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 1wa3_1_B DATA FIRST_RESID 2 DATA SEQUENCE KMEELFKKHK IVAVLRANSV EEAKEKALAV FEGGVHLIEI TFTVPDADTV DATA SEQUENCE IKELSFLKEK GAIIGAGTVT SVEQCRKAVE SGAEFIVSPH LDEEISQFCK DATA SEQUENCE EKGVFYMPGV MTPTELVKAM KLGHTILKLF PGEVVGPQFV KAMKGPFPNV DATA SEQUENCE KFVPTGGVNL DNVcEWFKAG VLAVGVGSAL VKGTPDEVRE KAKAFVEKIR DATA SEQUENCE Gc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.492 176.600 -0.181 0.000 0.988 2 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.052 0.000 1.064 3 M N 1.928 121.340 119.600 -0.313 0.000 2.175 3 M HA -0.043 4.462 4.480 0.042 0.000 0.264 3 M C 1.943 177.939 176.300 -0.507 0.000 1.063 3 M CA 2.030 56.964 55.300 -0.611 0.000 1.119 3 M CB -0.671 31.241 32.600 -1.146 0.000 1.377 3 M HN 0.433 nan 8.290 nan 0.000 0.415 4 E N 0.630 120.649 120.200 -0.302 0.000 2.058 4 E HA -0.250 4.126 4.350 0.042 0.000 0.194 4 E C 1.589 178.179 176.600 -0.017 0.000 0.997 4 E CA 1.849 58.222 56.400 -0.046 0.000 0.801 4 E CB 0.127 29.817 29.700 -0.017 0.000 0.746 4 E HN 0.416 nan 8.360 nan 0.000 0.450 5 E N 0.341 120.496 120.200 -0.074 0.000 2.150 5 E HA -0.112 4.263 4.350 0.042 0.000 0.193 5 E C 2.046 178.598 176.600 -0.080 0.000 0.985 5 E CA 0.930 57.295 56.400 -0.059 0.000 0.814 5 E CB -0.060 29.603 29.700 -0.061 0.000 0.752 5 E HN 0.346 nan 8.360 nan 0.000 0.466 6 L N -0.733 120.405 121.223 -0.141 0.000 2.156 6 L HA -0.055 4.311 4.340 0.042 0.000 0.208 6 L C 1.973 178.796 176.870 -0.079 0.000 1.095 6 L CA 0.773 55.537 54.840 -0.126 0.000 0.770 6 L CB -0.298 41.643 42.059 -0.196 0.000 0.914 6 L HN 0.145 nan 8.230 nan 0.000 0.439 7 F N 0.536 120.429 119.950 -0.096 0.000 2.134 7 F HA -0.253 4.300 4.527 0.044 0.000 0.299 7 F C 2.744 178.539 175.800 -0.009 0.000 1.097 7 F CA 1.362 59.323 58.000 -0.066 0.000 1.264 7 F CB -0.044 38.885 39.000 -0.118 0.000 1.001 7 F HN -0.036 nan 8.300 nan 0.000 0.479 8 K N 0.965 121.466 120.400 0.168 0.000 2.057 8 K HA -0.222 4.123 4.320 0.042 0.000 0.206 8 K C 2.132 178.744 176.600 0.019 0.000 1.050 8 K CA 1.470 57.815 56.287 0.096 0.000 0.935 8 K CB -0.106 32.425 32.500 0.051 0.000 0.715 8 K HN 0.098 nan 8.250 nan 0.000 0.439 9 K N -0.569 119.785 120.400 -0.076 0.000 2.025 9 K HA -0.179 4.166 4.320 0.042 0.000 0.207 9 K C 1.583 178.014 176.600 -0.281 0.000 1.049 9 K CA 1.924 58.067 56.287 -0.239 0.000 0.933 9 K CB -0.112 32.137 32.500 -0.418 0.000 0.714 9 K HN 0.339 nan 8.250 nan 0.000 0.438 10 H N -0.487 118.579 119.070 -0.007 0.000 2.486 10 H HA 0.209 4.790 4.556 0.042 0.000 0.287 10 H C 0.400 175.776 175.328 0.080 0.000 1.010 10 H CA 0.746 56.798 56.048 0.007 0.000 1.324 10 H CB 0.544 30.300 29.762 -0.009 0.000 1.446 10 H HN 0.164 nan 8.280 nan 0.000 0.537 11 K N -0.445 120.111 120.400 0.260 0.000 3.572 11 K HA -0.221 4.124 4.320 0.042 0.000 0.306 11 K C -0.181 176.638 176.600 0.366 0.000 1.286 11 K CA 1.352 57.833 56.287 0.323 0.000 1.010 11 K CB -1.467 31.145 32.500 0.186 0.000 1.268 11 K HN 0.386 nan 8.250 nan 0.000 0.438 12 I N 0.143 120.874 120.570 0.268 0.000 2.607 12 I HA 0.289 4.484 4.170 0.042 0.000 0.290 12 I C -1.144 175.055 176.117 0.136 0.000 1.129 12 I CA -1.026 60.385 61.300 0.185 0.000 1.042 12 I CB 2.008 40.087 38.000 0.131 0.000 1.242 12 I HN -0.162 nan 8.210 nan 0.000 0.421 13 V N 6.975 126.950 119.914 0.101 0.000 2.417 13 V HA 0.629 4.774 4.120 0.042 0.000 0.291 13 V C 0.482 176.601 176.094 0.041 0.000 1.024 13 V CA -0.618 61.742 62.300 0.100 0.000 0.861 13 V CB 1.411 33.326 31.823 0.155 0.000 0.985 13 V HN 0.820 nan 8.190 nan 0.000 0.436 14 A N 4.713 127.560 122.820 0.047 0.000 2.404 14 A HA 0.595 4.941 4.320 0.042 0.000 0.273 14 A C -0.220 177.386 177.584 0.036 0.000 1.144 14 A CA -0.226 51.815 52.037 0.008 0.000 0.806 14 A CB 0.376 19.385 19.000 0.015 0.000 1.080 14 A HN 0.732 nan 8.150 nan 0.000 0.509 15 V N 5.342 125.259 119.914 0.005 0.000 2.304 15 V HA 0.189 4.335 4.120 0.042 0.000 0.269 15 V C -0.017 176.078 176.094 0.001 0.000 1.036 15 V CA -0.088 62.221 62.300 0.015 0.000 0.840 15 V CB 0.511 32.327 31.823 -0.011 0.000 1.036 15 V HN 0.723 nan 8.190 nan 0.000 0.466 16 L N 6.620 127.845 121.223 0.004 0.000 2.261 16 L HA 0.529 4.894 4.340 0.042 0.000 0.289 16 L C 0.450 177.310 176.870 -0.017 0.000 1.059 16 L CA -0.168 54.667 54.840 -0.008 0.000 0.816 16 L CB 0.676 42.726 42.059 -0.014 0.000 1.191 16 L HN 0.551 nan 8.230 nan 0.000 0.431 17 R N 2.867 123.360 120.500 -0.012 0.000 2.604 17 R HA 0.903 5.269 4.340 0.042 0.000 0.287 17 R C -0.698 175.594 176.300 -0.013 0.000 0.970 17 R CA -0.602 55.489 56.100 -0.014 0.000 0.946 17 R CB 2.309 32.607 30.300 -0.003 0.000 1.127 17 R HN 0.715 nan 8.270 nan 0.000 0.473 18 A N 1.224 124.032 122.820 -0.020 0.000 2.586 18 A HA 0.281 4.626 4.320 0.042 0.000 0.291 18 A C -0.875 176.696 177.584 -0.023 0.000 1.062 18 A CA -0.811 51.215 52.037 -0.018 0.000 0.666 18 A CB 1.264 20.250 19.000 -0.023 0.000 1.281 18 A HN 0.699 nan 8.150 nan 0.000 0.421 19 N N 0.146 118.835 118.700 -0.017 0.000 2.236 19 N HA 0.158 4.923 4.740 0.042 0.000 0.196 19 N C 0.133 175.629 175.510 -0.023 0.000 1.114 19 N CA 1.109 54.148 53.050 -0.017 0.000 0.859 19 N CB 0.627 39.108 38.487 -0.009 0.000 0.982 19 N HN 0.938 nan 8.380 nan 0.000 0.493 20 S N -2.296 113.388 115.700 -0.028 0.000 2.596 20 S HA 0.368 4.864 4.470 0.042 0.000 0.270 20 S C 0.914 175.490 174.600 -0.039 0.000 1.155 20 S CA -0.749 57.432 58.200 -0.031 0.000 0.827 20 S CB 1.300 64.488 63.200 -0.021 0.000 1.130 20 S HN -0.240 nan 8.310 nan 0.000 0.467 21 V N 1.468 121.356 119.914 -0.043 0.000 2.287 21 V HA -0.143 4.003 4.120 0.042 0.000 0.248 21 V C 2.543 178.619 176.094 -0.030 0.000 1.053 21 V CA 2.554 64.826 62.300 -0.046 0.000 1.027 21 V CB -1.198 30.599 31.823 -0.044 0.000 0.646 21 V HN 0.935 nan 8.190 nan 0.000 0.447 22 E N -0.115 120.073 120.200 -0.021 0.000 2.072 22 E HA -0.212 4.163 4.350 0.042 0.000 0.191 22 E C 2.241 178.837 176.600 -0.006 0.000 0.985 22 E CA 1.336 57.730 56.400 -0.011 0.000 0.801 22 E CB -0.247 29.448 29.700 -0.009 0.000 0.750 22 E HN 0.689 nan 8.360 nan 0.000 0.452 23 E N 0.247 120.441 120.200 -0.009 0.000 2.058 23 E HA -0.240 4.136 4.350 0.042 0.000 0.194 23 E C 1.990 178.585 176.600 -0.008 0.000 0.997 23 E CA 1.111 57.508 56.400 -0.005 0.000 0.801 23 E CB -0.117 29.578 29.700 -0.007 0.000 0.746 23 E HN 0.257 nan 8.360 nan 0.000 0.450 24 A N 1.316 124.124 122.820 -0.020 0.000 1.908 24 A HA -0.214 4.131 4.320 0.042 0.000 0.218 24 A C 2.054 179.627 177.584 -0.018 0.000 1.181 24 A CA 1.705 53.725 52.037 -0.027 0.000 0.627 24 A CB -0.364 18.605 19.000 -0.051 0.000 0.818 24 A HN 0.150 nan 8.150 nan 0.000 0.445 25 K N -0.672 119.722 120.400 -0.011 0.000 2.057 25 K HA -0.157 4.188 4.320 0.042 0.000 0.206 25 K C 2.138 178.752 176.600 0.023 0.000 1.050 25 K CA 1.302 57.594 56.287 0.007 0.000 0.935 25 K CB -0.161 32.354 32.500 0.026 0.000 0.715 25 K HN 0.745 nan 8.250 nan 0.000 0.439 26 E N 1.818 122.031 120.200 0.021 0.000 2.058 26 E HA -0.249 4.127 4.350 0.042 0.000 0.194 26 E C 1.692 178.310 176.600 0.030 0.000 0.997 26 E CA 1.596 58.013 56.400 0.029 0.000 0.801 26 E CB 0.130 29.842 29.700 0.021 0.000 0.746 26 E HN 0.151 nan 8.360 nan 0.000 0.450 27 K N 0.116 120.528 120.400 0.020 0.000 2.057 27 K HA -0.096 4.250 4.320 0.042 0.000 0.207 27 K C 2.148 178.764 176.600 0.026 0.000 1.049 27 K CA 1.133 57.433 56.287 0.023 0.000 0.931 27 K CB -0.168 32.340 32.500 0.014 0.000 0.714 27 K HN 0.203 nan 8.250 nan 0.000 0.440 28 A N 1.399 124.226 122.820 0.013 0.000 1.858 28 A HA -0.163 4.182 4.320 0.042 0.000 0.216 28 A C 2.122 179.727 177.584 0.034 0.000 1.190 28 A CA 1.386 53.426 52.037 0.004 0.000 0.617 28 A CB -0.792 18.182 19.000 -0.044 0.000 0.827 28 A HN 0.167 nan 8.150 nan 0.000 0.443 29 L N -0.754 120.493 121.223 0.040 0.000 2.042 29 L HA -0.235 4.131 4.340 0.042 0.000 0.210 29 L C 3.096 180.035 176.870 0.114 0.000 1.076 29 L CA 1.236 56.130 54.840 0.090 0.000 0.749 29 L CB -0.755 41.364 42.059 0.100 0.000 0.893 29 L HN 0.446 nan 8.230 nan 0.000 0.432 30 A N -0.402 122.464 122.820 0.077 0.000 1.902 30 A HA -0.147 4.198 4.320 0.042 0.000 0.217 30 A C 2.385 180.005 177.584 0.061 0.000 1.181 30 A CA 1.829 53.904 52.037 0.064 0.000 0.623 30 A CB -0.838 18.192 19.000 0.051 0.000 0.818 30 A HN 0.184 nan 8.150 nan 0.000 0.443 31 V N -1.488 118.466 119.914 0.067 0.000 2.453 31 V HA -0.170 3.975 4.120 0.042 0.000 0.247 31 V C 2.213 178.336 176.094 0.049 0.000 1.048 31 V CA 1.945 64.279 62.300 0.057 0.000 1.049 31 V CB -0.697 31.157 31.823 0.052 0.000 0.672 31 V HN 0.622 nan 8.190 nan 0.000 0.457 32 F N 1.417 121.316 119.950 -0.085 0.000 2.102 32 F HA -0.168 4.384 4.527 0.042 0.000 0.298 32 F C 2.336 178.054 175.800 -0.138 0.000 1.105 32 F CA 2.084 59.987 58.000 -0.161 0.000 1.239 32 F CB -0.259 38.631 39.000 -0.184 0.000 0.991 32 F HN 0.226 nan 8.300 nan 0.000 0.474 33 E N -0.497 119.671 120.200 -0.053 0.000 2.160 33 E HA -0.148 4.228 4.350 0.042 0.000 0.195 33 E C 2.242 178.763 176.600 -0.131 0.000 0.991 33 E CA 0.947 57.286 56.400 -0.103 0.000 0.810 33 E CB -0.608 29.103 29.700 0.018 0.000 0.742 33 E HN 0.529 nan 8.360 nan 0.000 0.466 34 G N -0.623 108.125 108.800 -0.086 0.000 2.920 34 G HA2 0.148 4.133 3.960 0.042 0.000 0.208 34 G HA3 0.148 4.133 3.960 0.042 0.000 0.208 34 G C 0.968 175.829 174.900 -0.065 0.000 1.159 34 G CA 0.264 45.335 45.100 -0.048 0.000 0.784 34 G HN 0.400 nan 8.290 nan 0.000 0.535 35 G N -1.458 107.233 108.800 -0.181 0.000 2.148 35 G HA2 -0.197 3.789 3.960 0.042 0.000 0.203 35 G HA3 -0.197 3.789 3.960 0.042 0.000 0.203 35 G C 0.029 174.921 174.900 -0.012 0.000 0.993 35 G CA -0.045 44.972 45.100 -0.138 0.000 0.661 35 G HN 0.619 nan 8.290 nan 0.000 0.518 36 V N 2.099 121.977 119.914 -0.060 0.000 2.385 36 V HA 0.379 4.524 4.120 0.042 0.000 0.269 36 V C 1.300 177.408 176.094 0.023 0.000 1.043 36 V CA -0.434 61.896 62.300 0.050 0.000 0.906 36 V CB 1.036 32.889 31.823 0.051 0.000 0.995 36 V HN 0.403 nan 8.190 nan 0.000 0.467 37 H N 4.015 123.047 119.070 -0.063 0.000 2.553 37 H HA 0.272 4.853 4.556 0.042 0.000 0.276 37 H C 0.285 175.567 175.328 -0.077 0.000 0.979 37 H CA 0.226 56.243 56.048 -0.052 0.000 1.268 37 H CB 0.775 30.275 29.762 -0.437 0.000 1.450 37 H HN 0.369 nan 8.280 nan 0.000 0.527 38 L N 2.545 123.776 121.223 0.013 0.000 2.260 38 L HA 0.341 4.706 4.340 0.042 0.000 0.289 38 L C -0.532 176.426 176.870 0.147 0.000 1.057 38 L CA -0.103 54.765 54.840 0.046 0.000 0.811 38 L CB 1.142 43.168 42.059 -0.054 0.000 1.184 38 L HN 0.002 nan 8.230 nan 0.000 0.429 39 I N 3.414 124.116 120.570 0.220 0.000 2.447 39 I HA 0.273 4.469 4.170 0.042 0.000 0.287 39 I C -0.249 175.984 176.117 0.193 0.000 1.023 39 I CA -0.377 61.014 61.300 0.152 0.000 1.083 39 I CB 2.299 40.323 38.000 0.040 0.000 1.245 39 I HN 0.606 nan 8.210 nan 0.000 0.434 40 E N 7.303 127.617 120.200 0.190 0.000 2.092 40 E HA 0.339 4.714 4.350 0.042 0.000 0.271 40 E C -0.909 175.706 176.600 0.025 0.000 0.919 40 E CA -0.779 55.702 56.400 0.135 0.000 0.760 40 E CB 1.026 30.896 29.700 0.284 0.000 1.106 40 E HN 0.396 nan 8.360 nan 0.000 0.408 41 I N 4.962 125.503 120.570 -0.048 0.000 2.363 41 I HA 0.047 4.242 4.170 0.042 0.000 0.292 41 I C 0.967 177.058 176.117 -0.042 0.000 1.075 41 I CA -0.197 61.061 61.300 -0.070 0.000 1.333 41 I CB -0.033 37.888 38.000 -0.132 0.000 1.415 41 I HN 0.495 nan 8.210 nan 0.000 0.502 42 T N 2.205 116.743 114.554 -0.028 0.000 2.913 42 T HA 0.269 4.644 4.350 0.042 0.000 0.297 42 T C 0.720 175.408 174.700 -0.020 0.000 1.029 42 T CA -0.323 61.796 62.100 0.031 0.000 1.104 42 T CB 0.819 69.695 68.868 0.015 0.000 0.964 42 T HN 0.289 nan 8.240 nan 0.000 0.532 43 F N 1.416 121.342 119.950 -0.039 0.000 2.816 43 F HA 0.104 4.657 4.527 0.045 0.000 0.302 43 F C 2.591 178.372 175.800 -0.032 0.000 1.178 43 F CA 0.550 58.528 58.000 -0.037 0.000 1.421 43 F CB -0.590 38.386 39.000 -0.039 0.000 1.114 43 F HN 0.844 nan 8.300 nan 0.000 0.573 44 T N -3.719 110.864 114.554 0.049 0.000 3.088 44 T HA 0.083 4.459 4.350 0.042 0.000 0.259 44 T C 0.801 175.477 174.700 -0.040 0.000 1.122 44 T CA 0.128 62.233 62.100 0.008 0.000 1.095 44 T CB -0.717 68.158 68.868 0.012 0.000 0.930 44 T HN -0.147 nan 8.240 nan 0.000 0.508 45 V N 4.088 123.949 119.914 -0.089 0.000 2.540 45 V HA 0.186 4.331 4.120 0.042 0.000 0.297 45 V C -2.088 173.923 176.094 -0.139 0.000 1.024 45 V CA -1.637 60.593 62.300 -0.116 0.000 1.105 45 V CB 0.189 31.925 31.823 -0.146 0.000 0.938 45 V HN 0.287 nan 8.190 nan 0.000 0.482 46 P HA 0.068 nan 4.420 nan 0.000 0.265 46 P C 0.034 177.261 177.300 -0.123 0.000 1.193 46 P CA 0.282 63.331 63.100 -0.086 0.000 0.765 46 P CB 0.163 31.830 31.700 -0.055 0.000 0.823 47 D N 1.438 121.764 120.400 -0.123 0.000 2.708 47 D HA -0.233 4.432 4.640 0.042 0.000 0.236 47 D C 1.194 177.356 176.300 -0.230 0.000 1.146 47 D CA 1.214 55.133 54.000 -0.136 0.000 0.662 47 D CB -1.236 39.513 40.800 -0.084 0.000 1.059 47 D HN 0.453 nan 8.370 nan 0.000 0.428 48 A N 0.732 123.303 122.820 -0.415 0.000 1.986 48 A HA -0.265 4.081 4.320 0.042 0.000 0.220 48 A C 1.973 179.262 177.584 -0.490 0.000 1.171 48 A CA 2.129 53.817 52.037 -0.581 0.000 0.640 48 A CB -0.101 18.244 19.000 -1.091 0.000 0.811 48 A HN 0.472 nan 8.150 nan 0.000 0.451 49 D N -1.096 119.064 120.400 -0.400 0.000 2.178 49 D HA -0.106 4.559 4.640 0.042 0.000 0.202 49 D C 1.610 177.859 176.300 -0.086 0.000 0.974 49 D CA 1.659 55.584 54.000 -0.126 0.000 0.841 49 D CB -1.284 39.553 40.800 0.061 0.000 0.953 49 D HN 0.308 nan 8.370 nan 0.000 0.478 50 T N 0.794 115.291 114.554 -0.094 0.000 2.720 50 T HA -0.100 4.276 4.350 0.042 0.000 0.268 50 T C 2.222 176.881 174.700 -0.068 0.000 1.037 50 T CA 1.440 63.502 62.100 -0.065 0.000 1.144 50 T CB -0.363 68.469 68.868 -0.059 0.000 0.864 50 T HN 0.046 nan 8.240 nan 0.000 0.444 51 V N 1.354 121.206 119.914 -0.103 0.000 2.287 51 V HA -0.167 3.978 4.120 0.042 0.000 0.248 51 V C 2.370 178.415 176.094 -0.080 0.000 1.053 51 V CA 1.551 63.797 62.300 -0.090 0.000 1.027 51 V CB -0.638 31.110 31.823 -0.124 0.000 0.646 51 V HN 0.487 nan 8.190 nan 0.000 0.447 52 I N -0.141 120.369 120.570 -0.100 0.000 2.179 52 I HA -0.288 3.908 4.170 0.042 0.000 0.242 52 I C 2.581 178.665 176.117 -0.054 0.000 1.088 52 I CA 2.033 63.282 61.300 -0.085 0.000 1.357 52 I CB -0.394 37.560 38.000 -0.077 0.000 1.051 52 I HN 0.277 nan 8.210 nan 0.000 0.409 53 K N 1.169 121.548 120.400 -0.034 0.000 2.057 53 K HA -0.181 4.164 4.320 0.042 0.000 0.206 53 K C 1.887 178.493 176.600 0.011 0.000 1.050 53 K CA 1.479 57.759 56.287 -0.011 0.000 0.935 53 K CB 0.017 32.513 32.500 -0.007 0.000 0.715 53 K HN 0.307 nan 8.250 nan 0.000 0.439 54 E N 0.198 120.406 120.200 0.013 0.000 2.358 54 E HA -0.070 4.306 4.350 0.042 0.000 0.195 54 E C 1.303 177.994 176.600 0.151 0.000 1.010 54 E CA 0.467 56.903 56.400 0.060 0.000 0.856 54 E CB 0.167 29.888 29.700 0.034 0.000 0.795 54 E HN 0.333 nan 8.360 nan 0.000 0.504 55 L N 1.024 122.276 121.223 0.050 0.000 2.611 55 L HA 0.025 4.390 4.340 0.042 0.000 0.229 55 L C 2.217 178.977 176.870 -0.184 0.000 1.137 55 L CA -0.013 54.789 54.840 -0.064 0.000 0.901 55 L CB -0.128 41.834 42.059 -0.161 0.000 1.098 55 L HN 0.132 nan 8.230 nan 0.000 0.456 56 S N 0.850 116.540 115.700 -0.018 0.000 2.400 56 S HA -0.270 4.226 4.470 0.042 0.000 0.232 56 S C 1.940 176.511 174.600 -0.049 0.000 1.025 56 S CA 1.297 59.474 58.200 -0.038 0.000 0.993 56 S CB -0.802 62.408 63.200 0.018 0.000 0.808 56 S HN 0.603 nan 8.310 nan 0.000 0.478 57 F N 1.763 121.661 119.950 -0.087 0.000 2.269 57 F HA 0.124 4.676 4.527 0.043 0.000 0.301 57 F C 1.800 177.521 175.800 -0.131 0.000 1.082 57 F CA 0.643 58.591 58.000 -0.086 0.000 1.360 57 F CB -0.650 38.308 39.000 -0.070 0.000 1.041 57 F HN 0.127 nan 8.300 nan 0.000 0.512 58 L N 0.652 121.229 121.223 -1.075 0.000 2.191 58 L HA -0.140 4.226 4.340 0.042 0.000 0.212 58 L C 2.471 179.016 176.870 -0.543 0.000 1.103 58 L CA 1.249 55.511 54.840 -0.964 0.000 0.769 58 L CB -0.719 40.638 42.059 -1.170 0.000 0.908 58 L HN 0.184 nan 8.230 nan 0.000 0.438 59 K N -0.114 120.086 120.400 -0.335 0.000 2.152 59 K HA -0.163 4.182 4.320 0.042 0.000 0.206 59 K C 1.815 178.364 176.600 -0.085 0.000 1.048 59 K CA 0.981 57.166 56.287 -0.169 0.000 0.933 59 K CB -0.044 32.395 32.500 -0.101 0.000 0.721 59 K HN 0.237 nan 8.250 nan 0.000 0.447 60 E N 0.863 121.024 120.200 -0.066 0.000 2.409 60 E HA -0.111 4.264 4.350 0.042 0.000 0.198 60 E C 1.106 177.721 176.600 0.024 0.000 1.024 60 E CA 0.931 57.331 56.400 -0.001 0.000 0.861 60 E CB 0.094 29.811 29.700 0.028 0.000 0.788 60 E HN 0.301 nan 8.360 nan 0.000 0.521 61 K N -0.614 119.780 120.400 -0.010 0.000 2.404 61 K HA 0.143 4.489 4.320 0.042 0.000 0.194 61 K C 0.883 177.630 176.600 0.244 0.000 1.023 61 K CA 0.502 56.855 56.287 0.110 0.000 1.094 61 K CB 0.775 33.334 32.500 0.098 0.000 0.841 61 K HN 0.167 nan 8.250 nan 0.000 0.523 62 G N 1.171 110.058 108.800 0.144 0.000 2.159 62 G HA2 -0.257 3.728 3.960 0.042 0.000 0.227 62 G HA3 -0.257 3.728 3.960 0.042 0.000 0.227 62 G C 0.199 175.258 174.900 0.266 0.000 0.986 62 G CA -0.054 45.185 45.100 0.233 0.000 0.651 62 G HN 0.420 nan 8.290 nan 0.000 0.523 63 A N -0.291 122.548 122.820 0.031 0.000 2.445 63 A HA 0.680 5.025 4.320 0.042 0.000 0.242 63 A C 0.130 177.694 177.584 -0.035 0.000 1.075 63 A CA 0.410 52.411 52.037 -0.060 0.000 0.777 63 A CB 0.285 18.977 19.000 -0.514 0.000 1.013 63 A HN 0.883 nan 8.150 nan 0.000 0.493 64 I N 2.875 123.457 120.570 0.019 0.000 2.382 64 I HA 0.307 4.502 4.170 0.042 0.000 0.286 64 I C -0.532 175.668 176.117 0.139 0.000 1.002 64 I CA 0.112 61.457 61.300 0.074 0.000 1.135 64 I CB 1.463 39.516 38.000 0.088 0.000 1.288 64 I HN 0.368 nan 8.210 nan 0.000 0.448 65 I N 5.286 125.868 120.570 0.020 0.000 2.378 65 I HA 0.660 4.855 4.170 0.042 0.000 0.291 65 I C 0.578 176.474 176.117 -0.368 0.000 0.992 65 I CA -0.113 61.124 61.300 -0.105 0.000 1.154 65 I CB 1.202 39.115 38.000 -0.146 0.000 1.315 65 I HN 0.676 nan 8.210 nan 0.000 0.448 66 G N 4.096 112.409 108.800 -0.812 0.000 3.140 66 G HA2 0.837 4.822 3.960 0.042 0.000 0.271 66 G HA3 0.837 4.822 3.960 0.042 0.000 0.271 66 G C -1.542 172.990 174.900 -0.613 0.000 1.370 66 G CA -0.611 43.678 45.100 -1.352 0.000 1.014 66 G HN 0.704 nan 8.290 nan 0.000 0.541 67 A N -1.430 121.151 122.820 -0.398 0.000 2.365 67 A HA 0.931 5.276 4.320 0.042 0.000 0.318 67 A C 0.139 177.765 177.584 0.071 0.000 1.091 67 A CA 0.088 52.119 52.037 -0.011 0.000 0.763 67 A CB 1.673 20.797 19.000 0.207 0.000 1.248 67 A HN 1.676 nan 8.150 nan 0.000 0.442 68 G N -0.925 107.966 108.800 0.152 0.000 3.042 68 G HA2 0.558 4.544 3.960 0.042 0.000 0.278 68 G HA3 0.558 4.544 3.960 0.042 0.000 0.278 68 G C -0.012 174.978 174.900 0.149 0.000 1.371 68 G CA 0.133 45.315 45.100 0.137 0.000 1.009 68 G HN 1.531 nan 8.290 nan 0.000 0.523 69 T N -1.265 113.330 114.554 0.067 0.000 3.897 69 T HA -0.212 4.163 4.350 0.042 0.000 0.353 69 T C 0.409 175.150 174.700 0.069 0.000 0.758 69 T CA 0.714 62.849 62.100 0.059 0.000 1.883 69 T CB -1.790 67.110 68.868 0.054 0.000 1.849 69 T HN 0.747 nan 8.240 nan 0.000 0.791 70 V N 2.282 122.209 119.914 0.022 0.000 2.427 70 V HA 0.341 4.486 4.120 0.042 0.000 0.268 70 V C 1.589 177.676 176.094 -0.011 0.000 1.046 70 V CA 0.763 62.986 62.300 -0.129 0.000 0.970 70 V CB 0.972 32.689 31.823 -0.176 0.000 1.001 70 V HN 0.798 nan 8.190 nan 0.000 0.476 71 T N -0.445 114.079 114.554 -0.049 0.000 3.040 71 T HA 0.274 4.649 4.350 0.042 0.000 0.266 71 T C 0.412 175.095 174.700 -0.029 0.000 1.005 71 T CA 0.294 62.420 62.100 0.043 0.000 0.906 71 T CB 0.199 69.045 68.868 -0.037 0.000 1.082 71 T HN 0.722 nan 8.240 nan 0.000 0.531 72 S N -0.605 115.013 115.700 -0.136 0.000 2.607 72 S HA 0.579 5.075 4.470 0.042 0.000 0.273 72 S C 0.692 175.128 174.600 -0.273 0.000 1.148 72 S CA -0.555 57.547 58.200 -0.163 0.000 0.833 72 S CB 1.541 64.654 63.200 -0.145 0.000 1.130 72 S HN -0.124 nan 8.310 nan 0.000 0.470 73 V N 1.460 121.199 119.914 -0.290 0.000 2.407 73 V HA -0.130 4.016 4.120 0.042 0.000 0.248 73 V C 2.643 178.425 176.094 -0.519 0.000 1.055 73 V CA 2.252 64.266 62.300 -0.477 0.000 1.049 73 V CB -1.140 30.432 31.823 -0.419 0.000 0.662 73 V HN 0.968 nan 8.190 nan 0.000 0.455 74 E N -0.209 119.790 120.200 -0.334 0.000 2.049 74 E HA -0.310 4.066 4.350 0.042 0.000 0.198 74 E C 2.383 178.806 176.600 -0.295 0.000 1.007 74 E CA 1.802 58.041 56.400 -0.267 0.000 0.809 74 E CB -0.143 29.457 29.700 -0.166 0.000 0.749 74 E HN 0.666 nan 8.360 nan 0.000 0.450 75 Q N -0.297 119.295 119.800 -0.347 0.000 2.124 75 Q HA -0.180 4.186 4.340 0.042 0.000 0.202 75 Q C 2.403 178.048 176.000 -0.591 0.000 0.977 75 Q CA 1.225 56.707 55.803 -0.535 0.000 0.850 75 Q CB -0.251 28.031 28.738 -0.761 0.000 0.901 75 Q HN 0.352 nan 8.270 nan 0.000 0.429 76 C N 0.611 119.601 119.300 -0.516 0.000 2.429 76 C HA -0.138 4.347 4.460 0.042 0.000 0.277 76 C C 2.748 177.557 174.990 -0.301 0.000 1.262 76 C CA 0.909 59.675 59.018 -0.421 0.000 1.733 76 C CB -0.745 26.709 27.740 -0.476 0.000 2.010 76 C HN 0.462 nan 8.230 nan 0.000 0.483 77 R N 0.460 120.686 120.500 -0.456 0.000 2.081 77 R HA -0.101 4.264 4.340 0.042 0.000 0.235 77 R C 2.347 178.622 176.300 -0.042 0.000 1.131 77 R CA 1.466 57.446 56.100 -0.199 0.000 0.960 77 R CB -0.222 29.911 30.300 -0.277 0.000 0.856 77 R HN 0.553 nan 8.270 nan 0.000 0.436 78 K N -0.064 120.289 120.400 -0.079 0.000 2.057 78 K HA -0.074 4.272 4.320 0.042 0.000 0.206 78 K C 2.143 178.798 176.600 0.092 0.000 1.050 78 K CA 1.238 57.540 56.287 0.024 0.000 0.935 78 K CB -0.152 32.392 32.500 0.073 0.000 0.715 78 K HN 0.195 nan 8.250 nan 0.000 0.439 79 A N 1.356 124.227 122.820 0.086 0.000 1.883 79 A HA -0.147 4.199 4.320 0.042 0.000 0.217 79 A C 2.444 180.077 177.584 0.082 0.000 1.186 79 A CA 1.646 53.780 52.037 0.161 0.000 0.624 79 A CB -0.805 18.255 19.000 0.099 0.000 0.822 79 A HN 0.072 nan 8.150 nan 0.000 0.444 80 V N 0.070 120.028 119.914 0.073 0.000 2.343 80 V HA -0.264 3.881 4.120 0.042 0.000 0.247 80 V C 2.387 178.521 176.094 0.067 0.000 1.051 80 V CA 2.213 64.563 62.300 0.084 0.000 1.036 80 V CB -0.894 31.018 31.823 0.148 0.000 0.654 80 V HN 0.623 nan 8.190 nan 0.000 0.451 81 E N 0.621 120.863 120.200 0.070 0.000 2.160 81 E HA -0.210 4.166 4.350 0.042 0.000 0.195 81 E C 2.219 178.842 176.600 0.038 0.000 0.991 81 E CA 1.689 58.120 56.400 0.052 0.000 0.810 81 E CB -0.175 29.554 29.700 0.049 0.000 0.742 81 E HN 0.752 nan 8.360 nan 0.000 0.466 82 S N -1.422 114.304 115.700 0.042 0.000 2.558 82 S HA 0.170 4.665 4.470 0.042 0.000 0.217 82 S C 1.364 175.969 174.600 0.009 0.000 0.975 82 S CA 0.437 58.653 58.200 0.026 0.000 0.912 82 S CB 0.900 64.120 63.200 0.033 0.000 0.776 82 S HN 0.331 nan 8.310 nan 0.000 0.526 83 G N 0.363 109.169 108.800 0.011 0.000 2.159 83 G HA2 0.054 4.040 3.960 0.042 0.000 0.170 83 G HA3 0.054 4.040 3.960 0.042 0.000 0.170 83 G C 0.164 175.049 174.900 -0.025 0.000 1.007 83 G CA -0.309 44.788 45.100 -0.005 0.000 0.672 83 G HN 1.157 nan 8.290 nan 0.000 0.507 84 A N 0.213 123.018 122.820 -0.025 0.000 2.524 84 A HA 0.575 4.921 4.320 0.042 0.000 0.250 84 A C 1.032 178.582 177.584 -0.056 0.000 1.078 84 A CA 1.151 53.137 52.037 -0.086 0.000 0.761 84 A CB 0.172 19.129 19.000 -0.072 0.000 1.012 84 A HN 0.504 nan 8.150 nan 0.000 0.500 85 E N 0.864 121.011 120.200 -0.088 0.000 2.452 85 E HA 0.206 4.582 4.350 0.042 0.000 0.197 85 E C -0.484 176.260 176.600 0.240 0.000 1.022 85 E CA 0.370 56.811 56.400 0.069 0.000 0.890 85 E CB 0.194 29.959 29.700 0.109 0.000 0.918 85 E HN 0.778 nan 8.360 nan 0.000 0.496 86 F N -1.144 118.885 119.950 0.132 0.000 2.686 86 F HA 0.590 5.141 4.527 0.040 0.000 0.311 86 F C -1.224 174.701 175.800 0.209 0.000 1.128 86 F CA -1.546 56.597 58.000 0.238 0.000 0.946 86 F CB 1.214 40.410 39.000 0.327 0.000 1.336 86 F HN -0.386 nan 8.300 nan 0.000 0.457 87 I N 2.797 123.623 120.570 0.427 0.000 2.582 87 I HA 0.635 4.830 4.170 0.042 0.000 0.292 87 I C -1.049 175.306 176.117 0.396 0.000 1.066 87 I CA -0.938 60.526 61.300 0.274 0.000 1.053 87 I CB 1.785 39.895 38.000 0.184 0.000 1.241 87 I HN 0.604 nan 8.210 nan 0.000 0.421 88 V N 4.236 124.331 119.914 0.303 0.000 2.789 88 V HA 0.685 4.830 4.120 0.042 0.000 0.311 88 V C -0.151 176.039 176.094 0.161 0.000 1.073 88 V CA -0.536 61.897 62.300 0.222 0.000 0.921 88 V CB 2.297 34.270 31.823 0.250 0.000 1.009 88 V HN 0.929 nan 8.190 nan 0.000 0.426 89 S N 3.727 119.489 115.700 0.104 0.000 2.599 89 S HA 0.657 5.152 4.470 0.042 0.000 0.287 89 S C -2.331 172.282 174.600 0.023 0.000 1.105 89 S CA -1.560 56.698 58.200 0.098 0.000 0.899 89 S CB 2.502 65.778 63.200 0.126 0.000 1.100 89 S HN 0.469 nan 8.310 nan 0.000 0.482 90 P HA 0.023 nan 4.420 nan 0.000 0.226 90 P C 0.168 177.611 177.300 0.239 0.000 1.153 90 P CA 1.267 64.356 63.100 -0.019 0.000 0.777 90 P CB -0.370 31.279 31.700 -0.085 0.000 0.794 91 H N -1.784 117.303 119.070 0.028 0.000 2.906 91 H HA 0.520 5.097 4.556 0.035 0.000 0.337 91 H C -1.039 174.298 175.328 0.015 0.000 1.257 91 H CA -1.626 54.446 56.048 0.040 0.000 1.192 91 H CB 0.477 30.267 29.762 0.047 0.000 1.912 91 H HN -0.212 nan 8.280 nan 0.000 0.573 92 L N 1.630 122.780 121.223 -0.121 0.000 2.272 92 L HA 0.325 4.690 4.340 0.042 0.000 0.289 92 L C -0.575 176.181 176.870 -0.190 0.000 1.032 92 L CA 0.017 54.742 54.840 -0.191 0.000 0.810 92 L CB 0.621 42.632 42.059 -0.080 0.000 1.205 92 L HN 0.677 nan 8.230 nan 0.000 0.422 93 D N 3.900 124.182 120.400 -0.198 0.000 2.471 93 D HA 0.131 4.796 4.640 0.042 0.000 0.245 93 D C 0.616 176.914 176.300 -0.004 0.000 1.116 93 D CA -0.211 53.727 54.000 -0.104 0.000 0.853 93 D CB 1.489 42.174 40.800 -0.193 0.000 1.123 93 D HN 0.709 nan 8.370 nan 0.000 0.540 94 E N 3.408 123.623 120.200 0.024 0.000 2.153 94 E HA -0.200 4.175 4.350 0.042 0.000 0.194 94 E C 0.923 177.535 176.600 0.020 0.000 0.988 94 E CA 1.051 57.478 56.400 0.045 0.000 0.811 94 E CB -0.059 29.667 29.700 0.044 0.000 0.746 94 E HN 0.616 nan 8.360 nan 0.000 0.466 95 E N 0.844 121.039 120.200 -0.008 0.000 2.072 95 E HA -0.070 4.306 4.350 0.042 0.000 0.191 95 E C 2.365 178.930 176.600 -0.057 0.000 0.985 95 E CA 1.069 57.456 56.400 -0.021 0.000 0.801 95 E CB -0.203 29.477 29.700 -0.033 0.000 0.750 95 E HN 0.271 nan 8.360 nan 0.000 0.452 96 I N 0.694 121.166 120.570 -0.164 0.000 2.226 96 I HA -0.269 3.926 4.170 0.042 0.000 0.245 96 I C 2.655 178.536 176.117 -0.393 0.000 1.100 96 I CA 0.736 61.825 61.300 -0.352 0.000 1.374 96 I CB -0.277 37.355 38.000 -0.613 0.000 1.057 96 I HN 0.064 nan 8.210 nan 0.000 0.413 97 S N 0.235 115.785 115.700 -0.250 0.000 2.359 97 S HA -0.250 4.246 4.470 0.042 0.000 0.224 97 S C 2.063 176.708 174.600 0.075 0.000 1.035 97 S CA 1.578 59.835 58.200 0.095 0.000 1.018 97 S CB -0.173 63.267 63.200 0.399 0.000 0.876 97 S HN 0.421 nan 8.310 nan 0.000 0.448 98 Q N -0.889 118.941 119.800 0.049 0.000 2.084 98 Q HA -0.127 4.238 4.340 0.042 0.000 0.202 98 Q C 1.954 177.972 176.000 0.029 0.000 0.978 98 Q CA 1.604 57.429 55.803 0.038 0.000 0.844 98 Q CB -0.349 28.414 28.738 0.040 0.000 0.898 98 Q HN 0.728 nan 8.270 nan 0.000 0.426 99 F N 0.515 120.409 119.950 -0.093 0.000 2.146 99 F HA -0.214 4.337 4.527 0.039 0.000 0.298 99 F C 2.214 177.965 175.800 -0.082 0.000 1.096 99 F CA 1.099 59.043 58.000 -0.093 0.000 1.275 99 F CB -0.349 38.574 39.000 -0.128 0.000 1.008 99 F HN 0.032 nan 8.300 nan 0.000 0.480 100 C N 0.724 120.010 119.300 -0.023 0.000 2.440 100 C HA -0.116 4.370 4.460 0.042 0.000 0.278 100 C C 2.736 177.670 174.990 -0.094 0.000 1.295 100 C CA 1.186 60.163 59.018 -0.070 0.000 1.738 100 C CB -1.091 26.660 27.740 0.018 0.000 1.987 100 C HN 0.515 nan 8.230 nan 0.000 0.492 101 K N 1.042 121.410 120.400 -0.053 0.000 2.044 101 K HA -0.207 4.138 4.320 0.042 0.000 0.210 101 K C 1.945 178.483 176.600 -0.104 0.000 1.049 101 K CA 1.721 57.977 56.287 -0.052 0.000 0.927 101 K CB -0.165 32.315 32.500 -0.034 0.000 0.713 101 K HN 0.560 nan 8.250 nan 0.000 0.443 102 E N 0.007 120.108 120.200 -0.166 0.000 2.077 102 E HA -0.169 4.206 4.350 0.042 0.000 0.193 102 E C 1.834 178.288 176.600 -0.244 0.000 0.989 102 E CA 0.912 57.193 56.400 -0.197 0.000 0.800 102 E CB 0.106 29.669 29.700 -0.228 0.000 0.746 102 E HN 0.124 nan 8.360 nan 0.000 0.452 103 K N -0.358 119.818 120.400 -0.374 0.000 2.418 103 K HA 0.014 4.359 4.320 0.042 0.000 0.195 103 K C 0.939 177.448 176.600 -0.151 0.000 1.035 103 K CA 0.696 56.787 56.287 -0.326 0.000 1.003 103 K CB 0.379 32.574 32.500 -0.509 0.000 0.793 103 K HN 0.286 nan 8.250 nan 0.000 0.494 104 G N 1.438 110.176 108.800 -0.103 0.000 2.272 104 G HA2 -0.219 3.767 3.960 0.042 0.000 0.280 104 G HA3 -0.219 3.767 3.960 0.042 0.000 0.280 104 G C -0.185 174.732 174.900 0.029 0.000 1.067 104 G CA 0.264 45.350 45.100 -0.024 0.000 0.902 104 G HN 0.103 nan 8.290 nan 0.000 0.500 105 V N 0.563 120.504 119.914 0.045 0.000 2.555 105 V HA 0.618 4.764 4.120 0.042 0.000 0.302 105 V C 0.475 176.703 176.094 0.224 0.000 1.038 105 V CA -1.177 61.202 62.300 0.132 0.000 0.887 105 V CB 1.645 33.534 31.823 0.109 0.000 0.991 105 V HN 0.442 nan 8.190 nan 0.000 0.434 106 F N 6.038 126.087 119.950 0.165 0.000 2.602 106 F HA 0.237 4.793 4.527 0.047 0.000 0.385 106 F C -0.546 175.457 175.800 0.338 0.000 1.063 106 F CA 0.125 58.260 58.000 0.224 0.000 1.233 106 F CB 0.057 39.178 39.000 0.202 0.000 1.067 106 F HN 0.538 nan 8.300 nan 0.000 0.564 107 Y N 8.412 128.410 120.300 -0.504 0.000 2.364 107 Y HA 0.465 5.037 4.550 0.037 0.000 0.340 107 Y C -1.097 174.363 175.900 -0.735 0.000 0.975 107 Y CA -2.121 55.737 58.100 -0.402 0.000 1.089 107 Y CB 1.397 39.788 38.460 -0.115 0.000 1.192 107 Y HN 0.676 nan 8.280 nan 0.000 0.454 108 M N 10.768 129.908 119.600 -0.765 0.000 2.027 108 M HA 0.451 4.957 4.480 0.042 0.000 0.329 108 M C -2.850 172.912 176.300 -0.898 0.000 0.971 108 M CA -2.087 52.776 55.300 -0.729 0.000 0.933 108 M CB 1.085 33.593 32.600 -0.154 0.000 1.392 108 M HN 0.369 nan 8.290 nan 0.000 0.394 109 P HA 0.289 nan 4.420 nan 0.000 0.274 109 P C -0.294 176.760 177.300 -0.410 0.000 1.237 109 P CA -0.082 62.482 63.100 -0.894 0.000 0.793 109 P CB 0.817 31.974 31.700 -0.906 0.000 0.977 110 G N 0.098 108.769 108.800 -0.215 0.000 2.371 110 G HA2 0.583 4.568 3.960 0.042 0.000 0.326 110 G HA3 0.583 4.568 3.960 0.042 0.000 0.326 110 G C -0.520 174.367 174.900 -0.023 0.000 1.127 110 G CA -0.570 44.492 45.100 -0.062 0.000 0.885 110 G HN 0.496 nan 8.290 nan 0.000 0.477 111 V N 0.219 120.137 119.914 0.006 0.000 3.078 111 V HA 0.750 4.896 4.120 0.042 0.000 0.311 111 V C 0.260 176.313 176.094 -0.069 0.000 1.138 111 V CA -1.014 61.291 62.300 0.009 0.000 1.007 111 V CB 2.140 33.994 31.823 0.052 0.000 1.045 111 V HN 0.786 nan 8.190 nan 0.000 0.432 112 M N 1.539 121.088 119.600 -0.085 0.000 2.231 112 M HA 0.312 4.817 4.480 0.042 0.000 0.347 112 M C 0.190 176.423 176.300 -0.112 0.000 0.901 112 M CA 0.672 55.822 55.300 -0.251 0.000 1.064 112 M CB 0.791 33.288 32.600 -0.172 0.000 1.861 112 M HN 1.100 nan 8.290 nan 0.000 0.638 113 T N -3.574 111.055 114.554 0.124 0.000 2.896 113 T HA 0.522 4.898 4.350 0.042 0.000 0.297 113 T C -2.754 172.130 174.700 0.307 0.000 1.108 113 T CA -1.425 60.848 62.100 0.288 0.000 1.004 113 T CB 1.863 70.823 68.868 0.155 0.000 1.159 113 T HN -0.241 nan 8.240 nan 0.000 0.499 114 P HA -0.006 nan 4.420 nan 0.000 0.218 114 P C 1.482 178.846 177.300 0.106 0.000 1.149 114 P CA 1.073 64.284 63.100 0.185 0.000 0.817 114 P CB -0.059 31.771 31.700 0.217 0.000 0.785 115 T N -0.539 114.082 114.554 0.111 0.000 2.777 115 T HA -0.130 4.246 4.350 0.042 0.000 0.266 115 T C 1.599 176.328 174.700 0.049 0.000 1.040 115 T CA 1.289 63.437 62.100 0.079 0.000 1.141 115 T CB -0.642 68.271 68.868 0.074 0.000 0.868 115 T HN 0.303 nan 8.240 nan 0.000 0.444 116 E N 0.844 121.078 120.200 0.057 0.000 2.077 116 E HA -0.069 4.306 4.350 0.042 0.000 0.193 116 E C 2.186 178.788 176.600 0.004 0.000 0.989 116 E CA 0.731 57.153 56.400 0.036 0.000 0.800 116 E CB -0.290 29.438 29.700 0.046 0.000 0.746 116 E HN 0.357 nan 8.360 nan 0.000 0.452 117 L N 0.775 121.999 121.223 0.001 0.000 1.989 117 L HA -0.220 4.146 4.340 0.042 0.000 0.211 117 L C 2.332 179.092 176.870 -0.184 0.000 1.071 117 L CA 1.238 56.020 54.840 -0.096 0.000 0.749 117 L CB -0.196 41.778 42.059 -0.142 0.000 0.890 117 L HN 0.022 nan 8.230 nan 0.000 0.431 118 V N 0.223 120.030 119.914 -0.178 0.000 2.332 118 V HA -0.341 3.804 4.120 0.042 0.000 0.248 118 V C 2.606 178.683 176.094 -0.027 0.000 1.055 118 V CA 2.280 64.519 62.300 -0.101 0.000 1.038 118 V CB -0.675 31.158 31.823 0.016 0.000 0.651 118 V HN 0.502 nan 8.190 nan 0.000 0.450 119 K N 0.176 120.573 120.400 -0.005 0.000 2.032 119 K HA -0.220 4.126 4.320 0.042 0.000 0.209 119 K C 2.198 178.813 176.600 0.024 0.000 1.048 119 K CA 1.723 58.021 56.287 0.017 0.000 0.927 119 K CB -0.375 32.139 32.500 0.023 0.000 0.712 119 K HN 0.435 nan 8.250 nan 0.000 0.441 120 A N 1.056 123.878 122.820 0.003 0.000 1.902 120 A HA -0.180 4.165 4.320 0.042 0.000 0.217 120 A C 2.135 179.767 177.584 0.081 0.000 1.181 120 A CA 1.851 53.910 52.037 0.036 0.000 0.623 120 A CB -0.512 18.449 19.000 -0.065 0.000 0.818 120 A HN 0.367 nan 8.150 nan 0.000 0.443 121 M N -0.683 118.913 119.600 -0.006 0.000 2.149 121 M HA -0.194 4.311 4.480 0.042 0.000 0.261 121 M C 2.002 178.306 176.300 0.006 0.000 1.064 121 M CA 1.780 57.072 55.300 -0.012 0.000 1.102 121 M CB -0.384 32.187 32.600 -0.049 0.000 1.369 121 M HN 0.303 nan 8.290 nan 0.000 0.408 122 K N 0.379 120.790 120.400 0.018 0.000 2.283 122 K HA -0.031 4.314 4.320 0.042 0.000 0.202 122 K C 1.491 178.103 176.600 0.020 0.000 1.048 122 K CA 0.809 57.109 56.287 0.021 0.000 0.948 122 K CB -0.119 32.398 32.500 0.028 0.000 0.742 122 K HN 0.367 nan 8.250 nan 0.000 0.458 123 L N -0.407 120.843 121.223 0.046 0.000 2.591 123 L HA 0.094 4.460 4.340 0.042 0.000 0.228 123 L C 1.027 177.835 176.870 -0.105 0.000 1.133 123 L CA 0.276 55.144 54.840 0.046 0.000 0.880 123 L CB 0.231 42.401 42.059 0.186 0.000 1.033 123 L HN 0.410 nan 8.230 nan 0.000 0.450 124 G N -1.166 107.560 108.800 -0.123 0.000 2.176 124 G HA2 -0.203 3.783 3.960 0.042 0.000 0.232 124 G HA3 -0.203 3.783 3.960 0.042 0.000 0.232 124 G C 0.137 174.845 174.900 -0.319 0.000 0.986 124 G CA -0.557 44.412 45.100 -0.218 0.000 0.643 124 G HN 0.389 nan 8.290 nan 0.000 0.522 125 H N 0.697 119.738 119.070 -0.048 0.000 2.527 125 H HA 0.508 5.087 4.556 0.039 0.000 0.321 125 H C 1.286 176.560 175.328 -0.090 0.000 1.087 125 H CA 0.822 56.820 56.048 -0.084 0.000 1.337 125 H CB 1.614 31.281 29.762 -0.158 0.000 1.440 125 H HN 0.347 nan 8.280 nan 0.000 0.490 126 T N -0.392 114.177 114.554 0.025 0.000 2.958 126 T HA 0.276 4.652 4.350 0.042 0.000 0.256 126 T C 0.757 175.403 174.700 -0.090 0.000 0.983 126 T CA -0.038 62.036 62.100 -0.043 0.000 0.924 126 T CB 0.436 69.293 68.868 -0.018 0.000 1.136 126 T HN 0.298 nan 8.240 nan 0.000 0.506 127 I N 3.192 123.760 120.570 -0.002 0.000 2.330 127 I HA 0.429 4.625 4.170 0.042 0.000 0.289 127 I C -1.004 175.045 176.117 -0.114 0.000 1.001 127 I CA -0.988 60.290 61.300 -0.036 0.000 1.193 127 I CB 1.460 39.567 38.000 0.177 0.000 1.345 127 I HN 0.053 nan 8.210 nan 0.000 0.461 128 L N 6.217 127.302 121.223 -0.229 0.000 2.381 128 L HA 0.453 4.819 4.340 0.042 0.000 0.268 128 L C -0.086 176.748 176.870 -0.059 0.000 0.997 128 L CA -0.775 53.958 54.840 -0.178 0.000 0.818 128 L CB 2.027 43.989 42.059 -0.162 0.000 1.310 128 L HN 0.580 nan 8.230 nan 0.000 0.416 129 K N 2.260 122.611 120.400 -0.081 0.000 2.249 129 K HA 0.394 4.739 4.320 0.042 0.000 0.280 129 K C -1.008 175.622 176.600 0.049 0.000 1.033 129 K CA -0.494 55.769 56.287 -0.039 0.000 0.946 129 K CB 1.099 33.549 32.500 -0.083 0.000 1.005 129 K HN 0.379 nan 8.250 nan 0.000 0.469 130 L N 6.250 127.482 121.223 0.015 0.000 2.276 130 L HA 0.481 4.846 4.340 0.042 0.000 0.286 130 L C -1.753 175.082 176.870 -0.060 0.000 1.024 130 L CA -0.254 54.524 54.840 -0.103 0.000 0.826 130 L CB 0.529 42.416 42.059 -0.287 0.000 1.211 130 L HN 0.689 nan 8.230 nan 0.000 0.422 131 F N 7.412 127.236 119.950 -0.210 0.000 2.574 131 F HA 0.761 5.310 4.527 0.036 0.000 0.313 131 F C -2.584 173.132 175.800 -0.141 0.000 1.130 131 F CA -1.888 56.018 58.000 -0.157 0.000 0.936 131 F CB 1.930 40.870 39.000 -0.100 0.000 1.219 131 F HN 0.391 nan 8.300 nan 0.000 0.445 132 P HA 0.274 nan 4.420 nan 0.000 0.293 132 P C 0.450 177.570 177.300 -0.301 0.000 1.300 132 P CA -0.157 62.437 63.100 -0.843 0.000 0.792 132 P CB 1.514 32.685 31.700 -0.882 0.000 0.925 133 G N 3.678 112.393 108.800 -0.140 0.000 2.442 133 G HA2 -0.268 3.718 3.960 0.042 0.000 0.219 133 G HA3 -0.268 3.718 3.960 0.042 0.000 0.219 133 G C 1.125 176.152 174.900 0.212 0.000 1.141 133 G CA 0.454 45.540 45.100 -0.022 0.000 0.763 133 G HN 0.643 nan 8.290 nan 0.000 0.554 134 E N 0.617 120.879 120.200 0.103 0.000 2.347 134 E HA -0.028 4.348 4.350 0.042 0.000 0.196 134 E C 2.222 178.845 176.600 0.040 0.000 1.008 134 E CA 0.893 57.363 56.400 0.118 0.000 0.852 134 E CB -0.320 29.424 29.700 0.075 0.000 0.783 134 E HN 0.361 nan 8.360 nan 0.000 0.505 135 V N 1.545 121.442 119.914 -0.029 0.000 2.575 135 V HA -0.122 4.024 4.120 0.042 0.000 0.242 135 V C 2.543 178.617 176.094 -0.033 0.000 1.045 135 V CA 1.303 63.569 62.300 -0.055 0.000 1.065 135 V CB 0.467 32.218 31.823 -0.121 0.000 0.717 135 V HN 0.354 nan 8.190 nan 0.000 0.467 136 V N -1.794 118.094 119.914 -0.043 0.000 2.825 136 V HA 0.608 4.753 4.120 0.042 0.000 0.246 136 V C 1.161 177.292 176.094 0.062 0.000 1.068 136 V CA 0.573 62.867 62.300 -0.010 0.000 1.088 136 V CB -0.854 30.854 31.823 -0.192 0.000 0.733 136 V HN 0.765 nan 8.190 nan 0.000 0.468 137 G N 0.812 109.681 108.800 0.115 0.000 2.855 137 G HA2 -0.162 3.824 3.960 0.042 0.000 0.352 137 G HA3 -0.162 3.824 3.960 0.042 0.000 0.352 137 G C -1.443 173.256 174.900 -0.334 0.000 1.415 137 G CA -0.105 44.942 45.100 -0.087 0.000 0.871 137 G HN 0.354 nan 8.290 nan 0.000 0.543 138 P HA -0.058 nan 4.420 nan 0.000 0.221 138 P C 1.804 178.982 177.300 -0.204 0.000 1.145 138 P CA 1.656 64.359 63.100 -0.662 0.000 0.795 138 P CB -0.002 31.234 31.700 -0.774 0.000 0.775 139 Q N -1.670 118.037 119.800 -0.155 0.000 2.135 139 Q HA -0.168 4.197 4.340 0.042 0.000 0.204 139 Q C 1.886 177.891 176.000 0.008 0.000 0.981 139 Q CA 1.321 57.088 55.803 -0.060 0.000 0.856 139 Q CB -1.148 27.560 28.738 -0.050 0.000 0.902 139 Q HN 0.264 nan 8.270 nan 0.000 0.425 140 F N 0.031 119.923 119.950 -0.097 0.000 2.102 140 F HA -0.231 4.311 4.527 0.025 0.000 0.298 140 F C 1.839 177.570 175.800 -0.115 0.000 1.105 140 F CA 1.079 59.021 58.000 -0.096 0.000 1.239 140 F CB -0.070 38.853 39.000 -0.128 0.000 0.991 140 F HN -0.134 nan 8.300 nan 0.000 0.474 141 V N 0.918 120.930 119.914 0.163 0.000 2.295 141 V HA -0.337 3.808 4.120 0.042 0.000 0.246 141 V C 2.302 178.458 176.094 0.103 0.000 1.049 141 V CA 2.279 64.648 62.300 0.115 0.000 1.024 141 V CB -0.775 31.165 31.823 0.195 0.000 0.648 141 V HN 0.297 nan 8.190 nan 0.000 0.447 142 K N 0.559 120.985 120.400 0.043 0.000 2.063 142 K HA -0.148 4.197 4.320 0.042 0.000 0.208 142 K C 2.306 178.901 176.600 -0.008 0.000 1.048 142 K CA 1.567 57.867 56.287 0.021 0.000 0.928 142 K CB -0.485 32.009 32.500 -0.009 0.000 0.713 142 K HN 0.477 nan 8.250 nan 0.000 0.442 143 A N 1.261 124.041 122.820 -0.066 0.000 1.972 143 A HA -0.123 4.222 4.320 0.042 0.000 0.219 143 A C 2.041 179.568 177.584 -0.094 0.000 1.169 143 A CA 1.298 53.268 52.037 -0.112 0.000 0.635 143 A CB -0.282 18.605 19.000 -0.189 0.000 0.810 143 A HN 0.137 nan 8.150 nan 0.000 0.446 144 M N -0.688 118.880 119.600 -0.053 0.000 2.492 144 M HA 0.042 4.548 4.480 0.042 0.000 0.262 144 M C 1.587 178.007 176.300 0.200 0.000 1.090 144 M CA 0.849 56.239 55.300 0.150 0.000 1.110 144 M CB -0.830 31.992 32.600 0.369 0.000 1.407 144 M HN 0.197 nan 8.290 nan 0.000 0.470 145 K N 0.439 120.917 120.400 0.129 0.000 2.097 145 K HA -0.026 4.319 4.320 0.042 0.000 0.206 145 K C 2.008 178.630 176.600 0.036 0.000 1.049 145 K CA 1.332 57.682 56.287 0.105 0.000 0.933 145 K CB -0.802 31.749 32.500 0.084 0.000 0.717 145 K HN 0.426 nan 8.250 nan 0.000 0.442 146 G N 2.302 111.094 108.800 -0.014 0.000 2.524 146 G HA2 -0.197 3.789 3.960 0.042 0.000 0.215 146 G HA3 -0.197 3.789 3.960 0.042 0.000 0.215 146 G C -0.835 173.981 174.900 -0.141 0.000 1.239 146 G CA 0.716 45.776 45.100 -0.067 0.000 0.798 146 G HN 0.319 nan 8.290 nan 0.000 0.557 147 P HA 0.064 nan 4.420 nan 0.000 0.225 147 P C -0.117 176.763 177.300 -0.700 0.000 1.156 147 P CA 0.753 63.504 63.100 -0.582 0.000 0.787 147 P CB 0.040 31.200 31.700 -0.899 0.000 0.802 148 F N 0.668 120.628 119.950 0.016 0.000 2.564 148 F HA 0.341 4.897 4.527 0.049 0.000 0.329 148 F C -1.557 174.253 175.800 0.017 0.000 1.458 148 F CA -2.042 55.970 58.000 0.020 0.000 1.117 148 F CB 1.146 40.169 39.000 0.038 0.000 1.383 148 F HN -0.144 nan 8.300 nan 0.000 0.571 149 P HA -0.144 nan 4.420 nan 0.000 0.223 149 P C 0.907 178.252 177.300 0.075 0.000 1.151 149 P CA 1.275 64.424 63.100 0.082 0.000 0.787 149 P CB 0.188 31.911 31.700 0.039 0.000 0.788 150 N N -0.350 118.396 118.700 0.077 0.000 2.412 150 N HA 0.003 4.768 4.740 0.042 0.000 0.184 150 N C 0.259 175.767 175.510 -0.003 0.000 1.101 150 N CA 0.145 53.219 53.050 0.040 0.000 0.881 150 N CB -0.588 37.924 38.487 0.041 0.000 0.969 150 N HN -0.037 nan 8.380 nan 0.000 0.459 151 V N 1.475 121.377 119.914 -0.021 0.000 2.583 151 V HA 0.163 4.308 4.120 0.042 0.000 0.287 151 V C 0.215 176.141 176.094 -0.280 0.000 1.051 151 V CA -0.306 61.877 62.300 -0.194 0.000 1.010 151 V CB 0.785 32.436 31.823 -0.288 0.000 0.988 151 V HN 0.146 nan 8.190 nan 0.000 0.478 152 K N 4.563 124.751 120.400 -0.353 0.000 2.292 152 K HA 0.614 4.959 4.320 0.042 0.000 0.257 152 K C -1.254 175.096 176.600 -0.418 0.000 0.940 152 K CA -0.279 55.855 56.287 -0.255 0.000 0.811 152 K CB 1.877 34.301 32.500 -0.125 0.000 1.120 152 K HN 0.420 nan 8.250 nan 0.000 0.428 153 F N 0.919 120.840 119.950 -0.048 0.000 2.470 153 F HA 0.418 4.963 4.527 0.031 0.000 0.329 153 F C 0.056 175.731 175.800 -0.207 0.000 1.072 153 F CA -1.037 56.907 58.000 -0.095 0.000 0.989 153 F CB 1.728 40.722 39.000 -0.010 0.000 1.193 153 F HN 0.045 nan 8.300 nan 0.000 0.481 154 V N 4.035 123.921 119.914 -0.045 0.000 2.327 154 V HA 0.265 4.410 4.120 0.042 0.000 0.272 154 V C -2.303 173.658 176.094 -0.222 0.000 1.019 154 V CA -1.769 60.391 62.300 -0.235 0.000 0.814 154 V CB 0.797 32.378 31.823 -0.405 0.000 1.040 154 V HN 0.463 nan 8.190 nan 0.000 0.440 155 P HA 0.275 nan 4.420 nan 0.000 0.271 155 P C -0.277 176.768 177.300 -0.424 0.000 1.216 155 P CA 0.245 63.032 63.100 -0.522 0.000 0.776 155 P CB 1.157 32.112 31.700 -1.241 0.000 0.881 156 T N 0.835 115.253 114.554 -0.227 0.000 2.886 156 T HA 0.683 5.059 4.350 0.042 0.000 0.292 156 T C -0.307 174.434 174.700 0.068 0.000 1.012 156 T CA -0.252 61.792 62.100 -0.093 0.000 0.982 156 T CB 1.543 70.391 68.868 -0.033 0.000 1.018 156 T HN 0.708 nan 8.240 nan 0.000 0.451 157 G N 0.638 109.465 108.800 0.046 0.000 2.881 157 G HA2 0.432 4.417 3.960 0.042 0.000 0.597 157 G HA3 0.432 4.417 3.960 0.042 0.000 0.597 157 G C 0.646 175.580 174.900 0.056 0.000 1.188 157 G CA 0.025 45.189 45.100 0.108 0.000 1.218 157 G HN 1.554 nan 8.290 nan 0.000 0.544 158 G N -0.739 108.107 108.800 0.078 0.000 2.162 158 G HA2 -0.036 3.949 3.960 0.042 0.000 0.260 158 G HA3 -0.036 3.949 3.960 0.042 0.000 0.260 158 G C 0.767 175.768 174.900 0.168 0.000 0.976 158 G CA 0.651 45.821 45.100 0.116 0.000 0.655 158 G HN 1.878 nan 8.290 nan 0.000 0.533 159 V N 1.659 121.634 119.914 0.100 0.000 2.599 159 V HA 0.450 4.595 4.120 0.042 0.000 0.300 159 V C 0.592 176.849 176.094 0.272 0.000 1.034 159 V CA 0.721 63.112 62.300 0.153 0.000 1.115 159 V CB 0.682 32.453 31.823 -0.088 0.000 0.934 159 V HN 0.909 nan 8.190 nan 0.000 0.485 160 N N 3.443 122.380 118.700 0.396 0.000 3.204 160 N HA 0.398 5.164 4.740 0.042 0.000 0.285 160 N C 0.090 175.807 175.510 0.344 0.000 1.536 160 N CA -0.962 52.363 53.050 0.457 0.000 0.832 160 N CB 0.969 39.617 38.487 0.268 0.000 1.645 160 N HN 0.182 nan 8.380 nan 0.000 0.586 161 L N -0.384 120.846 121.223 0.011 0.000 2.275 161 L HA -0.035 4.331 4.340 0.042 0.000 0.215 161 L C 0.682 177.526 176.870 -0.045 0.000 1.119 161 L CA 1.169 55.851 54.840 -0.263 0.000 0.790 161 L CB -0.411 41.404 42.059 -0.406 0.000 0.919 161 L HN 0.561 nan 8.230 nan 0.000 0.443 162 D N 0.098 120.521 120.400 0.040 0.000 2.162 162 D HA -0.105 4.560 4.640 0.042 0.000 0.203 162 D C 1.383 177.737 176.300 0.089 0.000 0.967 162 D CA 1.224 55.254 54.000 0.050 0.000 0.840 162 D CB -0.184 40.646 40.800 0.049 0.000 0.972 162 D HN 0.515 nan 8.370 nan 0.000 0.482 163 N N -0.037 118.761 118.700 0.163 0.000 2.184 163 N HA -0.038 4.727 4.740 0.042 0.000 0.206 163 N C 1.365 177.066 175.510 0.318 0.000 1.151 163 N CA -0.106 53.050 53.050 0.177 0.000 0.878 163 N CB -0.037 38.546 38.487 0.159 0.000 1.014 163 N HN -0.046 nan 8.380 nan 0.000 0.512 164 V N 0.425 120.571 119.914 0.386 0.000 2.332 164 V HA -0.293 3.853 4.120 0.042 0.000 0.248 164 V C 1.785 178.200 176.094 0.535 0.000 1.055 164 V CA 1.888 64.507 62.300 0.531 0.000 1.038 164 V CB -0.714 31.441 31.823 0.553 0.000 0.651 164 V HN 0.568 nan 8.190 nan 0.000 0.450 165 c N 0.174 118.981 118.600 0.346 0.000 2.419 165 c HA -0.050 4.545 4.570 0.042 0.000 0.281 165 c C 2.526 176.766 174.090 0.250 0.000 1.336 165 c CA 0.734 57.244 56.329 0.302 0.000 1.770 165 c CB -1.185 41.421 42.510 0.160 0.000 1.929 165 c HN 0.641 nan 8.230 nan 0.000 0.509 166 E N -0.195 120.095 120.200 0.150 0.000 2.106 166 E HA -0.179 4.196 4.350 0.042 0.000 0.192 166 E C 1.855 178.450 176.600 -0.008 0.000 0.984 166 E CA 1.205 57.607 56.400 0.003 0.000 0.806 166 E CB -0.340 29.269 29.700 -0.151 0.000 0.750 166 E HN 0.833 nan 8.360 nan 0.000 0.458 167 W N 0.259 121.595 121.300 0.060 0.000 2.355 167 W HA -0.114 4.569 4.660 0.039 0.000 0.309 167 W C 2.209 178.666 176.519 -0.105 0.000 1.206 167 W CA 0.567 57.878 57.345 -0.057 0.000 1.284 167 W CB -0.713 28.659 29.460 -0.148 0.000 1.145 167 W HN 0.005 nan 8.180 nan 0.000 0.502 168 F N 0.512 120.640 119.950 0.296 0.000 2.134 168 F HA -0.171 4.383 4.527 0.046 0.000 0.299 168 F C 2.179 178.057 175.800 0.130 0.000 1.097 168 F CA 1.540 59.654 58.000 0.189 0.000 1.264 168 F CB -0.683 38.408 39.000 0.153 0.000 1.001 168 F HN -0.272 nan 8.300 nan 0.000 0.479 169 K N 0.004 120.565 120.400 0.268 0.000 2.209 169 K HA -0.100 4.246 4.320 0.042 0.000 0.204 169 K C 2.087 178.750 176.600 0.104 0.000 1.048 169 K CA 1.026 57.404 56.287 0.152 0.000 0.940 169 K CB -0.348 32.213 32.500 0.100 0.000 0.729 169 K HN 0.219 nan 8.250 nan 0.000 0.451 170 A N -0.245 122.628 122.820 0.088 0.000 2.119 170 A HA 0.137 4.483 4.320 0.042 0.000 0.217 170 A C 1.406 179.057 177.584 0.112 0.000 1.153 170 A CA 1.142 53.218 52.037 0.064 0.000 0.692 170 A CB -0.202 18.805 19.000 0.012 0.000 0.799 170 A HN 0.396 nan 8.150 nan 0.000 0.458 171 G N -2.107 106.776 108.800 0.139 0.000 2.148 171 G HA2 -0.098 3.888 3.960 0.042 0.000 0.157 171 G HA3 -0.098 3.888 3.960 0.042 0.000 0.157 171 G C 0.096 175.082 174.900 0.143 0.000 1.012 171 G CA -0.054 45.133 45.100 0.146 0.000 0.677 171 G HN 0.582 nan 8.290 nan 0.000 0.506 172 V N 1.489 121.454 119.914 0.085 0.000 2.924 172 V HA 0.306 4.451 4.120 0.042 0.000 0.305 172 V C 1.845 177.913 176.094 -0.043 0.000 1.073 172 V CA 0.311 62.604 62.300 -0.011 0.000 1.098 172 V CB 1.591 33.303 31.823 -0.185 0.000 1.000 172 V HN 0.313 nan 8.190 nan 0.000 0.484 173 L N 3.223 124.422 121.223 -0.041 0.000 2.131 173 L HA 0.299 4.665 4.340 0.042 0.000 0.206 173 L C 0.679 177.609 176.870 0.101 0.000 1.087 173 L CA 1.656 56.510 54.840 0.024 0.000 0.767 173 L CB 0.261 42.277 42.059 -0.071 0.000 0.917 173 L HN 0.824 nan 8.230 nan 0.000 0.441 174 A N -1.133 121.629 122.820 -0.097 0.000 2.586 174 A HA 0.542 4.888 4.320 0.042 0.000 0.290 174 A C -1.282 176.175 177.584 -0.212 0.000 1.086 174 A CA -0.063 51.993 52.037 0.032 0.000 0.665 174 A CB 1.346 20.383 19.000 0.062 0.000 1.279 174 A HN -0.020 nan 8.150 nan 0.000 0.423 175 V N -1.478 118.396 119.914 -0.067 0.000 2.680 175 V HA 0.933 5.078 4.120 0.042 0.000 0.309 175 V C 0.242 176.267 176.094 -0.115 0.000 1.052 175 V CA -0.088 62.094 62.300 -0.196 0.000 0.908 175 V CB 1.452 33.170 31.823 -0.175 0.000 1.001 175 V HN 1.803 nan 8.190 nan 0.000 0.431 176 G N 2.349 111.045 108.800 -0.173 0.000 2.319 176 G HA2 0.590 4.575 3.960 0.042 0.000 0.308 176 G HA3 0.590 4.575 3.960 0.042 0.000 0.308 176 G C -0.859 173.955 174.900 -0.143 0.000 1.117 176 G CA -0.527 44.508 45.100 -0.107 0.000 0.903 176 G HN 1.006 nan 8.290 nan 0.000 0.436 177 V N 2.785 122.607 119.914 -0.153 0.000 2.444 177 V HA 0.687 4.833 4.120 0.042 0.000 0.294 177 V C 0.889 176.904 176.094 -0.132 0.000 1.022 177 V CA 0.108 62.283 62.300 -0.208 0.000 0.850 177 V CB 1.147 32.671 31.823 -0.499 0.000 0.992 177 V HN 0.839 nan 8.190 nan 0.000 0.426 178 G N 2.658 111.417 108.800 -0.069 0.000 2.992 178 G HA2 0.103 4.089 3.960 0.042 0.000 0.201 178 G HA3 0.103 4.089 3.960 0.042 0.000 0.201 178 G C 1.525 176.425 174.900 -0.001 0.000 2.057 178 G CA 0.786 45.871 45.100 -0.025 0.000 0.800 178 G HN 0.768 nan 8.290 nan 0.000 0.700 179 S N 0.890 116.608 115.700 0.030 0.000 2.399 179 S HA 0.017 4.513 4.470 0.042 0.000 0.231 179 S C 2.510 177.158 174.600 0.080 0.000 1.022 179 S CA 1.754 59.984 58.200 0.050 0.000 0.983 179 S CB -0.583 62.649 63.200 0.054 0.000 0.803 179 S HN 0.815 nan 8.310 nan 0.000 0.480 180 A N 1.255 124.141 122.820 0.110 0.000 2.024 180 A HA 0.128 4.473 4.320 0.042 0.000 0.220 180 A C 2.256 180.001 177.584 0.268 0.000 1.164 180 A CA 1.391 53.552 52.037 0.207 0.000 0.643 180 A CB -0.587 18.603 19.000 0.316 0.000 0.806 180 A HN 0.593 nan 8.150 nan 0.000 0.451 181 L N -1.442 119.860 121.223 0.132 0.000 2.286 181 L HA 0.076 4.442 4.340 0.042 0.000 0.203 181 L C 2.030 178.950 176.870 0.084 0.000 1.068 181 L CA 0.796 55.702 54.840 0.110 0.000 0.811 181 L CB 0.214 42.196 42.059 -0.129 0.000 0.989 181 L HN 0.212 nan 8.230 nan 0.000 0.467 182 V N -0.200 119.742 119.914 0.047 0.000 3.354 182 V HA -0.002 4.143 4.120 0.042 0.000 0.258 182 V C 0.969 177.089 176.094 0.042 0.000 1.159 182 V CA 0.311 62.632 62.300 0.036 0.000 1.125 182 V CB 0.006 31.838 31.823 0.015 0.000 0.774 182 V HN 0.194 nan 8.190 nan 0.000 0.464 183 K N 0.413 120.844 120.400 0.052 0.000 2.298 183 K HA 0.498 4.843 4.320 0.042 0.000 0.280 183 K C 0.382 177.011 176.600 0.049 0.000 1.032 183 K CA 0.974 57.289 56.287 0.047 0.000 0.958 183 K CB 0.720 33.250 32.500 0.050 0.000 0.978 183 K HN 0.380 nan 8.250 nan 0.000 0.472 184 G N 0.976 109.799 108.800 0.039 0.000 2.343 184 G HA2 -0.160 3.826 3.960 0.042 0.000 0.562 184 G HA3 -0.160 3.826 3.960 0.042 0.000 0.562 184 G C -0.496 174.423 174.900 0.032 0.000 1.269 184 G CA -0.541 44.581 45.100 0.037 0.000 1.011 184 G HN 0.698 nan 8.290 nan 0.000 0.498 185 T N -0.846 113.726 114.554 0.030 0.000 2.860 185 T HA 0.546 4.921 4.350 0.042 0.000 0.299 185 T C -0.981 173.738 174.700 0.031 0.000 1.045 185 T CA -0.259 61.857 62.100 0.027 0.000 1.071 185 T CB 1.537 70.419 68.868 0.024 0.000 0.985 185 T HN 0.286 nan 8.240 nan 0.000 0.537 186 P HA -0.118 nan 4.420 nan 0.000 0.216 186 P C 0.802 178.124 177.300 0.035 0.000 1.153 186 P CA 1.436 64.556 63.100 0.034 0.000 0.858 186 P CB -0.151 31.569 31.700 0.032 0.000 0.789 187 D N -0.371 120.048 120.400 0.031 0.000 2.117 187 D HA -0.172 4.493 4.640 0.042 0.000 0.197 187 D C 1.787 178.107 176.300 0.033 0.000 0.987 187 D CA 1.065 55.082 54.000 0.029 0.000 0.829 187 D CB -0.830 39.985 40.800 0.024 0.000 0.961 187 D HN 0.315 nan 8.370 nan 0.000 0.460 188 E N 0.433 120.654 120.200 0.035 0.000 2.077 188 E HA -0.119 4.256 4.350 0.042 0.000 0.193 188 E C 2.244 178.878 176.600 0.056 0.000 0.989 188 E CA 0.730 57.155 56.400 0.041 0.000 0.800 188 E CB -0.016 29.708 29.700 0.040 0.000 0.746 188 E HN 0.124 nan 8.360 nan 0.000 0.452 189 V N 1.363 121.311 119.914 0.056 0.000 2.407 189 V HA -0.251 3.895 4.120 0.042 0.000 0.248 189 V C 2.445 178.583 176.094 0.073 0.000 1.055 189 V CA 1.786 64.127 62.300 0.069 0.000 1.049 189 V CB -0.511 31.346 31.823 0.057 0.000 0.662 189 V HN 0.218 nan 8.190 nan 0.000 0.455 190 R N -0.014 120.520 120.500 0.056 0.000 2.081 190 R HA -0.163 4.203 4.340 0.042 0.000 0.235 190 R C 2.255 178.585 176.300 0.051 0.000 1.131 190 R CA 1.567 57.696 56.100 0.047 0.000 0.960 190 R CB -0.099 30.221 30.300 0.035 0.000 0.856 190 R HN 0.500 nan 8.270 nan 0.000 0.436 191 E N 0.601 120.831 120.200 0.049 0.000 2.152 191 E HA -0.136 4.240 4.350 0.042 0.000 0.192 191 E C 1.835 178.473 176.600 0.063 0.000 0.983 191 E CA 0.933 57.359 56.400 0.044 0.000 0.818 191 E CB 0.024 29.743 29.700 0.031 0.000 0.758 191 E HN 0.390 nan 8.360 nan 0.000 0.467 192 K N 0.727 121.184 120.400 0.096 0.000 2.097 192 K HA -0.027 4.318 4.320 0.042 0.000 0.205 192 K C 2.169 178.934 176.600 0.275 0.000 1.050 192 K CA 0.981 57.364 56.287 0.159 0.000 0.938 192 K CB -0.071 32.562 32.500 0.222 0.000 0.718 192 K HN 0.015 nan 8.250 nan 0.000 0.442 193 A N 1.964 124.912 122.820 0.213 0.000 1.902 193 A HA -0.196 4.149 4.320 0.042 0.000 0.217 193 A C 1.919 179.606 177.584 0.171 0.000 1.181 193 A CA 1.490 53.648 52.037 0.202 0.000 0.623 193 A CB -0.280 18.780 19.000 0.100 0.000 0.818 193 A HN 0.175 nan 8.150 nan 0.000 0.443 194 K N -0.403 120.058 120.400 0.101 0.000 2.057 194 K HA -0.101 4.245 4.320 0.042 0.000 0.207 194 K C 2.342 178.979 176.600 0.063 0.000 1.049 194 K CA 1.146 57.471 56.287 0.063 0.000 0.931 194 K CB -0.333 32.187 32.500 0.033 0.000 0.714 194 K HN 0.454 nan 8.250 nan 0.000 0.440 195 A N 0.871 123.721 122.820 0.049 0.000 1.877 195 A HA -0.153 4.192 4.320 0.042 0.000 0.216 195 A C 1.988 179.556 177.584 -0.027 0.000 1.186 195 A CA 1.318 53.340 52.037 -0.026 0.000 0.620 195 A CB -0.799 18.141 19.000 -0.100 0.000 0.822 195 A HN 0.205 nan 8.150 nan 0.000 0.443 196 F N -0.143 119.832 119.950 0.042 0.000 2.134 196 F HA -0.173 4.380 4.527 0.043 0.000 0.299 196 F C 2.478 178.301 175.800 0.039 0.000 1.097 196 F CA 1.638 59.672 58.000 0.056 0.000 1.264 196 F CB -0.402 38.644 39.000 0.075 0.000 1.001 196 F HN 0.034 nan 8.300 nan 0.000 0.479 197 V N -0.117 119.927 119.914 0.217 0.000 2.343 197 V HA -0.314 3.831 4.120 0.042 0.000 0.247 197 V C 2.292 178.420 176.094 0.057 0.000 1.051 197 V CA 2.229 64.603 62.300 0.122 0.000 1.036 197 V CB -0.613 31.270 31.823 0.100 0.000 0.654 197 V HN 0.368 nan 8.190 nan 0.000 0.451 198 E N 0.218 120.442 120.200 0.040 0.000 2.077 198 E HA -0.302 4.074 4.350 0.042 0.000 0.193 198 E C 2.261 178.856 176.600 -0.009 0.000 0.989 198 E CA 1.721 58.124 56.400 0.006 0.000 0.800 198 E CB -0.050 29.649 29.700 -0.002 0.000 0.746 198 E HN 0.542 nan 8.360 nan 0.000 0.452 199 K N 0.292 120.689 120.400 -0.005 0.000 2.057 199 K HA -0.082 4.264 4.320 0.042 0.000 0.206 199 K C 2.056 178.643 176.600 -0.021 0.000 1.050 199 K CA 1.204 57.482 56.287 -0.014 0.000 0.935 199 K CB -0.058 32.422 32.500 -0.034 0.000 0.715 199 K HN 0.147 nan 8.250 nan 0.000 0.439 200 I N 0.533 121.090 120.570 -0.022 0.000 2.252 200 I HA -0.263 3.932 4.170 0.042 0.000 0.245 200 I C 2.328 178.320 176.117 -0.208 0.000 1.102 200 I CA 1.127 62.320 61.300 -0.178 0.000 1.385 200 I CB -0.223 37.662 38.000 -0.191 0.000 1.064 200 I HN 0.146 nan 8.210 nan 0.000 0.414 201 R N 0.715 121.149 120.500 -0.110 0.000 2.091 201 R HA -0.152 4.214 4.340 0.042 0.000 0.238 201 R C 2.408 178.662 176.300 -0.075 0.000 1.136 201 R CA 1.580 57.627 56.100 -0.088 0.000 0.959 201 R CB -0.810 29.462 30.300 -0.047 0.000 0.856 201 R HN 0.480 nan 8.270 nan 0.000 0.437 202 G N 1.371 110.136 108.800 -0.057 0.000 2.421 202 G HA2 -0.243 3.743 3.960 0.042 0.000 0.216 202 G HA3 -0.243 3.743 3.960 0.042 0.000 0.216 202 G C 1.018 175.895 174.900 -0.038 0.000 1.171 202 G CA 0.959 46.035 45.100 -0.039 0.000 0.775 202 G HN 0.503 nan 8.290 nan 0.000 0.543 203 c N 0.000 118.569 118.600 -0.051 0.000 2.653 203 c HA 0.000 4.595 4.570 0.042 0.000 0.325 203 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 203 c CB 0.000 42.526 42.510 0.027 0.000 2.134 203 c HN 0.000 nan 8.230 nan 0.000 0.568