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 2oar_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGFKEFLA RGNIVDLAVA VVIGTAFTAL VTKFTDSIIT PLINRIGVNA DATA SEQUENCE QSDVGILRIG IGGGQTIDLN VLLSAAINFF LIAFAVYFLV VLPYNTLRKK DATA SEQUENCE GEVEQPGDTQ VVLLTEIRDL LAQTN 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N 1.870 123.126 121.223 0.054 0.000 2.131 2 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 2 L C 2.431 179.366 176.870 0.109 0.000 1.092 2 L CA 1.756 56.639 54.840 0.073 0.000 0.759 2 L CB -0.209 41.876 42.059 0.042 0.000 0.903 2 L HN 0.322 nan 8.230 nan 0.000 0.435 3 K N -0.487 119.962 120.400 0.082 0.000 2.057 3 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 3 K C 1.869 178.526 176.600 0.096 0.000 1.050 3 K CA 1.412 57.745 56.287 0.076 0.000 0.935 3 K CB -0.295 32.234 32.500 0.048 0.000 0.715 3 K HN 0.447 nan 8.250 nan 0.000 0.439 4 G N 0.344 109.209 108.800 0.109 0.000 2.394 4 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 4 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 4 G C 1.314 176.328 174.900 0.190 0.000 1.165 4 G CA 0.250 45.415 45.100 0.109 0.000 0.784 4 G HN 0.274 nan 8.290 nan 0.000 0.535 5 F N 1.178 121.172 119.950 0.072 0.000 2.146 5 F HA 0.100 4.626 4.527 -0.000 0.000 0.298 5 F C 2.617 178.489 175.800 0.120 0.000 1.096 5 F CA 1.703 59.772 58.000 0.114 0.000 1.275 5 F CB -0.020 39.026 39.000 0.076 0.000 1.008 5 F HN 0.100 nan 8.300 nan 0.000 0.480 6 K N 0.211 120.750 120.400 0.232 0.000 2.097 6 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 6 K C 2.125 178.777 176.600 0.087 0.000 1.050 6 K CA 1.684 58.050 56.287 0.131 0.000 0.938 6 K CB -0.261 32.307 32.500 0.114 0.000 0.718 6 K HN 0.296 nan 8.250 nan 0.000 0.442 7 E N -0.621 119.640 120.200 0.103 0.000 2.106 7 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 7 E C 1.681 178.373 176.600 0.154 0.000 0.984 7 E CA 0.758 57.216 56.400 0.096 0.000 0.806 7 E CB -0.062 29.685 29.700 0.078 0.000 0.750 7 E HN 0.276 nan 8.360 nan 0.000 0.458 8 F N 0.971 120.878 119.950 -0.073 0.000 2.259 8 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 8 F C 1.740 177.457 175.800 -0.139 0.000 1.088 8 F CA 0.856 58.783 58.000 -0.122 0.000 1.358 8 F CB -0.185 38.697 39.000 -0.197 0.000 1.040 8 F HN 0.021 nan 8.300 nan 0.000 0.505 9 L N -0.765 120.402 121.223 -0.093 0.000 2.109 9 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 9 L C 2.665 179.473 176.870 -0.103 0.000 1.086 9 L CA 1.052 55.793 54.840 -0.165 0.000 0.760 9 L CB -1.110 40.888 42.059 -0.101 0.000 0.910 9 L HN 0.097 nan 8.230 nan 0.000 0.437 10 A N 0.473 123.270 122.820 -0.037 0.000 1.969 10 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 10 A C 2.325 179.886 177.584 -0.038 0.000 1.169 10 A CA 1.602 53.625 52.037 -0.024 0.000 0.635 10 A CB -0.451 18.553 19.000 0.005 0.000 0.810 10 A HN 0.321 nan 8.150 nan 0.000 0.445 11 R N 0.920 121.399 120.500 -0.034 0.000 2.159 11 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 11 R C 1.426 177.644 176.300 -0.137 0.000 1.131 11 R CA 1.111 57.190 56.100 -0.035 0.000 0.982 11 R CB -1.394 28.950 30.300 0.074 0.000 0.868 11 R HN 0.315 nan 8.270 nan 0.000 0.453 12 G N 1.230 109.907 108.800 -0.205 0.000 2.686 12 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.280 12 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.280 12 G C 0.420 175.226 174.900 -0.156 0.000 0.666 12 G CA 0.355 45.308 45.100 -0.245 0.000 2.114 12 G HN 0.528 nan 8.290 nan 0.000 0.553 13 N N 1.907 120.524 118.700 -0.138 0.000 2.244 13 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 13 N C 2.034 177.474 175.510 -0.117 0.000 1.016 13 N CA 1.014 54.009 53.050 -0.093 0.000 0.866 13 N CB -0.128 38.316 38.487 -0.071 0.000 0.980 13 N HN 0.535 nan 8.380 nan 0.000 0.430 14 I N -0.448 120.014 120.570 -0.181 0.000 2.208 14 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 14 I C 2.034 178.047 176.117 -0.172 0.000 1.097 14 I CA 0.810 61.983 61.300 -0.211 0.000 1.363 14 I CB -0.485 37.283 38.000 -0.387 0.000 1.051 14 I HN 0.006 nan 8.210 nan 0.000 0.413 15 V N 1.126 120.935 119.914 -0.176 0.000 2.332 15 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 15 V C 2.024 178.067 176.094 -0.085 0.000 1.055 15 V CA 2.327 64.553 62.300 -0.124 0.000 1.038 15 V CB -0.798 30.959 31.823 -0.109 0.000 0.651 15 V HN 0.392 nan 8.190 nan 0.000 0.450 16 D N -0.127 120.225 120.400 -0.079 0.000 2.104 16 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 16 D C 2.050 178.315 176.300 -0.059 0.000 0.994 16 D CA 1.321 55.285 54.000 -0.060 0.000 0.830 16 D CB -0.217 40.551 40.800 -0.054 0.000 0.959 16 D HN 0.365 nan 8.370 nan 0.000 0.452 17 L N 0.155 121.338 121.223 -0.067 0.000 2.027 17 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 17 L C 2.132 178.972 176.870 -0.050 0.000 1.074 17 L CA 1.349 56.154 54.840 -0.058 0.000 0.745 17 L CB -0.265 41.757 42.059 -0.061 0.000 0.898 17 L HN 0.051 nan 8.230 nan 0.000 0.433 18 A N -0.462 122.323 122.820 -0.058 0.000 1.908 18 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 18 A C 2.176 179.742 177.584 -0.029 0.000 1.181 18 A CA 1.965 53.976 52.037 -0.043 0.000 0.627 18 A CB -0.982 17.986 19.000 -0.054 0.000 0.818 18 A HN 0.349 nan 8.150 nan 0.000 0.445 19 V N -0.108 119.786 119.914 -0.034 0.000 2.343 19 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 19 V C 3.046 179.126 176.094 -0.024 0.000 1.051 19 V CA 1.933 64.219 62.300 -0.024 0.000 1.036 19 V CB -1.321 30.485 31.823 -0.028 0.000 0.654 19 V HN 0.627 nan 8.190 nan 0.000 0.451 20 A N 0.646 123.445 122.820 -0.035 0.000 1.908 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 20 A C 2.435 180.005 177.584 -0.024 0.000 1.181 20 A CA 2.354 54.367 52.037 -0.041 0.000 0.627 20 A CB -0.822 18.147 19.000 -0.052 0.000 0.818 20 A HN 0.673 nan 8.150 nan 0.000 0.445 21 V N -2.557 117.348 119.914 -0.015 0.000 2.515 21 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 21 V C 2.130 178.234 176.094 0.016 0.000 1.058 21 V CA 2.081 64.382 62.300 0.002 0.000 1.064 21 V CB -1.125 30.700 31.823 0.003 0.000 0.675 21 V HN 0.186 nan 8.190 nan 0.000 0.461 22 V N 0.827 120.747 119.914 0.011 0.000 2.295 22 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 22 V C 2.492 178.608 176.094 0.037 0.000 1.049 22 V CA 2.816 65.130 62.300 0.023 0.000 1.024 22 V CB -0.494 31.339 31.823 0.016 0.000 0.648 22 V HN 0.539 nan 8.190 nan 0.000 0.447 23 I N 0.383 120.968 120.570 0.026 0.000 2.353 23 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 23 I C 2.580 178.742 176.117 0.075 0.000 1.119 23 I CA 1.494 62.819 61.300 0.042 0.000 1.417 23 I CB -0.985 37.015 38.000 0.001 0.000 1.078 23 I HN 0.335 nan 8.210 nan 0.000 0.421 24 G N 0.956 109.783 108.800 0.044 0.000 2.421 24 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 24 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 24 G C 1.792 176.779 174.900 0.144 0.000 1.171 24 G CA 1.642 46.785 45.100 0.073 0.000 0.775 24 G HN 0.454 nan 8.290 nan 0.000 0.543 25 T N -0.188 114.426 114.554 0.100 0.000 2.812 25 T HA 0.203 4.553 4.350 -0.000 0.000 0.264 25 T C 2.628 177.390 174.700 0.103 0.000 1.042 25 T CA 1.615 63.772 62.100 0.095 0.000 1.140 25 T CB -0.445 68.460 68.868 0.062 0.000 0.870 25 T HN 0.335 nan 8.240 nan 0.000 0.445 26 A N 1.256 124.139 122.820 0.106 0.000 1.902 26 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 26 A C 2.076 179.734 177.584 0.125 0.000 1.181 26 A CA 1.604 53.699 52.037 0.097 0.000 0.623 26 A CB -1.111 17.944 19.000 0.091 0.000 0.818 26 A HN 0.545 nan 8.150 nan 0.000 0.443 27 F N 1.920 121.879 119.950 0.016 0.000 2.163 27 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 27 F C 2.658 178.472 175.800 0.023 0.000 1.094 27 F CA 2.400 60.408 58.000 0.015 0.000 1.290 27 F CB -0.760 38.245 39.000 0.007 0.000 1.017 27 F HN 0.316 nan 8.300 nan 0.000 0.483 28 T N -0.952 113.704 114.554 0.170 0.000 2.759 28 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 28 T C 2.146 176.802 174.700 -0.075 0.000 1.042 28 T CA 1.158 63.277 62.100 0.032 0.000 1.140 28 T CB -1.235 67.725 68.868 0.153 0.000 0.864 28 T HN 0.322 nan 8.240 nan 0.000 0.455 29 A N 1.414 124.219 122.820 -0.024 0.000 1.902 29 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 29 A C 2.334 179.878 177.584 -0.066 0.000 1.181 29 A CA 1.430 53.454 52.037 -0.021 0.000 0.623 29 A CB -0.975 18.031 19.000 0.009 0.000 0.818 29 A HN 0.438 nan 8.150 nan 0.000 0.443 30 L N -0.133 121.016 121.223 -0.124 0.000 2.046 30 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 30 L C 2.516 179.294 176.870 -0.155 0.000 1.077 30 L CA 1.757 56.520 54.840 -0.129 0.000 0.747 30 L CB -0.428 41.537 42.059 -0.157 0.000 0.896 30 L HN 0.201 nan 8.230 nan 0.000 0.432 31 V N -0.710 119.008 119.914 -0.328 0.000 2.343 31 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 31 V C 2.603 178.673 176.094 -0.040 0.000 1.051 31 V CA 2.138 64.284 62.300 -0.257 0.000 1.036 31 V CB -1.428 30.168 31.823 -0.378 0.000 0.654 31 V HN 0.728 nan 8.190 nan 0.000 0.451 32 T N -2.383 112.152 114.554 -0.031 0.000 2.867 32 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 32 T C 1.908 176.636 174.700 0.046 0.000 1.057 32 T CA 0.922 63.041 62.100 0.031 0.000 1.136 32 T CB -0.235 68.650 68.868 0.028 0.000 0.874 32 T HN 0.240 nan 8.240 nan 0.000 0.466 33 K N 0.653 121.073 120.400 0.033 0.000 2.057 33 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 33 K C 1.887 178.519 176.600 0.053 0.000 1.050 33 K CA 0.967 57.271 56.287 0.028 0.000 0.935 33 K CB -0.851 31.659 32.500 0.016 0.000 0.715 33 K HN 0.513 nan 8.250 nan 0.000 0.439 34 F N 2.266 122.178 119.950 -0.064 0.000 2.102 34 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 34 F C 2.068 177.839 175.800 -0.048 0.000 1.105 34 F CA 1.720 59.685 58.000 -0.057 0.000 1.239 34 F CB -0.701 38.256 39.000 -0.072 0.000 0.991 34 F HN -0.048 nan 8.300 nan 0.000 0.474 35 T N 0.374 115.123 114.554 0.325 0.000 2.720 35 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 35 T C 1.427 176.122 174.700 -0.009 0.000 1.037 35 T CA 1.774 63.987 62.100 0.188 0.000 1.144 35 T CB -0.403 68.558 68.868 0.155 0.000 0.864 35 T HN 0.280 nan 8.240 nan 0.000 0.444 36 D N 1.010 121.402 120.400 -0.013 0.000 2.097 36 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 36 D C 2.589 178.834 176.300 -0.093 0.000 0.984 36 D CA 1.577 55.552 54.000 -0.042 0.000 0.826 36 D CB -0.487 40.299 40.800 -0.022 0.000 0.973 36 D HN 0.499 nan 8.370 nan 0.000 0.460 37 S N 0.284 115.905 115.700 -0.132 0.000 2.345 37 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 37 S C 1.999 176.458 174.600 -0.234 0.000 1.031 37 S CA 0.533 58.636 58.200 -0.161 0.000 0.984 37 S CB -0.268 62.843 63.200 -0.147 0.000 0.874 37 S HN 0.044 nan 8.310 nan 0.000 0.451 38 I N 2.195 122.512 120.570 -0.421 0.000 2.277 38 I HA 0.088 4.258 4.170 -0.000 0.000 0.243 38 I C 2.514 178.459 176.117 -0.286 0.000 1.094 38 I CA 0.732 61.760 61.300 -0.452 0.000 1.393 38 I CB -1.333 36.143 38.000 -0.873 0.000 1.078 38 I HN 0.320 nan 8.210 nan 0.000 0.417 39 I N 0.560 120.977 120.570 -0.254 0.000 2.277 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 39 I C 2.412 178.487 176.117 -0.071 0.000 1.094 39 I CA 1.275 62.513 61.300 -0.103 0.000 1.393 39 I CB -0.720 37.274 38.000 -0.009 0.000 1.078 39 I HN 0.162 nan 8.210 nan 0.000 0.417 40 T N 1.801 116.314 114.554 -0.069 0.000 2.788 40 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 40 T C -0.536 174.133 174.700 -0.052 0.000 1.044 40 T CA 1.295 63.365 62.100 -0.049 0.000 1.139 40 T CB -1.413 67.430 68.868 -0.042 0.000 0.867 40 T HN 0.337 nan 8.240 nan 0.000 0.454 41 P HA 0.007 nan 4.420 nan 0.000 0.216 41 P C 1.445 178.715 177.300 -0.051 0.000 1.153 41 P CA 0.822 63.888 63.100 -0.058 0.000 0.848 41 P CB -0.119 31.539 31.700 -0.070 0.000 0.787 42 L N -0.318 120.871 121.223 -0.056 0.000 2.046 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 42 L C 2.700 179.549 176.870 -0.036 0.000 1.077 42 L CA 1.598 56.411 54.840 -0.044 0.000 0.747 42 L CB -1.452 40.580 42.059 -0.045 0.000 0.896 42 L HN -0.105 nan 8.230 nan 0.000 0.432 43 I N -0.357 120.191 120.570 -0.037 0.000 2.208 43 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 43 I C 2.003 178.102 176.117 -0.030 0.000 1.097 43 I CA 1.335 62.615 61.300 -0.033 0.000 1.363 43 I CB -1.471 36.508 38.000 -0.034 0.000 1.051 43 I HN 0.325 nan 8.210 nan 0.000 0.413 44 N N 0.574 119.255 118.700 -0.031 0.000 2.270 44 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 44 N C 1.937 177.432 175.510 -0.025 0.000 1.016 44 N CA 0.545 53.578 53.050 -0.028 0.000 0.870 44 N CB -0.290 38.180 38.487 -0.030 0.000 0.979 44 N HN 0.171 nan 8.380 nan 0.000 0.431 45 R N 1.084 121.568 120.500 -0.026 0.000 2.105 45 R HA -0.038 4.302 4.340 -0.000 0.000 0.239 45 R C 1.662 177.951 176.300 -0.020 0.000 1.135 45 R CA 1.009 57.095 56.100 -0.023 0.000 0.967 45 R CB -0.520 29.765 30.300 -0.024 0.000 0.861 45 R HN 0.306 nan 8.270 nan 0.000 0.442 46 I N -0.225 120.333 120.570 -0.020 0.000 2.130 46 I HA -0.068 4.102 4.170 -0.000 0.000 0.234 46 I C 1.421 177.528 176.117 -0.017 0.000 1.067 46 I CA 1.027 62.316 61.300 -0.018 0.000 1.339 46 I CB -0.965 37.024 38.000 -0.018 0.000 1.073 46 I HN 0.295 nan 8.210 nan 0.000 0.405 47 G N 1.578 110.366 108.800 -0.019 0.000 2.332 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.277 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.277 47 G C 0.455 175.346 174.900 -0.015 0.000 0.884 47 G CA 0.492 45.582 45.100 -0.018 0.000 1.251 47 G HN 0.277 nan 8.290 nan 0.000 0.462 48 V N 0.785 120.690 119.914 -0.015 0.000 3.577 48 V HA 0.021 4.141 4.120 -0.000 0.000 0.294 48 V C 1.806 177.892 176.094 -0.013 0.000 1.317 48 V CA 0.433 62.726 62.300 -0.012 0.000 1.169 48 V CB -0.506 31.310 31.823 -0.011 0.000 1.011 48 V HN 0.595 nan 8.190 nan 0.000 0.426 49 N N 2.036 120.727 118.700 -0.015 0.000 1.926 49 N HA 0.109 4.848 4.740 -0.000 0.000 0.224 49 N C 1.284 176.786 175.510 -0.014 0.000 1.082 49 N CA 0.742 53.783 53.050 -0.015 0.000 1.048 49 N CB -0.563 37.913 38.487 -0.018 0.000 1.362 49 N HN 0.314 nan 8.380 nan 0.000 0.515 50 A N 1.336 124.147 122.820 -0.015 0.000 1.700 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.334 50 A C 0.611 178.189 177.584 -0.011 0.000 0.978 50 A CA 0.874 52.903 52.037 -0.013 0.000 1.490 50 A CB -1.116 17.876 19.000 -0.013 0.000 0.700 50 A HN 0.500 nan 8.150 nan 0.000 0.210 51 Q N 0.962 120.755 119.800 -0.011 0.000 2.394 51 Q HA 0.783 5.123 4.340 -0.000 0.000 0.166 51 Q C 0.793 176.788 176.000 -0.008 0.000 1.037 51 Q CA 0.634 56.431 55.803 -0.009 0.000 1.023 51 Q CB 0.916 29.648 28.738 -0.009 0.000 2.067 51 Q HN 1.508 nan 8.270 nan 0.000 0.502 52 S N -1.625 114.071 115.700 -0.007 0.000 2.682 52 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 52 S C -1.823 172.774 174.600 -0.006 0.000 1.207 52 S CA -0.640 57.556 58.200 -0.007 0.000 0.987 52 S CB 0.829 64.025 63.200 -0.007 0.000 1.263 52 S HN 0.596 nan 8.310 nan 0.000 0.494 53 D N -1.164 119.233 120.400 -0.005 0.000 2.728 53 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 53 D C -1.248 175.050 176.300 -0.004 0.000 1.225 53 D CA -0.378 53.620 54.000 -0.005 0.000 0.748 53 D CB 1.805 42.603 40.800 -0.004 0.000 1.326 53 D HN 0.732 nan 8.370 nan 0.000 0.426 54 V N 0.836 120.748 119.914 -0.004 0.000 2.617 54 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 54 V C 1.102 177.193 176.094 -0.004 0.000 1.040 54 V CA 0.862 63.160 62.300 -0.004 0.000 1.149 54 V CB 0.652 32.473 31.823 -0.003 0.000 0.914 54 V HN 0.665 nan 8.190 nan 0.000 0.487 55 G N 5.058 113.856 108.800 -0.004 0.000 3.003 55 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 55 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 55 G C -0.761 174.137 174.900 -0.003 0.000 1.553 55 G CA -0.369 44.729 45.100 -0.004 0.000 1.078 55 G HN 0.655 nan 8.290 nan 0.000 0.550 56 I N 3.650 124.218 120.570 -0.003 0.000 2.697 56 I HA 0.185 4.355 4.170 -0.000 0.000 0.279 56 I C 0.272 176.388 176.117 -0.002 0.000 1.171 56 I CA -0.523 60.775 61.300 -0.003 0.000 1.135 56 I CB 1.151 39.150 38.000 -0.002 0.000 1.445 56 I HN 0.223 nan 8.210 nan 0.000 0.541 57 L N 5.048 126.269 121.223 -0.002 0.000 2.745 57 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 57 L C 1.336 178.205 176.870 -0.002 0.000 1.156 57 L CA 0.361 55.199 54.840 -0.002 0.000 0.982 57 L CB -0.154 41.904 42.059 -0.002 0.000 1.295 57 L HN 0.537 nan 8.230 nan 0.000 0.483 58 R N 4.560 125.059 120.500 -0.002 0.000 3.688 58 R HA 0.096 4.436 4.340 -0.000 0.000 0.194 58 R C 0.047 176.346 176.300 -0.001 0.000 1.677 58 R CA 0.292 56.391 56.100 -0.002 0.000 1.351 58 R CB -0.138 30.161 30.300 -0.001 0.000 1.338 58 R HN 0.737 nan 8.270 nan 0.000 0.731 59 I N -1.055 119.515 120.570 -0.001 0.000 5.084 59 I HA 0.012 4.182 4.170 -0.000 0.000 0.375 59 I C 0.937 177.053 176.117 -0.001 0.000 0.777 59 I CA 0.791 62.090 61.300 -0.001 0.000 1.615 59 I CB 0.122 38.121 38.000 -0.001 0.000 2.957 59 I HN 0.388 nan 8.210 nan 0.000 0.926 60 G N 0.289 109.088 108.800 -0.002 0.000 2.831 60 G HA2 0.427 4.387 3.960 -0.000 0.000 0.200 60 G HA3 0.427 4.387 3.960 -0.000 0.000 0.200 60 G C 0.774 175.673 174.900 -0.002 0.000 1.130 60 G CA 0.802 45.901 45.100 -0.002 0.000 0.678 60 G HN 0.053 nan 8.290 nan 0.000 0.795 61 I N -1.123 119.446 120.570 -0.002 0.000 1.753 61 I HA 0.542 4.712 4.170 -0.000 0.000 0.326 61 I C 0.341 176.457 176.117 -0.002 0.000 0.403 61 I CA 0.439 61.738 61.300 -0.002 0.000 3.301 61 I CB 0.309 38.308 38.000 -0.002 0.000 1.556 61 I HN 0.490 nan 8.210 nan 0.000 0.547 62 G N 0.194 108.992 108.800 -0.002 0.000 2.362 62 G HA2 0.454 4.414 3.960 -0.000 0.000 0.189 62 G HA3 0.454 4.414 3.960 -0.000 0.000 0.189 62 G C -0.216 174.682 174.900 -0.003 0.000 1.374 62 G CA 0.101 45.199 45.100 -0.003 0.000 1.140 62 G HN 1.087 nan 8.290 nan 0.000 0.611 63 G N -0.267 108.531 108.800 -0.003 0.000 4.167 63 G HA2 0.794 4.754 3.960 -0.000 0.000 0.201 63 G HA3 0.794 4.754 3.960 -0.000 0.000 0.201 63 G C 0.703 175.600 174.900 -0.004 0.000 1.186 63 G CA 1.571 46.669 45.100 -0.003 0.000 0.979 63 G HN 2.370 nan 8.290 nan 0.000 0.460 64 G N -0.813 107.985 108.800 -0.004 0.000 2.358 64 G HA2 0.554 4.514 3.960 -0.000 0.000 0.301 64 G HA3 0.554 4.514 3.960 -0.000 0.000 0.301 64 G C -2.288 172.609 174.900 -0.005 0.000 1.539 64 G CA -0.032 45.066 45.100 -0.004 0.000 0.893 64 G HN 0.624 nan 8.290 nan 0.000 0.636 65 Q N -0.507 119.290 119.800 -0.005 0.000 2.377 65 Q HA 0.780 5.120 4.340 -0.000 0.000 0.279 65 Q C -0.413 175.583 176.000 -0.006 0.000 1.049 65 Q CA -0.183 55.617 55.803 -0.006 0.000 0.825 65 Q CB 2.292 31.026 28.738 -0.005 0.000 1.401 65 Q HN 1.315 nan 8.270 nan 0.000 0.404 66 T N 0.212 114.761 114.554 -0.007 0.000 2.907 66 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 66 T C -0.516 174.179 174.700 -0.009 0.000 1.043 66 T CA -0.713 61.382 62.100 -0.008 0.000 1.003 66 T CB 0.736 69.599 68.868 -0.009 0.000 1.084 66 T HN 0.554 nan 8.240 nan 0.000 0.483 67 I N 2.473 123.037 120.570 -0.010 0.000 2.405 67 I HA 0.275 4.445 4.170 -0.000 0.000 0.280 67 I C -0.905 175.205 176.117 -0.012 0.000 1.027 67 I CA -0.773 60.520 61.300 -0.011 0.000 1.161 67 I CB 0.900 38.893 38.000 -0.010 0.000 1.300 67 I HN 0.709 nan 8.210 nan 0.000 0.463 68 D N 6.632 127.024 120.400 -0.013 0.000 2.316 68 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 68 D C 0.927 177.216 176.300 -0.018 0.000 1.171 68 D CA -0.366 53.624 54.000 -0.015 0.000 0.856 68 D CB 1.722 42.513 40.800 -0.015 0.000 1.090 68 D HN 0.332 nan 8.370 nan 0.000 0.476 69 L N 2.735 123.946 121.223 -0.019 0.000 2.298 69 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 69 L C 2.159 179.013 176.870 -0.026 0.000 1.084 69 L CA 0.592 55.419 54.840 -0.023 0.000 0.816 69 L CB -0.654 41.392 42.059 -0.021 0.000 0.967 69 L HN 0.514 nan 8.230 nan 0.000 0.460 70 N N 0.602 119.287 118.700 -0.025 0.000 2.149 70 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 70 N C 1.761 177.255 175.510 -0.027 0.000 1.019 70 N CA 1.557 54.590 53.050 -0.027 0.000 0.857 70 N CB -0.872 37.600 38.487 -0.024 0.000 0.997 70 N HN 0.226 nan 8.380 nan 0.000 0.426 71 V N 0.650 120.550 119.914 -0.024 0.000 2.379 71 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 71 V C 2.478 178.557 176.094 -0.024 0.000 1.044 71 V CA 1.035 63.322 62.300 -0.021 0.000 1.036 71 V CB -0.630 31.182 31.823 -0.018 0.000 0.664 71 V HN 0.264 nan 8.190 nan 0.000 0.453 72 L N -0.075 121.132 121.223 -0.027 0.000 2.017 72 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 72 L C 2.234 179.078 176.870 -0.042 0.000 1.073 72 L CA 2.564 57.385 54.840 -0.033 0.000 0.745 72 L CB -0.710 41.329 42.059 -0.033 0.000 0.894 72 L HN 0.419 nan 8.230 nan 0.000 0.432 73 L N -1.661 119.534 121.223 -0.047 0.000 2.109 73 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 73 L C 2.590 179.423 176.870 -0.062 0.000 1.086 73 L CA 1.521 56.322 54.840 -0.065 0.000 0.760 73 L CB -0.312 41.710 42.059 -0.061 0.000 0.910 73 L HN 0.421 nan 8.230 nan 0.000 0.437 74 S N -0.602 115.075 115.700 -0.039 0.000 2.368 74 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 74 S C 2.101 176.697 174.600 -0.006 0.000 1.029 74 S CA 1.159 59.344 58.200 -0.025 0.000 0.988 74 S CB -0.234 62.954 63.200 -0.020 0.000 0.838 74 S HN 0.614 nan 8.310 nan 0.000 0.462 75 A N 1.311 124.128 122.820 -0.005 0.000 1.898 75 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 75 A C 2.455 180.068 177.584 0.047 0.000 1.181 75 A CA 1.795 53.844 52.037 0.019 0.000 0.620 75 A CB -1.359 17.640 19.000 -0.001 0.000 0.819 75 A HN 0.728 nan 8.150 nan 0.000 0.442 76 A N 0.083 122.901 122.820 -0.004 0.000 1.902 76 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 76 A C 2.102 179.667 177.584 -0.032 0.000 1.181 76 A CA 1.559 53.589 52.037 -0.012 0.000 0.623 76 A CB -0.649 18.268 19.000 -0.137 0.000 0.818 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 I N 0.069 120.578 120.570 -0.102 0.000 2.286 77 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 77 I C 2.409 178.548 176.117 0.036 0.000 1.115 77 I CA 1.654 62.890 61.300 -0.106 0.000 1.392 77 I CB -0.500 37.452 38.000 -0.080 0.000 1.065 77 I HN 0.515 nan 8.210 nan 0.000 0.418 78 N N 1.413 120.165 118.700 0.087 0.000 2.069 78 N HA -0.282 4.457 4.740 -0.000 0.000 0.191 78 N C 1.878 177.508 175.510 0.199 0.000 1.031 78 N CA 1.596 54.721 53.050 0.124 0.000 0.852 78 N CB -0.386 38.173 38.487 0.120 0.000 1.018 78 N HN 0.241 nan 8.380 nan 0.000 0.423 79 F N -0.032 119.988 119.950 0.116 0.000 2.102 79 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 79 F C 1.698 177.673 175.800 0.291 0.000 1.105 79 F CA 1.208 59.326 58.000 0.196 0.000 1.239 79 F CB -0.573 38.567 39.000 0.233 0.000 0.991 79 F HN 0.001 nan 8.300 nan 0.000 0.474 80 F N 0.373 120.325 119.950 0.003 0.000 2.134 80 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 80 F C 2.338 177.976 175.800 -0.270 0.000 1.097 80 F CA 1.161 59.073 58.000 -0.148 0.000 1.264 80 F CB -1.271 37.608 39.000 -0.203 0.000 1.001 80 F HN -0.056 nan 8.300 nan 0.000 0.479 81 L N -0.456 120.741 121.223 -0.043 0.000 2.131 81 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 81 L C 2.280 179.148 176.870 -0.003 0.000 1.092 81 L CA 1.205 55.974 54.840 -0.119 0.000 0.759 81 L CB -0.671 41.313 42.059 -0.125 0.000 0.903 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 I N -0.417 120.159 120.570 0.009 0.000 2.286 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 82 I C 2.843 179.014 176.117 0.091 0.000 1.104 82 I CA 1.026 62.368 61.300 0.070 0.000 1.397 82 I CB -0.641 37.386 38.000 0.045 0.000 1.072 82 I HN 0.134 nan 8.210 nan 0.000 0.417 83 A N 1.287 124.078 122.820 -0.049 0.000 1.902 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 83 A C 2.090 179.837 177.584 0.271 0.000 1.181 83 A CA 1.652 53.681 52.037 -0.014 0.000 0.623 83 A CB -0.883 17.994 19.000 -0.205 0.000 0.818 83 A HN 0.312 nan 8.150 nan 0.000 0.443 84 F N 0.067 120.042 119.950 0.043 0.000 2.146 84 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 84 F C 2.829 178.755 175.800 0.212 0.000 1.096 84 F CA 0.439 58.557 58.000 0.196 0.000 1.275 84 F CB -1.035 38.041 39.000 0.126 0.000 1.008 84 F HN 0.261 nan 8.300 nan 0.000 0.480 85 A N -0.387 122.642 122.820 0.349 0.000 1.877 85 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 85 A C 2.443 180.164 177.584 0.229 0.000 1.186 85 A CA 1.904 54.109 52.037 0.279 0.000 0.620 85 A CB -1.332 17.869 19.000 0.336 0.000 0.822 85 A HN 0.243 nan 8.150 nan 0.000 0.443 86 V N -1.101 118.929 119.914 0.194 0.000 2.379 86 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 86 V C 2.260 178.387 176.094 0.054 0.000 1.044 86 V CA 2.449 64.760 62.300 0.019 0.000 1.036 86 V CB -0.697 31.125 31.823 -0.001 0.000 0.664 86 V HN 0.711 nan 8.190 nan 0.000 0.453 87 Y N -0.037 120.273 120.300 0.016 0.000 2.163 87 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 87 Y C 2.075 177.984 175.900 0.015 0.000 1.136 87 Y CA 2.288 60.377 58.100 -0.019 0.000 1.147 87 Y CB -0.767 37.654 38.460 -0.064 0.000 0.987 87 Y HN 0.318 nan 8.280 nan 0.000 0.509 88 F N -0.085 119.573 119.950 -0.487 0.000 2.128 88 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 88 F C 2.102 177.726 175.800 -0.293 0.000 1.100 88 F CA 1.465 59.127 58.000 -0.564 0.000 1.260 88 F CB -0.716 38.128 39.000 -0.260 0.000 1.009 88 F HN 0.219 nan 8.300 nan 0.000 0.476 89 L N -0.640 120.681 121.223 0.163 0.000 2.023 89 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 89 L C 2.135 178.988 176.870 -0.027 0.000 1.073 89 L CA 1.515 56.412 54.840 0.095 0.000 0.745 89 L CB -0.738 41.356 42.059 0.059 0.000 0.900 89 L HN -0.002 nan 8.230 nan 0.000 0.435 90 V N -1.608 118.260 119.914 -0.077 0.000 2.346 90 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 90 V C 2.348 178.403 176.094 -0.065 0.000 1.037 90 V CA 1.417 63.661 62.300 -0.093 0.000 1.029 90 V CB -0.202 31.533 31.823 -0.145 0.000 0.663 90 V HN 0.270 nan 8.190 nan 0.000 0.454 91 V N 0.180 120.038 119.914 -0.094 0.000 2.379 91 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 91 V C 2.331 178.345 176.094 -0.134 0.000 1.044 91 V CA 2.085 64.350 62.300 -0.059 0.000 1.036 91 V CB -0.482 31.381 31.823 0.066 0.000 0.664 91 V HN 0.553 nan 8.190 nan 0.000 0.453 92 L N 1.621 122.642 121.223 -0.337 0.000 2.017 92 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 92 L C 0.320 177.082 176.870 -0.180 0.000 1.073 92 L CA 2.066 56.701 54.840 -0.341 0.000 0.745 92 L CB -1.391 40.312 42.059 -0.594 0.000 0.894 92 L HN 0.298 nan 8.230 nan 0.000 0.432 93 P HA -0.218 nan 4.420 nan 0.000 0.217 93 P C 1.289 178.591 177.300 0.002 0.000 1.154 93 P CA 1.496 64.564 63.100 -0.054 0.000 0.841 93 P CB -0.288 31.396 31.700 -0.026 0.000 0.788 94 Y N 1.130 121.377 120.300 -0.088 0.000 2.263 94 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 94 Y C 2.418 178.282 175.900 -0.061 0.000 1.130 94 Y CA 1.712 59.772 58.100 -0.067 0.000 1.179 94 Y CB -0.919 37.505 38.460 -0.061 0.000 0.998 94 Y HN -0.129 nan 8.280 nan 0.000 0.532 95 N N -1.270 117.452 118.700 0.037 0.000 2.270 95 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 95 N C 1.683 177.140 175.510 -0.088 0.000 1.016 95 N CA 1.809 54.843 53.050 -0.026 0.000 0.870 95 N CB -0.219 38.271 38.487 0.005 0.000 0.979 95 N HN 0.215 nan 8.380 nan 0.000 0.431 96 T N 0.382 114.880 114.554 -0.093 0.000 2.821 96 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 96 T C 1.754 176.383 174.700 -0.118 0.000 1.046 96 T CA 0.603 62.644 62.100 -0.099 0.000 1.139 96 T CB -0.080 68.729 68.868 -0.098 0.000 0.871 96 T HN 0.171 nan 8.240 nan 0.000 0.454 97 L N 0.184 121.313 121.223 -0.157 0.000 2.156 97 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 97 L C 2.951 179.685 176.870 -0.226 0.000 1.095 97 L CA 0.875 55.603 54.840 -0.188 0.000 0.770 97 L CB -0.372 41.553 42.059 -0.222 0.000 0.914 97 L HN 0.043 nan 8.230 nan 0.000 0.439 98 R N 0.411 120.741 120.500 -0.285 0.000 2.073 98 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 98 R C 2.193 178.411 176.300 -0.137 0.000 1.120 98 R CA 1.022 56.979 56.100 -0.238 0.000 0.967 98 R CB -0.242 29.912 30.300 -0.243 0.000 0.862 98 R HN 0.327 nan 8.270 nan 0.000 0.436 99 K N 0.628 120.961 120.400 -0.112 0.000 2.025 99 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 99 K C 1.975 178.532 176.600 -0.072 0.000 1.049 99 K CA 1.080 57.321 56.287 -0.078 0.000 0.933 99 K CB 0.013 32.474 32.500 -0.066 0.000 0.714 99 K HN 0.090 nan 8.250 nan 0.000 0.438 100 K N -0.905 119.447 120.400 -0.080 0.000 2.288 100 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 100 K C 1.163 177.720 176.600 -0.070 0.000 1.048 100 K CA 0.893 57.139 56.287 -0.068 0.000 0.956 100 K CB 0.246 32.706 32.500 -0.067 0.000 0.746 100 K HN 0.430 nan 8.250 nan 0.000 0.461 101 G N 1.062 109.808 108.800 -0.090 0.000 2.194 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 101 G C 0.591 175.435 174.900 -0.094 0.000 0.987 101 G CA 0.410 45.457 45.100 -0.089 0.000 0.635 101 G HN 0.293 nan 8.290 nan 0.000 0.520 102 E N 0.136 120.277 120.200 -0.098 0.000 2.160 102 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 102 E C 1.642 178.184 176.600 -0.097 0.000 0.991 102 E CA 0.921 57.269 56.400 -0.086 0.000 0.810 102 E CB 0.035 29.690 29.700 -0.075 0.000 0.742 102 E HN 0.517 nan 8.360 nan 0.000 0.466 103 V N 1.100 120.919 119.914 -0.157 0.000 2.881 103 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 103 V C 0.409 176.441 176.094 -0.103 0.000 1.070 103 V CA -0.223 61.979 62.300 -0.163 0.000 1.074 103 V CB 1.430 33.015 31.823 -0.397 0.000 1.012 103 V HN 0.099 nan 8.190 nan 0.000 0.482 104 E N 2.035 122.211 120.200 -0.040 0.000 2.355 104 E HA 0.672 5.022 4.350 -0.000 0.000 0.261 104 E C -0.904 175.703 176.600 0.011 0.000 0.943 104 E CA -0.594 55.794 56.400 -0.019 0.000 0.806 104 E CB 1.790 31.483 29.700 -0.012 0.000 1.286 104 E HN 0.645 nan 8.360 nan 0.000 0.424 105 Q N 0.588 120.393 119.800 0.008 0.000 2.574 105 Q HA 0.176 4.516 4.340 -0.000 0.000 0.265 105 Q C -2.293 173.712 176.000 0.008 0.000 0.975 105 Q CA -1.384 54.430 55.803 0.018 0.000 0.923 105 Q CB 1.741 30.497 28.738 0.031 0.000 1.518 105 Q HN 0.389 nan 8.270 nan 0.000 0.401 106 P HA -0.191 nan 4.420 nan 0.000 0.216 106 P C 0.999 178.301 177.300 0.002 0.000 1.153 106 P CA 2.127 65.229 63.100 0.003 0.000 0.858 106 P CB 0.047 31.748 31.700 0.002 0.000 0.789 107 G N 0.194 108.997 108.800 0.005 0.000 2.418 107 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 107 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 107 G C 1.132 176.032 174.900 0.000 0.000 1.158 107 G CA 1.201 46.303 45.100 0.003 0.000 0.771 107 G HN 0.199 nan 8.290 nan 0.000 0.545 108 D N 0.275 120.675 120.400 -0.000 0.000 2.117 108 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 108 D C 2.965 179.260 176.300 -0.007 0.000 0.987 108 D CA 1.893 55.889 54.000 -0.006 0.000 0.829 108 D CB -0.409 40.385 40.800 -0.010 0.000 0.961 108 D HN 0.432 nan 8.370 nan 0.000 0.460 109 T N -1.150 113.401 114.554 -0.006 0.000 2.867 109 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 109 T C 1.836 176.533 174.700 -0.005 0.000 1.057 109 T CA 0.809 62.906 62.100 -0.006 0.000 1.136 109 T CB -0.352 68.513 68.868 -0.006 0.000 0.874 109 T HN 0.177 nan 8.240 nan 0.000 0.466 110 Q N 0.600 120.398 119.800 -0.003 0.000 2.084 110 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 110 Q C 2.624 178.622 176.000 -0.004 0.000 0.978 110 Q CA 1.330 57.131 55.803 -0.003 0.000 0.844 110 Q CB -0.557 28.180 28.738 -0.002 0.000 0.898 110 Q HN 0.421 nan 8.270 nan 0.000 0.426 111 V N 0.374 120.286 119.914 -0.004 0.000 2.332 111 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 111 V C 2.276 178.366 176.094 -0.006 0.000 1.055 111 V CA 1.503 63.800 62.300 -0.005 0.000 1.038 111 V CB -0.486 31.333 31.823 -0.006 0.000 0.651 111 V HN 0.193 nan 8.190 nan 0.000 0.450 112 V N -0.307 119.603 119.914 -0.007 0.000 2.287 112 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 112 V C 2.283 178.373 176.094 -0.007 0.000 1.053 112 V CA 2.044 64.339 62.300 -0.008 0.000 1.027 112 V CB -0.544 31.273 31.823 -0.009 0.000 0.646 112 V HN 0.440 nan 8.190 nan 0.000 0.447 113 L N -1.028 120.192 121.223 -0.006 0.000 2.056 113 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 113 L C 2.494 179.362 176.870 -0.004 0.000 1.078 113 L CA 0.989 55.826 54.840 -0.005 0.000 0.749 113 L CB -0.541 41.515 42.059 -0.004 0.000 0.901 113 L HN 0.290 nan 8.230 nan 0.000 0.433 114 L N -0.184 121.037 121.223 -0.004 0.000 2.042 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 114 L C 2.628 179.495 176.870 -0.004 0.000 1.076 114 L CA 2.004 56.842 54.840 -0.003 0.000 0.749 114 L CB -1.581 40.477 42.059 -0.003 0.000 0.893 114 L HN 0.307 nan 8.230 nan 0.000 0.432 115 T N -0.566 113.985 114.554 -0.005 0.000 2.746 115 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 115 T C 1.733 176.430 174.700 -0.005 0.000 1.039 115 T CA 1.360 63.457 62.100 -0.005 0.000 1.142 115 T CB -0.080 68.784 68.868 -0.006 0.000 0.866 115 T HN 0.439 nan 8.240 nan 0.000 0.444 116 E N 0.667 120.864 120.200 -0.005 0.000 2.077 116 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 116 E C 2.211 178.809 176.600 -0.004 0.000 0.989 116 E CA 0.807 57.204 56.400 -0.005 0.000 0.800 116 E CB -0.207 29.490 29.700 -0.005 0.000 0.746 116 E HN 0.362 nan 8.360 nan 0.000 0.452 117 I N 1.342 121.910 120.570 -0.004 0.000 2.208 117 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 117 I C 2.610 178.725 176.117 -0.003 0.000 1.097 117 I CA 1.374 62.672 61.300 -0.003 0.000 1.363 117 I CB -1.110 36.888 38.000 -0.003 0.000 1.051 117 I HN 0.140 nan 8.210 nan 0.000 0.413 118 R N 1.155 121.653 120.500 -0.003 0.000 2.091 118 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 118 R C 1.788 178.086 176.300 -0.003 0.000 1.136 118 R CA 2.092 58.190 56.100 -0.003 0.000 0.959 118 R CB -0.156 30.142 30.300 -0.004 0.000 0.856 118 R HN 0.281 nan 8.270 nan 0.000 0.437 119 D N 0.740 121.137 120.400 -0.004 0.000 2.144 119 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 119 D C 2.030 178.327 176.300 -0.004 0.000 0.984 119 D CA 1.153 55.150 54.000 -0.004 0.000 0.834 119 D CB -0.156 40.641 40.800 -0.005 0.000 0.955 119 D HN 0.310 nan 8.370 nan 0.000 0.465 120 L N -0.127 121.094 121.223 -0.003 0.000 2.072 120 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 120 L C 2.339 179.208 176.870 -0.003 0.000 1.079 120 L CA 0.399 55.237 54.840 -0.003 0.000 0.752 120 L CB -0.416 41.641 42.059 -0.003 0.000 0.906 120 L HN 0.069 nan 8.230 nan 0.000 0.436 121 L N 0.592 121.814 121.223 -0.003 0.000 2.127 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 121 L C 2.628 179.497 176.870 -0.002 0.000 1.089 121 L CA 1.891 56.730 54.840 -0.002 0.000 0.757 121 L CB -0.708 41.350 42.059 -0.002 0.000 0.899 121 L HN 0.161 nan 8.230 nan 0.000 0.434 122 A N -1.622 121.196 122.820 -0.003 0.000 1.930 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 122 A C 2.128 179.711 177.584 -0.003 0.000 1.175 122 A CA 1.254 53.290 52.037 -0.003 0.000 0.627 122 A CB -0.432 18.566 19.000 -0.003 0.000 0.815 122 A HN 0.530 nan 8.150 nan 0.000 0.443 123 Q N -0.366 119.433 119.800 -0.003 0.000 2.170 123 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 123 Q C 1.898 177.896 176.000 -0.002 0.000 0.976 123 Q CA 1.870 57.672 55.803 -0.003 0.000 0.858 123 Q CB -0.938 27.799 28.738 -0.003 0.000 0.907 123 Q HN 0.639 nan 8.270 nan 0.000 0.433 124 T N 1.274 115.826 114.554 -0.002 0.000 3.077 124 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 124 T C 0.868 175.567 174.700 -0.002 0.000 1.146 124 T CA 0.318 62.417 62.100 -0.002 0.000 1.091 124 T CB -0.021 68.846 68.868 -0.002 0.000 0.892 124 T HN 0.193 nan 8.240 nan 0.000 0.533 125 N N 0.000 118.699 118.700 -0.002 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 125 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667