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 1cye_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSDKELKFLV VDDFSTMRRI VRNLLKELGF NNVEEAEDGV DALNKLQAGG DATA SEQUENCE YGFVISDWNM PNMDGLELLK TIRADGAMSA LPVLMVTAEA KKENIIAAAQ DATA SEQUENCE AGASGYVVKP FTAATLEEKL NKIFEKLGM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.467 176.300 0.278 0.000 0.893 1 R CA 0.000 56.270 56.100 0.284 0.000 0.921 1 R CB 0.000 30.391 30.300 0.151 0.000 0.687 2 S N 4.603 120.440 115.700 0.230 0.000 3.829 2 S HA 0.072 nan 4.470 nan 0.000 0.250 2 S C -0.115 174.552 174.600 0.110 0.000 1.263 2 S CA 0.056 58.368 58.200 0.187 0.000 0.955 2 S CB -0.454 62.757 63.200 0.017 0.000 1.611 2 S HN 0.265 8.675 8.310 0.167 0.000 0.483 3 D N 3.930 124.455 120.400 0.209 0.000 2.219 3 D HA -0.243 nan 4.640 nan 0.000 0.205 3 D C 1.059 177.437 176.300 0.131 0.000 0.970 3 D CA 1.310 55.370 54.000 0.101 0.000 0.851 3 D CB 0.098 40.868 40.800 -0.048 0.000 0.943 3 D HN 0.048 8.510 8.370 0.245 0.055 0.488 4 K N -5.411 115.107 120.400 0.198 0.000 3.443 4 K HA -0.515 nan 4.320 nan 0.000 0.323 4 K C -0.885 175.846 176.600 0.219 0.000 0.757 4 K CA 2.790 59.086 56.287 0.015 0.000 1.417 4 K CB -1.041 31.414 32.500 -0.075 0.000 1.338 4 K HN 0.366 8.852 8.250 0.438 0.027 0.459 5 E N 0.004 120.322 120.200 0.198 0.000 2.489 5 E HA 0.227 nan 4.350 nan 0.000 0.232 5 E C -1.748 174.905 176.600 0.089 0.000 0.990 5 E CA -0.519 55.966 56.400 0.140 0.000 0.768 5 E CB 0.407 30.142 29.700 0.059 0.000 1.270 5 E HN -0.462 7.865 8.360 0.154 0.125 0.423 6 L N 1.293 122.583 121.223 0.113 0.000 2.470 6 L HA 0.292 nan 4.340 nan 0.000 0.268 6 L C -1.676 175.103 176.870 -0.152 0.000 0.964 6 L CA -0.661 54.102 54.840 -0.129 0.000 0.839 6 L CB 3.101 44.932 42.059 -0.380 0.000 1.276 6 L HN -0.113 8.280 8.230 0.271 0.000 0.403 7 K N 4.139 124.452 120.400 -0.146 0.000 2.310 7 K HA 0.112 nan 4.320 nan 0.000 0.290 7 K C -0.735 175.894 176.600 0.048 0.000 1.077 7 K CA 0.039 56.319 56.287 -0.012 0.000 0.922 7 K CB 0.190 32.622 32.500 -0.115 0.000 1.057 7 K HN 0.520 8.687 8.250 -0.137 0.000 0.479 8 F N 4.866 124.940 119.950 0.207 0.000 2.420 8 F HA 0.476 nan 4.527 nan 0.000 0.342 8 F C -1.455 174.485 175.800 0.234 0.000 1.113 8 F CA -1.050 57.059 58.000 0.180 0.000 1.059 8 F CB 2.481 41.486 39.000 0.007 0.000 1.128 8 F HN 0.844 9.336 8.300 0.498 0.107 0.475 9 L N 4.288 125.713 121.223 0.337 0.000 2.313 9 L HA 0.625 nan 4.340 nan 0.000 0.273 9 L C -1.742 175.196 176.870 0.114 0.000 1.028 9 L CA -1.027 53.869 54.840 0.093 0.000 0.871 9 L CB 0.887 42.740 42.059 -0.344 0.000 1.242 9 L HN 0.489 8.916 8.230 0.329 0.000 0.434 10 V N 8.734 128.725 119.914 0.129 0.000 2.381 10 V HA 0.121 nan 4.120 nan 0.000 0.257 10 V C -0.604 175.537 176.094 0.078 0.000 1.057 10 V CA 0.486 62.853 62.300 0.111 0.000 1.013 10 V CB -0.928 30.959 31.823 0.106 0.000 1.069 10 V HN 0.844 9.122 8.190 0.147 0.000 0.484 11 V N 8.510 128.466 119.914 0.070 0.000 2.270 11 V HA 0.334 nan 4.120 nan 0.000 0.263 11 V C -1.791 174.347 176.094 0.074 0.000 1.066 11 V CA -1.653 60.675 62.300 0.047 0.000 0.857 11 V CB -1.286 30.547 31.823 0.018 0.000 1.099 11 V HN 1.294 9.420 8.190 0.085 0.114 0.476 12 D N 6.323 126.775 120.400 0.086 0.000 2.696 12 D HA 0.321 nan 4.640 nan 0.000 0.251 12 D C -0.744 175.623 176.300 0.111 0.000 1.188 12 D CA -1.127 52.943 54.000 0.117 0.000 0.876 12 D CB 3.888 44.776 40.800 0.147 0.000 1.334 12 D HN 0.232 8.646 8.370 0.074 0.000 0.540 13 D N 4.054 124.528 120.400 0.123 0.000 2.218 13 D HA -0.269 nan 4.640 nan 0.000 0.204 13 D C -0.138 176.234 176.300 0.119 0.000 0.976 13 D CA 2.213 56.278 54.000 0.108 0.000 0.853 13 D CB 0.113 40.982 40.800 0.116 0.000 0.939 13 D HN -0.002 8.445 8.370 0.128 0.000 0.481 14 F N 2.332 122.307 119.950 0.041 0.000 2.405 14 F HA 0.230 nan 4.527 nan 0.000 0.355 14 F C 0.008 175.825 175.800 0.030 0.000 1.121 14 F CA -1.271 56.749 58.000 0.034 0.000 1.112 14 F CB 2.028 41.051 39.000 0.039 0.000 1.126 14 F HN -0.303 8.472 8.300 0.318 -0.284 0.481 15 S N 6.348 121.987 115.700 -0.101 0.000 2.359 15 S HA -0.439 nan 4.470 nan 0.000 0.223 15 S C 1.370 176.039 174.600 0.114 0.000 1.039 15 S CA 3.820 62.009 58.200 -0.018 0.000 1.042 15 S CB -0.641 62.490 63.200 -0.116 0.000 0.915 15 S HN 0.625 8.680 8.310 -0.425 0.000 0.439 16 T N 4.189 118.895 114.554 0.253 0.000 2.652 16 T HA -0.228 nan 4.350 nan 0.000 0.267 16 T C 2.277 177.088 174.700 0.185 0.000 1.039 16 T CA 3.592 65.841 62.100 0.248 0.000 1.153 16 T CB -0.419 68.657 68.868 0.348 0.000 0.863 16 T HN 0.048 8.428 8.240 0.233 0.000 0.428 17 M N 1.943 121.700 119.600 0.262 0.000 2.117 17 M HA -0.266 nan 4.480 nan 0.000 0.262 17 M C 1.686 178.052 176.300 0.111 0.000 1.065 17 M CA 2.143 57.519 55.300 0.125 0.000 1.114 17 M CB -1.029 31.653 32.600 0.136 0.000 1.361 17 M HN -0.675 7.923 8.290 0.514 0.000 0.408 18 R N -0.994 119.591 120.500 0.142 0.000 2.083 18 R HA -0.460 nan 4.340 nan 0.000 0.237 18 R C 2.118 178.460 176.300 0.070 0.000 1.137 18 R CA 4.108 60.272 56.100 0.107 0.000 0.951 18 R CB -0.132 30.226 30.300 0.097 0.000 0.851 18 R HN 0.264 8.646 8.270 0.188 0.000 0.434 19 R N -1.333 119.202 120.500 0.058 0.000 2.083 19 R HA -0.287 nan 4.340 nan 0.000 0.237 19 R C 2.600 178.903 176.300 0.005 0.000 1.137 19 R CA 3.169 59.288 56.100 0.032 0.000 0.951 19 R CB -0.584 29.735 30.300 0.030 0.000 0.851 19 R HN -0.280 8.034 8.270 0.074 0.000 0.434 20 I N -0.342 120.218 120.570 -0.016 0.000 2.118 20 I HA -0.568 nan 4.170 nan 0.000 0.241 20 I C 1.669 177.726 176.117 -0.100 0.000 1.070 20 I CA 4.624 65.874 61.300 -0.084 0.000 1.327 20 I CB -0.342 37.571 38.000 -0.145 0.000 1.034 20 I HN -0.258 7.955 8.210 0.005 0.000 0.405 21 V N -0.825 119.060 119.914 -0.049 0.000 2.287 21 V HA -0.545 nan 4.120 nan 0.000 0.248 21 V C 1.879 177.972 176.094 -0.002 0.000 1.053 21 V CA 4.323 66.640 62.300 0.028 0.000 1.027 21 V CB -1.428 30.493 31.823 0.164 0.000 0.646 21 V HN -0.307 7.877 8.190 -0.010 0.000 0.447 22 R N -0.613 119.891 120.500 0.007 0.000 2.080 22 R HA -0.510 nan 4.340 nan 0.000 0.236 22 R C 1.745 178.040 176.300 -0.009 0.000 1.137 22 R CA 3.917 60.020 56.100 0.005 0.000 0.943 22 R CB -0.302 30.015 30.300 0.030 0.000 0.846 22 R HN -0.310 7.974 8.270 0.024 0.000 0.431 23 N N -0.043 118.648 118.700 -0.015 0.000 2.104 23 N HA -0.348 nan 4.740 nan 0.000 0.190 23 N C 2.513 178.005 175.510 -0.030 0.000 1.024 23 N CA 3.256 56.293 53.050 -0.021 0.000 0.853 23 N CB -0.219 38.250 38.487 -0.031 0.000 1.008 23 N HN -0.012 8.359 8.380 -0.015 0.000 0.424 24 L N -0.439 120.758 121.223 -0.043 0.000 1.989 24 L HA -0.432 nan 4.340 nan 0.000 0.211 24 L C 1.827 178.689 176.870 -0.014 0.000 1.071 24 L CA 3.419 58.237 54.840 -0.035 0.000 0.749 24 L CB -0.348 41.686 42.059 -0.042 0.000 0.890 24 L HN 0.100 8.296 8.230 -0.056 0.000 0.431 25 L N -1.998 119.203 121.223 -0.036 0.000 2.042 25 L HA -0.524 nan 4.340 nan 0.000 0.210 25 L C 2.378 179.272 176.870 0.040 0.000 1.076 25 L CA 3.226 58.047 54.840 -0.032 0.000 0.749 25 L CB -0.732 41.194 42.059 -0.222 0.000 0.893 25 L HN 0.048 8.244 8.230 -0.056 0.000 0.432 26 K N -1.686 118.720 120.400 0.011 0.000 2.032 26 K HA -0.362 nan 4.320 nan 0.000 0.209 26 K C 3.243 179.826 176.600 -0.028 0.000 1.048 26 K CA 3.031 59.322 56.287 0.007 0.000 0.927 26 K CB -0.691 31.812 32.500 0.005 0.000 0.712 26 K HN -0.031 8.218 8.250 -0.002 0.000 0.441 27 E N -0.358 119.825 120.200 -0.028 0.000 2.153 27 E HA -0.265 nan 4.350 nan 0.000 0.194 27 E C 2.202 178.764 176.600 -0.063 0.000 0.988 27 E CA 2.516 58.892 56.400 -0.039 0.000 0.811 27 E CB -0.263 29.420 29.700 -0.028 0.000 0.746 27 E HN -0.387 7.961 8.360 -0.020 0.000 0.466 28 L N -5.441 115.743 121.223 -0.065 0.000 2.478 28 L HA -0.169 nan 4.340 nan 0.000 0.223 28 L C 0.678 177.313 176.870 -0.391 0.000 1.140 28 L CA 0.589 55.353 54.840 -0.126 0.000 0.842 28 L CB 0.303 42.388 42.059 0.043 0.000 0.953 28 L HN -0.337 7.790 8.230 -0.024 0.089 0.452 29 G N -4.217 104.374 108.800 -0.350 0.000 2.231 29 G HA2 -0.238 nan 3.960 nan 0.000 0.206 29 G HA3 -0.238 nan 3.960 nan 0.000 0.206 29 G C -0.146 174.527 174.900 -0.378 0.000 0.996 29 G CA -0.326 44.534 45.100 -0.401 0.000 0.645 29 G HN -0.308 7.689 8.290 -0.190 0.180 0.498 30 F N 1.683 121.665 119.950 0.052 0.000 2.566 30 F HA -0.012 nan 4.527 nan 0.000 0.349 30 F C -0.240 175.613 175.800 0.088 0.000 1.245 30 F CA -0.516 57.556 58.000 0.119 0.000 1.169 30 F CB -1.421 37.695 39.000 0.192 0.000 1.470 30 F HN -0.430 7.603 8.300 -0.352 0.056 0.634 31 N N 1.047 119.858 118.700 0.185 0.000 2.434 31 N HA -0.049 nan 4.740 nan 0.000 0.196 31 N C -0.705 174.893 175.510 0.147 0.000 1.183 31 N CA 1.011 54.135 53.050 0.123 0.000 0.849 31 N CB 0.588 39.111 38.487 0.061 0.000 0.992 31 N HN -0.264 8.201 8.380 0.143 0.000 0.460 32 N N -0.917 117.922 118.700 0.232 0.000 2.776 32 N HA 0.161 nan 4.740 nan 0.000 0.245 32 N C -2.746 172.949 175.510 0.309 0.000 1.121 32 N CA -0.626 52.549 53.050 0.208 0.000 0.852 32 N CB 1.308 39.888 38.487 0.154 0.000 1.142 32 N HN -0.113 8.373 8.380 0.338 0.096 0.514 33 V N 2.886 122.945 119.914 0.241 0.000 2.623 33 V HA 0.548 nan 4.120 nan 0.000 0.304 33 V C -2.054 174.168 176.094 0.213 0.000 1.054 33 V CA -1.626 60.832 62.300 0.263 0.000 0.882 33 V CB 2.401 34.331 31.823 0.178 0.000 1.002 33 V HN -0.071 8.225 8.190 0.176 0.000 0.424 34 E N 7.063 127.430 120.200 0.278 0.000 2.263 34 E HA 0.498 nan 4.350 nan 0.000 0.264 34 E C -1.983 174.728 176.600 0.184 0.000 0.923 34 E CA -2.350 54.202 56.400 0.253 0.000 0.802 34 E CB 3.800 33.751 29.700 0.419 0.000 1.228 34 E HN 0.906 9.370 8.360 0.351 0.107 0.417 35 E N 0.509 120.785 120.200 0.128 0.000 2.248 35 E HA 0.769 nan 4.350 nan 0.000 0.267 35 E C -1.734 174.898 176.600 0.054 0.000 0.877 35 E CA -1.334 55.116 56.400 0.083 0.000 0.759 35 E CB 4.007 33.752 29.700 0.075 0.000 1.182 35 E HN 0.173 8.609 8.360 0.126 0.000 0.418 36 A N 2.466 125.306 122.820 0.033 0.000 2.435 36 A HA 0.720 nan 4.320 nan 0.000 0.296 36 A C -1.035 176.563 177.584 0.024 0.000 1.147 36 A CA -2.078 49.968 52.037 0.014 0.000 0.775 36 A CB 3.170 22.159 19.000 -0.019 0.000 1.340 36 A HN 0.852 8.913 8.150 0.040 0.112 0.427 37 E N -1.026 119.184 120.200 0.016 0.000 2.152 37 E HA 0.031 nan 4.350 nan 0.000 0.195 37 E C -0.585 176.028 176.600 0.022 0.000 0.934 37 E CA 1.558 57.972 56.400 0.023 0.000 0.869 37 E CB 2.040 31.748 29.700 0.013 0.000 0.842 37 E HN 0.502 9.253 8.360 0.008 -0.387 0.472 38 D N -5.653 114.751 120.400 0.007 0.000 2.533 38 D HA 0.202 nan 4.640 nan 0.000 0.247 38 D C 1.096 177.385 176.300 -0.018 0.000 1.056 38 D CA -1.525 52.474 54.000 -0.001 0.000 1.054 38 D CB 3.314 44.114 40.800 -0.001 0.000 1.400 38 D HN -0.917 7.453 8.370 0.000 0.000 0.533 39 G N -1.804 106.978 108.800 -0.031 0.000 2.529 39 G HA2 -0.468 nan 3.960 nan 0.000 0.219 39 G HA3 -0.468 nan 3.960 nan 0.000 0.219 39 G C 1.211 176.087 174.900 -0.041 0.000 1.177 39 G CA 2.442 47.515 45.100 -0.046 0.000 0.773 39 G HN 0.115 8.387 8.290 -0.031 0.000 0.573 40 V N 2.038 121.933 119.914 -0.031 0.000 2.233 40 V HA -0.495 nan 4.120 nan 0.000 0.247 40 V C 1.629 177.708 176.094 -0.024 0.000 1.050 40 V CA 4.053 66.338 62.300 -0.026 0.000 1.010 40 V CB -0.605 31.206 31.823 -0.019 0.000 0.637 40 V HN -0.409 7.918 8.190 -0.028 -0.153 0.444 41 D N -1.088 119.300 120.400 -0.020 0.000 2.133 41 D HA -0.359 nan 4.640 nan 0.000 0.195 41 D C 1.714 177.995 176.300 -0.032 0.000 0.997 41 D CA 3.261 57.250 54.000 -0.017 0.000 0.840 41 D CB -0.227 40.567 40.800 -0.010 0.000 0.947 41 D HN -0.693 7.853 8.370 -0.018 -0.187 0.452 42 A N -0.508 122.284 122.820 -0.045 0.000 1.877 42 A HA -0.243 nan 4.320 nan 0.000 0.216 42 A C 2.128 179.655 177.584 -0.094 0.000 1.186 42 A CA 3.119 55.108 52.037 -0.080 0.000 0.620 42 A CB -0.639 18.320 19.000 -0.070 0.000 0.822 42 A HN -0.242 7.871 8.150 -0.038 0.014 0.443 43 L N -1.878 119.307 121.223 -0.064 0.000 1.990 43 L HA -0.637 nan 4.340 nan 0.000 0.213 43 L C 2.149 178.997 176.870 -0.037 0.000 1.072 43 L CA 3.643 58.452 54.840 -0.052 0.000 0.755 43 L CB -0.501 41.535 42.059 -0.038 0.000 0.889 43 L HN 0.093 8.291 8.230 -0.054 0.000 0.432 44 N N -1.376 117.309 118.700 -0.025 0.000 2.036 44 N HA -0.463 nan 4.740 nan 0.000 0.195 44 N C 2.305 177.821 175.510 0.011 0.000 1.037 44 N CA 3.205 56.253 53.050 -0.004 0.000 0.855 44 N CB -0.200 38.286 38.487 -0.000 0.000 1.033 44 N HN -0.429 7.935 8.380 -0.026 0.000 0.423 45 K N -0.150 120.244 120.400 -0.009 0.000 2.009 45 K HA -0.341 nan 4.320 nan 0.000 0.210 45 K C 2.820 179.435 176.600 0.025 0.000 1.049 45 K CA 3.049 59.343 56.287 0.012 0.000 0.929 45 K CB -0.018 32.443 32.500 -0.065 0.000 0.714 45 K HN -0.570 7.664 8.250 -0.027 0.000 0.440 46 L N -1.196 119.931 121.223 -0.160 0.000 2.127 46 L HA -0.384 nan 4.340 nan 0.000 0.211 46 L C 2.422 179.351 176.870 0.097 0.000 1.089 46 L CA 2.827 57.594 54.840 -0.122 0.000 0.757 46 L CB -0.309 41.649 42.059 -0.168 0.000 0.899 46 L HN 0.337 8.456 8.230 -0.185 0.000 0.434 47 Q N -1.256 118.577 119.800 0.056 0.000 2.226 47 Q HA -0.340 nan 4.340 nan 0.000 0.204 47 Q C 1.704 177.752 176.000 0.081 0.000 0.975 47 Q CA 2.524 58.361 55.803 0.057 0.000 0.866 47 Q CB -0.315 28.440 28.738 0.029 0.000 0.915 47 Q HN 0.139 8.402 8.270 0.018 0.018 0.440 48 A N -2.763 120.129 122.820 0.120 0.000 2.019 48 A HA -0.128 nan 4.320 nan 0.000 0.219 48 A C -0.029 177.606 177.584 0.085 0.000 1.164 48 A CA 0.269 52.368 52.037 0.104 0.000 0.644 48 A CB 0.407 19.484 19.000 0.129 0.000 0.805 48 A HN -0.429 7.783 8.150 0.151 0.029 0.449 49 G N -3.667 105.212 108.800 0.132 0.000 2.526 49 G HA2 -0.228 nan 3.960 nan 0.000 0.250 49 G HA3 -0.228 nan 3.960 nan 0.000 0.250 49 G C -0.001 174.899 174.900 0.001 0.000 1.289 49 G CA -1.301 43.846 45.100 0.080 0.000 0.947 49 G HN -0.558 7.828 8.290 0.217 0.034 0.517 50 G N -0.402 108.360 108.800 -0.064 0.000 2.609 50 G HA2 -0.348 nan 3.960 nan 0.000 0.235 50 G HA3 -0.348 nan 3.960 nan 0.000 0.235 50 G C -0.610 174.179 174.900 -0.186 0.000 1.177 50 G CA 0.519 45.510 45.100 -0.182 0.000 0.707 50 G HN 0.212 8.487 8.290 -0.025 0.000 0.513 51 Y N 2.012 122.312 120.300 0.000 0.000 2.511 51 Y HA -0.212 nan 4.550 nan 0.000 0.332 51 Y C 0.352 176.240 175.900 -0.021 0.000 1.177 51 Y CA 0.644 58.742 58.100 -0.003 0.000 1.422 51 Y CB 0.315 38.789 38.460 0.024 0.000 1.271 51 Y HN -0.604 7.551 8.280 -0.055 0.092 0.550 52 G N 1.316 110.178 108.800 0.104 0.000 3.735 52 G HA2 0.110 nan 3.960 nan 0.000 0.283 52 G HA3 0.110 nan 3.960 nan 0.000 0.283 52 G C -1.902 173.048 174.900 0.084 0.000 1.007 52 G CA -0.005 45.117 45.100 0.036 0.000 0.821 52 G HN 0.465 8.799 8.290 0.074 0.000 0.505 53 F N -0.810 119.084 119.950 -0.094 0.000 2.704 53 F HA 0.181 nan 4.527 nan 0.000 0.312 53 F C -2.458 173.361 175.800 0.032 0.000 1.108 53 F CA 0.270 58.223 58.000 -0.078 0.000 1.005 53 F CB 3.081 41.901 39.000 -0.300 0.000 1.277 53 F HN -0.693 7.729 8.300 0.204 0.000 0.445 54 V N 4.896 125.057 119.914 0.413 0.000 2.483 54 V HA 0.643 nan 4.120 nan 0.000 0.297 54 V C -1.734 174.587 176.094 0.378 0.000 1.027 54 V CA -1.147 61.315 62.300 0.271 0.000 0.855 54 V CB 2.101 33.962 31.823 0.063 0.000 0.995 54 V HN 1.129 9.412 8.190 0.156 0.000 0.424 55 I N 7.684 128.438 120.570 0.308 0.000 2.428 55 I HA 0.498 nan 4.170 nan 0.000 0.279 55 I C -1.907 174.291 176.117 0.135 0.000 1.040 55 I CA -0.867 60.572 61.300 0.230 0.000 1.171 55 I CB 0.867 38.979 38.000 0.186 0.000 1.312 55 I HN 0.915 9.168 8.210 0.247 0.105 0.470 56 S N 6.585 122.348 115.700 0.104 0.000 2.482 56 S HA 0.535 nan 4.470 nan 0.000 0.303 56 S C -1.559 173.096 174.600 0.092 0.000 1.091 56 S CA -2.439 55.802 58.200 0.069 0.000 1.057 56 S CB 1.918 65.124 63.200 0.010 0.000 1.031 56 S HN 0.670 9.046 8.310 0.110 0.000 0.485 57 D N 8.325 128.786 120.400 0.102 0.000 2.348 57 D HA 0.058 nan 4.640 nan 0.000 0.253 57 D C 0.491 176.875 176.300 0.141 0.000 1.161 57 D CA -0.344 53.746 54.000 0.150 0.000 0.876 57 D CB 0.696 41.586 40.800 0.149 0.000 1.160 57 D HN 0.314 8.737 8.370 0.087 0.000 0.459 58 W N 6.265 127.591 121.300 0.043 0.000 2.333 58 W HA -0.384 nan 4.660 nan 0.000 0.316 58 W C -0.055 176.482 176.519 0.029 0.000 1.215 58 W CA 2.895 60.257 57.345 0.029 0.000 1.278 58 W CB 0.519 29.992 29.460 0.022 0.000 1.154 58 W HN 0.852 9.166 8.180 0.400 0.106 0.486 59 N N -2.648 116.221 118.700 0.281 0.000 2.968 59 N HA -0.008 nan 4.740 nan 0.000 0.271 59 N C -1.403 174.177 175.510 0.118 0.000 1.174 59 N CA -0.039 53.122 53.050 0.185 0.000 1.096 59 N CB -1.321 37.274 38.487 0.179 0.000 1.403 59 N HN -0.573 8.173 8.380 0.303 -0.185 0.522 60 M N 1.640 121.278 119.600 0.064 0.000 2.311 60 M HA 0.418 nan 4.480 nan 0.000 0.325 60 M C -2.578 173.735 176.300 0.022 0.000 1.061 60 M CA -2.489 52.835 55.300 0.040 0.000 0.957 60 M CB 2.208 34.814 32.600 0.011 0.000 1.646 60 M HN -0.493 7.779 8.290 0.033 0.037 0.434 61 P HA 0.075 nan 4.420 nan 0.000 0.269 61 P C -1.032 176.269 177.300 0.002 0.000 1.209 61 P CA 0.540 63.650 63.100 0.017 0.000 0.776 61 P CB 0.478 32.189 31.700 0.018 0.000 0.876 62 N N -3.142 115.557 118.700 -0.001 0.000 2.568 62 N HA -0.406 nan 4.740 nan 0.000 0.218 62 N C -0.862 174.636 175.510 -0.020 0.000 0.244 62 N CA 2.816 55.861 53.050 -0.009 0.000 4.081 62 N CB -1.029 37.452 38.487 -0.009 0.000 0.872 62 N HN 0.425 8.808 8.380 0.004 0.000 0.235 63 M N 3.333 122.916 119.600 -0.028 0.000 2.022 63 M HA 0.198 nan 4.480 nan 0.000 0.298 63 M C -2.392 173.869 176.300 -0.066 0.000 0.909 63 M CA -1.221 54.050 55.300 -0.049 0.000 0.914 63 M CB 1.878 34.449 32.600 -0.048 0.000 1.486 63 M HN -0.233 7.975 8.290 -0.023 0.068 0.415 64 D N 4.508 124.853 120.400 -0.090 0.000 2.363 64 D HA 0.096 nan 4.640 nan 0.000 0.240 64 D C 0.978 177.141 176.300 -0.229 0.000 1.236 64 D CA -0.425 53.493 54.000 -0.137 0.000 0.927 64 D CB 0.794 41.506 40.800 -0.147 0.000 1.150 64 D HN 0.200 8.814 8.370 -0.083 -0.294 0.458 65 G N -1.606 107.008 108.800 -0.309 0.000 2.529 65 G HA2 -0.428 nan 3.960 nan 0.000 0.219 65 G HA3 -0.428 nan 3.960 nan 0.000 0.219 65 G C 1.199 175.792 174.900 -0.512 0.000 1.177 65 G CA 2.436 47.314 45.100 -0.371 0.000 0.773 65 G HN 0.266 8.284 8.290 -0.265 0.112 0.573 66 L N 1.187 121.886 121.223 -0.873 0.000 2.042 66 L HA -0.292 nan 4.340 nan 0.000 0.210 66 L C 1.823 178.487 176.870 -0.343 0.000 1.076 66 L CA 2.691 57.102 54.840 -0.715 0.000 0.749 66 L CB -0.274 41.255 42.059 -0.884 0.000 0.893 66 L HN -0.558 7.013 8.230 -1.218 -0.072 0.432 67 E N -1.147 118.886 120.200 -0.277 0.000 2.072 67 E HA -0.409 nan 4.350 nan 0.000 0.191 67 E C 2.527 179.045 176.600 -0.136 0.000 0.985 67 E CA 3.151 59.453 56.400 -0.163 0.000 0.801 67 E CB -0.115 29.510 29.700 -0.126 0.000 0.750 67 E HN -0.465 8.016 8.360 -0.319 -0.312 0.452 68 L N 0.321 121.455 121.223 -0.149 0.000 2.042 68 L HA -0.292 nan 4.340 nan 0.000 0.210 68 L C 1.649 178.455 176.870 -0.107 0.000 1.076 68 L CA 3.043 57.815 54.840 -0.113 0.000 0.749 68 L CB -0.324 41.669 42.059 -0.109 0.000 0.893 68 L HN 0.030 8.151 8.230 -0.182 0.000 0.432 69 L N -1.338 119.804 121.223 -0.135 0.000 2.012 69 L HA -0.457 nan 4.340 nan 0.000 0.210 69 L C 1.356 178.173 176.870 -0.087 0.000 1.073 69 L CA 3.601 58.375 54.840 -0.111 0.000 0.748 69 L CB -0.654 41.320 42.059 -0.142 0.000 0.891 69 L HN 0.148 8.268 8.230 -0.183 0.000 0.431 70 K N -2.145 118.200 120.400 -0.091 0.000 2.026 70 K HA -0.415 nan 4.320 nan 0.000 0.208 70 K C 2.300 178.866 176.600 -0.056 0.000 1.048 70 K CA 3.844 60.090 56.287 -0.067 0.000 0.929 70 K CB -0.341 32.118 32.500 -0.067 0.000 0.713 70 K HN -0.478 7.627 8.250 -0.115 0.076 0.439 71 T N -1.561 112.957 114.554 -0.060 0.000 2.759 71 T HA -0.239 nan 4.350 nan 0.000 0.269 71 T C 2.125 176.799 174.700 -0.044 0.000 1.042 71 T CA 3.476 65.547 62.100 -0.049 0.000 1.140 71 T CB -0.789 68.049 68.868 -0.050 0.000 0.864 71 T HN -0.283 7.913 8.240 -0.072 0.000 0.455 72 I N 1.871 122.411 120.570 -0.051 0.000 2.163 72 I HA -0.486 nan 4.170 nan 0.000 0.240 72 I C 2.275 178.367 176.117 -0.042 0.000 1.081 72 I CA 3.703 64.975 61.300 -0.047 0.000 1.353 72 I CB -0.284 37.683 38.000 -0.055 0.000 1.054 72 I HN -0.179 7.994 8.210 -0.061 0.000 0.407 73 R N -0.676 119.796 120.500 -0.046 0.000 2.170 73 R HA -0.347 nan 4.340 nan 0.000 0.242 73 R C 1.808 178.089 176.300 -0.032 0.000 1.145 73 R CA 2.697 58.772 56.100 -0.041 0.000 0.984 73 R CB -0.662 29.613 30.300 -0.043 0.000 0.869 73 R HN 0.167 8.405 8.270 -0.053 0.000 0.455 74 A N -4.340 118.461 122.820 -0.031 0.000 2.288 74 A HA 0.102 nan 4.320 nan 0.000 0.216 74 A C 0.141 177.713 177.584 -0.021 0.000 1.199 74 A CA 0.176 52.198 52.037 -0.025 0.000 0.891 74 A CB 0.362 19.347 19.000 -0.025 0.000 0.923 74 A HN -0.307 7.804 8.150 -0.035 0.018 0.500 75 D N 0.609 120.996 120.400 -0.022 0.000 2.801 75 D HA 0.036 nan 4.640 nan 0.000 0.232 75 D C 0.874 177.167 176.300 -0.012 0.000 1.128 75 D CA -1.522 52.468 54.000 -0.017 0.000 1.003 75 D CB -1.301 39.488 40.800 -0.018 0.000 1.110 75 D HN -0.475 7.761 8.370 -0.026 0.118 0.477 76 G N 2.340 111.133 108.800 -0.012 0.000 2.985 76 G HA2 -0.585 nan 3.960 nan 0.000 0.362 76 G HA3 -0.585 nan 3.960 nan 0.000 0.362 76 G C 0.975 175.870 174.900 -0.008 0.000 1.381 76 G CA 2.200 47.294 45.100 -0.009 0.000 1.360 76 G HN 0.317 8.519 8.290 -0.013 0.080 0.810 77 A N 3.212 126.030 122.820 -0.004 0.000 1.940 77 A HA -0.209 nan 4.320 nan 0.000 0.219 77 A C 2.096 179.679 177.584 -0.001 0.000 1.176 77 A CA 2.431 54.468 52.037 -0.001 0.000 0.631 77 A CB -0.383 18.620 19.000 0.004 0.000 0.814 77 A HN 0.279 8.428 8.150 -0.003 0.000 0.446 78 M N -3.427 116.171 119.600 -0.003 0.000 2.562 78 M HA -0.153 nan 4.480 nan 0.000 0.257 78 M C 1.533 177.821 176.300 -0.020 0.000 1.099 78 M CA 1.847 57.143 55.300 -0.006 0.000 1.099 78 M CB -0.065 32.530 32.600 -0.008 0.000 1.427 78 M HN 0.192 8.376 8.290 -0.004 0.103 0.489 79 S N 0.907 116.594 115.700 -0.021 0.000 2.465 79 S HA -0.291 nan 4.470 nan 0.000 0.241 79 S C 0.638 175.217 174.600 -0.035 0.000 1.000 79 S CA 2.460 60.643 58.200 -0.028 0.000 0.964 79 S CB -0.289 62.898 63.200 -0.022 0.000 0.763 79 S HN -0.411 7.727 8.310 -0.016 0.162 0.512 80 A N -0.215 122.585 122.820 -0.032 0.000 2.387 80 A HA 0.161 nan 4.320 nan 0.000 0.234 80 A C -0.311 177.239 177.584 -0.056 0.000 1.253 80 A CA -0.523 51.490 52.037 -0.039 0.000 0.894 80 A CB 0.214 19.199 19.000 -0.026 0.000 0.963 80 A HN -0.645 7.443 8.150 -0.024 0.047 0.508 81 L N 1.953 123.140 121.223 -0.061 0.000 2.283 81 L HA 0.188 nan 4.340 nan 0.000 0.287 81 L C -2.090 174.677 176.870 -0.171 0.000 1.073 81 L CA -1.903 52.887 54.840 -0.083 0.000 0.822 81 L CB -0.504 41.532 42.059 -0.039 0.000 1.186 81 L HN -0.617 7.530 8.230 -0.050 0.053 0.436 82 P HA -0.055 nan 4.420 nan 0.000 0.264 82 P C -1.872 175.065 177.300 -0.605 0.000 1.183 82 P CA -0.032 62.744 63.100 -0.540 0.000 0.763 82 P CB 0.341 31.510 31.700 -0.885 0.000 0.807 83 V N 2.234 121.908 119.914 -0.401 0.000 2.487 83 V HA 0.570 nan 4.120 nan 0.000 0.298 83 V C -1.705 174.343 176.094 -0.075 0.000 1.028 83 V CA -0.987 61.204 62.300 -0.181 0.000 0.860 83 V CB 2.338 34.107 31.823 -0.090 0.000 0.991 83 V HN 0.350 8.345 8.190 -0.325 0.000 0.427 84 L N 7.542 128.828 121.223 0.105 0.000 2.301 84 L HA 0.666 nan 4.340 nan 0.000 0.278 84 L C -1.882 175.063 176.870 0.124 0.000 1.022 84 L CA -1.408 53.530 54.840 0.163 0.000 0.854 84 L CB 2.438 44.697 42.059 0.333 0.000 1.226 84 L HN 0.930 9.269 8.230 0.183 0.000 0.429 85 M N 7.176 126.867 119.600 0.152 0.000 2.266 85 M HA 0.122 nan 4.480 nan 0.000 0.340 85 M C -0.865 175.569 176.300 0.224 0.000 1.486 85 M CA -1.340 54.101 55.300 0.236 0.000 1.209 85 M CB -1.173 31.678 32.600 0.417 0.000 1.714 85 M HN 0.517 8.907 8.290 0.167 0.000 0.459 86 V N 7.602 127.612 119.914 0.160 0.000 2.356 86 V HA 0.250 nan 4.120 nan 0.000 0.258 86 V C -0.571 175.660 176.094 0.228 0.000 1.065 86 V CA -0.827 61.529 62.300 0.094 0.000 0.935 86 V CB -1.537 30.334 31.823 0.080 0.000 1.061 86 V HN 1.086 9.243 8.190 0.159 0.128 0.484 87 T N 4.284 118.954 114.554 0.193 0.000 2.845 87 T HA 0.581 nan 4.350 nan 0.000 0.288 87 T C 0.035 174.780 174.700 0.075 0.000 0.980 87 T CA -1.633 60.544 62.100 0.127 0.000 1.071 87 T CB 2.514 71.328 68.868 -0.091 0.000 0.941 87 T HN 0.369 8.694 8.240 0.141 0.000 0.487 88 A N 4.132 126.982 122.820 0.051 0.000 1.873 88 A HA -0.200 nan 4.320 nan 0.000 0.215 88 A C -0.968 176.606 177.584 -0.017 0.000 1.186 88 A CA 2.629 54.684 52.037 0.030 0.000 0.616 88 A CB -0.021 19.000 19.000 0.035 0.000 0.823 88 A HN 0.584 8.784 8.150 0.083 0.000 0.442 89 E N -2.811 117.340 120.200 -0.081 0.000 2.263 89 E HA 0.078 nan 4.350 nan 0.000 0.268 89 E C -1.918 174.579 176.600 -0.172 0.000 0.884 89 E CA -1.052 55.290 56.400 -0.097 0.000 0.766 89 E CB 2.777 32.421 29.700 -0.094 0.000 1.196 89 E HN -0.562 7.716 8.360 -0.136 0.000 0.416 90 A N 4.260 127.010 122.820 -0.117 0.000 2.253 90 A HA 0.381 nan 4.320 nan 0.000 0.316 90 A C -1.036 176.456 177.584 -0.153 0.000 1.327 90 A CA -0.598 51.346 52.037 -0.155 0.000 0.917 90 A CB 0.248 19.253 19.000 0.007 0.000 1.162 90 A HN 0.048 8.162 8.150 -0.060 0.000 0.535 91 K N 4.329 124.591 120.400 -0.231 0.000 2.477 91 K HA 0.408 nan 4.320 nan 0.000 0.255 91 K C -0.563 175.908 176.600 -0.215 0.000 0.952 91 K CA -2.079 54.101 56.287 -0.178 0.000 0.826 91 K CB 2.818 35.232 32.500 -0.143 0.000 1.331 91 K HN 0.345 8.745 8.250 -0.329 -0.347 0.437 92 K N 2.469 122.779 120.400 -0.151 0.000 2.107 92 K HA -0.483 nan 4.320 nan 0.000 0.211 92 K C 1.861 178.370 176.600 -0.151 0.000 1.049 92 K CA 4.417 60.621 56.287 -0.139 0.000 0.927 92 K CB -0.398 32.051 32.500 -0.085 0.000 0.714 92 K HN 0.569 8.751 8.250 -0.113 0.000 0.452 93 E N -2.452 117.667 120.200 -0.136 0.000 2.021 93 E HA -0.379 nan 4.350 nan 0.000 0.200 93 E C 2.194 178.708 176.600 -0.143 0.000 1.015 93 E CA 3.838 60.171 56.400 -0.112 0.000 0.824 93 E CB -0.691 28.956 29.700 -0.089 0.000 0.762 93 E HN 0.542 8.822 8.360 -0.124 0.005 0.454 94 N N -0.892 117.654 118.700 -0.257 0.000 2.309 94 N HA -0.202 nan 4.740 nan 0.000 0.182 94 N C 1.890 177.143 175.510 -0.427 0.000 1.018 94 N CA 2.404 55.214 53.050 -0.400 0.000 0.876 94 N CB -0.961 37.005 38.487 -0.868 0.000 0.972 94 N HN -0.569 7.638 8.380 -0.288 0.000 0.434 95 I N 1.277 121.563 120.570 -0.473 0.000 2.142 95 I HA -0.538 nan 4.170 nan 0.000 0.240 95 I C 1.711 177.680 176.117 -0.248 0.000 1.078 95 I CA 4.443 65.402 61.300 -0.568 0.000 1.343 95 I CB -0.174 37.443 38.000 -0.638 0.000 1.046 95 I HN -0.444 7.501 8.210 -0.441 0.000 0.405 96 I N -1.057 119.422 120.570 -0.151 0.000 2.226 96 I HA -0.608 nan 4.170 nan 0.000 0.245 96 I C 1.584 177.699 176.117 -0.005 0.000 1.100 96 I CA 4.302 65.567 61.300 -0.058 0.000 1.374 96 I CB -0.571 37.400 38.000 -0.048 0.000 1.057 96 I HN -0.047 8.060 8.210 -0.171 0.000 0.413 97 A N -0.936 121.897 122.820 0.022 0.000 1.892 97 A HA -0.442 nan 4.320 nan 0.000 0.218 97 A C 1.760 179.439 177.584 0.158 0.000 1.188 97 A CA 3.295 55.396 52.037 0.106 0.000 0.631 97 A CB -1.140 17.973 19.000 0.188 0.000 0.822 97 A HN -0.160 7.979 8.150 -0.018 0.000 0.447 98 A N -2.206 120.764 122.820 0.250 0.000 1.865 98 A HA -0.358 nan 4.320 nan 0.000 0.217 98 A C 2.032 179.687 177.584 0.118 0.000 1.191 98 A CA 2.911 55.108 52.037 0.268 0.000 0.623 98 A CB -0.716 18.502 19.000 0.363 0.000 0.826 98 A HN 0.046 8.327 8.150 0.217 0.000 0.444 99 A N -2.121 120.748 122.820 0.081 0.000 1.883 99 A HA -0.382 nan 4.320 nan 0.000 0.217 99 A C 2.658 180.260 177.584 0.030 0.000 1.186 99 A CA 2.906 54.975 52.037 0.053 0.000 0.624 99 A CB -0.884 18.142 19.000 0.042 0.000 0.822 99 A HN -0.343 7.843 8.150 0.061 0.000 0.444 100 Q N -0.332 119.485 119.800 0.028 0.000 2.135 100 Q HA -0.329 nan 4.340 nan 0.000 0.204 100 Q C 2.168 178.172 176.000 0.008 0.000 0.981 100 Q CA 2.472 58.285 55.803 0.016 0.000 0.856 100 Q CB 0.071 28.819 28.738 0.017 0.000 0.902 100 Q HN 0.139 8.429 8.270 0.033 0.000 0.425 101 A N -4.691 118.135 122.820 0.010 0.000 2.278 101 A HA 0.096 nan 4.320 nan 0.000 0.212 101 A C -0.198 177.373 177.584 -0.022 0.000 1.213 101 A CA -0.369 51.661 52.037 -0.012 0.000 0.840 101 A CB -0.169 18.816 19.000 -0.025 0.000 0.866 101 A HN -0.432 7.734 8.150 0.027 0.000 0.489 102 G N -4.460 104.333 108.800 -0.012 0.000 2.211 102 G HA2 -0.293 nan 3.960 nan 0.000 0.201 102 G HA3 -0.293 nan 3.960 nan 0.000 0.201 102 G C -1.243 173.641 174.900 -0.026 0.000 0.997 102 G CA -0.321 44.765 45.100 -0.024 0.000 0.652 102 G HN -0.332 7.785 8.290 -0.000 0.173 0.500 103 A N 1.116 123.936 122.820 0.000 0.000 2.515 103 A HA 0.049 nan 4.320 nan 0.000 0.263 103 A C -0.182 177.409 177.584 0.012 0.000 1.096 103 A CA 0.465 52.512 52.037 0.017 0.000 0.769 103 A CB -0.449 18.606 19.000 0.093 0.000 1.040 103 A HN -0.495 7.664 8.150 0.015 0.000 0.505 104 S N 3.223 118.895 115.700 -0.047 0.000 2.419 104 S HA -0.167 nan 4.470 nan 0.000 0.233 104 S C -0.076 174.502 174.600 -0.036 0.000 1.016 104 S CA 2.342 60.496 58.200 -0.078 0.000 0.974 104 S CB 0.565 63.647 63.200 -0.197 0.000 0.786 104 S HN -0.037 8.221 8.310 -0.087 0.000 0.492 105 G N -4.340 104.465 108.800 0.008 0.000 2.451 105 G HA2 0.199 nan 3.960 nan 0.000 0.292 105 G HA3 0.199 nan 3.960 nan 0.000 0.292 105 G C -3.532 171.417 174.900 0.082 0.000 1.427 105 G CA 0.517 45.628 45.100 0.017 0.000 0.792 105 G HN -0.708 7.565 8.290 0.020 0.028 0.498 106 Y N -4.064 116.226 120.300 -0.018 0.000 2.504 106 Y HA 0.858 nan 4.550 nan 0.000 0.344 106 Y C -2.863 172.981 175.900 -0.093 0.000 1.023 106 Y CA -2.501 55.585 58.100 -0.023 0.000 1.020 106 Y CB 2.481 40.951 38.460 0.017 0.000 1.282 106 Y HN -0.149 7.857 8.280 -0.457 0.000 0.454 107 V N 2.934 122.682 119.914 -0.276 0.000 2.531 107 V HA 0.446 nan 4.120 nan 0.000 0.301 107 V C -2.379 173.595 176.094 -0.200 0.000 1.034 107 V CA -1.940 60.121 62.300 -0.398 0.000 0.865 107 V CB 3.336 34.752 31.823 -0.679 0.000 0.995 107 V HN 0.486 8.509 8.190 -0.099 0.107 0.424 108 V N 8.218 128.105 119.914 -0.045 0.000 2.649 108 V HA 0.377 nan 4.120 nan 0.000 0.292 108 V C -1.455 174.760 176.094 0.202 0.000 1.055 108 V CA -1.814 60.535 62.300 0.082 0.000 1.023 108 V CB 1.233 33.112 31.823 0.093 0.000 0.992 108 V HN 0.382 8.532 8.190 -0.067 0.000 0.480 109 K N 8.571 129.108 120.400 0.227 0.000 2.172 109 K HA 0.423 nan 4.320 nan 0.000 0.276 109 K C -1.731 174.938 176.600 0.115 0.000 1.013 109 K CA -2.389 54.065 56.287 0.278 0.000 0.913 109 K CB -0.262 32.374 32.500 0.226 0.000 1.055 109 K HN 0.245 8.587 8.250 0.153 0.000 0.461 110 P HA 0.207 nan 4.420 nan 0.000 0.290 110 P C -1.230 176.126 177.300 0.093 0.000 1.276 110 P CA -0.590 62.527 63.100 0.028 0.000 0.808 110 P CB 0.501 32.164 31.700 -0.061 0.000 0.966 111 F N -2.811 117.127 119.950 -0.019 0.000 2.538 111 F HA 0.536 nan 4.527 nan 0.000 0.325 111 F C -0.753 175.034 175.800 -0.023 0.000 1.066 111 F CA -2.931 55.056 58.000 -0.023 0.000 0.946 111 F CB 2.123 41.107 39.000 -0.026 0.000 1.199 111 F HN -0.344 7.745 8.300 -0.352 0.000 0.473 112 T N -3.788 110.789 114.554 0.039 0.000 2.922 112 T HA 0.393 nan 4.350 nan 0.000 0.281 112 T C 0.398 175.124 174.700 0.043 0.000 1.005 112 T CA -2.182 59.896 62.100 -0.037 0.000 0.982 112 T CB 2.988 71.847 68.868 -0.014 0.000 1.158 112 T HN 0.096 8.427 8.240 0.152 0.000 0.566 113 A N 1.268 124.092 122.820 0.005 0.000 1.892 113 A HA -0.315 nan 4.320 nan 0.000 0.218 113 A C 1.279 178.899 177.584 0.060 0.000 1.188 113 A CA 3.263 55.319 52.037 0.032 0.000 0.631 113 A CB -0.586 18.416 19.000 0.004 0.000 0.822 113 A HN 0.603 8.736 8.150 -0.029 0.000 0.447 114 A N -3.076 119.771 122.820 0.045 0.000 1.877 114 A HA -0.329 nan 4.320 nan 0.000 0.216 114 A C 2.018 179.635 177.584 0.054 0.000 1.186 114 A CA 3.206 55.269 52.037 0.044 0.000 0.620 114 A CB -0.921 18.096 19.000 0.028 0.000 0.822 114 A HN 0.044 8.212 8.150 0.030 0.000 0.443 115 T N 2.405 117.003 114.554 0.073 0.000 2.684 115 T HA -0.397 nan 4.350 nan 0.000 0.267 115 T C 1.954 176.688 174.700 0.056 0.000 1.036 115 T CA 4.575 66.717 62.100 0.071 0.000 1.148 115 T CB -0.572 68.377 68.868 0.135 0.000 0.863 115 T HN -0.724 7.562 8.240 0.076 0.000 0.436 116 L N 1.134 122.442 121.223 0.142 0.000 1.989 116 L HA -0.479 nan 4.340 nan 0.000 0.211 116 L C 1.315 178.199 176.870 0.024 0.000 1.071 116 L CA 3.400 58.295 54.840 0.090 0.000 0.749 116 L CB -0.164 42.017 42.059 0.203 0.000 0.890 116 L HN 0.240 8.603 8.230 0.221 0.000 0.431 117 E N -0.839 119.403 120.200 0.070 0.000 2.058 117 E HA -0.512 nan 4.350 nan 0.000 0.194 117 E C 2.117 178.749 176.600 0.053 0.000 0.997 117 E CA 3.785 60.246 56.400 0.101 0.000 0.801 117 E CB -0.151 29.617 29.700 0.112 0.000 0.746 117 E HN 0.110 8.522 8.360 0.087 0.000 0.450 118 E N -0.767 119.446 120.200 0.022 0.000 2.070 118 E HA -0.379 nan 4.350 nan 0.000 0.197 118 E C 2.718 179.287 176.600 -0.052 0.000 1.004 118 E CA 3.284 59.680 56.400 -0.007 0.000 0.805 118 E CB -0.477 29.214 29.700 -0.016 0.000 0.744 118 E HN 0.060 8.437 8.360 0.028 0.000 0.451 119 K N -1.054 119.294 120.400 -0.086 0.000 2.026 119 K HA -0.256 nan 4.320 nan 0.000 0.208 119 K C 2.582 179.087 176.600 -0.159 0.000 1.048 119 K CA 2.380 58.587 56.287 -0.133 0.000 0.929 119 K CB -0.431 31.969 32.500 -0.166 0.000 0.713 119 K HN -0.556 7.649 8.250 -0.075 0.000 0.439 120 L N -0.392 120.725 121.223 -0.177 0.000 1.989 120 L HA -0.527 nan 4.340 nan 0.000 0.211 120 L C 2.069 178.541 176.870 -0.663 0.000 1.071 120 L CA 3.379 57.967 54.840 -0.421 0.000 0.749 120 L CB -0.670 41.285 42.059 -0.173 0.000 0.890 120 L HN 0.291 8.454 8.230 -0.112 0.000 0.431 121 N N -1.376 117.225 118.700 -0.165 0.000 2.036 121 N HA -0.400 nan 4.740 nan 0.000 0.195 121 N C 2.149 177.634 175.510 -0.042 0.000 1.037 121 N CA 3.116 56.180 53.050 0.024 0.000 0.855 121 N CB -0.659 37.879 38.487 0.085 0.000 1.033 121 N HN 0.027 8.381 8.380 -0.044 0.000 0.423 122 K N 0.785 121.133 120.400 -0.085 0.000 2.032 122 K HA -0.312 nan 4.320 nan 0.000 0.209 122 K C 2.285 178.830 176.600 -0.093 0.000 1.048 122 K CA 3.347 59.594 56.287 -0.067 0.000 0.927 122 K CB -0.041 32.415 32.500 -0.074 0.000 0.712 122 K HN -0.524 7.675 8.250 -0.085 0.000 0.441 123 I N -0.706 119.746 120.570 -0.197 0.000 2.163 123 I HA -0.542 nan 4.170 nan 0.000 0.243 123 I C 2.124 178.176 176.117 -0.109 0.000 1.085 123 I CA 4.069 65.247 61.300 -0.203 0.000 1.347 123 I CB -0.093 37.749 38.000 -0.264 0.000 1.044 123 I HN -0.145 7.915 8.210 -0.249 0.000 0.408 124 F N -1.458 118.547 119.950 0.092 0.000 2.126 124 F HA -0.460 nan 4.527 nan 0.000 0.299 124 F C 2.499 178.327 175.800 0.046 0.000 1.096 124 F CA 1.528 59.573 58.000 0.075 0.000 1.255 124 F CB -1.483 37.578 39.000 0.101 0.000 0.997 124 F HN -0.036 7.848 8.300 -0.694 0.000 0.479 125 E N -0.865 119.440 120.200 0.174 0.000 2.051 125 E HA -0.390 nan 4.350 nan 0.000 0.192 125 E C 2.990 179.633 176.600 0.070 0.000 0.991 125 E CA 3.016 59.481 56.400 0.108 0.000 0.799 125 E CB -0.336 29.407 29.700 0.073 0.000 0.748 125 E HN -0.204 8.232 8.360 0.126 0.000 0.449 126 K N -0.070 120.356 120.400 0.042 0.000 2.032 126 K HA -0.309 nan 4.320 nan 0.000 0.209 126 K C 2.160 178.776 176.600 0.028 0.000 1.048 126 K CA 2.719 59.019 56.287 0.022 0.000 0.927 126 K CB -0.064 32.434 32.500 -0.004 0.000 0.712 126 K HN -0.480 7.786 8.250 0.027 0.000 0.441 127 L N -2.383 118.867 121.223 0.044 0.000 2.141 127 L HA -0.170 nan 4.340 nan 0.000 0.209 127 L C 1.063 177.965 176.870 0.053 0.000 1.094 127 L CA 1.506 56.374 54.840 0.046 0.000 0.763 127 L CB 0.364 42.470 42.059 0.078 0.000 0.908 127 L HN -0.305 7.958 8.230 0.056 0.000 0.437 128 G N -2.417 106.427 108.800 0.073 0.000 2.221 128 G HA2 -0.430 nan 3.960 nan 0.000 0.265 128 G HA3 -0.430 nan 3.960 nan 0.000 0.265 128 G C -0.092 174.841 174.900 0.054 0.000 1.041 128 G CA 0.192 45.328 45.100 0.060 0.000 0.807 128 G HN -0.472 7.734 8.290 0.090 0.138 0.502 129 M N 0.000 119.644 119.600 0.074 0.000 2.572 129 M HA 0.000 nan 4.480 nan 0.000 0.227 129 M CA 0.000 55.322 55.300 0.037 0.000 0.988 129 M CB 0.000 32.626 32.600 0.043 0.000 1.302 129 M HN 0.000 8.341 8.290 0.118 0.020 0.411