 W CA 2.036 59.532 57.345 0.251 0.000 1.269 138 W CB -1.032 28.642 29.460 0.358 0.000 1.155 138 W HN 0.198 nan 8.180 nan 0.000 0.484 139 Y N 1.490 121.852 120.300 0.103 0.000 2.200 139 Y HA -0.224 4.325 4.550 -0.001 0.000 0.290 139 Y C 2.226 178.060 175.900 -0.109 0.000 1.137 139 Y CA 2.702 60.685 58.100 -0.195 0.000 1.163 139 Y CB -0.983 37.460 38.460 -0.028 0.000 0.988 139 Y HN 0.007 nan 8.280 nan 0.000 0.518 140 N N -0.488 118.290 118.700 0.130 0.000 2.166 140 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 140 N C 1.662 177.140 175.510 -0.052 0.000 1.019 140 N CA 1.519 54.587 53.050 0.031 0.000 0.856 140 N CB -0.128 38.423 38.487 0.106 0.000 0.993 140 N HN 0.330 nan 8.380 nan 0.000 0.426 141 Q N -0.574 119.217 119.800 -0.015 0.000 2.137 141 Q HA 0.060 4.399 4.340 -0.002 0.000 0.198 141 Q C 0.360 176.309 176.000 -0.084 0.000 0.960 141 Q CA 1.072 56.861 55.803 -0.023 0.000 0.847 141 Q CB 0.000 28.766 28.738 0.046 0.000 0.915 141 Q HN 0.459 nan 8.270 nan 0.000 0.448 142 T N -2.194 112.258 114.554 -0.169 0.000 3.542 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.276 142 T C -2.376 172.093 174.700 -0.385 0.000 1.412 142 T CA -1.424 60.552 62.100 -0.207 0.000 1.664 142 T CB 1.365 70.154 68.868 -0.131 0.000 0.863 142 T HN -0.099 nan 8.240 nan 0.000 0.661 143 P HA -0.088 nan 4.420 nan 0.000 0.217 143 P C 1.097 178.115 177.300 -0.470 0.000 1.150 143 P CA 1.103 63.805 63.100 -0.664 0.000 0.832 143 P CB 0.093 31.421 31.700 -0.619 0.000 0.787 144 N N -0.265 118.261 118.700 -0.291 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 144 N C 2.102 177.497 175.510 -0.191 0.000 1.023 144 N CA 0.620 53.547 53.050 -0.205 0.000 0.852 144 N CB -0.371 38.030 38.487 -0.144 0.000 0.998 144 N HN 0.095 nan 8.380 nan 0.000 0.424 145 R N 1.303 121.698 120.500 -0.175 0.000 2.075 145 R HA -0.006 4.333 4.340 -0.002 0.000 0.232 145 R C 2.164 178.372 176.300 -0.154 0.000 1.126 145 R CA 1.285 57.324 56.100 -0.102 0.000 0.963 145 R CB -0.237 30.060 30.300 -0.005 0.000 0.858 145 R HN 0.151 nan 8.270 nan 0.000 0.435 146 A N 1.463 124.017 122.820 -0.442 0.000 1.883 146 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 146 A C 2.058 179.486 177.584 -0.260 0.000 1.186 146 A CA 1.784 53.335 52.037 -0.810 0.000 0.624 146 A CB -0.443 17.775 19.000 -1.303 0.000 0.822 146 A HN 0.397 nan 8.150 nan 0.000 0.444 147 K N -0.790 119.513 120.400 -0.162 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 147 K C 2.338 178.936 176.600 -0.002 0.000 1.049 147 K CA 1.379 57.668 56.287 0.004 0.000 0.933 147 K CB -0.168 32.311 32.500 -0.034 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.261 120.716 120.500 -0.074 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 148 R C 2.276 178.620 176.300 0.073 0.000 1.131 148 R CA 1.228 57.258 56.100 -0.118 0.000 0.960 148 R CB -0.386 29.670 30.300 -0.406 0.000 0.856 148 R HN 0.017 nan 8.270 nan 0.000 0.436 149 V N 1.309 121.324 119.914 0.169 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 149 V C 2.242 178.479 176.094 0.238 0.000 1.047 149 V CA 1.621 64.069 62.300 0.246 0.000 1.035 149 V CB -0.367 31.726 31.823 0.450 0.000 0.658 149 V HN 0.237 nan 8.190 nan 0.000 0.452 150 I N -0.022 120.741 120.570 0.321 0.000 2.179 150 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 150 I C 2.583 178.841 176.117 0.234 0.000 1.088 150 I CA 1.942 63.463 61.300 0.369 0.000 1.357 150 I CB -0.582 37.597 38.000 0.299 0.000 1.051 150 I HN 0.278 nan 8.210 nan 0.000 0.409 151 T N -0.113 114.518 114.554 0.129 0.000 2.759 151 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 151 T C 1.864 176.570 174.700 0.011 0.000 1.042 151 T CA 2.051 64.189 62.100 0.064 0.000 1.140 151 T CB -0.355 68.531 68.868 0.030 0.000 0.864 151 T HN 0.402 nan 8.240 nan 0.000 0.455 152 T N 1.237 115.779 114.554 -0.020 0.000 2.788 152 T HA 0.012 4.361 4.350 -0.002 0.000 0.268 152 T C 1.584 176.135 174.700 -0.248 0.000 1.044 152 T CA 1.001 62.988 62.100 -0.189 0.000 1.139 152 T CB -0.471 68.253 68.868 -0.240 0.000 0.867 152 T HN 0.409 nan 8.240 nan 0.000 0.454 153 F N 0.819 120.712 119.950 -0.096 0.000 2.206 153 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 153 F C 2.792 178.478 175.800 -0.190 0.000 1.090 153 F CA 0.603 58.526 58.000 -0.128 0.000 1.323 153 F CB -0.054 38.971 39.000 0.042 0.000 1.028 153 F HN -0.060 nan 8.300 nan 0.000 0.492 154 R N 0.127 120.702 120.500 0.124 0.000 2.073 154 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 154 R C 2.224 178.466 176.300 -0.096 0.000 1.134 154 R CA 2.070 58.221 56.100 0.085 0.000 0.952 154 R CB -0.397 29.966 30.300 0.106 0.000 0.850 154 R HN 0.350 nan 8.270 nan 0.000 0.433 155 T N -4.677 109.785 114.554 -0.153 0.000 3.023 155 T HA 0.185 4.534 4.350 -0.002 0.000 0.249 155 T C 1.310 175.823 174.700 -0.312 0.000 1.050 155 T CA 0.627 62.612 62.100 -0.192 0.000 1.088 155 T CB 0.686 69.489 68.868 -0.109 0.000 0.946 155 T HN 0.393 nan 8.240 nan 0.000 0.480 156 G N 1.655 110.216 108.800 -0.397 0.000 2.155 156 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.257 156 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.257 156 G C 0.265 174.933 174.900 -0.386 0.000 0.983 156 G CA 0.890 45.722 45.100 -0.447 0.000 0.676 156 G HN 1.292 nan 8.290 nan 0.000 0.528 157 T N -4.271 110.085 114.554 -0.331 0.000 2.926 157 T HA 0.577 4.926 4.350 -0.002 0.000 0.289 157 T C 0.347 174.872 174.700 -0.291 0.000 1.054 157 T CA -0.493 61.448 62.100 -0.265 0.000 1.015 157 T CB 1.373 70.185 68.868 -0.094 0.000 1.167 157 T HN 0.323 nan 8.240 nan 0.000 0.526 158 W N 0.552 121.849 121.300 -0.005 0.000 3.391 158 W HA 0.254 4.914 4.660 -0.001 0.000 0.372 158 W C 0.862 177.437 176.519 0.093 0.000 1.171 158 W CA -0.578 56.798 57.345 0.052 0.000 1.862 158 W CB -0.069 29.403 29.460 0.019 0.000 1.048 158 W HN 0.742 nan 8.180 nan 0.000 0.726 159 D N 0.902 121.422 120.400 0.200 0.000 2.133 159 D HA -0.239 4.400 4.640 -0.002 0.000 0.195 159 D C 2.242 178.616 176.300 0.124 0.000 0.997 159 D CA 1.878 55.960 54.000 0.138 0.000 0.840 159 D CB -0.629 40.208 40.800 0.062 0.000 0.947 159 D HN 0.205 nan 8.370 nan 0.000 0.452 160 A N -0.476 122.412 122.820 0.113 0.000 2.070 160 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 160 A C 1.444 178.921 177.584 -0.179 0.000 1.159 160 A CA 1.004 53.014 52.037 -0.045 0.000 0.656 160 A CB -0.634 18.297 19.000 -0.115 0.000 0.800 160 A HN 0.313 nan 8.150 nan 0.000 0.453 161 Y N -1.092 119.277 120.300 0.116 0.000 2.458 161 Y HA 0.206 4.755 4.550 -0.002 0.000 0.256 161 Y C 1.936 177.874 175.900 0.062 0.000 1.159 161 Y CA 0.213 58.371 58.100 0.098 0.000 1.261 161 Y CB 0.370 38.924 38.460 0.156 0.000 1.119 161 Y HN 0.190 nan 8.280 nan 0.000 0.524 162 K N -0.207 120.301 120.400 0.180 0.000 2.305 162 K HA -0.058 4.261 4.320 -0.002 0.000 0.199 162 K C 1.392 178.027 176.600 0.060 0.000 1.047 162 K CA 0.563 56.919 56.287 0.115 0.000 0.976 162 K CB 0.058 32.628 32.500 0.117 0.000 0.765 162 K HN 0.195 nan 8.250 nan 0.000 0.474 163 N N 0.484 119.209 118.700 0.041 0.000 2.025 163 N HA -0.129 4.610 4.740 -0.002 0.000 0.194 163 N C 0.331 175.846 175.510 0.008 0.000 1.044 163 N CA 1.019 54.076 53.050 0.011 0.000 0.851 163 N CB -0.107 38.368 38.487 -0.020 0.000 1.036 163 N HN -0.074 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.069 42.059 0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502