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 2zcy_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.285 176.300 -0.025 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 R N 0.314 120.802 120.500 -0.020 0.000 2.979 10 R HA 0.529 4.869 4.340 0.000 0.000 0.245 10 R C 0.296 176.599 176.300 0.005 0.000 1.104 10 R CA 0.103 56.194 56.100 -0.014 0.000 1.056 10 R CB 0.632 30.898 30.300 -0.057 0.000 1.265 10 R HN 0.345 nan 8.270 nan 0.000 0.470 11 G N 1.275 110.087 108.800 0.021 0.000 2.347 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.426 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.426 11 G C 0.499 175.420 174.900 0.036 0.000 1.302 11 G CA 0.810 45.925 45.100 0.024 0.000 1.226 11 G HN 0.993 nan 8.290 nan 0.000 0.684 12 E N -2.355 117.822 120.200 -0.039 0.000 4.809 12 E HA -0.399 3.951 4.350 0.000 0.000 0.177 12 E C 0.620 177.202 176.600 -0.030 0.000 0.994 12 E CA 2.392 58.775 56.400 -0.030 0.000 1.398 12 E CB -0.708 28.974 29.700 -0.030 0.000 1.720 12 E HN 1.805 nan 8.360 nan 0.000 0.335 13 S N -2.123 113.600 115.700 0.038 0.000 2.514 13 S HA 0.203 4.673 4.470 0.000 0.000 0.296 13 S C -0.289 174.226 174.600 -0.142 0.000 0.634 13 S CA -0.117 58.054 58.200 -0.050 0.000 1.427 13 S CB -0.168 62.953 63.200 -0.132 0.000 1.730 13 S HN 0.318 nan 8.310 nan 0.000 0.457 14 D N -0.051 120.293 120.400 -0.093 0.000 5.123 14 D HA 0.089 4.729 4.640 0.000 0.000 0.133 14 D C -0.910 175.337 176.300 -0.088 0.000 0.613 14 D CA 1.286 55.255 54.000 -0.051 0.000 0.974 14 D CB -1.226 39.578 40.800 0.007 0.000 0.718 14 D HN 0.846 nan 8.370 nan 0.000 0.591 15 F N 0.122 120.082 119.950 0.017 0.000 2.631 15 F HA 0.533 5.060 4.527 0.000 0.000 0.308 15 F C 0.283 175.933 175.800 -0.249 0.000 1.097 15 F CA -0.405 57.508 58.000 -0.145 0.000 0.952 15 F CB 1.938 40.884 39.000 -0.090 0.000 1.307 15 F HN 0.226 nan 8.300 nan 0.000 0.450 16 S N 1.137 116.625 115.700 -0.354 0.000 2.693 16 S HA 0.500 4.970 4.470 0.000 0.000 0.276 16 S C -2.343 172.215 174.600 -0.069 0.000 1.192 16 S CA -1.242 56.672 58.200 -0.475 0.000 0.994 16 S CB 1.590 64.294 63.200 -0.827 0.000 1.012 16 S HN 0.371 nan 8.310 nan 0.000 0.550 17 P HA 0.036 nan 4.420 nan 0.000 0.236 17 P C 0.754 178.039 177.300 -0.025 0.000 1.172 17 P CA 0.538 63.650 63.100 0.021 0.000 0.759 17 P CB -0.448 31.288 31.700 0.058 0.000 0.843 18 S N -1.380 114.107 115.700 -0.355 0.000 2.723 18 S HA -0.081 4.389 4.470 0.000 0.000 0.255 18 S C 2.048 176.530 174.600 -0.197 0.000 0.981 18 S CA 0.687 58.769 58.200 -0.198 0.000 0.986 18 S CB -1.796 61.316 63.200 -0.145 0.000 0.770 18 S HN 0.352 nan 8.310 nan 0.000 0.546 19 G N 2.410 111.151 108.800 -0.099 0.000 2.793 19 G HA2 -0.523 3.437 3.960 0.000 0.000 0.240 19 G HA3 -0.523 3.437 3.960 0.000 0.000 0.240 19 G C 0.263 175.191 174.900 0.048 0.000 1.022 19 G CA 0.993 46.006 45.100 -0.145 0.000 0.711 19 G HN 1.075 nan 8.290 nan 0.000 0.578 20 N N 0.662 119.366 118.700 0.007 0.000 2.071 20 N HA 0.060 4.800 4.740 0.000 0.000 0.254 20 N C 0.591 176.104 175.510 0.004 0.000 1.227 20 N CA 0.935 53.988 53.050 0.005 0.000 0.851 20 N CB -0.219 38.270 38.487 0.004 0.000 1.062 20 N HN 1.438 nan 8.380 nan 0.000 0.471 21 L N -1.354 119.776 121.223 -0.155 0.000 3.133 21 L HA -0.290 4.050 4.340 0.000 0.000 0.532 21 L C 0.743 177.440 176.870 -0.289 0.000 1.002 21 L CA 0.155 54.821 54.840 -0.290 0.000 1.276 21 L CB -0.847 41.086 42.059 -0.211 0.000 1.195 21 L HN 0.588 nan 8.230 nan 0.000 0.594 22 F N 0.768 120.558 119.950 -0.266 0.000 2.032 22 F HA -0.338 4.189 4.527 0.000 0.000 0.297 22 F C 2.404 177.720 175.800 -0.806 0.000 1.125 22 F CA 2.085 59.730 58.000 -0.593 0.000 1.202 22 F CB -0.270 38.408 39.000 -0.537 0.000 0.958 22 F HN 0.636 nan 8.300 nan 0.000 0.491 23 Q N 0.298 119.939 119.800 -0.264 0.000 2.112 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 23 Q C 2.508 178.389 176.000 -0.199 0.000 0.987 23 Q CA 1.594 57.263 55.803 -0.224 0.000 0.858 23 Q CB -1.037 27.609 28.738 -0.153 0.000 0.905 23 Q HN 0.357 nan 8.270 nan 0.000 0.420 24 V N 1.307 121.124 119.914 -0.162 0.000 2.358 24 V HA -0.205 3.915 4.120 0.000 0.000 0.246 24 V C 2.276 178.345 176.094 -0.041 0.000 1.047 24 V CA 1.635 63.878 62.300 -0.095 0.000 1.035 24 V CB -0.449 31.366 31.823 -0.014 0.000 0.658 24 V HN 0.250 nan 8.190 nan 0.000 0.452 25 E N -0.186 119.973 120.200 -0.068 0.000 2.038 25 E HA -0.201 4.149 4.350 0.000 0.000 0.195 25 E C 2.228 178.934 176.600 0.178 0.000 1.000 25 E CA 1.601 58.019 56.400 0.030 0.000 0.803 25 E CB -0.532 29.174 29.700 0.010 0.000 0.750 25 E HN 0.669 nan 8.360 nan 0.000 0.448 26 Y N 1.107 121.442 120.300 0.058 0.000 2.224 26 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 26 Y C 2.751 178.660 175.900 0.014 0.000 1.146 26 Y CA 0.759 58.883 58.100 0.041 0.000 1.182 26 Y CB -1.368 37.115 38.460 0.038 0.000 0.983 26 Y HN 0.011 nan 8.280 nan 0.000 0.524 27 S N 0.074 115.859 115.700 0.142 0.000 2.365 27 S HA -0.167 4.303 4.470 0.000 0.000 0.225 27 S C 2.042 176.688 174.600 0.076 0.000 1.039 27 S CA 1.209 59.445 58.200 0.060 0.000 1.033 27 S CB -0.381 62.808 63.200 -0.020 0.000 0.887 27 S HN 0.231 nan 8.310 nan 0.000 0.447 28 L N 1.987 123.261 121.223 0.084 0.000 2.127 28 L HA 0.005 4.345 4.340 0.000 0.000 0.211 28 L C 2.651 179.571 176.870 0.084 0.000 1.089 28 L CA 1.591 56.483 54.840 0.086 0.000 0.757 28 L CB -1.334 40.777 42.059 0.087 0.000 0.899 28 L HN 0.331 nan 8.230 nan 0.000 0.434 29 E N -0.365 119.893 120.200 0.097 0.000 2.047 29 E HA -0.129 4.221 4.350 0.000 0.000 0.191 29 E C 2.317 178.947 176.600 0.050 0.000 0.987 29 E CA 1.342 57.785 56.400 0.072 0.000 0.799 29 E CB -0.328 29.415 29.700 0.071 0.000 0.752 29 E HN 0.415 nan 8.360 nan 0.000 0.449 30 A N 1.143 123.994 122.820 0.052 0.000 1.978 30 A HA -0.159 4.161 4.320 0.000 0.000 0.220 30 A C 2.291 179.897 177.584 0.038 0.000 1.170 30 A CA 1.098 53.158 52.037 0.038 0.000 0.636 30 A CB -0.649 18.374 19.000 0.039 0.000 0.810 30 A HN 0.197 nan 8.150 nan 0.000 0.448 31 I N -0.990 119.609 120.570 0.049 0.000 2.439 31 I HA -0.197 3.973 4.170 0.000 0.000 0.251 31 I C 2.224 178.363 176.117 0.038 0.000 1.139 31 I CA 1.132 62.462 61.300 0.049 0.000 1.438 31 I CB -0.199 37.843 38.000 0.070 0.000 1.085 31 I HN 0.293 nan 8.210 nan 0.000 0.427 32 K N 0.759 121.181 120.400 0.036 0.000 2.211 32 K HA -0.069 4.251 4.320 0.000 0.000 0.203 32 K C 1.814 178.423 176.600 0.014 0.000 1.050 32 K CA 1.046 57.347 56.287 0.024 0.000 0.945 32 K CB -0.013 32.502 32.500 0.026 0.000 0.732 32 K HN 0.346 nan 8.250 nan 0.000 0.451 33 L N 0.369 121.602 121.223 0.016 0.000 2.492 33 L HA 0.057 4.397 4.340 0.000 0.000 0.223 33 L C 1.368 178.243 176.870 0.008 0.000 1.132 33 L CA -0.342 54.504 54.840 0.010 0.000 0.850 33 L CB -0.601 41.464 42.059 0.009 0.000 0.966 33 L HN 0.101 nan 8.230 nan 0.000 0.454 34 G N -0.122 108.685 108.800 0.012 0.000 2.667 34 G HA2 0.155 4.115 3.960 0.000 0.000 0.250 34 G HA3 0.155 4.115 3.960 0.000 0.000 0.250 34 G C -0.080 174.821 174.900 0.002 0.000 1.212 34 G CA -0.347 44.758 45.100 0.009 0.000 0.874 34 G HN 0.116 nan 8.290 nan 0.000 0.561 35 S N -0.317 115.383 115.700 0.001 0.000 2.548 35 S HA 0.289 4.759 4.470 0.000 0.000 0.277 35 S C 0.822 175.415 174.600 -0.011 0.000 1.315 35 S CA -0.361 57.837 58.200 -0.004 0.000 1.050 35 S CB 0.963 64.162 63.200 -0.002 0.000 0.918 35 S HN 0.660 nan 8.310 nan 0.000 0.497 36 T N 3.137 117.682 114.554 -0.016 0.000 2.939 36 T HA 0.375 4.725 4.350 0.000 0.000 0.319 36 T C 0.156 174.838 174.700 -0.030 0.000 1.082 36 T CA 0.148 62.232 62.100 -0.027 0.000 1.133 36 T CB 0.224 69.075 68.868 -0.027 0.000 1.019 36 T HN 0.797 nan 8.240 nan 0.000 0.548 37 A N 2.937 125.730 122.820 -0.046 0.000 2.488 37 A HA 0.743 5.063 4.320 0.000 0.000 0.295 37 A C -1.058 176.482 177.584 -0.073 0.000 1.045 37 A CA -0.716 51.292 52.037 -0.048 0.000 0.703 37 A CB 1.163 20.140 19.000 -0.039 0.000 1.271 37 A HN 0.755 nan 8.150 nan 0.000 0.400 38 I N 1.184 121.715 120.570 -0.064 0.000 2.647 38 I HA 0.682 4.852 4.170 0.000 0.000 0.295 38 I C 0.398 176.479 176.117 -0.061 0.000 1.078 38 I CA -0.718 60.536 61.300 -0.077 0.000 1.048 38 I CB 2.806 40.771 38.000 -0.058 0.000 1.239 38 I HN 0.788 nan 8.210 nan 0.000 0.421 39 G N 5.996 114.751 108.800 -0.075 0.000 2.643 39 G HA2 0.817 4.777 3.960 0.000 0.000 0.305 39 G HA3 0.817 4.777 3.960 0.000 0.000 0.305 39 G C -1.190 173.692 174.900 -0.031 0.000 1.387 39 G CA -0.376 44.699 45.100 -0.042 0.000 0.982 39 G HN 0.447 nan 8.290 nan 0.000 0.501 40 I N 1.462 122.039 120.570 0.011 0.000 2.499 40 I HA 0.556 4.726 4.170 0.000 0.000 0.288 40 I C 0.133 176.304 176.117 0.090 0.000 1.048 40 I CA -0.973 60.368 61.300 0.067 0.000 1.062 40 I CB 2.314 40.386 38.000 0.120 0.000 1.238 40 I HN 0.581 nan 8.210 nan 0.000 0.426 41 A N 4.213 127.109 122.820 0.127 0.000 2.304 41 A HA 0.872 5.192 4.320 0.000 0.000 0.323 41 A C -0.126 177.612 177.584 0.258 0.000 1.195 41 A CA -0.408 51.712 52.037 0.138 0.000 0.826 41 A CB 1.096 20.152 19.000 0.094 0.000 1.184 41 A HN 0.735 nan 8.150 nan 0.000 0.496 42 T N -0.931 113.686 114.554 0.106 0.000 2.896 42 T HA 0.442 4.792 4.350 0.000 0.000 0.297 42 T C 0.322 175.010 174.700 -0.020 0.000 1.108 42 T CA -0.808 61.340 62.100 0.081 0.000 1.004 42 T CB 1.377 70.243 68.868 -0.003 0.000 1.159 42 T HN 0.498 nan 8.240 nan 0.000 0.499 43 K N 0.200 120.626 120.400 0.044 0.000 2.589 43 K HA -0.036 4.284 4.320 0.000 0.000 0.195 43 K C 1.216 177.808 176.600 -0.014 0.000 1.040 43 K CA 1.088 57.434 56.287 0.098 0.000 0.950 43 K CB 0.017 32.583 32.500 0.110 0.000 0.781 43 K HN 0.661 nan 8.250 nan 0.000 0.486 44 E N -0.333 119.744 120.200 -0.206 0.000 2.498 44 E HA 0.122 4.472 4.350 0.000 0.000 0.203 44 E C 0.250 176.486 176.600 -0.608 0.000 1.013 44 E CA -0.250 55.997 56.400 -0.255 0.000 0.927 44 E CB 1.066 30.693 29.700 -0.123 0.000 1.012 44 E HN 0.334 nan 8.360 nan 0.000 0.482 45 G N -0.149 108.006 108.800 -1.073 0.000 2.359 45 G HA2 0.028 3.988 3.960 0.000 0.000 0.314 45 G HA3 0.028 3.988 3.960 0.000 0.000 0.314 45 G C -1.449 173.202 174.900 -0.415 0.000 1.364 45 G CA -0.980 43.473 45.100 -1.079 0.000 0.978 45 G HN -0.026 nan 8.290 nan 0.000 0.615 46 V N -0.368 119.470 119.914 -0.127 0.000 2.581 46 V HA 0.740 4.860 4.120 0.000 0.000 0.303 46 V C 0.194 176.292 176.094 0.006 0.000 1.041 46 V CA -0.806 61.499 62.300 0.008 0.000 0.907 46 V CB 1.680 33.570 31.823 0.112 0.000 0.994 46 V HN 0.843 nan 8.190 nan 0.000 0.442 47 V N 5.224 125.136 119.914 -0.003 0.000 2.459 47 V HA 0.523 4.643 4.120 0.000 0.000 0.295 47 V C -0.655 175.415 176.094 -0.040 0.000 1.029 47 V CA -0.575 61.696 62.300 -0.048 0.000 0.874 47 V CB 1.676 33.476 31.823 -0.038 0.000 0.985 47 V HN 0.584 nan 8.190 nan 0.000 0.438 48 L N 3.985 125.163 121.223 -0.075 0.000 2.333 48 L HA 0.904 5.244 4.340 0.000 0.000 0.280 48 L C 0.325 177.145 176.870 -0.083 0.000 1.004 48 L CA 0.259 55.077 54.840 -0.038 0.000 0.820 48 L CB 1.706 43.789 42.059 0.040 0.000 1.247 48 L HN 0.778 nan 8.230 nan 0.000 0.416 49 G N 2.838 111.603 108.800 -0.058 0.000 2.571 49 G HA2 0.703 4.663 3.960 0.000 0.000 0.304 49 G HA3 0.703 4.663 3.960 0.000 0.000 0.304 49 G C -1.600 173.279 174.900 -0.036 0.000 1.314 49 G CA -0.474 44.591 45.100 -0.058 0.000 0.975 49 G HN 0.705 nan 8.290 nan 0.000 0.485 50 V N -1.184 118.713 119.914 -0.028 0.000 3.049 50 V HA 0.741 4.861 4.120 0.000 0.000 0.309 50 V C -0.575 175.511 176.094 -0.012 0.000 1.148 50 V CA -1.226 61.063 62.300 -0.018 0.000 0.990 50 V CB 1.948 33.766 31.823 -0.008 0.000 1.039 50 V HN 0.871 nan 8.190 nan 0.000 0.430 51 E N 1.910 122.104 120.200 -0.011 0.000 2.152 51 E HA 0.308 4.658 4.350 0.000 0.000 0.285 51 E C 0.318 176.917 176.600 -0.002 0.000 1.043 51 E CA -0.559 55.837 56.400 -0.006 0.000 0.839 51 E CB 1.572 31.267 29.700 -0.008 0.000 1.069 51 E HN 0.707 nan 8.360 nan 0.000 0.399 52 K N 2.903 123.304 120.400 0.001 0.000 1.969 52 K HA -0.123 4.197 4.320 0.000 0.000 0.216 52 K C 0.303 176.905 176.600 0.003 0.000 1.048 52 K CA 1.450 57.739 56.287 0.004 0.000 0.948 52 K CB -0.123 32.380 32.500 0.006 0.000 0.726 52 K HN 0.679 nan 8.250 nan 0.000 0.442 53 R N -0.817 119.685 120.500 0.003 0.000 3.096 53 R HA -0.155 4.185 4.340 0.000 0.000 0.261 53 R C -1.377 174.925 176.300 0.004 0.000 0.988 53 R CA 0.172 56.273 56.100 0.002 0.000 0.661 53 R CB -1.793 28.508 30.300 0.001 0.000 1.274 53 R HN 0.316 nan 8.270 nan 0.000 0.416 54 A N 1.585 124.407 122.820 0.004 0.000 2.440 54 A HA 0.241 4.561 4.320 0.000 0.000 0.251 54 A C 1.424 179.011 177.584 0.004 0.000 1.089 54 A CA 0.467 52.507 52.037 0.005 0.000 0.779 54 A CB 0.530 19.533 19.000 0.005 0.000 1.022 54 A HN 0.660 nan 8.150 nan 0.000 0.492 55 T N -0.776 113.781 114.554 0.004 0.000 3.272 55 T HA 0.412 4.762 4.350 0.000 0.000 0.250 55 T C 0.308 175.010 174.700 0.003 0.000 1.082 55 T CA 0.414 62.516 62.100 0.003 0.000 0.968 55 T CB -0.604 68.266 68.868 0.003 0.000 1.015 55 T HN 1.307 nan 8.240 nan 0.000 0.563 56 S N 0.887 116.588 115.700 0.003 0.000 2.678 56 S HA 0.367 4.837 4.470 0.000 0.000 0.290 56 S C -2.523 172.079 174.600 0.003 0.000 1.047 56 S CA -0.807 57.395 58.200 0.003 0.000 0.851 56 S CB 1.512 64.714 63.200 0.003 0.000 1.058 56 S HN -0.020 nan 8.310 nan 0.000 0.451 57 P HA 0.064 nan 4.420 nan 0.000 0.223 57 P C 1.361 178.663 177.300 0.004 0.000 1.151 57 P CA 0.666 63.768 63.100 0.003 0.000 0.787 57 P CB 0.031 31.732 31.700 0.003 0.000 0.788 58 L N -0.870 120.356 121.223 0.004 0.000 2.395 58 L HA 0.056 4.396 4.340 0.000 0.000 0.218 58 L C 1.506 178.379 176.870 0.005 0.000 1.130 58 L CA -0.037 54.805 54.840 0.004 0.000 0.826 58 L CB -0.335 41.726 42.059 0.004 0.000 0.941 58 L HN 0.042 nan 8.230 nan 0.000 0.451 59 L N 2.335 123.561 121.223 0.005 0.000 2.456 59 L HA 0.080 4.420 4.340 0.000 0.000 0.277 59 L C 0.146 177.020 176.870 0.007 0.000 1.124 59 L CA 0.375 55.219 54.840 0.006 0.000 0.880 59 L CB 0.300 42.362 42.059 0.006 0.000 1.192 59 L HN 0.247 nan 8.230 nan 0.000 0.463 60 E N 3.487 123.691 120.200 0.007 0.000 2.037 60 E HA -0.075 4.275 4.350 0.000 0.000 0.253 60 E C 1.482 178.087 176.600 0.009 0.000 1.265 60 E CA 0.384 56.788 56.400 0.008 0.000 0.972 60 E CB 0.309 30.014 29.700 0.008 0.000 1.054 60 E HN 0.776 nan 8.360 nan 0.000 0.432 61 S N 3.045 118.751 115.700 0.009 0.000 2.428 61 S HA -0.254 4.216 4.470 0.000 0.000 0.240 61 S C 1.247 175.854 174.600 0.012 0.000 1.036 61 S CA 1.780 59.986 58.200 0.010 0.000 1.009 61 S CB -0.200 63.006 63.200 0.009 0.000 0.803 61 S HN 0.581 nan 8.310 nan 0.000 0.486 62 D N 1.679 122.086 120.400 0.013 0.000 2.349 62 D HA 0.041 4.681 4.640 0.000 0.000 0.224 62 D C 1.457 177.767 176.300 0.017 0.000 1.029 62 D CA 0.729 54.738 54.000 0.016 0.000 0.879 62 D CB -0.582 40.227 40.800 0.016 0.000 0.906 62 D HN 0.648 nan 8.370 nan 0.000 0.528 63 S N -0.249 115.460 115.700 0.015 0.000 2.597 63 S HA 0.154 4.624 4.470 0.000 0.000 0.224 63 S C 0.476 175.085 174.600 0.015 0.000 0.955 63 S CA -0.668 57.541 58.200 0.015 0.000 0.933 63 S CB -0.290 62.918 63.200 0.013 0.000 0.788 63 S HN 0.053 nan 8.310 nan 0.000 0.488 64 I N 2.740 123.320 120.570 0.015 0.000 2.307 64 I HA 0.383 4.553 4.170 0.000 0.000 0.287 64 I C 0.142 176.270 176.117 0.018 0.000 1.054 64 I CA -0.088 61.220 61.300 0.015 0.000 1.218 64 I CB 0.647 38.654 38.000 0.012 0.000 1.398 64 I HN 0.403 nan 8.210 nan 0.000 0.475 65 E N 6.613 126.825 120.200 0.019 0.000 2.070 65 E HA 0.251 4.601 4.350 0.000 0.000 0.261 65 E C 0.074 176.687 176.600 0.021 0.000 0.926 65 E CA -0.140 56.275 56.400 0.025 0.000 0.760 65 E CB 0.699 30.414 29.700 0.026 0.000 1.133 65 E HN 0.431 nan 8.360 nan 0.000 0.420 66 K N 3.672 124.086 120.400 0.024 0.000 2.447 66 K HA 0.333 4.653 4.320 0.000 0.000 0.205 66 K C -0.173 176.444 176.600 0.028 0.000 1.059 66 K CA 0.010 56.307 56.287 0.018 0.000 1.065 66 K CB 0.875 33.382 32.500 0.012 0.000 0.885 66 K HN 0.435 nan 8.250 nan 0.000 0.545 67 I N 2.194 122.796 120.570 0.053 0.000 2.497 67 I HA 0.197 4.367 4.170 0.000 0.000 0.284 67 I C -0.584 175.611 176.117 0.131 0.000 1.060 67 I CA -1.141 60.221 61.300 0.104 0.000 1.071 67 I CB 1.872 39.959 38.000 0.144 0.000 1.216 67 I HN -0.251 nan 8.210 nan 0.000 0.442 68 V N 1.892 121.827 119.914 0.035 0.000 3.046 68 V HA 0.607 4.727 4.120 0.000 0.000 0.316 68 V C -0.462 175.432 176.094 -0.333 0.000 1.104 68 V CA -0.750 61.528 62.300 -0.037 0.000 1.006 68 V CB 2.091 33.881 31.823 -0.054 0.000 1.058 68 V HN 0.802 nan 8.190 nan 0.000 0.440 69 E N 1.269 121.283 120.200 -0.310 0.000 2.227 69 E HA 0.370 4.720 4.350 0.000 0.000 0.282 69 E C -0.153 176.261 176.600 -0.311 0.000 1.015 69 E CA -0.796 55.273 56.400 -0.552 0.000 0.823 69 E CB 1.520 31.115 29.700 -0.174 0.000 1.081 69 E HN 0.673 nan 8.360 nan 0.000 0.396 70 I N 2.467 122.835 120.570 -0.338 0.000 2.512 70 I HA 0.134 4.304 4.170 0.000 0.000 0.247 70 I C 0.743 176.788 176.117 -0.120 0.000 1.094 70 I CA 0.822 62.001 61.300 -0.202 0.000 1.427 70 I CB -0.526 37.345 38.000 -0.215 0.000 1.149 70 I HN 0.598 nan 8.210 nan 0.000 0.438 71 D N -1.296 119.046 120.400 -0.098 0.000 2.677 71 D HA 0.254 4.894 4.640 0.000 0.000 0.298 71 D C 0.762 177.134 176.300 0.119 0.000 1.250 71 D CA -0.560 53.469 54.000 0.047 0.000 0.888 71 D CB 1.737 42.637 40.800 0.166 0.000 1.397 71 D HN -0.250 nan 8.370 nan 0.000 0.461 72 R N -0.520 120.104 120.500 0.207 0.000 2.193 72 R HA -0.135 4.205 4.340 0.000 0.000 0.229 72 R C 0.979 177.465 176.300 0.309 0.000 1.110 72 R CA 1.301 57.533 56.100 0.221 0.000 0.988 72 R CB -0.105 30.285 30.300 0.150 0.000 0.871 72 R HN 0.429 nan 8.270 nan 0.000 0.458 73 H N -2.081 117.046 119.070 0.094 0.000 2.592 73 H HA 0.334 4.890 4.556 0.000 0.000 0.279 73 H C -0.231 175.163 175.328 0.111 0.000 1.089 73 H CA -0.450 55.676 56.048 0.130 0.000 1.150 73 H CB -0.069 29.765 29.762 0.120 0.000 1.575 73 H HN 0.035 nan 8.280 nan 0.000 0.547 74 I N 0.739 121.221 120.570 -0.148 0.000 2.610 74 I HA 0.529 4.699 4.170 0.000 0.000 0.289 74 I C -0.289 175.620 176.117 -0.347 0.000 1.163 74 I CA -0.865 60.283 61.300 -0.253 0.000 1.044 74 I CB 2.495 40.258 38.000 -0.396 0.000 1.251 74 I HN 0.283 nan 8.210 nan 0.000 0.424 75 G N 3.632 112.202 108.800 -0.383 0.000 2.658 75 G HA2 0.764 4.724 3.960 0.000 0.000 0.292 75 G HA3 0.764 4.724 3.960 0.000 0.000 0.292 75 G C -1.480 173.218 174.900 -0.336 0.000 1.320 75 G CA -0.701 43.861 45.100 -0.898 0.000 0.933 75 G HN 0.860 nan 8.290 nan 0.000 0.476 76 C N -0.750 118.383 119.300 -0.278 0.000 3.170 76 C HA 0.928 5.388 4.460 0.000 0.000 0.319 76 C C -0.086 174.889 174.990 -0.024 0.000 1.260 76 C CA -0.159 58.807 59.018 -0.086 0.000 1.374 76 C CB 0.912 28.594 27.740 -0.097 0.000 1.739 76 C HN 1.620 nan 8.230 nan 0.000 0.479 77 A N 4.825 127.652 122.820 0.011 0.000 2.337 77 A HA 0.953 5.273 4.320 0.000 0.000 0.331 77 A C -0.348 177.240 177.584 0.007 0.000 1.137 77 A CA -0.527 51.520 52.037 0.016 0.000 0.807 77 A CB 1.225 20.236 19.000 0.019 0.000 1.250 77 A HN 1.704 nan 8.150 nan 0.000 0.468 78 M N 0.125 119.726 119.600 0.003 0.000 2.644 78 M HA 0.843 5.323 4.480 0.000 0.000 0.304 78 M C -0.695 175.609 176.300 0.007 0.000 1.215 78 M CA -0.529 54.772 55.300 0.003 0.000 0.871 78 M CB 2.124 34.718 32.600 -0.010 0.000 1.740 78 M HN 0.600 nan 8.290 nan 0.000 0.464 79 S N 0.197 115.906 115.700 0.016 0.000 2.566 79 S HA 0.872 5.342 4.470 0.000 0.000 0.273 79 S C -0.466 174.150 174.600 0.027 0.000 1.157 79 S CA 0.613 58.823 58.200 0.015 0.000 0.938 79 S CB 1.527 64.732 63.200 0.009 0.000 1.087 79 S HN 1.706 nan 8.310 nan 0.000 0.474 80 G N 2.784 111.598 108.800 0.023 0.000 2.337 80 G HA2 -0.047 3.913 3.960 0.000 0.000 0.197 80 G HA3 -0.047 3.913 3.960 0.000 0.000 0.197 80 G C -1.264 173.653 174.900 0.027 0.000 1.238 80 G CA -0.575 44.543 45.100 0.030 0.000 1.119 80 G HN 1.058 nan 8.290 nan 0.000 0.514 81 L N 2.437 123.681 121.223 0.035 0.000 2.574 81 L HA 0.188 4.528 4.340 0.000 0.000 0.281 81 L C 2.381 179.271 176.870 0.033 0.000 1.212 81 L CA 0.457 55.317 54.840 0.034 0.000 1.082 81 L CB -0.322 41.762 42.059 0.042 0.000 1.362 81 L HN 0.875 nan 8.230 nan 0.000 0.451 82 T N -1.537 113.030 114.554 0.022 0.000 2.849 82 T HA -0.245 4.105 4.350 0.000 0.000 0.270 82 T C 1.877 176.586 174.700 0.015 0.000 1.066 82 T CA 1.045 63.153 62.100 0.013 0.000 1.130 82 T CB 0.001 68.875 68.868 0.009 0.000 0.864 82 T HN 0.616 nan 8.240 nan 0.000 0.481 83 A N 2.079 124.914 122.820 0.025 0.000 1.972 83 A HA -0.090 4.230 4.320 0.000 0.000 0.219 83 A C 2.072 179.683 177.584 0.046 0.000 1.169 83 A CA 1.607 53.662 52.037 0.030 0.000 0.635 83 A CB -0.753 18.265 19.000 0.031 0.000 0.810 83 A HN 0.442 nan 8.150 nan 0.000 0.446 84 D N -0.089 120.351 120.400 0.067 0.000 2.263 84 D HA 0.024 4.664 4.640 0.000 0.000 0.208 84 D C 1.901 178.230 176.300 0.048 0.000 0.971 84 D CA 1.182 55.263 54.000 0.135 0.000 0.867 84 D CB -0.156 40.767 40.800 0.204 0.000 0.929 84 D HN 0.456 nan 8.370 nan 0.000 0.492 85 A N 0.343 123.144 122.820 -0.032 0.000 2.169 85 A HA -0.040 4.280 4.320 0.000 0.000 0.212 85 A C 1.970 179.499 177.584 -0.091 0.000 1.153 85 A CA 0.259 52.222 52.037 -0.123 0.000 0.756 85 A CB -0.014 18.930 19.000 -0.093 0.000 0.813 85 A HN -0.041 nan 8.150 nan 0.000 0.471 86 R N 1.074 121.556 120.500 -0.029 0.000 2.094 86 R HA -0.152 4.188 4.340 0.000 0.000 0.239 86 R C 2.511 178.804 176.300 -0.012 0.000 1.137 86 R CA 1.979 58.072 56.100 -0.013 0.000 0.943 86 R CB -1.552 28.755 30.300 0.012 0.000 0.850 86 R HN 0.696 nan 8.270 nan 0.000 0.433 87 S N 0.464 116.173 115.700 0.015 0.000 2.419 87 S HA -0.108 4.362 4.470 0.000 0.000 0.233 87 S C 2.150 176.748 174.600 -0.003 0.000 1.016 87 S CA 1.166 59.391 58.200 0.043 0.000 0.974 87 S CB -0.270 63.004 63.200 0.123 0.000 0.786 87 S HN 0.220 nan 8.310 nan 0.000 0.492 88 M N 0.769 120.285 119.600 -0.140 0.000 2.132 88 M HA 0.011 4.491 4.480 0.000 0.000 0.263 88 M C 1.944 178.198 176.300 -0.077 0.000 1.065 88 M CA 1.218 56.393 55.300 -0.208 0.000 1.122 88 M CB -0.549 31.791 32.600 -0.433 0.000 1.365 88 M HN 0.281 nan 8.290 nan 0.000 0.411 89 I N 0.328 120.850 120.570 -0.080 0.000 2.252 89 I HA -0.220 3.950 4.170 0.000 0.000 0.245 89 I C 2.401 178.496 176.117 -0.037 0.000 1.102 89 I CA 1.532 62.792 61.300 -0.066 0.000 1.385 89 I CB -1.483 36.478 38.000 -0.065 0.000 1.064 89 I HN 0.296 nan 8.210 nan 0.000 0.414 90 E N 1.084 121.279 120.200 -0.008 0.000 2.049 90 E HA -0.311 4.039 4.350 0.000 0.000 0.198 90 E C 2.319 178.928 176.600 0.015 0.000 1.007 90 E CA 2.048 58.452 56.400 0.006 0.000 0.809 90 E CB -0.506 29.212 29.700 0.030 0.000 0.749 90 E HN 0.565 nan 8.360 nan 0.000 0.450 91 H N -0.325 118.722 119.070 -0.038 0.000 2.290 91 H HA -0.061 4.495 4.556 0.000 0.000 0.298 91 H C 1.820 177.116 175.328 -0.053 0.000 1.087 91 H CA 2.667 58.695 56.048 -0.033 0.000 1.291 91 H CB -0.601 29.146 29.762 -0.025 0.000 1.369 91 H HN 0.239 nan 8.280 nan 0.000 0.492 92 A N 0.838 123.627 122.820 -0.053 0.000 1.883 92 A HA -0.228 4.092 4.320 0.000 0.000 0.217 92 A C 2.472 179.963 177.584 -0.155 0.000 1.186 92 A CA 1.965 53.926 52.037 -0.126 0.000 0.624 92 A CB -0.588 18.358 19.000 -0.091 0.000 0.822 92 A HN 0.538 nan 8.150 nan 0.000 0.444 93 R N -1.247 119.183 120.500 -0.116 0.000 2.073 93 R HA -0.077 4.263 4.340 0.000 0.000 0.234 93 R C 2.358 178.594 176.300 -0.107 0.000 1.134 93 R CA 1.786 57.828 56.100 -0.097 0.000 0.952 93 R CB -0.828 29.430 30.300 -0.069 0.000 0.850 93 R HN 0.517 nan 8.270 nan 0.000 0.433 94 T N 0.946 115.424 114.554 -0.127 0.000 2.720 94 T HA -0.185 4.165 4.350 0.000 0.000 0.268 94 T C 1.920 176.513 174.700 -0.178 0.000 1.037 94 T CA 1.540 63.558 62.100 -0.136 0.000 1.144 94 T CB -0.283 68.507 68.868 -0.129 0.000 0.864 94 T HN 0.411 nan 8.240 nan 0.000 0.444 95 A N 1.468 124.131 122.820 -0.262 0.000 1.858 95 A HA 0.107 4.427 4.320 0.000 0.000 0.216 95 A C 2.661 180.176 177.584 -0.115 0.000 1.190 95 A CA 2.018 53.917 52.037 -0.231 0.000 0.617 95 A CB -1.263 17.544 19.000 -0.322 0.000 0.827 95 A HN 0.514 nan 8.150 nan 0.000 0.443 96 A N -0.530 122.227 122.820 -0.104 0.000 1.851 96 A HA -0.075 4.245 4.320 0.000 0.000 0.216 96 A C 2.258 179.844 177.584 0.003 0.000 1.195 96 A CA 2.107 54.125 52.037 -0.031 0.000 0.622 96 A CB -1.204 17.780 19.000 -0.027 0.000 0.831 96 A HN 0.480 nan 8.150 nan 0.000 0.444 97 V N -0.297 119.594 119.914 -0.038 0.000 2.287 97 V HA -0.253 3.867 4.120 0.000 0.000 0.248 97 V C 2.744 178.779 176.094 -0.098 0.000 1.053 97 V CA 2.534 64.806 62.300 -0.048 0.000 1.027 97 V CB -1.382 30.404 31.823 -0.061 0.000 0.646 97 V HN 0.626 nan 8.190 nan 0.000 0.447 98 T N -1.180 113.276 114.554 -0.162 0.000 2.720 98 T HA -0.273 4.077 4.350 0.000 0.000 0.268 98 T C 1.862 176.362 174.700 -0.335 0.000 1.037 98 T CA 2.123 64.011 62.100 -0.353 0.000 1.144 98 T CB -0.401 68.243 68.868 -0.372 0.000 0.864 98 T HN 0.723 nan 8.240 nan 0.000 0.444 99 H N 1.442 120.428 119.070 -0.141 0.000 2.387 99 H HA -0.008 4.548 4.556 0.000 0.000 0.299 99 H C 2.359 177.751 175.328 0.108 0.000 1.099 99 H CA 1.640 57.723 56.048 0.059 0.000 1.315 99 H CB -0.197 29.585 29.762 0.035 0.000 1.380 99 H HN 0.229 nan 8.280 nan 0.000 0.513 100 N N -0.002 118.739 118.700 0.069 0.000 2.188 100 N HA -0.136 4.604 4.740 0.000 0.000 0.184 100 N C 1.975 177.467 175.510 -0.029 0.000 1.018 100 N CA 1.068 54.140 53.050 0.038 0.000 0.858 100 N CB -0.090 38.417 38.487 0.033 0.000 0.989 100 N HN 0.405 nan 8.380 nan 0.000 0.426 101 L N 0.557 121.719 121.223 -0.102 0.000 2.093 101 L HA -0.082 4.258 4.340 0.000 0.000 0.208 101 L C 1.605 178.485 176.870 0.017 0.000 1.085 101 L CA 1.537 56.324 54.840 -0.088 0.000 0.755 101 L CB -0.829 41.121 42.059 -0.182 0.000 0.904 101 L HN 0.134 nan 8.230 nan 0.000 0.435 102 Y N -2.020 118.185 120.300 -0.159 0.000 2.420 102 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 102 Y C 1.582 177.103 175.900 -0.631 0.000 1.119 102 Y CA 0.466 58.345 58.100 -0.368 0.000 1.229 102 Y CB -0.653 37.564 38.460 -0.405 0.000 1.026 102 Y HN 0.212 nan 8.280 nan 0.000 0.554 103 Y N -0.861 119.366 120.300 -0.121 0.000 2.500 103 Y HA 0.209 4.759 4.550 0.000 0.000 0.246 103 Y C 0.370 176.214 175.900 -0.093 0.000 1.146 103 Y CA -0.408 57.590 58.100 -0.170 0.000 1.230 103 Y CB 0.450 38.671 38.460 -0.398 0.000 1.214 103 Y HN -0.056 nan 8.280 nan 0.000 0.526 104 D N 2.106 122.525 120.400 0.032 0.000 2.699 104 D HA -0.211 4.429 4.640 0.000 0.000 0.239 104 D C -0.337 175.999 176.300 0.061 0.000 1.136 104 D CA 1.597 55.617 54.000 0.034 0.000 0.668 104 D CB -0.792 40.020 40.800 0.020 0.000 1.060 104 D HN 0.732 nan 8.370 nan 0.000 0.429 105 E N -1.472 118.783 120.200 0.092 0.000 2.409 105 E HA 0.462 4.812 4.350 0.000 0.000 0.280 105 E C -1.391 175.308 176.600 0.164 0.000 1.079 105 E CA -1.117 55.350 56.400 0.112 0.000 0.840 105 E CB 0.583 30.371 29.700 0.147 0.000 1.309 105 E HN -0.123 nan 8.360 nan 0.000 0.447 106 D N 0.773 121.210 120.400 0.061 0.000 2.339 106 D HA 0.237 4.877 4.640 0.000 0.000 0.245 106 D C -0.325 176.019 176.300 0.074 0.000 1.115 106 D CA -0.293 53.701 54.000 -0.010 0.000 0.917 106 D CB 0.963 41.565 40.800 -0.331 0.000 1.192 106 D HN 0.388 nan 8.370 nan 0.000 0.428 107 I N 1.580 122.193 120.570 0.072 0.000 2.529 107 I HA 0.015 4.185 4.170 0.000 0.000 0.284 107 I C 0.249 176.318 176.117 -0.081 0.000 1.082 107 I CA -0.251 60.913 61.300 -0.226 0.000 1.406 107 I CB -0.073 37.824 38.000 -0.172 0.000 1.405 107 I HN 0.196 nan 8.210 nan 0.000 0.548 108 N N 4.722 123.287 118.700 -0.225 0.000 2.492 108 N HA 0.044 4.784 4.740 0.000 0.000 0.262 108 N C 1.174 176.585 175.510 -0.164 0.000 1.202 108 N CA -0.388 52.580 53.050 -0.137 0.000 0.926 108 N CB 1.085 39.480 38.487 -0.154 0.000 1.078 108 N HN 0.551 nan 8.380 nan 0.000 0.454 109 V N 2.062 121.905 119.914 -0.118 0.000 2.324 109 V HA -0.260 3.860 4.120 0.000 0.000 0.250 109 V C 2.213 178.129 176.094 -0.297 0.000 1.060 109 V CA 1.674 63.888 62.300 -0.143 0.000 1.042 109 V CB -0.558 31.285 31.823 0.033 0.000 0.650 109 V HN 0.787 nan 8.190 nan 0.000 0.450 110 E N 0.232 120.260 120.200 -0.288 0.000 2.072 110 E HA -0.189 4.161 4.350 0.000 0.000 0.191 110 E C 2.399 178.643 176.600 -0.593 0.000 0.985 110 E CA 1.602 57.608 56.400 -0.657 0.000 0.801 110 E CB -0.051 29.510 29.700 -0.231 0.000 0.750 110 E HN 0.624 nan 8.360 nan 0.000 0.452 111 S N 1.642 117.132 115.700 -0.350 0.000 2.370 111 S HA -0.151 4.319 4.470 0.000 0.000 0.226 111 S C 1.881 176.289 174.600 -0.319 0.000 1.033 111 S CA 0.827 58.853 58.200 -0.290 0.000 1.011 111 S CB -0.380 62.672 63.200 -0.247 0.000 0.852 111 S HN 0.339 nan 8.310 nan 0.000 0.457 112 L N 1.963 122.990 121.223 -0.327 0.000 2.013 112 L HA -0.169 4.171 4.340 0.000 0.000 0.212 112 L C 2.062 178.727 176.870 -0.342 0.000 1.073 112 L CA 2.067 56.735 54.840 -0.287 0.000 0.753 112 L CB -1.920 39.978 42.059 -0.268 0.000 0.890 112 L HN 0.307 nan 8.230 nan 0.000 0.432 113 T N -0.206 114.019 114.554 -0.549 0.000 2.674 113 T HA -0.252 4.098 4.350 0.000 0.000 0.265 113 T C 1.718 176.014 174.700 -0.673 0.000 1.039 113 T CA 1.752 63.421 62.100 -0.717 0.000 1.150 113 T CB -0.230 67.854 68.868 -1.306 0.000 0.864 113 T HN 0.318 nan 8.240 nan 0.000 0.427 114 Q N 1.354 120.708 119.800 -0.744 0.000 2.173 114 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 114 Q C 2.395 178.318 176.000 -0.128 0.000 0.989 114 Q CA 2.253 57.857 55.803 -0.332 0.000 0.872 114 Q CB -0.901 27.745 28.738 -0.154 0.000 0.909 114 Q HN 0.476 nan 8.270 nan 0.000 0.420 115 S N -1.485 114.141 115.700 -0.124 0.000 2.353 115 S HA -0.127 4.343 4.470 0.000 0.000 0.222 115 S C 1.881 176.533 174.600 0.087 0.000 1.035 115 S CA 1.500 59.716 58.200 0.027 0.000 1.025 115 S CB -0.500 62.713 63.200 0.021 0.000 0.902 115 S HN 0.307 nan 8.310 nan 0.000 0.440 116 V N 1.163 121.084 119.914 0.011 0.000 2.332 116 V HA -0.208 3.912 4.120 0.000 0.000 0.248 116 V C 2.712 178.788 176.094 -0.029 0.000 1.055 116 V CA 1.889 64.189 62.300 -0.001 0.000 1.038 116 V CB -1.148 30.629 31.823 -0.076 0.000 0.651 116 V HN 0.688 nan 8.190 nan 0.000 0.450 117 C N 0.072 119.358 119.300 -0.024 0.000 2.419 117 C HA -0.124 4.336 4.460 0.000 0.000 0.281 117 C C 2.397 177.430 174.990 0.073 0.000 1.336 117 C CA 0.705 59.757 59.018 0.058 0.000 1.770 117 C CB -1.133 26.695 27.740 0.148 0.000 1.929 117 C HN 0.585 nan 8.230 nan 0.000 0.509 118 D N 0.814 121.239 120.400 0.042 0.000 2.264 118 D HA -0.041 4.599 4.640 0.000 0.000 0.208 118 D C 1.979 178.291 176.300 0.020 0.000 0.966 118 D CA 0.876 54.896 54.000 0.034 0.000 0.864 118 D CB -0.219 40.601 40.800 0.034 0.000 0.933 118 D HN 0.492 nan 8.370 nan 0.000 0.499 119 L N 0.110 121.336 121.223 0.005 0.000 2.179 119 L HA 0.049 4.389 4.340 0.000 0.000 0.208 119 L C 2.515 179.513 176.870 0.214 0.000 1.096 119 L CA 0.528 55.397 54.840 0.049 0.000 0.779 119 L CB -0.582 41.489 42.059 0.020 0.000 0.922 119 L HN -0.070 nan 8.230 nan 0.000 0.443 120 A N 1.373 124.353 122.820 0.266 0.000 1.883 120 A HA -0.272 4.048 4.320 0.000 0.000 0.222 120 A C 2.093 179.883 177.584 0.344 0.000 1.339 120 A CA 2.083 54.325 52.037 0.342 0.000 0.692 120 A CB -1.131 18.015 19.000 0.243 0.000 0.845 120 A HN 0.412 nan 8.150 nan 0.000 0.467 121 L N -0.594 120.756 121.223 0.212 0.000 2.610 121 L HA -0.005 4.335 4.340 0.000 0.000 0.232 121 L C 1.082 177.793 176.870 -0.265 0.000 1.149 121 L CA -0.014 54.843 54.840 0.029 0.000 0.872 121 L CB -0.331 41.666 42.059 -0.103 0.000 0.992 121 L HN 0.310 nan 8.230 nan 0.000 0.447 122 R N 1.231 121.716 120.500 -0.026 0.000 4.980 122 R HA 0.099 4.439 4.340 0.000 0.000 0.190 122 R C -0.520 175.755 176.300 -0.041 0.000 2.095 122 R CA 0.076 56.128 56.100 -0.081 0.000 1.717 122 R CB -0.668 29.619 30.300 -0.022 0.000 1.337 122 R HN 0.161 nan 8.270 nan 0.000 0.820 126 R N 1.621 122.087 120.500 -0.056 0.000 2.498 126 R HA 0.110 4.450 4.340 0.000 0.000 0.334 126 R C -0.375 175.898 176.300 -0.044 0.000 1.106 126 R CA -0.252 55.807 56.100 -0.069 0.000 0.995 126 R CB -0.139 30.080 30.300 -0.134 0.000 0.989 126 R HN 0.068 nan 8.270 nan 0.000 0.455 127 L N 5.164 126.372 121.223 -0.026 0.000 2.277 127 L HA 0.499 4.839 4.340 0.000 0.000 0.284 127 L C -0.709 176.153 176.870 -0.014 0.000 1.028 127 L CA -0.576 54.255 54.840 -0.015 0.000 0.835 127 L CB 0.790 42.844 42.059 -0.008 0.000 1.215 127 L HN 0.829 nan 8.230 nan 0.000 0.425 128 M N 3.071 122.665 119.600 -0.011 0.000 2.438 128 M HA 0.045 4.525 4.480 0.000 0.000 0.215 128 M C 0.194 176.493 176.300 -0.002 0.000 0.924 128 M CA 0.085 55.364 55.300 -0.034 0.000 0.783 128 M CB 1.454 34.005 32.600 -0.081 0.000 2.350 128 M HN 0.577 nan 8.290 nan 0.000 0.448 129 S N 3.702 119.389 115.700 -0.022 0.000 2.507 129 S HA 0.077 4.547 4.470 0.000 0.000 0.235 129 S C 0.433 175.021 174.600 -0.021 0.000 0.988 129 S CA 0.805 59.001 58.200 -0.007 0.000 0.944 129 S CB -0.177 63.013 63.200 -0.016 0.000 0.762 129 S HN 0.796 nan 8.310 nan 0.000 0.526 130 R N -1.408 119.029 120.500 -0.105 0.000 2.712 130 R HA 0.620 4.960 4.340 0.000 0.000 0.272 130 R C -3.723 172.250 176.300 -0.545 0.000 1.032 130 R CA -2.016 53.929 56.100 -0.259 0.000 0.874 130 R CB -0.149 30.038 30.300 -0.188 0.000 1.256 130 R HN -0.050 nan 8.270 nan 0.000 0.468 131 P HA 0.164 nan 4.420 nan 0.000 0.274 131 P C -0.865 176.149 177.300 -0.477 0.000 1.256 131 P CA -0.312 62.224 63.100 -0.940 0.000 0.795 131 P CB 0.292 31.433 31.700 -0.932 0.000 1.038 132 F N -0.594 119.249 119.950 -0.179 0.000 2.410 132 F HA 0.385 4.912 4.527 0.000 0.000 0.334 132 F C 1.774 177.528 175.800 -0.076 0.000 1.134 132 F CA 0.261 58.208 58.000 -0.088 0.000 1.227 132 F CB 0.304 39.278 39.000 -0.045 0.000 1.194 132 F HN 0.267 nan 8.300 nan 0.000 0.571 133 G N 1.477 110.377 108.800 0.167 0.000 4.486 133 G HA2 0.442 4.402 3.960 0.000 0.000 0.306 133 G HA3 0.442 4.402 3.960 0.000 0.000 0.306 133 G C -1.364 173.587 174.900 0.086 0.000 1.331 133 G CA -0.161 44.991 45.100 0.088 0.000 1.113 133 G HN 0.524 nan 8.290 nan 0.000 0.594 134 V N -0.497 119.475 119.914 0.097 0.000 3.000 134 V HA 0.832 4.952 4.120 0.000 0.000 0.300 134 V C -1.060 175.065 176.094 0.052 0.000 1.251 134 V CA -0.368 61.966 62.300 0.057 0.000 0.972 134 V CB 1.885 33.722 31.823 0.022 0.000 1.065 134 V HN 0.621 nan 8.190 nan 0.000 0.431 135 A N 6.012 128.873 122.820 0.068 0.000 2.299 135 A HA 1.002 5.322 4.320 0.000 0.000 0.332 135 A C -1.203 176.435 177.584 0.090 0.000 1.131 135 A CA -0.771 51.332 52.037 0.109 0.000 0.844 135 A CB 1.428 20.562 19.000 0.224 0.000 1.251 135 A HN 1.005 nan 8.150 nan 0.000 0.486 136 L N 0.260 121.561 121.223 0.130 0.000 2.422 136 L HA 0.474 4.814 4.340 0.000 0.000 0.264 136 L C -1.229 175.743 176.870 0.171 0.000 0.984 136 L CA -0.383 54.514 54.840 0.094 0.000 0.819 136 L CB 2.033 44.102 42.059 0.016 0.000 1.330 136 L HN 0.552 nan 8.230 nan 0.000 0.410 137 L N 4.140 125.424 121.223 0.103 0.000 2.301 137 L HA 0.515 4.855 4.340 0.000 0.000 0.278 137 L C -0.522 176.401 176.870 0.088 0.000 1.022 137 L CA -0.280 54.626 54.840 0.110 0.000 0.854 137 L CB 1.444 43.524 42.059 0.035 0.000 1.226 137 L HN 0.454 nan 8.230 nan 0.000 0.429 138 I N 3.138 123.786 120.570 0.129 0.000 2.331 138 I HA 0.520 4.690 4.170 0.000 0.000 0.292 138 I C 0.316 176.518 176.117 0.142 0.000 0.998 138 I CA -0.158 61.193 61.300 0.086 0.000 1.267 138 I CB 1.596 39.625 38.000 0.048 0.000 1.386 138 I HN 0.583 nan 8.210 nan 0.000 0.476 139 A N 4.828 127.702 122.820 0.090 0.000 2.356 139 A HA 0.946 5.266 4.320 0.000 0.000 0.310 139 A C -0.205 177.451 177.584 0.120 0.000 1.075 139 A CA -0.329 51.784 52.037 0.127 0.000 0.746 139 A CB 1.653 20.734 19.000 0.134 0.000 1.221 139 A HN 0.862 nan 8.150 nan 0.000 0.443 140 G N 0.464 109.357 108.800 0.156 0.000 2.561 140 G HA2 0.581 4.542 3.960 0.000 0.000 0.310 140 G HA3 0.581 4.542 3.960 0.000 0.000 0.310 140 G C -1.681 173.356 174.900 0.229 0.000 1.292 140 G CA -0.311 44.873 45.100 0.140 0.000 0.811 140 G HN 1.244 nan 8.290 nan 0.000 0.482 141 H N 0.178 119.281 119.070 0.055 0.000 2.996 141 H HA 0.611 5.167 4.556 0.000 0.000 0.368 141 H C -1.863 173.495 175.328 0.050 0.000 1.185 141 H CA -0.103 55.923 56.048 -0.036 0.000 1.160 141 H CB 2.566 32.166 29.762 -0.269 0.000 1.820 141 H HN 0.800 nan 8.280 nan 0.000 0.547 142 D N 1.647 121.608 120.400 -0.732 0.000 2.602 142 D HA 0.436 5.076 4.640 0.000 0.000 0.236 142 D C 0.475 176.420 176.300 -0.591 0.000 1.209 142 D CA -0.303 53.460 54.000 -0.395 0.000 0.831 142 D CB 1.128 41.869 40.800 -0.098 0.000 1.478 142 D HN 0.448 nan 8.370 nan 0.000 0.438 143 A N 0.460 123.134 122.820 -0.244 0.000 2.019 143 A HA -0.151 4.169 4.320 0.000 0.000 0.219 143 A C 1.359 178.873 177.584 -0.117 0.000 1.164 143 A CA 1.371 53.327 52.037 -0.135 0.000 0.644 143 A CB -0.644 18.336 19.000 -0.033 0.000 0.805 143 A HN 0.628 nan 8.150 nan 0.000 0.449 144 D N -0.579 119.754 120.400 -0.111 0.000 2.378 144 D HA 0.145 4.785 4.640 0.000 0.000 0.227 144 D C 1.050 177.313 176.300 -0.062 0.000 1.012 144 D CA 1.099 55.059 54.000 -0.066 0.000 0.905 144 D CB 0.203 40.974 40.800 -0.049 0.000 0.895 144 D HN 0.484 nan 8.370 nan 0.000 0.532 145 G N -1.032 107.628 108.800 -0.233 0.000 3.107 145 G HA2 0.304 4.264 3.960 0.000 0.000 0.233 145 G HA3 0.304 4.264 3.960 0.000 0.000 0.233 145 G C -1.233 173.547 174.900 -0.199 0.000 1.168 145 G CA -0.722 44.196 45.100 -0.302 0.000 0.801 145 G HN -0.064 nan 8.290 nan 0.000 0.605 146 Y N 1.252 121.691 120.300 0.232 0.000 2.526 146 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 146 Y C 0.920 176.867 175.900 0.079 0.000 1.156 146 Y CA 0.597 58.813 58.100 0.194 0.000 1.419 146 Y CB 0.540 39.112 38.460 0.187 0.000 1.250 146 Y HN 0.241 nan 8.280 nan 0.000 0.540 147 Q N 2.328 122.246 119.800 0.198 0.000 2.416 147 Q HA 0.654 4.994 4.340 0.000 0.000 0.281 147 Q C -1.874 174.112 176.000 -0.023 0.000 1.067 147 Q CA -1.216 54.593 55.803 0.012 0.000 0.809 147 Q CB 3.010 31.756 28.738 0.013 0.000 1.418 147 Q HN 0.571 nan 8.270 nan 0.000 0.411 148 L N 1.514 122.598 121.223 -0.232 0.000 2.409 148 L HA 0.677 5.017 4.340 0.000 0.000 0.272 148 L C -2.026 174.662 176.870 -0.303 0.000 0.980 148 L CA -0.146 54.621 54.840 -0.121 0.000 0.826 148 L CB 1.116 43.150 42.059 -0.042 0.000 1.268 148 L HN 0.529 nan 8.230 nan 0.000 0.407 149 F N 3.263 123.300 119.950 0.146 0.000 2.551 149 F HA 0.460 4.987 4.527 0.000 0.000 0.316 149 F C -0.288 175.688 175.800 0.292 0.000 1.089 149 F CA -0.489 57.642 58.000 0.218 0.000 0.915 149 F CB 1.711 40.756 39.000 0.076 0.000 1.186 149 F HN 0.516 nan 8.300 nan 0.000 0.456 150 H N 1.854 121.226 119.070 0.503 0.000 2.511 150 H HA 0.785 5.341 4.556 0.000 0.000 0.328 150 H C -1.480 174.079 175.328 0.385 0.000 1.044 150 H CA -0.837 55.427 56.048 0.360 0.000 1.212 150 H CB 1.174 31.165 29.762 0.382 0.000 1.428 150 H HN 0.797 nan 8.280 nan 0.000 0.483 151 A N 5.338 128.266 122.820 0.179 0.000 2.318 151 A HA 0.389 4.709 4.320 0.000 0.000 0.317 151 A C -0.678 176.876 177.584 -0.050 0.000 1.159 151 A CA -0.760 51.319 52.037 0.070 0.000 0.799 151 A CB 1.247 20.280 19.000 0.055 0.000 1.194 151 A HN 0.868 nan 8.150 nan 0.000 0.479 152 E N 2.409 122.572 120.200 -0.062 0.000 2.299 152 E HA 0.366 4.716 4.350 0.000 0.000 0.260 152 E C -2.089 174.549 176.600 0.063 0.000 0.944 152 E CA -1.958 54.426 56.400 -0.026 0.000 0.815 152 E CB 1.293 30.953 29.700 -0.066 0.000 1.252 152 E HN 0.322 nan 8.360 nan 0.000 0.418 153 P HA -0.138 nan 4.420 nan 0.000 0.231 153 P C 0.983 178.362 177.300 0.132 0.000 1.158 153 P CA 0.984 64.169 63.100 0.142 0.000 0.763 153 P CB 0.112 31.869 31.700 0.095 0.000 0.805 154 S N -1.993 113.770 115.700 0.104 0.000 2.461 154 S HA 0.140 4.610 4.470 0.000 0.000 0.228 154 S C 1.833 176.506 174.600 0.120 0.000 1.005 154 S CA 0.879 59.145 58.200 0.109 0.000 0.942 154 S CB -1.087 62.160 63.200 0.077 0.000 0.776 154 S HN 0.272 nan 8.310 nan 0.000 0.514 155 G N 0.927 109.799 108.800 0.121 0.000 2.195 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 155 G C 0.253 175.215 174.900 0.104 0.000 0.990 155 G CA 0.162 45.333 45.100 0.118 0.000 0.639 155 G HN 1.158 nan 8.290 nan 0.000 0.514 156 T N -0.621 113.973 114.554 0.067 0.000 2.902 156 T HA 0.808 5.158 4.350 0.000 0.000 0.280 156 T C -0.259 174.491 174.700 0.083 0.000 0.992 156 T CA -0.053 62.037 62.100 -0.017 0.000 1.015 156 T CB 2.058 70.891 68.868 -0.059 0.000 1.044 156 T HN 1.599 nan 8.240 nan 0.000 0.520 157 F N -1.134 118.765 119.950 -0.085 0.000 2.654 157 F HA 0.779 5.306 4.527 0.000 0.000 0.308 157 F C -2.130 173.659 175.800 -0.018 0.000 1.108 157 F CA -1.835 56.172 58.000 0.013 0.000 0.957 157 F CB 0.973 39.978 39.000 0.009 0.000 1.309 157 F HN 0.620 nan 8.300 nan 0.000 0.446 158 Y N 0.877 121.409 120.300 0.388 0.000 2.605 158 Y HA 0.641 5.191 4.550 0.000 0.000 0.343 158 Y C -0.467 175.612 175.900 0.298 0.000 1.036 158 Y CA -1.106 57.103 58.100 0.182 0.000 1.065 158 Y CB 2.167 40.590 38.460 -0.061 0.000 1.288 158 Y HN 0.807 nan 8.280 nan 0.000 0.481 159 R N 1.596 122.180 120.500 0.139 0.000 2.393 159 R HA 0.506 4.846 4.340 0.000 0.000 0.310 159 R C -2.043 174.078 176.300 -0.300 0.000 0.968 159 R CA -0.380 55.595 56.100 -0.208 0.000 0.867 159 R CB 0.699 30.815 30.300 -0.307 0.000 1.124 159 R HN 0.734 nan 8.270 nan 0.000 0.450 160 Y N 1.598 121.787 120.300 -0.184 0.000 2.536 160 Y HA 0.268 4.818 4.550 0.000 0.000 0.347 160 Y C 0.752 176.460 175.900 -0.321 0.000 1.000 160 Y CA -0.674 57.298 58.100 -0.212 0.000 1.051 160 Y CB 2.419 40.782 38.460 -0.161 0.000 1.259 160 Y HN 0.662 nan 8.280 nan 0.000 0.468 161 N N 0.832 119.331 118.700 -0.335 0.000 2.395 161 N HA 0.334 5.074 4.740 0.000 0.000 0.175 161 N C -0.594 174.560 175.510 -0.594 0.000 1.029 161 N CA 0.552 53.180 53.050 -0.703 0.000 0.897 161 N CB 0.449 37.874 38.487 -1.769 0.000 0.991 161 N HN 0.551 nan 8.380 nan 0.000 0.441 162 A N 0.458 123.042 122.820 -0.394 0.000 2.577 162 A HA 0.664 4.984 4.320 0.000 0.000 0.297 162 A C -1.575 175.876 177.584 -0.222 0.000 1.060 162 A CA -0.566 51.335 52.037 -0.225 0.000 0.697 162 A CB 1.653 20.546 19.000 -0.178 0.000 1.281 162 A HN -0.003 nan 8.150 nan 0.000 0.402 163 K N 0.526 120.763 120.400 -0.272 0.000 2.557 163 K HA 0.774 5.094 4.320 0.000 0.000 0.257 163 K C -1.381 175.009 176.600 -0.350 0.000 0.933 163 K CA 0.486 56.475 56.287 -0.498 0.000 0.820 163 K CB 2.006 33.977 32.500 -0.881 0.000 1.330 163 K HN 1.809 nan 8.250 nan 0.000 0.432 164 A N 4.655 127.270 122.820 -0.341 0.000 2.356 164 A HA 0.812 5.132 4.320 0.000 0.000 0.310 164 A C -0.797 176.628 177.584 -0.264 0.000 1.075 164 A CA -0.778 51.119 52.037 -0.233 0.000 0.746 164 A CB 0.193 19.104 19.000 -0.149 0.000 1.221 164 A HN 0.769 nan 8.150 nan 0.000 0.443 165 I N -0.421 120.018 120.570 -0.217 0.000 2.785 165 I HA 0.986 5.156 4.170 0.000 0.000 0.302 165 I C 0.281 176.345 176.117 -0.088 0.000 1.069 165 I CA -0.361 60.831 61.300 -0.180 0.000 1.045 165 I CB 2.279 40.156 38.000 -0.205 0.000 1.236 165 I HN 1.552 nan 8.210 nan 0.000 0.429 166 G N 2.993 111.764 108.800 -0.049 0.000 2.362 166 G HA2 -0.117 3.843 3.960 0.000 0.000 0.517 166 G HA3 -0.117 3.843 3.960 0.000 0.000 0.517 166 G C 0.314 175.201 174.900 -0.020 0.000 1.256 166 G CA 0.020 45.105 45.100 -0.025 0.000 1.027 166 G HN 1.337 nan 8.290 nan 0.000 0.491 167 S N -0.914 114.778 115.700 -0.013 0.000 2.372 167 S HA 0.022 4.492 4.470 0.000 0.000 0.227 167 S C 2.292 176.883 174.600 -0.015 0.000 1.044 167 S CA 2.454 60.648 58.200 -0.010 0.000 1.050 167 S CB -0.647 62.549 63.200 -0.007 0.000 0.901 167 S HN 2.247 nan 8.310 nan 0.000 0.447 168 G N 0.960 109.748 108.800 -0.021 0.000 3.233 168 G HA2 0.291 4.251 3.960 0.000 0.000 0.227 168 G HA3 0.291 4.251 3.960 0.000 0.000 0.227 168 G C 1.285 176.165 174.900 -0.034 0.000 1.175 168 G CA 0.472 45.558 45.100 -0.023 0.000 0.781 168 G HN 0.682 nan 8.290 nan 0.000 0.542 169 S N 2.338 118.011 115.700 -0.045 0.000 2.404 169 S HA -0.299 4.171 4.470 0.000 0.000 0.230 169 S C 2.189 176.753 174.600 -0.059 0.000 1.046 169 S CA 1.893 60.053 58.200 -0.067 0.000 1.135 169 S CB -0.566 62.585 63.200 -0.080 0.000 1.056 169 S HN 0.495 nan 8.310 nan 0.000 0.426 170 E N 2.723 122.898 120.200 -0.041 0.000 2.136 170 E HA -0.172 4.178 4.350 0.000 0.000 0.202 170 E C 2.140 178.725 176.600 -0.026 0.000 1.019 170 E CA 1.924 58.306 56.400 -0.030 0.000 0.819 170 E CB -1.640 28.050 29.700 -0.015 0.000 0.739 170 E HN 0.640 nan 8.360 nan 0.000 0.458 171 G N 1.085 109.871 108.800 -0.023 0.000 2.394 171 G HA2 -0.022 3.938 3.960 0.000 0.000 0.214 171 G HA3 -0.022 3.938 3.960 0.000 0.000 0.214 171 G C 1.862 176.750 174.900 -0.020 0.000 1.176 171 G CA 1.584 46.674 45.100 -0.017 0.000 0.786 171 G HN 0.543 nan 8.290 nan 0.000 0.533 172 A N 0.098 122.901 122.820 -0.029 0.000 1.969 172 A HA -0.050 4.270 4.320 0.000 0.000 0.218 172 A C 2.291 179.852 177.584 -0.038 0.000 1.169 172 A CA 2.212 54.231 52.037 -0.031 0.000 0.635 172 A CB -0.378 18.597 19.000 -0.041 0.000 0.810 172 A HN 0.395 nan 8.150 nan 0.000 0.445 173 Q N -0.013 119.753 119.800 -0.055 0.000 2.124 173 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 173 Q C 2.055 178.038 176.000 -0.028 0.000 0.977 173 Q CA 2.008 57.771 55.803 -0.066 0.000 0.850 173 Q CB -0.647 28.037 28.738 -0.090 0.000 0.901 173 Q HN 0.554 nan 8.270 nan 0.000 0.429 174 A N 0.208 123.017 122.820 -0.018 0.000 1.908 174 A HA -0.264 4.056 4.320 0.000 0.000 0.218 174 A C 2.045 179.634 177.584 0.009 0.000 1.181 174 A CA 1.865 53.901 52.037 -0.002 0.000 0.627 174 A CB -0.750 18.248 19.000 -0.003 0.000 0.818 174 A HN 0.593 nan 8.150 nan 0.000 0.445 175 E N -0.164 120.040 120.200 0.006 0.000 2.028 175 E HA -0.134 4.216 4.350 0.000 0.000 0.191 175 E C 1.921 178.543 176.600 0.037 0.000 0.988 175 E CA 1.084 57.494 56.400 0.017 0.000 0.799 175 E CB -0.289 29.417 29.700 0.010 0.000 0.755 175 E HN 0.568 nan 8.360 nan 0.000 0.447 176 L N 0.780 122.024 121.223 0.033 0.000 2.089 176 L HA -0.234 4.106 4.340 0.000 0.000 0.213 176 L C 2.599 179.535 176.870 0.110 0.000 1.079 176 L CA 0.568 55.450 54.840 0.070 0.000 0.758 176 L CB -0.521 41.550 42.059 0.021 0.000 0.891 176 L HN 0.374 nan 8.230 nan 0.000 0.433 177 L N 0.186 121.450 121.223 0.068 0.000 2.043 177 L HA -0.255 4.085 4.340 0.000 0.000 0.212 177 L C 2.269 179.205 176.870 0.111 0.000 1.075 177 L CA 2.010 56.898 54.840 0.080 0.000 0.752 177 L CB -1.091 40.995 42.059 0.045 0.000 0.891 177 L HN 0.470 nan 8.230 nan 0.000 0.432 178 N N -0.871 117.880 118.700 0.085 0.000 2.278 178 N HA -0.094 4.646 4.740 0.000 0.000 0.181 178 N C 1.583 177.140 175.510 0.078 0.000 1.023 178 N CA 0.583 53.676 53.050 0.072 0.000 0.862 178 N CB -0.046 38.467 38.487 0.043 0.000 1.003 178 N HN 0.296 nan 8.380 nan 0.000 0.431 179 E N 0.602 120.851 120.200 0.082 0.000 2.085 179 E HA -0.146 4.204 4.350 0.000 0.000 0.194 179 E C 0.784 177.431 176.600 0.078 0.000 0.994 179 E CA 0.507 56.947 56.400 0.066 0.000 0.801 179 E CB -0.291 29.449 29.700 0.066 0.000 0.743 179 E HN 0.356 nan 8.360 nan 0.000 0.453 185 T N -1.291 113.214 114.554 -0.082 0.000 2.952 185 T HA 0.415 4.765 4.350 0.000 0.000 0.286 185 T C 0.672 175.346 174.700 -0.044 0.000 1.024 185 T CA -0.675 61.391 62.100 -0.057 0.000 1.029 185 T CB 1.723 70.563 68.868 -0.047 0.000 1.094 185 T HN 0.479 nan 8.240 nan 0.000 0.515 186 L N 0.991 122.188 121.223 -0.044 0.000 2.012 186 L HA -0.003 4.337 4.340 0.000 0.000 0.210 186 L C 2.597 179.466 176.870 -0.000 0.000 1.073 186 L CA 1.859 56.681 54.840 -0.028 0.000 0.748 186 L CB -0.755 41.283 42.059 -0.035 0.000 0.891 186 L HN 0.667 nan 8.230 nan 0.000 0.431 187 K N 0.013 120.408 120.400 -0.009 0.000 2.020 187 K HA -0.228 4.092 4.320 0.000 0.000 0.212 187 K C 2.002 178.601 176.600 -0.001 0.000 1.050 187 K CA 2.183 58.468 56.287 -0.004 0.000 0.929 187 K CB -0.379 32.110 32.500 -0.018 0.000 0.714 187 K HN 0.559 nan 8.250 nan 0.000 0.443 188 E N 0.139 120.330 120.200 -0.016 0.000 2.085 188 E HA -0.193 4.157 4.350 0.000 0.000 0.194 188 E C 2.005 178.602 176.600 -0.004 0.000 0.994 188 E CA 1.216 57.605 56.400 -0.019 0.000 0.801 188 E CB -0.167 29.508 29.700 -0.043 0.000 0.743 188 E HN 0.329 nan 8.360 nan 0.000 0.453 189 A N 1.494 124.316 122.820 0.003 0.000 1.933 189 A HA -0.254 4.066 4.320 0.000 0.000 0.218 189 A C 1.940 179.544 177.584 0.034 0.000 1.175 189 A CA 1.560 53.614 52.037 0.029 0.000 0.628 189 A CB -0.414 18.609 19.000 0.039 0.000 0.814 189 A HN 0.195 nan 8.150 nan 0.000 0.444 190 E N -0.269 119.956 120.200 0.042 0.000 2.031 190 E HA -0.162 4.188 4.350 0.000 0.000 0.193 190 E C 1.891 178.518 176.600 0.045 0.000 0.994 190 E CA 1.125 57.563 56.400 0.064 0.000 0.800 190 E CB -0.239 29.533 29.700 0.118 0.000 0.752 190 E HN 0.409 nan 8.360 nan 0.000 0.447 191 L N 0.648 121.890 121.223 0.031 0.000 2.046 191 L HA -0.158 4.182 4.340 0.000 0.000 0.208 191 L C 2.530 179.410 176.870 0.016 0.000 1.077 191 L CA 1.116 55.968 54.840 0.020 0.000 0.747 191 L CB -1.156 40.909 42.059 0.009 0.000 0.896 191 L HN 0.250 nan 8.230 nan 0.000 0.432 192 L N -0.427 120.807 121.223 0.017 0.000 2.012 192 L HA -0.172 4.168 4.340 0.000 0.000 0.210 192 L C 2.522 179.404 176.870 0.020 0.000 1.073 192 L CA 1.591 56.443 54.840 0.020 0.000 0.748 192 L CB -0.726 41.351 42.059 0.031 0.000 0.891 192 L HN -0.052 nan 8.230 nan 0.000 0.431 193 V N -0.771 119.155 119.914 0.020 0.000 2.261 193 V HA -0.271 3.849 4.120 0.000 0.000 0.246 193 V C 2.540 178.636 176.094 0.003 0.000 1.047 193 V CA 1.657 63.961 62.300 0.008 0.000 1.015 193 V CB -0.608 31.214 31.823 -0.002 0.000 0.642 193 V HN 0.427 nan 8.190 nan 0.000 0.446 194 L N 0.271 121.500 121.223 0.010 0.000 2.081 194 L HA -0.214 4.126 4.340 0.000 0.000 0.212 194 L C 2.404 179.278 176.870 0.007 0.000 1.080 194 L CA 2.168 57.014 54.840 0.011 0.000 0.754 194 L CB -1.001 41.071 42.059 0.022 0.000 0.893 194 L HN 0.378 nan 8.230 nan 0.000 0.433 195 K N -0.357 120.048 120.400 0.007 0.000 1.984 195 K HA -0.154 4.166 4.320 0.000 0.000 0.209 195 K C 2.136 178.737 176.600 0.002 0.000 1.046 195 K CA 1.761 58.051 56.287 0.005 0.000 0.934 195 K CB -0.265 32.239 32.500 0.006 0.000 0.717 195 K HN 0.311 nan 8.250 nan 0.000 0.438 196 I N 1.524 122.095 120.570 0.002 0.000 2.335 196 I HA -0.297 3.873 4.170 0.000 0.000 0.251 196 I C 2.366 178.479 176.117 -0.008 0.000 1.129 196 I CA 1.017 62.315 61.300 -0.003 0.000 1.402 196 I CB -0.260 37.737 38.000 -0.004 0.000 1.069 196 I HN 0.264 nan 8.210 nan 0.000 0.424 197 L N 0.725 121.943 121.223 -0.008 0.000 2.046 197 L HA -0.240 4.100 4.340 0.000 0.000 0.208 197 L C 2.691 179.557 176.870 -0.006 0.000 1.077 197 L CA 1.494 56.328 54.840 -0.010 0.000 0.747 197 L CB -0.426 41.628 42.059 -0.009 0.000 0.896 197 L HN 0.231 nan 8.230 nan 0.000 0.432 198 K N -0.155 120.243 120.400 -0.003 0.000 2.057 198 K HA -0.229 4.091 4.320 0.000 0.000 0.207 198 K C 2.071 178.669 176.600 -0.003 0.000 1.049 198 K CA 1.488 57.774 56.287 -0.002 0.000 0.931 198 K CB 0.007 32.507 32.500 0.000 0.000 0.714 198 K HN 0.368 nan 8.250 nan 0.000 0.440 199 Q N 0.074 119.872 119.800 -0.003 0.000 2.124 199 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 199 Q C 2.115 178.112 176.000 -0.005 0.000 0.977 199 Q CA 1.761 57.562 55.803 -0.004 0.000 0.850 199 Q CB 0.012 28.748 28.738 -0.003 0.000 0.901 199 Q HN 0.402 nan 8.270 nan 0.000 0.429 200 V N -2.965 116.944 119.914 -0.008 0.000 3.174 200 V HA 0.120 4.240 4.120 0.000 0.000 0.254 200 V C 0.995 177.084 176.094 -0.008 0.000 1.120 200 V CA 0.250 62.544 62.300 -0.010 0.000 1.114 200 V CB -0.235 31.579 31.823 -0.015 0.000 0.756 200 V HN 0.124 nan 8.190 nan 0.000 0.467 201 M N 2.013 121.609 119.600 -0.007 0.000 2.200 201 M HA 0.282 4.762 4.480 0.000 0.000 0.355 201 M C 0.537 176.835 176.300 -0.004 0.000 1.283 201 M CA 0.192 55.489 55.300 -0.005 0.000 1.124 201 M CB 0.591 33.188 32.600 -0.004 0.000 1.625 201 M HN 0.319 nan 8.290 nan 0.000 0.463 206 K N 2.220 122.620 120.400 0.000 0.000 2.292 206 K HA 0.237 4.557 4.320 0.000 0.000 0.290 206 K C 0.214 176.815 176.600 0.001 0.000 1.083 206 K CA -0.301 55.987 56.287 0.001 0.000 0.918 206 K CB 0.179 32.680 32.500 0.001 0.000 1.089 206 K HN 0.555 nan 8.250 nan 0.000 0.473 207 L N 5.864 127.088 121.223 0.001 0.000 2.700 207 L HA -0.109 4.231 4.340 0.000 0.000 0.272 207 L C -0.257 176.615 176.870 0.004 0.000 1.176 207 L CA 0.461 55.303 54.840 0.003 0.000 0.961 207 L CB -0.050 42.010 42.059 0.002 0.000 1.249 207 L HN 0.791 nan 8.230 nan 0.000 0.487 208 D N 3.871 124.275 120.400 0.005 0.000 2.758 208 D HA 0.182 4.822 4.640 0.000 0.000 0.262 208 D C -0.811 175.495 176.300 0.010 0.000 1.113 208 D CA -0.666 53.338 54.000 0.007 0.000 1.114 208 D CB 0.466 41.269 40.800 0.005 0.000 1.363 208 D HN 0.424 nan 8.370 nan 0.000 0.617 209 E N 0.628 120.835 120.200 0.011 0.000 1.856 209 E HA 0.434 4.784 4.350 0.000 0.000 0.263 209 E C 0.021 176.630 176.600 0.015 0.000 1.137 209 E CA -0.453 55.956 56.400 0.016 0.000 1.007 209 E CB -0.679 29.032 29.700 0.017 0.000 1.117 209 E HN 0.807 nan 8.360 nan 0.000 0.438 210 A N 2.674 125.498 122.820 0.006 0.000 2.949 210 A HA -0.250 4.070 4.320 0.000 0.000 0.630 210 A C -0.142 177.445 177.584 0.005 0.000 1.930 210 A CA 1.264 53.303 52.037 0.003 0.000 2.224 210 A CB -0.549 18.453 19.000 0.003 0.000 1.806 210 A HN 0.852 nan 8.150 nan 0.000 0.605 211 Q N 0.235 120.032 119.800 -0.004 0.000 2.315 211 Q HA 0.757 5.097 4.340 0.000 0.000 0.273 211 Q C -1.368 174.602 176.000 -0.051 0.000 1.053 211 Q CA -0.814 54.983 55.803 -0.010 0.000 0.817 211 Q CB 1.359 30.094 28.738 -0.005 0.000 1.326 211 Q HN 0.864 nan 8.270 nan 0.000 0.423 212 L N 1.828 123.002 121.223 -0.083 0.000 2.313 212 L HA 0.796 5.136 4.340 0.000 0.000 0.268 212 L C -0.537 175.992 176.870 -0.569 0.000 1.010 212 L CA -0.671 54.008 54.840 -0.269 0.000 0.814 212 L CB 2.146 44.094 42.059 -0.185 0.000 1.304 212 L HN 0.945 nan 8.230 nan 0.000 0.441 213 S N -0.062 115.118 115.700 -0.867 0.000 2.578 213 S HA 0.658 5.128 4.470 0.000 0.000 0.272 213 S C -0.989 173.164 174.600 -0.745 0.000 1.145 213 S CA -0.921 56.734 58.200 -0.907 0.000 0.835 213 S CB 1.385 64.278 63.200 -0.513 0.000 1.104 213 S HN 0.982 nan 8.310 nan 0.000 0.458 214 C N 0.415 119.392 119.300 -0.539 0.000 3.323 214 C HA 0.943 5.403 4.460 0.000 0.000 0.324 214 C C -1.476 173.476 174.990 -0.064 0.000 1.428 214 C CA -0.726 58.177 59.018 -0.192 0.000 1.368 214 C CB 0.343 28.066 27.740 -0.028 0.000 1.731 214 C HN 1.416 nan 8.230 nan 0.000 0.455 215 I N 2.406 123.033 120.570 0.095 0.000 2.512 215 I HA 0.734 4.904 4.170 0.000 0.000 0.287 215 I C -0.139 176.136 176.117 0.262 0.000 1.069 215 I CA -0.013 61.424 61.300 0.228 0.000 1.056 215 I CB 1.932 40.140 38.000 0.346 0.000 1.229 215 I HN 1.196 nan 8.210 nan 0.000 0.429 216 T N 2.638 117.342 114.554 0.251 0.000 2.893 216 T HA 0.389 4.739 4.350 0.000 0.000 0.293 216 T C 0.707 175.519 174.700 0.186 0.000 1.027 216 T CA -0.744 61.532 62.100 0.295 0.000 0.988 216 T CB 1.855 70.800 68.868 0.129 0.000 1.043 216 T HN 0.759 nan 8.240 nan 0.000 0.461 217 K N 0.909 121.333 120.400 0.040 0.000 2.113 217 K HA -0.225 4.095 4.320 0.000 0.000 0.208 217 K C 2.031 178.598 176.600 -0.053 0.000 1.047 217 K CA 1.650 57.772 56.287 -0.275 0.000 0.928 217 K CB -0.065 32.074 32.500 -0.602 0.000 0.716 217 K HN 0.765 nan 8.250 nan 0.000 0.446 218 Q N 0.062 119.868 119.800 0.010 0.000 2.049 218 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 218 Q C 0.356 176.379 176.000 0.038 0.000 0.971 218 Q CA 2.076 57.892 55.803 0.022 0.000 0.833 218 Q CB 0.266 29.020 28.738 0.027 0.000 0.896 218 Q HN 0.399 nan 8.270 nan 0.000 0.434 219 D N -1.044 119.389 120.400 0.055 0.000 2.431 219 D HA 0.253 4.893 4.640 0.000 0.000 0.213 219 D C 0.309 176.663 176.300 0.089 0.000 1.130 219 D CA 0.579 54.615 54.000 0.059 0.000 0.834 219 D CB 1.018 41.844 40.800 0.044 0.000 0.985 219 D HN 0.462 nan 8.370 nan 0.000 0.504 220 G N 1.422 110.294 108.800 0.121 0.000 2.562 220 G HA2 -0.302 3.658 3.960 0.000 0.000 0.250 220 G HA3 -0.302 3.658 3.960 0.000 0.000 0.250 220 G C -0.440 174.591 174.900 0.218 0.000 1.269 220 G CA -0.491 44.720 45.100 0.186 0.000 0.919 220 G HN 0.281 nan 8.290 nan 0.000 0.574 221 F N 2.549 122.559 119.950 0.101 0.000 2.421 221 F HA 0.674 5.201 4.527 0.000 0.000 0.358 221 F C 0.353 176.196 175.800 0.073 0.000 1.115 221 F CA -0.475 57.573 58.000 0.080 0.000 1.160 221 F CB 0.688 39.725 39.000 0.061 0.000 1.123 221 F HN 0.345 nan 8.300 nan 0.000 0.508 222 K N 7.770 127.834 120.400 -0.560 0.000 2.375 222 K HA 0.485 4.805 4.320 0.000 0.000 0.249 222 K C -1.034 175.216 176.600 -0.584 0.000 0.942 222 K CA -0.649 55.407 56.287 -0.386 0.000 0.806 222 K CB 2.660 35.116 32.500 -0.073 0.000 1.227 222 K HN 0.653 nan 8.250 nan 0.000 0.430 223 I N 3.224 123.602 120.570 -0.320 0.000 2.328 223 I HA 0.235 4.405 4.170 0.000 0.000 0.287 223 I C 0.026 176.169 176.117 0.043 0.000 1.012 223 I CA -0.836 60.331 61.300 -0.222 0.000 1.195 223 I CB 0.499 38.437 38.000 -0.103 0.000 1.350 223 I HN 0.391 nan 8.210 nan 0.000 0.464 224 Y N 5.217 125.439 120.300 -0.129 0.000 2.805 224 Y HA -0.087 4.463 4.550 0.000 0.000 0.331 224 Y C 0.952 176.821 175.900 -0.052 0.000 1.241 224 Y CA -0.910 57.142 58.100 -0.080 0.000 1.546 224 Y CB 0.280 38.700 38.460 -0.067 0.000 1.248 224 Y HN 0.567 nan 8.280 nan 0.000 0.559 225 D N 2.869 123.330 120.400 0.102 0.000 2.302 225 D HA 0.002 4.642 4.640 0.000 0.000 0.248 225 D C 0.232 176.558 176.300 0.044 0.000 1.094 225 D CA -0.348 53.682 54.000 0.051 0.000 0.897 225 D CB 0.785 41.597 40.800 0.021 0.000 1.200 225 D HN 0.646 nan 8.370 nan 0.000 0.429 226 N N 1.240 119.961 118.700 0.035 0.000 2.106 226 N HA -0.322 4.418 4.740 0.000 0.000 0.200 226 N C 1.081 176.601 175.510 0.016 0.000 1.014 226 N CA 2.089 55.155 53.050 0.027 0.000 0.891 226 N CB -0.164 38.334 38.487 0.018 0.000 1.069 226 N HN 0.530 nan 8.380 nan 0.000 0.490 227 E N 0.825 121.027 120.200 0.004 0.000 2.086 227 E HA -0.240 4.110 4.350 0.000 0.000 0.200 227 E C 1.843 178.432 176.600 -0.019 0.000 1.012 227 E CA 1.283 57.679 56.400 -0.008 0.000 0.812 227 E CB -0.146 29.546 29.700 -0.013 0.000 0.743 227 E HN 0.396 nan 8.360 nan 0.000 0.453 228 K N -0.091 120.291 120.400 -0.030 0.000 2.026 228 K HA -0.121 4.199 4.320 0.000 0.000 0.208 228 K C 2.005 178.581 176.600 -0.041 0.000 1.048 228 K CA 1.806 58.050 56.287 -0.072 0.000 0.929 228 K CB -0.171 32.242 32.500 -0.146 0.000 0.713 228 K HN 0.098 nan 8.250 nan 0.000 0.439 229 T N 0.798 115.368 114.554 0.026 0.000 2.777 229 T HA -0.077 4.273 4.350 0.000 0.000 0.266 229 T C 1.900 176.620 174.700 0.034 0.000 1.040 229 T CA 1.188 63.331 62.100 0.072 0.000 1.141 229 T CB -0.346 68.584 68.868 0.103 0.000 0.868 229 T HN 0.422 nan 8.240 nan 0.000 0.444 230 A N 1.851 124.681 122.820 0.018 0.000 1.917 230 A HA -0.208 4.112 4.320 0.000 0.000 0.219 230 A C 2.150 179.735 177.584 0.001 0.000 1.182 230 A CA 1.851 53.894 52.037 0.009 0.000 0.633 230 A CB -0.632 18.371 19.000 0.004 0.000 0.819 230 A HN 0.606 nan 8.150 nan 0.000 0.448 231 E N -0.517 119.678 120.200 -0.008 0.000 2.268 231 E HA -0.061 4.289 4.350 0.000 0.000 0.195 231 E C 1.798 178.390 176.600 -0.013 0.000 0.995 231 E CA 0.684 57.075 56.400 -0.016 0.000 0.836 231 E CB -0.188 29.495 29.700 -0.029 0.000 0.763 231 E HN 0.636 nan 8.360 nan 0.000 0.491 232 L N 0.450 121.670 121.223 -0.005 0.000 2.179 232 L HA -0.011 4.329 4.340 0.000 0.000 0.208 232 L C 1.124 178.001 176.870 0.011 0.000 1.096 232 L CA -0.109 54.734 54.840 0.005 0.000 0.779 232 L CB 0.027 42.104 42.059 0.029 0.000 0.922 232 L HN 0.087 nan 8.230 nan 0.000 0.443 236 E N 1.483 121.679 120.200 -0.006 0.000 2.284 236 E HA -0.189 4.161 4.350 0.000 0.000 0.200 236 E C 1.692 178.289 176.600 -0.005 0.000 1.008 236 E CA 1.254 57.650 56.400 -0.008 0.000 0.829 236 E CB 0.108 29.801 29.700 -0.011 0.000 0.744 236 E HN 0.385 nan 8.360 nan 0.000 0.491 237 L N 0.514 121.736 121.223 -0.001 0.000 2.145 237 L HA -0.075 4.265 4.340 0.000 0.000 0.201 237 L C 2.462 179.331 176.870 -0.001 0.000 1.075 237 L CA 1.271 56.111 54.840 -0.000 0.000 0.773 237 L CB -0.453 41.609 42.059 0.004 0.000 0.936 237 L HN 0.090 nan 8.230 nan 0.000 0.451 238 K N 0.368 120.767 120.400 -0.001 0.000 2.074 238 K HA -0.259 4.061 4.320 0.000 0.000 0.209 238 K C 1.730 178.328 176.600 -0.003 0.000 1.048 238 K CA 2.080 58.366 56.287 -0.002 0.000 0.926 238 K CB -0.029 32.470 32.500 -0.002 0.000 0.713 238 K HN 0.426 nan 8.250 nan 0.000 0.444 239 E N 0.373 120.570 120.200 -0.004 0.000 2.031 239 E HA -0.171 4.179 4.350 0.000 0.000 0.193 239 E C 2.089 178.685 176.600 -0.006 0.000 0.994 239 E CA 1.409 57.806 56.400 -0.005 0.000 0.800 239 E CB 0.051 29.747 29.700 -0.007 0.000 0.752 239 E HN 0.286 nan 8.360 nan 0.000 0.447 240 K N 0.747 121.144 120.400 -0.006 0.000 2.097 240 K HA -0.162 4.158 4.320 0.000 0.000 0.206 240 K C 2.057 178.654 176.600 -0.006 0.000 1.049 240 K CA 1.138 57.421 56.287 -0.007 0.000 0.933 240 K CB -0.055 32.440 32.500 -0.008 0.000 0.717 240 K HN 0.224 nan 8.250 nan 0.000 0.442 241 E N 0.711 120.908 120.200 -0.005 0.000 2.028 241 E HA -0.109 4.241 4.350 0.000 0.000 0.190 241 E C 2.000 178.598 176.600 -0.004 0.000 0.984 241 E CA 0.864 57.262 56.400 -0.004 0.000 0.800 241 E CB -0.111 29.587 29.700 -0.002 0.000 0.758 241 E HN 0.261 nan 8.360 nan 0.000 0.448 242 A N 1.332 124.150 122.820 -0.004 0.000 2.225 242 A HA 0.001 4.321 4.320 0.000 0.000 0.215 242 A C 2.173 179.754 177.584 -0.004 0.000 1.164 242 A CA 1.213 53.248 52.037 -0.004 0.000 0.710 242 A CB -0.404 18.594 19.000 -0.004 0.000 0.780 242 A HN 0.253 nan 8.150 nan 0.000 0.473 243 A N -1.778 121.039 122.820 -0.005 0.000 2.169 243 A HA 0.326 4.646 4.320 0.000 0.000 0.212 243 A C 0.818 178.398 177.584 -0.006 0.000 1.153 243 A CA 0.773 52.807 52.037 -0.006 0.000 0.756 243 A CB 0.093 19.089 19.000 -0.007 0.000 0.813 243 A HN 0.381 nan 8.150 nan 0.000 0.471 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440