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 3dhw_1_B DATA FIRST_RESID 6 DATA SEQUENCE MWLLVRGVWE TLAMTFVSGF FGFVIGLPVG VLLYVTRPGQ IIANAKLYRT DATA SEQUENCE VSAIVNIFRS IPFIILLVWM IPFTRVIVGT SIGLQAAIVP LTVGAAPFIA DATA SEQUENCE RMVENALLEI PTGLIEASRA MGATPMQIVR KVLLPEALPG LVNAATITLI DATA SEQUENCE TLVGYSAMGG AVGAGGLGQI GYQYGYIGYN ATVMNTVLVL LVILVYLIQF DATA SEQUENCE AGD 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 175.978 176.300 -0.537 0.000 1.140 6 M CA 0.000 54.991 55.300 -0.515 0.000 0.988 6 M CB 0.000 32.029 32.600 -0.952 0.000 1.302 7 W N 2.187 123.448 121.300 -0.065 0.000 2.381 7 W HA 0.021 4.681 4.660 -0.000 0.000 0.301 7 W C 2.035 178.516 176.519 -0.064 0.000 1.205 7 W CA 0.873 58.184 57.345 -0.056 0.000 1.285 7 W CB -0.999 28.431 29.460 -0.051 0.000 1.133 7 W HN 0.169 nan 8.180 nan 0.000 0.521 8 L N 0.134 121.402 121.223 0.074 0.000 2.046 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.393 179.240 176.870 -0.038 0.000 1.077 8 L CA 1.515 56.354 54.840 -0.002 0.000 0.747 8 L CB -1.403 40.595 42.059 -0.103 0.000 0.896 8 L HN 0.017 nan 8.230 nan 0.000 0.432 9 L N -1.420 119.754 121.223 -0.081 0.000 2.046 9 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 9 L C 2.484 179.338 176.870 -0.026 0.000 1.077 9 L CA 0.776 55.577 54.840 -0.065 0.000 0.747 9 L CB -0.616 41.386 42.059 -0.095 0.000 0.896 9 L HN 0.100 nan 8.230 nan 0.000 0.432 10 V N -0.238 119.656 119.914 -0.034 0.000 2.358 10 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 10 V C 2.600 178.729 176.094 0.057 0.000 1.047 10 V CA 1.649 63.947 62.300 -0.002 0.000 1.035 10 V CB -0.590 31.209 31.823 -0.040 0.000 0.658 10 V HN 0.409 nan 8.190 nan 0.000 0.452 11 R N 0.074 120.604 120.500 0.050 0.000 2.092 11 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 11 R C 2.490 178.877 176.300 0.145 0.000 1.119 11 R CA 1.304 57.468 56.100 0.107 0.000 0.970 11 R CB -0.774 29.569 30.300 0.072 0.000 0.864 11 R HN 0.580 nan 8.270 nan 0.000 0.440 12 G N 0.582 109.426 108.800 0.073 0.000 2.418 12 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 12 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 12 G C 1.457 176.394 174.900 0.061 0.000 1.158 12 G CA 0.650 45.781 45.100 0.051 0.000 0.771 12 G HN 0.117 nan 8.290 nan 0.000 0.545 13 V N 0.053 120.014 119.914 0.079 0.000 2.343 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 13 V C 2.272 178.437 176.094 0.119 0.000 1.051 13 V CA 1.738 64.085 62.300 0.079 0.000 1.036 13 V CB -0.574 31.302 31.823 0.089 0.000 0.654 13 V HN 0.667 nan 8.190 nan 0.000 0.451 14 W N 1.171 122.451 121.300 -0.032 0.000 2.355 14 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 14 W C 2.305 178.799 176.519 -0.042 0.000 1.206 14 W CA 1.990 59.312 57.345 -0.038 0.000 1.284 14 W CB -0.037 29.397 29.460 -0.044 0.000 1.145 14 W HN 0.361 nan 8.180 nan 0.000 0.502 15 E N -0.400 119.776 120.200 -0.039 0.000 2.077 15 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 15 E C 2.037 178.540 176.600 -0.160 0.000 0.989 15 E CA 2.155 58.476 56.400 -0.131 0.000 0.800 15 E CB -0.458 29.238 29.700 -0.006 0.000 0.746 15 E HN 0.162 nan 8.360 nan 0.000 0.452 16 T N 1.590 116.085 114.554 -0.098 0.000 2.746 16 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 16 T C 1.951 176.583 174.700 -0.114 0.000 1.039 16 T CA 0.784 62.842 62.100 -0.070 0.000 1.142 16 T CB -0.153 68.696 68.868 -0.032 0.000 0.866 16 T HN 0.096 nan 8.240 nan 0.000 0.444 17 L N 0.845 121.949 121.223 -0.198 0.000 2.083 17 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 17 L C 3.064 179.750 176.870 -0.307 0.000 1.083 17 L CA 1.151 55.840 54.840 -0.251 0.000 0.752 17 L CB -0.748 41.118 42.059 -0.321 0.000 0.899 17 L HN 0.238 nan 8.230 nan 0.000 0.433 18 A N -0.297 122.241 122.820 -0.470 0.000 2.024 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 18 A C 2.314 179.822 177.584 -0.126 0.000 1.164 18 A CA 1.418 53.205 52.037 -0.416 0.000 0.643 18 A CB -0.308 18.395 19.000 -0.494 0.000 0.806 18 A HN 0.286 nan 8.150 nan 0.000 0.451 19 M N -0.648 118.901 119.600 -0.085 0.000 2.132 19 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 19 M C 2.123 178.443 176.300 0.033 0.000 1.065 19 M CA 1.901 57.219 55.300 0.030 0.000 1.122 19 M CB -2.009 30.612 32.600 0.035 0.000 1.365 19 M HN 0.393 nan 8.290 nan 0.000 0.411 20 T N 0.602 115.137 114.554 -0.031 0.000 2.821 20 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 20 T C 1.590 176.223 174.700 -0.112 0.000 1.046 20 T CA 1.108 63.163 62.100 -0.075 0.000 1.139 20 T CB -0.469 68.366 68.868 -0.056 0.000 0.871 20 T HN 0.283 nan 8.240 nan 0.000 0.454 21 F N 1.966 121.765 119.950 -0.252 0.000 2.095 21 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 21 F C 2.216 177.784 175.800 -0.386 0.000 1.104 21 F CA 1.032 58.852 58.000 -0.299 0.000 1.232 21 F CB -0.488 38.340 39.000 -0.288 0.000 0.987 21 F HN -0.095 nan 8.300 nan 0.000 0.475 22 V N -0.444 119.495 119.914 0.041 0.000 2.407 22 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 22 V C 2.418 178.282 176.094 -0.383 0.000 1.055 22 V CA 1.975 64.286 62.300 0.019 0.000 1.049 22 V CB -1.010 31.008 31.823 0.325 0.000 0.662 22 V HN 0.362 nan 8.190 nan 0.000 0.455 23 S N 0.769 116.032 115.700 -0.729 0.000 2.382 23 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 23 S C 2.125 176.111 174.600 -1.024 0.000 1.027 23 S CA 1.404 58.626 58.200 -1.630 0.000 0.991 23 S CB -0.716 62.072 63.200 -0.685 0.000 0.823 23 S HN 0.700 nan 8.310 nan 0.000 0.469 24 G N 0.668 109.135 108.800 -0.554 0.000 2.440 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 24 G C 1.181 175.993 174.900 -0.146 0.000 1.154 24 G CA 0.491 45.417 45.100 -0.290 0.000 0.767 24 G HN 0.531 nan 8.290 nan 0.000 0.552 25 F N 0.690 120.503 119.950 -0.227 0.000 2.075 25 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 25 F C 2.524 178.324 175.800 0.000 0.000 1.113 25 F CA 1.278 59.235 58.000 -0.073 0.000 1.218 25 F CB -0.431 38.574 39.000 0.008 0.000 0.984 25 F HN 0.283 nan 8.300 nan 0.000 0.472 26 F N -0.004 120.054 119.950 0.180 0.000 2.259 26 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 26 F C 2.175 177.925 175.800 -0.083 0.000 1.088 26 F CA 0.669 58.691 58.000 0.037 0.000 1.358 26 F CB -1.727 37.278 39.000 0.008 0.000 1.040 26 F HN -0.108 nan 8.300 nan 0.000 0.505 27 G N 0.150 108.798 108.800 -0.254 0.000 2.440 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 27 G C 1.171 175.486 174.900 -0.976 0.000 1.154 27 G CA 1.268 46.044 45.100 -0.541 0.000 0.767 27 G HN 0.474 nan 8.290 nan 0.000 0.552 28 F N -1.354 118.619 119.950 0.038 0.000 2.789 28 F HA 0.275 4.802 4.527 -0.000 0.000 0.320 28 F C 2.215 178.052 175.800 0.061 0.000 1.079 28 F CA -0.277 57.753 58.000 0.050 0.000 1.205 28 F CB 0.400 39.414 39.000 0.024 0.000 1.046 28 F HN -0.080 nan 8.300 nan 0.000 0.586 29 V N 1.830 121.849 119.914 0.175 0.000 2.358 29 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 29 V C 2.099 178.244 176.094 0.085 0.000 1.047 29 V CA 2.340 64.714 62.300 0.122 0.000 1.035 29 V CB -0.464 31.415 31.823 0.093 0.000 0.658 29 V HN 0.459 nan 8.190 nan 0.000 0.452 30 I N -2.343 118.273 120.570 0.077 0.000 3.265 30 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 30 I C 2.206 178.351 176.117 0.047 0.000 1.207 30 I CA 1.156 62.490 61.300 0.057 0.000 1.449 30 I CB -0.674 37.360 38.000 0.056 0.000 1.121 30 I HN 0.122 nan 8.210 nan 0.000 0.442 31 G N 2.344 111.156 108.800 0.020 0.000 2.404 31 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 31 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 31 G C 1.644 176.577 174.900 0.055 0.000 1.174 31 G CA 0.702 45.802 45.100 0.001 0.000 0.780 31 G HN 0.331 nan 8.290 nan 0.000 0.537 32 L N 1.012 122.300 121.223 0.108 0.000 2.021 32 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 32 L C 0.181 177.119 176.870 0.113 0.000 1.074 32 L CA 1.533 56.465 54.840 0.154 0.000 0.760 32 L CB -1.236 40.944 42.059 0.202 0.000 0.889 32 L HN 0.190 nan 8.230 nan 0.000 0.433 33 P HA -0.165 nan 4.420 nan 0.000 0.218 33 P C 1.264 178.603 177.300 0.064 0.000 1.146 33 P CA 1.276 64.415 63.100 0.065 0.000 0.820 33 P CB 0.030 31.757 31.700 0.046 0.000 0.778 34 V N -2.303 117.648 119.914 0.062 0.000 3.596 34 V HA 0.225 4.345 4.120 -0.000 0.000 0.289 34 V C 2.044 178.181 176.094 0.071 0.000 1.336 34 V CA 0.956 63.287 62.300 0.051 0.000 1.137 34 V CB -0.735 31.103 31.823 0.025 0.000 0.966 34 V HN 0.086 nan 8.190 nan 0.000 0.428 35 G N -0.092 108.767 108.800 0.098 0.000 2.813 35 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 35 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 35 G C 1.291 176.289 174.900 0.162 0.000 1.150 35 G CA 0.490 45.660 45.100 0.116 0.000 0.785 35 G HN 0.376 nan 8.290 nan 0.000 0.535 36 V N 0.794 120.815 119.914 0.177 0.000 2.913 36 V HA -0.046 4.074 4.120 -0.000 0.000 0.260 36 V C 2.727 178.972 176.094 0.252 0.000 1.098 36 V CA 0.883 63.334 62.300 0.252 0.000 1.121 36 V CB -0.196 31.700 31.823 0.122 0.000 0.714 36 V HN 0.410 nan 8.190 nan 0.000 0.487 37 L N -0.958 120.371 121.223 0.176 0.000 2.131 37 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 37 L C 2.407 179.407 176.870 0.216 0.000 1.092 37 L CA 1.179 56.138 54.840 0.199 0.000 0.759 37 L CB -0.558 41.583 42.059 0.137 0.000 0.903 37 L HN 0.356 nan 8.230 nan 0.000 0.435 38 L N -1.007 120.297 121.223 0.135 0.000 2.046 38 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 38 L C 2.348 179.216 176.870 -0.004 0.000 1.077 38 L CA 1.853 56.709 54.840 0.026 0.000 0.747 38 L CB -0.624 41.387 42.059 -0.080 0.000 0.896 38 L HN 0.112 nan 8.230 nan 0.000 0.432 39 Y N -1.006 119.321 120.300 0.044 0.000 2.224 39 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 39 Y C 2.397 178.315 175.900 0.030 0.000 1.146 39 Y CA 1.623 59.740 58.100 0.028 0.000 1.182 39 Y CB -0.697 37.780 38.460 0.028 0.000 0.983 39 Y HN 0.013 nan 8.280 nan 0.000 0.524 40 V N 0.048 120.102 119.914 0.233 0.000 3.186 40 V HA -0.265 3.855 4.120 -0.000 0.000 0.270 40 V C 2.219 178.352 176.094 0.066 0.000 1.149 40 V CA 1.841 64.255 62.300 0.190 0.000 1.160 40 V CB -1.896 30.090 31.823 0.271 0.000 0.758 40 V HN 0.639 nan 8.190 nan 0.000 0.516 41 T N 0.137 114.650 114.554 -0.068 0.000 2.929 41 T HA -0.238 4.112 4.350 -0.000 0.000 0.271 41 T C 1.190 175.766 174.700 -0.207 0.000 1.085 41 T CA 0.826 62.736 62.100 -0.316 0.000 1.125 41 T CB -0.625 68.095 68.868 -0.247 0.000 0.874 41 T HN 0.749 nan 8.240 nan 0.000 0.494 42 R N 0.704 121.154 120.500 -0.083 0.000 3.188 42 R HA -0.103 4.237 4.340 -0.000 0.000 0.247 42 R C -2.276 173.993 176.300 -0.052 0.000 0.918 42 R CA 0.885 56.959 56.100 -0.044 0.000 0.629 42 R CB -2.982 27.302 30.300 -0.026 0.000 1.087 42 R HN 0.501 nan 8.270 nan 0.000 0.462 43 P HA 0.300 nan 4.420 nan 0.000 0.368 43 P C 0.652 177.934 177.300 -0.031 0.000 1.573 43 P CA 0.362 63.434 63.100 -0.046 0.000 1.579 43 P CB 1.396 33.057 31.700 -0.065 0.000 1.741 44 G N 1.164 109.953 108.800 -0.018 0.000 3.050 44 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 44 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 44 G C -0.484 174.416 174.900 0.001 0.000 1.521 44 G CA -0.055 45.042 45.100 -0.005 0.000 1.090 44 G HN 0.158 nan 8.290 nan 0.000 0.556 45 Q N 0.095 119.886 119.800 -0.015 0.000 2.457 45 Q HA -0.189 4.150 4.340 -0.000 0.000 0.283 45 Q C 0.842 176.854 176.000 0.020 0.000 1.234 45 Q CA 1.463 57.243 55.803 -0.039 0.000 0.877 45 Q CB -2.033 26.664 28.738 -0.068 0.000 1.250 45 Q HN 1.796 nan 8.270 nan 0.000 0.481 46 I N -1.652 118.957 120.570 0.065 0.000 8.585 46 I HA -0.401 3.769 4.170 -0.000 0.000 0.126 46 I C 1.449 177.684 176.117 0.196 0.000 1.772 46 I CA 1.181 62.570 61.300 0.148 0.000 2.160 46 I CB -0.574 37.578 38.000 0.254 0.000 3.704 46 I HN 0.595 nan 8.210 nan 0.000 0.205 47 I N 2.594 123.234 120.570 0.115 0.000 7.190 47 I HA -0.161 4.009 4.170 -0.000 0.000 0.127 47 I C 0.653 176.819 176.117 0.081 0.000 1.500 47 I CA 0.673 62.021 61.300 0.079 0.000 2.399 47 I CB -1.156 36.869 38.000 0.042 0.000 2.977 47 I HN 2.573 nan 8.210 nan 0.000 0.271 48 A N 1.144 124.005 122.820 0.068 0.000 3.630 48 A HA -0.005 4.315 4.320 -0.000 0.000 0.242 48 A C 0.025 177.632 177.584 0.039 0.000 1.288 48 A CA 0.407 52.482 52.037 0.064 0.000 0.791 48 A CB -2.673 16.368 19.000 0.069 0.000 0.997 48 A HN 2.013 nan 8.150 nan 0.000 0.505 49 N N 0.025 118.743 118.700 0.030 0.000 2.493 49 N HA 0.687 5.427 4.740 -0.000 0.000 0.275 49 N C 0.905 176.431 175.510 0.025 0.000 1.186 49 N CA 0.584 53.647 53.050 0.022 0.000 0.978 49 N CB 1.356 39.851 38.487 0.014 0.000 1.184 49 N HN 2.103 nan 8.380 nan 0.000 0.487 50 A N 0.112 122.945 122.820 0.021 0.000 2.847 50 A HA -0.300 4.020 4.320 -0.000 0.000 0.263 50 A C 0.380 177.984 177.584 0.033 0.000 1.391 50 A CA 1.404 53.454 52.037 0.023 0.000 0.866 50 A CB -2.524 16.486 19.000 0.018 0.000 1.057 50 A HN 0.930 nan 8.150 nan 0.000 0.673 51 K N -2.887 117.541 120.400 0.047 0.000 3.096 51 K HA -0.248 4.072 4.320 -0.000 0.000 0.266 51 K C 0.781 177.431 176.600 0.084 0.000 1.043 51 K CA 0.890 57.219 56.287 0.070 0.000 0.758 51 K CB -2.101 30.431 32.500 0.053 0.000 1.260 51 K HN 0.686 nan 8.250 nan 0.000 0.481 52 L N -0.696 120.578 121.223 0.087 0.000 2.046 52 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 52 L C 2.171 179.085 176.870 0.073 0.000 1.077 52 L CA 1.789 56.669 54.840 0.066 0.000 0.747 52 L CB -0.434 41.663 42.059 0.063 0.000 0.896 52 L HN 0.391 nan 8.230 nan 0.000 0.432 53 Y N 1.022 121.323 120.300 0.001 0.000 2.425 53 Y HA -0.292 4.258 4.550 -0.000 0.000 0.285 53 Y C 2.599 178.491 175.900 -0.012 0.000 1.170 53 Y CA 1.272 59.370 58.100 -0.002 0.000 1.304 53 Y CB -0.193 38.269 38.460 0.002 0.000 0.972 53 Y HN 0.065 nan 8.280 nan 0.000 0.558 54 R N -1.128 119.413 120.500 0.068 0.000 2.083 54 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 54 R C 1.826 178.069 176.300 -0.095 0.000 1.137 54 R CA 2.106 58.215 56.100 0.015 0.000 0.951 54 R CB -0.544 29.767 30.300 0.018 0.000 0.851 54 R HN 0.445 nan 8.270 nan 0.000 0.434 55 T N -3.247 111.244 114.554 -0.106 0.000 3.043 55 T HA 0.199 4.549 4.350 -0.000 0.000 0.272 55 T C 1.587 176.179 174.700 -0.179 0.000 0.990 55 T CA -0.273 61.743 62.100 -0.140 0.000 0.897 55 T CB 0.492 69.302 68.868 -0.097 0.000 1.111 55 T HN -0.111 nan 8.240 nan 0.000 0.529 56 V N 2.843 122.643 119.914 -0.189 0.000 2.358 56 V HA -0.146 3.973 4.120 -0.000 0.000 0.246 56 V C 3.139 179.089 176.094 -0.240 0.000 1.047 56 V CA 2.241 64.435 62.300 -0.176 0.000 1.035 56 V CB -0.664 31.086 31.823 -0.121 0.000 0.658 56 V HN 0.761 nan 8.190 nan 0.000 0.452 57 S N 1.008 116.480 115.700 -0.379 0.000 2.371 57 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 57 S C 2.119 176.558 174.600 -0.268 0.000 1.029 57 S CA 1.259 59.233 58.200 -0.375 0.000 0.978 57 S CB -0.455 62.361 63.200 -0.639 0.000 0.833 57 S HN 0.530 nan 8.310 nan 0.000 0.466 58 A N 2.952 125.618 122.820 -0.257 0.000 1.902 58 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 58 A C 2.355 179.809 177.584 -0.217 0.000 1.181 58 A CA 1.598 53.521 52.037 -0.190 0.000 0.623 58 A CB -1.063 17.845 19.000 -0.153 0.000 0.818 58 A HN 0.883 nan 8.150 nan 0.000 0.443 59 I N -2.528 117.881 120.570 -0.269 0.000 2.252 59 I HA -0.121 4.048 4.170 -0.000 0.000 0.245 59 I C 1.978 177.787 176.117 -0.513 0.000 1.102 59 I CA 1.446 62.494 61.300 -0.420 0.000 1.385 59 I CB -0.762 36.986 38.000 -0.421 0.000 1.064 59 I HN 0.041 nan 8.210 nan 0.000 0.414 60 V N 2.286 122.009 119.914 -0.318 0.000 2.343 60 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 60 V C 2.653 178.676 176.094 -0.118 0.000 1.051 60 V CA 2.462 64.647 62.300 -0.192 0.000 1.036 60 V CB -1.317 30.440 31.823 -0.110 0.000 0.654 60 V HN 0.618 nan 8.190 nan 0.000 0.451 61 N N 0.838 119.458 118.700 -0.133 0.000 2.120 61 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 61 N C 1.959 177.440 175.510 -0.049 0.000 1.024 61 N CA 2.176 55.179 53.050 -0.079 0.000 0.852 61 N CB -0.049 38.385 38.487 -0.088 0.000 1.003 61 N HN 0.697 nan 8.380 nan 0.000 0.424 62 I N -2.515 117.993 120.570 -0.104 0.000 2.315 62 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 62 I C 1.965 178.149 176.117 0.110 0.000 1.117 62 I CA 1.082 62.356 61.300 -0.043 0.000 1.404 62 I CB -0.916 37.025 38.000 -0.098 0.000 1.071 62 I HN -0.054 nan 8.210 nan 0.000 0.419 63 F N 1.501 121.420 119.950 -0.052 0.000 2.134 63 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 63 F C 2.912 178.694 175.800 -0.030 0.000 1.097 63 F CA 0.755 58.726 58.000 -0.049 0.000 1.264 63 F CB -0.248 38.736 39.000 -0.027 0.000 1.001 63 F HN -0.031 nan 8.300 nan 0.000 0.479 64 R N -0.255 120.363 120.500 0.197 0.000 2.096 64 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 64 R C 2.422 178.780 176.300 0.097 0.000 1.127 64 R CA 1.394 57.597 56.100 0.172 0.000 0.968 64 R CB -0.665 29.716 30.300 0.137 0.000 0.861 64 R HN 0.102 nan 8.270 nan 0.000 0.440 65 S N 0.741 116.473 115.700 0.053 0.000 2.383 65 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 65 S C 0.969 175.540 174.600 -0.049 0.000 1.030 65 S CA 0.574 58.776 58.200 0.004 0.000 1.002 65 S CB -0.124 63.074 63.200 -0.004 0.000 0.829 65 S HN 0.119 nan 8.310 nan 0.000 0.467 66 I N 2.800 123.346 120.570 -0.040 0.000 2.598 66 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 66 I C -2.300 173.670 176.117 -0.246 0.000 1.140 66 I CA -1.615 59.615 61.300 -0.116 0.000 1.420 66 I CB 0.526 38.469 38.000 -0.095 0.000 1.387 66 I HN 0.143 nan 8.210 nan 0.000 0.553 67 P HA 0.053 nan 4.420 nan 0.000 0.269 67 P C 0.290 177.425 177.300 -0.276 0.000 1.263 67 P CA -0.233 62.517 63.100 -0.583 0.000 0.813 67 P CB 0.126 31.699 31.700 -0.212 0.000 0.868 68 F N 2.286 122.280 119.950 0.074 0.000 2.222 68 F HA -0.368 4.159 4.527 -0.000 0.000 0.281 68 F C 1.990 177.759 175.800 -0.051 0.000 1.130 68 F CA 1.503 59.516 58.000 0.022 0.000 1.368 68 F CB -2.022 36.712 39.000 -0.444 0.000 0.890 68 F HN 0.192 nan 8.300 nan 0.000 0.524 69 I N 0.722 121.435 120.570 0.239 0.000 2.179 69 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 69 I C 2.668 178.852 176.117 0.111 0.000 1.088 69 I CA 1.925 63.274 61.300 0.082 0.000 1.357 69 I CB -1.309 36.718 38.000 0.045 0.000 1.051 69 I HN 0.493 nan 8.210 nan 0.000 0.409 70 I N 0.122 120.766 120.570 0.123 0.000 2.361 70 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 70 I C 2.427 178.602 176.117 0.098 0.000 1.133 70 I CA 1.350 62.703 61.300 0.089 0.000 1.413 70 I CB -0.126 37.903 38.000 0.048 0.000 1.073 70 I HN 0.118 nan 8.210 nan 0.000 0.424 71 L N 1.127 122.406 121.223 0.094 0.000 2.017 71 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 71 L C 2.275 179.263 176.870 0.197 0.000 1.073 71 L CA 1.990 56.893 54.840 0.105 0.000 0.745 71 L CB -0.711 41.410 42.059 0.103 0.000 0.894 71 L HN 0.314 nan 8.230 nan 0.000 0.432 72 L N -1.834 119.500 121.223 0.185 0.000 2.083 72 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 72 L C 2.430 179.380 176.870 0.133 0.000 1.083 72 L CA 0.951 55.884 54.840 0.155 0.000 0.752 72 L CB -0.729 41.413 42.059 0.138 0.000 0.899 72 L HN 0.135 nan 8.230 nan 0.000 0.433 73 V N -0.817 119.177 119.914 0.133 0.000 2.295 73 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 73 V C 2.117 178.301 176.094 0.150 0.000 1.049 73 V CA 2.195 64.563 62.300 0.113 0.000 1.024 73 V CB -0.659 31.230 31.823 0.109 0.000 0.648 73 V HN 0.631 nan 8.190 nan 0.000 0.447 74 W N 0.064 121.358 121.300 -0.009 0.000 2.358 74 W HA -0.244 4.416 4.660 -0.000 0.000 0.303 74 W C 2.501 179.001 176.519 -0.033 0.000 1.208 74 W CA 2.203 59.531 57.345 -0.028 0.000 1.274 74 W CB -0.161 29.280 29.460 -0.031 0.000 1.138 74 W HN 0.195 nan 8.180 nan 0.000 0.515 75 M N 0.093 119.833 119.600 0.233 0.000 2.279 75 M HA -0.226 4.254 4.480 -0.000 0.000 0.264 75 M C 1.697 177.997 176.300 -0.001 0.000 1.062 75 M CA 1.398 56.762 55.300 0.106 0.000 1.099 75 M CB -0.415 32.306 32.600 0.201 0.000 1.394 75 M HN 0.002 nan 8.290 nan 0.000 0.426 76 I N 0.850 121.413 120.570 -0.012 0.000 2.151 76 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 76 I C -0.586 175.484 176.117 -0.078 0.000 1.080 76 I CA 1.979 63.262 61.300 -0.028 0.000 1.339 76 I CB -2.658 35.326 38.000 -0.026 0.000 1.039 76 I HN 0.184 nan 8.210 nan 0.000 0.409 77 P HA -0.213 nan 4.420 nan 0.000 0.216 77 P C 1.899 179.116 177.300 -0.138 0.000 1.167 77 P CA 1.743 64.695 63.100 -0.247 0.000 0.914 77 P CB -0.179 31.235 31.700 -0.477 0.000 0.793 78 F N -0.808 119.005 119.950 -0.227 0.000 2.134 78 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 78 F C 2.388 178.125 175.800 -0.106 0.000 1.097 78 F CA 1.443 59.346 58.000 -0.162 0.000 1.264 78 F CB -1.853 37.047 39.000 -0.166 0.000 1.001 78 F HN -0.073 nan 8.300 nan 0.000 0.479 79 T N -0.427 114.192 114.554 0.107 0.000 2.746 79 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 79 T C 2.166 176.881 174.700 0.026 0.000 1.039 79 T CA 1.444 63.569 62.100 0.042 0.000 1.142 79 T CB -0.274 68.607 68.868 0.022 0.000 0.866 79 T HN 0.168 nan 8.240 nan 0.000 0.444 80 R N 1.010 121.518 120.500 0.014 0.000 2.081 80 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 80 R C 2.537 178.844 176.300 0.012 0.000 1.131 80 R CA 1.770 57.871 56.100 0.002 0.000 0.960 80 R CB -0.471 29.819 30.300 -0.016 0.000 0.856 80 R HN 0.455 nan 8.270 nan 0.000 0.436 81 V N -1.145 118.788 119.914 0.031 0.000 2.453 81 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 81 V C 2.235 178.346 176.094 0.029 0.000 1.048 81 V CA 1.189 63.514 62.300 0.040 0.000 1.049 81 V CB -0.567 31.303 31.823 0.080 0.000 0.672 81 V HN 0.147 nan 8.190 nan 0.000 0.457 82 I N 0.231 120.815 120.570 0.024 0.000 2.252 82 I HA 0.079 4.249 4.170 -0.000 0.000 0.245 82 I C 1.199 177.311 176.117 -0.009 0.000 1.102 82 I CA 1.457 62.749 61.300 -0.014 0.000 1.385 82 I CB -0.317 37.651 38.000 -0.054 0.000 1.064 82 I HN 0.368 nan 8.210 nan 0.000 0.414 83 V N -0.629 119.285 119.914 0.001 0.000 3.001 83 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 83 V C 1.275 177.372 176.094 0.006 0.000 1.099 83 V CA -0.145 62.158 62.300 0.005 0.000 0.989 83 V CB 1.777 33.605 31.823 0.009 0.000 1.040 83 V HN 0.288 nan 8.190 nan 0.000 0.434 84 G N 2.435 111.239 108.800 0.007 0.000 2.442 84 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.219 84 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.219 84 G C 0.568 175.470 174.900 0.003 0.000 1.141 84 G CA 1.312 46.415 45.100 0.005 0.000 0.763 84 G HN 0.704 nan 8.290 nan 0.000 0.554 85 T N -0.327 114.229 114.554 0.003 0.000 2.824 85 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 85 T C 1.315 176.015 174.700 -0.001 0.000 0.993 85 T CA 0.125 62.225 62.100 -0.000 0.000 0.967 85 T CB 1.819 70.687 68.868 -0.000 0.000 0.960 85 T HN 0.195 nan 8.240 nan 0.000 0.441 86 S N 2.370 118.067 115.700 -0.004 0.000 2.474 86 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 86 S C 1.665 176.261 174.600 -0.008 0.000 0.997 86 S CA 0.510 58.707 58.200 -0.005 0.000 0.949 86 S CB -0.763 62.431 63.200 -0.010 0.000 0.766 86 S HN 0.819 nan 8.310 nan 0.000 0.517 87 I N -1.104 119.459 120.570 -0.011 0.000 3.956 87 I HA 0.479 4.649 4.170 -0.000 0.000 0.333 87 I C 0.909 177.015 176.117 -0.018 0.000 1.302 87 I CA -0.573 60.716 61.300 -0.019 0.000 1.122 87 I CB -0.501 37.485 38.000 -0.023 0.000 1.013 87 I HN 0.171 nan 8.210 nan 0.000 0.405 88 G N 1.110 109.905 108.800 -0.009 0.000 2.467 88 G HA2 0.270 4.230 3.960 -0.000 0.000 0.257 88 G HA3 0.270 4.230 3.960 -0.000 0.000 0.257 88 G C 0.354 175.251 174.900 -0.005 0.000 1.227 88 G CA -0.507 44.589 45.100 -0.006 0.000 0.835 88 G HN 0.261 nan 8.290 nan 0.000 0.556 89 L N 1.061 122.280 121.223 -0.007 0.000 2.046 89 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 89 L C 2.805 179.679 176.870 0.006 0.000 1.077 89 L CA 1.958 56.794 54.840 -0.006 0.000 0.747 89 L CB -0.558 41.495 42.059 -0.010 0.000 0.896 89 L HN 0.731 nan 8.230 nan 0.000 0.432 90 Q N -0.828 118.978 119.800 0.010 0.000 2.124 90 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 90 Q C 2.243 178.263 176.000 0.033 0.000 0.977 90 Q CA 1.562 57.377 55.803 0.021 0.000 0.850 90 Q CB -0.336 28.415 28.738 0.021 0.000 0.901 90 Q HN 0.691 nan 8.270 nan 0.000 0.429 91 A N 1.020 123.852 122.820 0.021 0.000 1.930 91 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 91 A C 2.268 179.859 177.584 0.012 0.000 1.175 91 A CA 1.348 53.395 52.037 0.017 0.000 0.627 91 A CB -0.637 18.369 19.000 0.009 0.000 0.815 91 A HN 0.375 nan 8.150 nan 0.000 0.443 92 A N 0.660 123.487 122.820 0.011 0.000 2.070 92 A HA -0.044 4.275 4.320 -0.000 0.000 0.220 92 A C 2.051 179.641 177.584 0.011 0.000 1.159 92 A CA 1.267 53.311 52.037 0.011 0.000 0.656 92 A CB -0.923 18.083 19.000 0.011 0.000 0.800 92 A HN 0.954 nan 8.150 nan 0.000 0.453 93 I N -2.781 117.808 120.570 0.031 0.000 2.264 93 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 93 I C 1.943 178.031 176.117 -0.047 0.000 1.111 93 I CA 1.561 62.898 61.300 0.061 0.000 1.382 93 I CB -0.740 37.350 38.000 0.151 0.000 1.060 93 I HN 0.041 nan 8.210 nan 0.000 0.418 94 V N 2.590 122.482 119.914 -0.037 0.000 2.237 94 V HA -0.133 3.986 4.120 -0.000 0.000 0.245 94 V C 0.217 176.211 176.094 -0.167 0.000 1.046 94 V CA 2.740 64.981 62.300 -0.099 0.000 1.007 94 V CB -2.182 29.612 31.823 -0.049 0.000 0.638 94 V HN 0.406 nan 8.190 nan 0.000 0.445 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.958 179.158 177.300 -0.165 0.000 1.148 95 P CA 1.452 64.506 63.100 -0.077 0.000 0.828 95 P CB -0.072 31.630 31.700 0.003 0.000 0.783 96 L N 0.814 121.911 121.223 -0.210 0.000 2.042 96 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 96 L C 2.588 178.993 176.870 -0.775 0.000 1.076 96 L CA 2.810 57.433 54.840 -0.361 0.000 0.749 96 L CB -1.867 40.064 42.059 -0.213 0.000 0.893 96 L HN 0.089 nan 8.230 nan 0.000 0.432 97 T N -4.167 109.743 114.554 -1.074 0.000 2.720 97 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 97 T C 1.858 176.126 174.700 -0.720 0.000 1.037 97 T CA 1.668 62.740 62.100 -1.713 0.000 1.144 97 T CB -1.103 67.228 68.868 -0.896 0.000 0.864 97 T HN 0.150 nan 8.240 nan 0.000 0.444 98 V N 1.865 121.518 119.914 -0.435 0.000 2.358 98 V HA 0.057 4.176 4.120 -0.000 0.000 0.246 98 V C 3.122 179.076 176.094 -0.235 0.000 1.047 98 V CA 1.743 63.891 62.300 -0.254 0.000 1.035 98 V CB -1.427 30.277 31.823 -0.200 0.000 0.658 98 V HN 0.701 nan 8.190 nan 0.000 0.452 99 G N -0.333 108.282 108.800 -0.309 0.000 2.440 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 99 G C 1.765 176.517 174.900 -0.247 0.000 1.154 99 G CA 1.057 45.978 45.100 -0.297 0.000 0.767 99 G HN 0.599 nan 8.290 nan 0.000 0.552 100 A N 1.215 123.859 122.820 -0.295 0.000 1.902 100 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 100 A C 2.837 180.451 177.584 0.050 0.000 1.181 100 A CA 2.214 54.187 52.037 -0.107 0.000 0.623 100 A CB -0.846 18.181 19.000 0.046 0.000 0.818 100 A HN 0.819 nan 8.150 nan 0.000 0.443 101 A N 0.640 123.472 122.820 0.021 0.000 1.859 101 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 101 A C 0.583 178.228 177.584 0.102 0.000 1.198 101 A CA 2.073 54.147 52.037 0.062 0.000 0.629 101 A CB -1.772 17.258 19.000 0.050 0.000 0.830 101 A HN 0.523 nan 8.150 nan 0.000 0.446 102 P HA -0.176 nan 4.420 nan 0.000 0.217 102 P C 1.628 179.004 177.300 0.127 0.000 1.150 102 P CA 1.287 64.473 63.100 0.144 0.000 0.832 102 P CB -0.248 31.584 31.700 0.220 0.000 0.787 103 F N 2.163 122.119 119.950 0.011 0.000 2.095 103 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 103 F C 2.344 178.145 175.800 0.001 0.000 1.104 103 F CA 1.656 59.660 58.000 0.006 0.000 1.232 103 F CB -0.735 38.266 39.000 0.001 0.000 0.987 103 F HN -0.235 nan 8.300 nan 0.000 0.475 104 I N -1.275 119.410 120.570 0.192 0.000 2.439 104 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 104 I C 2.359 178.474 176.117 -0.004 0.000 1.139 104 I CA 1.324 62.656 61.300 0.054 0.000 1.438 104 I CB -1.335 36.632 38.000 -0.055 0.000 1.085 104 I HN 0.091 nan 8.210 nan 0.000 0.427 105 A N 1.836 124.660 122.820 0.007 0.000 1.902 105 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 105 A C 2.615 180.203 177.584 0.006 0.000 1.181 105 A CA 1.933 53.978 52.037 0.014 0.000 0.623 105 A CB -0.787 18.224 19.000 0.019 0.000 0.818 105 A HN 0.546 nan 8.150 nan 0.000 0.443 106 R N -1.208 119.273 120.500 -0.032 0.000 2.148 106 R HA -0.091 4.248 4.340 -0.000 0.000 0.227 106 R C 1.889 178.166 176.300 -0.038 0.000 1.103 106 R CA 1.396 57.468 56.100 -0.047 0.000 0.983 106 R CB -0.241 30.002 30.300 -0.095 0.000 0.874 106 R HN 0.392 nan 8.270 nan 0.000 0.451 107 M N 0.107 119.682 119.600 -0.043 0.000 2.108 107 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 107 M C 2.241 178.571 176.300 0.049 0.000 1.066 107 M CA 1.205 56.501 55.300 -0.006 0.000 1.107 107 M CB -0.651 31.973 32.600 0.040 0.000 1.356 107 M HN 0.064 nan 8.290 nan 0.000 0.406 108 V N 0.283 120.242 119.914 0.076 0.000 2.295 108 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 108 V C 2.399 178.526 176.094 0.055 0.000 1.049 108 V CA 2.189 64.547 62.300 0.097 0.000 1.024 108 V CB -0.817 31.075 31.823 0.116 0.000 0.648 108 V HN 0.517 nan 8.190 nan 0.000 0.447 109 E N 0.285 120.510 120.200 0.041 0.000 2.058 109 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 109 E C 2.089 178.696 176.600 0.013 0.000 0.997 109 E CA 1.685 58.104 56.400 0.031 0.000 0.801 109 E CB -0.105 29.622 29.700 0.045 0.000 0.746 109 E HN 0.589 nan 8.360 nan 0.000 0.450 110 N N 0.443 119.147 118.700 0.007 0.000 2.142 110 N HA -0.122 4.617 4.740 -0.000 0.000 0.186 110 N C 1.664 177.173 175.510 -0.001 0.000 1.023 110 N CA 1.262 54.311 53.050 -0.002 0.000 0.852 110 N CB -0.484 37.996 38.487 -0.012 0.000 0.998 110 N HN 0.255 nan 8.380 nan 0.000 0.424 111 A N 1.353 124.179 122.820 0.009 0.000 1.902 111 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 111 A C 2.365 179.947 177.584 -0.003 0.000 1.181 111 A CA 0.960 53.003 52.037 0.009 0.000 0.623 111 A CB -0.721 18.294 19.000 0.026 0.000 0.818 111 A HN 0.214 nan 8.150 nan 0.000 0.443 112 L N -0.825 120.394 121.223 -0.006 0.000 2.056 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 112 L C 2.483 179.332 176.870 -0.035 0.000 1.078 112 L CA 0.949 55.773 54.840 -0.026 0.000 0.749 112 L CB -0.507 41.530 42.059 -0.037 0.000 0.901 112 L HN 0.358 nan 8.230 nan 0.000 0.433 113 L N -0.597 120.609 121.223 -0.028 0.000 2.156 113 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 113 L C 2.465 179.321 176.870 -0.024 0.000 1.095 113 L CA 0.944 55.766 54.840 -0.030 0.000 0.770 113 L CB -0.426 41.618 42.059 -0.025 0.000 0.914 113 L HN 0.297 nan 8.230 nan 0.000 0.439 114 E N 0.146 120.335 120.200 -0.018 0.000 2.110 114 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 114 E C 0.744 177.333 176.600 -0.018 0.000 0.988 114 E CA 0.517 56.908 56.400 -0.015 0.000 0.804 114 E CB 0.022 29.716 29.700 -0.010 0.000 0.745 114 E HN 0.210 nan 8.360 nan 0.000 0.458 115 I N 1.570 122.127 120.570 -0.021 0.000 2.813 115 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 115 I C -2.151 173.951 176.117 -0.026 0.000 1.196 115 I CA -1.891 59.395 61.300 -0.023 0.000 1.421 115 I CB 0.431 38.415 38.000 -0.027 0.000 1.365 115 I HN -0.188 nan 8.210 nan 0.000 0.591 116 P HA -0.003 nan 4.420 nan 0.000 0.248 116 P C 0.012 177.297 177.300 -0.025 0.000 1.254 116 P CA 0.279 63.366 63.100 -0.022 0.000 1.252 116 P CB -0.785 30.904 31.700 -0.019 0.000 1.465 117 T N 0.212 114.749 114.554 -0.027 0.000 2.888 117 T HA -0.302 4.048 4.350 -0.000 0.000 0.448 117 T C 1.800 176.482 174.700 -0.029 0.000 0.944 117 T CA 0.825 62.907 62.100 -0.030 0.000 1.145 117 T CB -1.068 67.784 68.868 -0.027 0.000 1.040 117 T HN 0.393 nan 8.240 nan 0.000 0.526 118 G N 0.104 108.887 108.800 -0.028 0.000 2.516 118 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.221 118 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.221 118 G C 1.619 176.507 174.900 -0.020 0.000 1.107 118 G CA 1.106 46.191 45.100 -0.026 0.000 0.747 118 G HN 0.727 nan 8.290 nan 0.000 0.567 119 L N 0.198 121.409 121.223 -0.019 0.000 2.046 119 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 119 L C 2.738 179.599 176.870 -0.015 0.000 1.077 119 L CA 0.546 55.377 54.840 -0.016 0.000 0.747 119 L CB -0.363 41.688 42.059 -0.015 0.000 0.896 119 L HN 0.126 nan 8.230 nan 0.000 0.432 120 I N -0.005 120.555 120.570 -0.018 0.000 2.286 120 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 120 I C 2.442 178.550 176.117 -0.015 0.000 1.115 120 I CA 1.482 62.772 61.300 -0.017 0.000 1.392 120 I CB -1.082 36.906 38.000 -0.020 0.000 1.065 120 I HN 0.361 nan 8.210 nan 0.000 0.418 121 E N 1.076 121.265 120.200 -0.019 0.000 2.118 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 121 E C 2.208 178.802 176.600 -0.011 0.000 0.992 121 E CA 1.341 57.731 56.400 -0.017 0.000 0.804 121 E CB -0.176 29.511 29.700 -0.022 0.000 0.741 121 E HN 0.478 nan 8.360 nan 0.000 0.458 122 A N 1.408 124.221 122.820 -0.011 0.000 2.178 122 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 122 A C 2.192 179.772 177.584 -0.007 0.000 1.157 122 A CA 1.457 53.489 52.037 -0.008 0.000 0.689 122 A CB -0.609 18.385 19.000 -0.009 0.000 0.787 122 A HN 0.309 nan 8.150 nan 0.000 0.465 123 S N -0.330 115.366 115.700 -0.007 0.000 2.481 123 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 123 S C 1.870 176.468 174.600 -0.003 0.000 0.996 123 S CA 0.921 59.118 58.200 -0.005 0.000 0.942 123 S CB -0.429 62.767 63.200 -0.006 0.000 0.768 123 S HN 0.680 nan 8.310 nan 0.000 0.520 124 R N 1.367 121.866 120.500 -0.002 0.000 2.096 124 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 124 R C 2.398 178.699 176.300 0.001 0.000 1.127 124 R CA 1.362 57.462 56.100 0.001 0.000 0.968 124 R CB -0.835 29.467 30.300 0.003 0.000 0.861 124 R HN 0.518 nan 8.270 nan 0.000 0.440 125 A N 0.892 123.711 122.820 -0.001 0.000 1.902 125 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 125 A C 2.131 179.714 177.584 -0.001 0.000 1.181 125 A CA 1.513 53.549 52.037 -0.001 0.000 0.623 125 A CB -0.397 18.602 19.000 -0.003 0.000 0.818 125 A HN 0.342 nan 8.150 nan 0.000 0.443 126 M N -0.215 119.383 119.600 -0.002 0.000 2.334 126 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 126 M C 1.621 177.920 176.300 -0.001 0.000 1.085 126 M CA 1.262 56.560 55.300 -0.002 0.000 1.093 126 M CB -1.023 31.576 32.600 -0.003 0.000 1.237 126 M HN 0.425 nan 8.290 nan 0.000 0.457 127 G N -1.361 107.438 108.800 -0.001 0.000 2.588 127 G HA2 0.410 4.370 3.960 -0.000 0.000 0.281 127 G HA3 0.410 4.370 3.960 -0.000 0.000 0.281 127 G C 0.749 175.650 174.900 0.001 0.000 1.236 127 G CA 0.083 45.183 45.100 0.000 0.000 0.969 127 G HN 0.524 nan 8.290 nan 0.000 0.504 128 A N -0.476 122.345 122.820 0.002 0.000 1.883 128 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 128 A C 1.744 179.330 177.584 0.005 0.000 1.186 128 A CA 2.391 54.430 52.037 0.003 0.000 0.624 128 A CB -1.369 17.633 19.000 0.003 0.000 0.822 128 A HN 1.811 nan 8.150 nan 0.000 0.444 129 T N -0.772 113.786 114.554 0.005 0.000 3.473 129 T HA -0.135 4.215 4.350 -0.000 0.000 0.403 129 T C -1.400 173.307 174.700 0.012 0.000 0.768 129 T CA 0.670 62.775 62.100 0.008 0.000 2.009 129 T CB -1.820 67.052 68.868 0.007 0.000 1.715 129 T HN 0.640 nan 8.240 nan 0.000 0.666 130 P HA 0.096 nan 4.420 nan 0.000 0.341 130 P C 1.802 179.114 177.300 0.021 0.000 1.407 130 P CA 0.108 63.216 63.100 0.014 0.000 0.837 130 P CB 0.253 31.959 31.700 0.010 0.000 2.024 131 M N -1.485 118.128 119.600 0.022 0.000 2.067 131 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 131 M C 2.114 178.435 176.300 0.036 0.000 1.069 131 M CA 2.011 57.331 55.300 0.032 0.000 1.117 131 M CB -1.511 31.101 32.600 0.021 0.000 1.334 131 M HN 0.004 nan 8.290 nan 0.000 0.407 132 Q N 0.883 120.697 119.800 0.023 0.000 2.079 132 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 132 Q C 2.417 178.431 176.000 0.024 0.000 0.974 132 Q CA 1.288 57.105 55.803 0.023 0.000 0.840 132 Q CB -0.413 28.333 28.738 0.013 0.000 0.898 132 Q HN 0.605 nan 8.270 nan 0.000 0.430 133 I N 0.178 120.759 120.570 0.019 0.000 2.226 133 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 133 I C 2.434 178.562 176.117 0.018 0.000 1.100 133 I CA 0.821 62.130 61.300 0.015 0.000 1.374 133 I CB -1.370 36.637 38.000 0.011 0.000 1.057 133 I HN 0.015 nan 8.210 nan 0.000 0.413 134 V N 1.366 121.294 119.914 0.023 0.000 2.626 134 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 134 V C 2.760 178.872 176.094 0.030 0.000 1.067 134 V CA 1.349 63.663 62.300 0.023 0.000 1.081 134 V CB -0.368 31.470 31.823 0.025 0.000 0.686 134 V HN 0.311 nan 8.190 nan 0.000 0.468 135 R N 0.286 120.815 120.500 0.047 0.000 2.096 135 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 135 R C 2.227 178.550 176.300 0.038 0.000 1.127 135 R CA 1.194 57.333 56.100 0.065 0.000 0.968 135 R CB -0.602 29.742 30.300 0.075 0.000 0.861 135 R HN 0.443 nan 8.270 nan 0.000 0.440 136 K N 0.734 121.150 120.400 0.026 0.000 2.148 136 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 136 K C 2.138 178.743 176.600 0.007 0.000 1.050 136 K CA 1.150 57.446 56.287 0.015 0.000 0.942 136 K CB -0.619 31.888 32.500 0.012 0.000 0.724 136 K HN 0.247 nan 8.250 nan 0.000 0.446 137 V N -0.752 119.166 119.914 0.007 0.000 2.427 137 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 137 V C 2.129 178.220 176.094 -0.005 0.000 1.051 137 V CA 1.126 63.426 62.300 -0.000 0.000 1.048 137 V CB -0.639 31.183 31.823 -0.001 0.000 0.666 137 V HN 0.101 nan 8.190 nan 0.000 0.456 138 L N -0.454 120.767 121.223 -0.003 0.000 2.017 138 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 138 L C 2.860 179.723 176.870 -0.010 0.000 1.073 138 L CA 1.872 56.705 54.840 -0.012 0.000 0.745 138 L CB -0.666 41.385 42.059 -0.013 0.000 0.894 138 L HN 0.315 nan 8.230 nan 0.000 0.432 139 L N -0.435 120.787 121.223 -0.002 0.000 1.990 139 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 139 L C 0.160 177.020 176.870 -0.017 0.000 1.072 139 L CA 2.032 56.867 54.840 -0.007 0.000 0.755 139 L CB -2.094 39.963 42.059 -0.003 0.000 0.889 139 L HN 0.207 nan 8.230 nan 0.000 0.432 140 P HA -0.189 nan 4.420 nan 0.000 0.215 140 P C 1.494 178.782 177.300 -0.021 0.000 1.163 140 P CA 1.355 64.444 63.100 -0.018 0.000 0.894 140 P CB 0.003 31.695 31.700 -0.014 0.000 0.791 141 E N -0.852 119.336 120.200 -0.020 0.000 2.106 141 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 141 E C 2.077 178.663 176.600 -0.024 0.000 0.984 141 E CA 1.373 57.761 56.400 -0.022 0.000 0.806 141 E CB -0.915 28.772 29.700 -0.021 0.000 0.750 141 E HN 0.145 nan 8.360 nan 0.000 0.458 142 A N 1.419 124.225 122.820 -0.024 0.000 1.908 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 142 A C 2.402 179.967 177.584 -0.032 0.000 1.181 142 A CA 1.073 53.096 52.037 -0.024 0.000 0.627 142 A CB -0.769 18.219 19.000 -0.019 0.000 0.818 142 A HN 0.177 nan 8.150 nan 0.000 0.445 143 L N -0.022 121.176 121.223 -0.042 0.000 1.990 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 143 L C -0.220 176.619 176.870 -0.051 0.000 1.072 143 L CA 2.024 56.828 54.840 -0.059 0.000 0.755 143 L CB -1.463 40.559 42.059 -0.062 0.000 0.889 143 L HN 0.318 nan 8.230 nan 0.000 0.432 144 P HA -0.161 nan 4.420 nan 0.000 0.218 144 P C 1.507 178.793 177.300 -0.023 0.000 1.148 144 P CA 2.018 65.100 63.100 -0.030 0.000 0.822 144 P CB -0.161 31.524 31.700 -0.026 0.000 0.784 145 G N 0.503 109.291 108.800 -0.020 0.000 2.414 145 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 145 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 145 G C 1.725 176.624 174.900 -0.002 0.000 1.188 145 G CA 0.413 45.508 45.100 -0.008 0.000 0.783 145 G HN 0.204 nan 8.290 nan 0.000 0.537 146 L N 0.181 121.391 121.223 -0.022 0.000 2.017 146 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 146 L C 3.004 179.843 176.870 -0.052 0.000 1.073 146 L CA 0.661 55.480 54.840 -0.035 0.000 0.745 146 L CB -0.532 41.456 42.059 -0.117 0.000 0.894 146 L HN 0.091 nan 8.230 nan 0.000 0.432 147 V N 0.099 119.965 119.914 -0.079 0.000 2.358 147 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 147 V C 2.290 178.385 176.094 0.000 0.000 1.047 147 V CA 1.889 64.150 62.300 -0.064 0.000 1.035 147 V CB -0.689 31.090 31.823 -0.074 0.000 0.658 147 V HN 0.514 nan 8.190 nan 0.000 0.452 148 N N 0.986 119.689 118.700 0.005 0.000 2.120 148 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 148 N C 1.759 177.302 175.510 0.056 0.000 1.024 148 N CA 1.928 54.992 53.050 0.024 0.000 0.852 148 N CB -0.315 38.180 38.487 0.013 0.000 1.003 148 N HN 0.412 nan 8.380 nan 0.000 0.424 149 A N 0.405 123.264 122.820 0.065 0.000 1.877 149 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 149 A C 2.398 180.087 177.584 0.175 0.000 1.186 149 A CA 2.104 54.206 52.037 0.109 0.000 0.620 149 A CB -1.277 17.791 19.000 0.113 0.000 0.822 149 A HN 0.444 nan 8.150 nan 0.000 0.443 150 A N -1.042 121.900 122.820 0.203 0.000 1.933 150 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 150 A C 2.280 179.982 177.584 0.197 0.000 1.175 150 A CA 2.291 54.518 52.037 0.317 0.000 0.628 150 A CB -1.289 17.839 19.000 0.213 0.000 0.814 150 A HN 0.443 nan 8.150 nan 0.000 0.444 151 T N 0.920 115.550 114.554 0.127 0.000 2.720 151 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 151 T C 1.789 176.564 174.700 0.125 0.000 1.037 151 T CA 1.735 63.900 62.100 0.108 0.000 1.144 151 T CB -0.610 68.309 68.868 0.084 0.000 0.864 151 T HN 0.749 nan 8.240 nan 0.000 0.444 152 I N 1.098 121.750 120.570 0.137 0.000 2.761 152 I HA -0.026 4.143 4.170 -0.000 0.000 0.261 152 I C 2.536 178.766 176.117 0.189 0.000 1.198 152 I CA 1.273 62.666 61.300 0.155 0.000 1.482 152 I CB -1.009 37.082 38.000 0.151 0.000 1.100 152 I HN 0.202 nan 8.210 nan 0.000 0.445 153 T N 0.309 114.982 114.554 0.197 0.000 2.821 153 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 153 T C 1.894 176.673 174.700 0.131 0.000 1.046 153 T CA 1.125 63.349 62.100 0.206 0.000 1.139 153 T CB -0.742 68.237 68.868 0.185 0.000 0.871 153 T HN 0.445 nan 8.240 nan 0.000 0.454 154 L N 1.248 122.539 121.223 0.113 0.000 2.056 154 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 154 L C 2.837 179.755 176.870 0.079 0.000 1.078 154 L CA 1.533 56.419 54.840 0.076 0.000 0.749 154 L CB -0.746 41.349 42.059 0.060 0.000 0.901 154 L HN 0.412 nan 8.230 nan 0.000 0.433 155 I N -2.097 118.531 120.570 0.097 0.000 2.315 155 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 155 I C 2.695 178.864 176.117 0.088 0.000 1.117 155 I CA 1.738 63.094 61.300 0.093 0.000 1.404 155 I CB -1.072 36.996 38.000 0.113 0.000 1.071 155 I HN 0.259 nan 8.210 nan 0.000 0.419 156 T N 0.322 114.931 114.554 0.093 0.000 2.777 156 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 156 T C 1.933 176.675 174.700 0.070 0.000 1.040 156 T CA 1.353 63.495 62.100 0.069 0.000 1.141 156 T CB -0.723 68.157 68.868 0.020 0.000 0.868 156 T HN 0.375 nan 8.240 nan 0.000 0.444 157 L N 1.322 122.577 121.223 0.054 0.000 2.046 157 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 157 L C 2.626 179.576 176.870 0.132 0.000 1.077 157 L CA 1.315 56.199 54.840 0.074 0.000 0.747 157 L CB -0.818 41.278 42.059 0.060 0.000 0.896 157 L HN 0.192 nan 8.230 nan 0.000 0.432 158 V N 0.057 120.026 119.914 0.093 0.000 2.343 158 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 158 V C 2.610 178.749 176.094 0.074 0.000 1.051 158 V CA 1.841 64.185 62.300 0.074 0.000 1.036 158 V CB -1.555 30.296 31.823 0.046 0.000 0.654 158 V HN 0.641 nan 8.190 nan 0.000 0.451 159 G N -1.791 107.051 108.800 0.070 0.000 2.422 159 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 159 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 159 G C 1.547 176.466 174.900 0.032 0.000 1.146 159 G CA 1.062 46.182 45.100 0.032 0.000 0.769 159 G HN 0.544 nan 8.290 nan 0.000 0.547 160 Y N 1.547 121.836 120.300 -0.017 0.000 2.181 160 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 160 Y C 3.150 179.044 175.900 -0.010 0.000 1.146 160 Y CA 1.643 59.741 58.100 -0.003 0.000 1.164 160 Y CB -0.342 38.129 38.460 0.018 0.000 0.982 160 Y HN 0.263 nan 8.280 nan 0.000 0.515 161 S N -0.185 115.644 115.700 0.214 0.000 2.383 161 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 161 S C 2.299 176.906 174.600 0.012 0.000 1.030 161 S CA 1.237 59.509 58.200 0.120 0.000 1.002 161 S CB -0.787 62.463 63.200 0.084 0.000 0.829 161 S HN 0.600 nan 8.310 nan 0.000 0.467 162 A N 2.036 124.847 122.820 -0.015 0.000 1.917 162 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 162 A C 2.274 179.807 177.584 -0.085 0.000 1.182 162 A CA 1.920 53.931 52.037 -0.043 0.000 0.633 162 A CB -0.660 18.314 19.000 -0.042 0.000 0.819 162 A HN 0.569 nan 8.150 nan 0.000 0.448 163 M N -0.654 118.858 119.600 -0.146 0.000 2.159 163 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 163 M C 2.312 178.517 176.300 -0.158 0.000 1.063 163 M CA 1.423 56.607 55.300 -0.193 0.000 1.110 163 M CB -1.935 30.464 32.600 -0.334 0.000 1.374 163 M HN 0.489 nan 8.290 nan 0.000 0.411 164 G N -0.095 108.643 108.800 -0.103 0.000 2.442 164 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.219 164 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.219 164 G C 1.590 176.407 174.900 -0.139 0.000 1.141 164 G CA 1.077 46.132 45.100 -0.076 0.000 0.763 164 G HN 0.549 nan 8.290 nan 0.000 0.554 165 G N 1.099 109.818 108.800 -0.135 0.000 2.442 165 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 165 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 165 G C 1.953 176.621 174.900 -0.387 0.000 1.141 165 G CA 1.357 46.349 45.100 -0.179 0.000 0.763 165 G HN 0.672 nan 8.290 nan 0.000 0.554 166 A N -1.069 121.527 122.820 -0.374 0.000 2.225 166 A HA 0.450 4.770 4.320 -0.000 0.000 0.215 166 A C 1.421 178.519 177.584 -0.810 0.000 1.164 166 A CA 1.729 53.390 52.037 -0.626 0.000 0.710 166 A CB -0.126 18.803 19.000 -0.119 0.000 0.780 166 A HN 0.837 nan 8.150 nan 0.000 0.473 167 V N -3.771 115.847 119.914 -0.494 0.000 6.516 167 V HA 0.395 4.515 4.120 -0.000 0.000 0.170 167 V C 1.867 177.833 176.094 -0.213 0.000 1.284 167 V CA 0.829 62.924 62.300 -0.341 0.000 0.994 167 V CB -0.093 31.617 31.823 -0.189 0.000 2.040 167 V HN 0.422 nan 8.190 nan 0.000 0.413 168 G N 1.128 109.858 108.800 -0.117 0.000 2.785 168 G HA2 0.007 3.967 3.960 -0.000 0.000 0.225 168 G HA3 0.007 3.967 3.960 -0.000 0.000 0.225 168 G C 0.548 175.407 174.900 -0.069 0.000 1.093 168 G CA 2.079 47.139 45.100 -0.067 0.000 0.740 168 G HN 1.658 nan 8.290 nan 0.000 0.629 169 A N -2.115 120.653 122.820 -0.087 0.000 2.524 169 A HA 0.823 5.143 4.320 -0.000 0.000 0.289 169 A C 0.467 177.993 177.584 -0.097 0.000 1.248 169 A CA 0.152 52.148 52.037 -0.069 0.000 0.712 169 A CB 0.460 19.439 19.000 -0.035 0.000 1.312 169 A HN 0.937 nan 8.150 nan 0.000 0.441 170 G N -1.810 106.952 108.800 -0.064 0.000 2.525 170 G HA2 0.693 4.653 3.960 -0.000 0.000 0.287 170 G HA3 0.693 4.653 3.960 -0.000 0.000 0.287 170 G C 0.343 175.214 174.900 -0.048 0.000 1.350 170 G CA -0.002 45.063 45.100 -0.058 0.000 1.039 170 G HN 2.200 nan 8.290 nan 0.000 0.513 171 G N -2.403 106.379 108.800 -0.030 0.000 2.369 171 G HA2 0.195 4.155 3.960 -0.000 0.000 0.293 171 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 171 G C 0.308 175.201 174.900 -0.011 0.000 1.301 171 G CA -0.084 45.003 45.100 -0.021 0.000 0.913 171 G HN 1.042 nan 8.290 nan 0.000 0.540 172 L N 0.708 121.927 121.223 -0.006 0.000 2.362 172 L HA 0.226 4.565 4.340 -0.000 0.000 0.219 172 L C 2.573 179.447 176.870 0.006 0.000 1.134 172 L CA 2.385 57.225 54.840 -0.000 0.000 0.807 172 L CB -0.343 41.715 42.059 -0.000 0.000 0.927 172 L HN 0.835 nan 8.230 nan 0.000 0.447 173 G N -1.005 107.793 108.800 -0.004 0.000 2.402 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 173 G C 1.401 176.310 174.900 0.015 0.000 1.162 173 G CA 0.710 45.811 45.100 0.001 0.000 0.777 173 G HN 0.390 nan 8.290 nan 0.000 0.539 174 Q N 0.939 120.721 119.800 -0.029 0.000 2.061 174 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 174 Q C 2.393 178.441 176.000 0.081 0.000 0.984 174 Q CA 2.035 57.815 55.803 -0.037 0.000 0.846 174 Q CB -0.515 28.193 28.738 -0.049 0.000 0.902 174 Q HN 0.648 nan 8.270 nan 0.000 0.421 175 I N -1.838 118.767 120.570 0.057 0.000 2.252 175 I HA 0.099 4.268 4.170 -0.000 0.000 0.245 175 I C 2.034 178.245 176.117 0.157 0.000 1.102 175 I CA 1.906 63.247 61.300 0.068 0.000 1.385 175 I CB -0.904 37.063 38.000 -0.054 0.000 1.064 175 I HN 0.148 nan 8.210 nan 0.000 0.414 176 G N -0.105 108.770 108.800 0.125 0.000 2.440 176 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 176 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 176 G C 1.614 176.646 174.900 0.220 0.000 1.154 176 G CA 1.199 46.387 45.100 0.146 0.000 0.767 176 G HN 0.597 nan 8.290 nan 0.000 0.552 177 Y N 0.707 121.044 120.300 0.062 0.000 2.092 177 Y HA -0.102 4.448 4.550 -0.000 0.000 0.282 177 Y C 3.010 178.958 175.900 0.081 0.000 1.126 177 Y CA 2.344 60.479 58.100 0.058 0.000 1.111 177 Y CB -0.447 37.964 38.460 -0.081 0.000 0.987 177 Y HN 0.286 nan 8.280 nan 0.000 0.489 178 Q N -1.057 119.006 119.800 0.439 0.000 2.030 178 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 178 Q C 2.007 178.103 176.000 0.160 0.000 0.986 178 Q CA 2.205 58.190 55.803 0.303 0.000 0.843 178 Q CB -0.473 28.480 28.738 0.358 0.000 0.904 178 Q HN 0.630 nan 8.270 nan 0.000 0.420 179 Y N -0.946 119.380 120.300 0.043 0.000 2.314 179 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 179 Y C 2.199 178.080 175.900 -0.031 0.000 1.129 179 Y CA 1.252 59.359 58.100 0.011 0.000 1.201 179 Y CB -0.411 38.074 38.460 0.040 0.000 0.999 179 Y HN 0.277 nan 8.280 nan 0.000 0.541 180 G N -2.499 106.362 108.800 0.102 0.000 2.641 180 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.207 180 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.207 180 G C 1.479 176.249 174.900 -0.216 0.000 1.137 180 G CA 0.144 45.253 45.100 0.014 0.000 0.824 180 G HN 0.387 nan 8.290 nan 0.000 0.547 181 Y N 1.722 121.816 120.300 -0.344 0.000 2.128 181 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 181 Y C 2.306 177.763 175.900 -0.738 0.000 1.154 181 Y CA 2.187 59.973 58.100 -0.524 0.000 1.149 181 Y CB 0.076 38.005 38.460 -0.885 0.000 0.976 181 Y HN 0.238 nan 8.280 nan 0.000 0.505 182 I N -2.671 117.621 120.570 -0.464 0.000 3.194 182 I HA 0.244 4.413 4.170 -0.000 0.000 0.271 182 I C 2.510 178.240 176.117 -0.645 0.000 1.150 182 I CA 0.734 61.712 61.300 -0.536 0.000 1.440 182 I CB -1.087 36.789 38.000 -0.208 0.000 1.276 182 I HN 0.072 nan 8.210 nan 0.000 0.457 183 G N 0.536 109.067 108.800 -0.450 0.000 2.418 183 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 183 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 183 G C 0.538 175.354 174.900 -0.139 0.000 1.158 183 G CA 0.694 45.611 45.100 -0.304 0.000 0.771 183 G HN 0.479 nan 8.290 nan 0.000 0.545 184 Y N 0.116 120.398 120.300 -0.030 0.000 3.178 184 Y HA -0.152 4.398 4.550 -0.000 0.000 0.200 184 Y C 0.119 176.023 175.900 0.007 0.000 1.427 184 Y CA -0.162 57.930 58.100 -0.015 0.000 1.250 184 Y CB -2.698 35.740 38.460 -0.038 0.000 1.421 184 Y HN 0.193 nan 8.280 nan 0.000 0.506 185 N N 0.780 119.572 118.700 0.153 0.000 2.401 185 N HA 0.453 5.193 4.740 -0.000 0.000 0.255 185 N C 1.175 176.757 175.510 0.121 0.000 1.110 185 N CA 0.597 53.729 53.050 0.137 0.000 0.949 185 N CB 1.595 40.192 38.487 0.184 0.000 1.110 185 N HN 0.506 nan 8.380 nan 0.000 0.490 186 A N 2.998 125.873 122.820 0.092 0.000 1.933 186 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 186 A C 2.252 179.871 177.584 0.057 0.000 1.175 186 A CA 2.330 54.406 52.037 0.065 0.000 0.628 186 A CB -1.195 17.831 19.000 0.043 0.000 0.814 186 A HN 0.744 nan 8.150 nan 0.000 0.444 187 T N -0.460 114.131 114.554 0.063 0.000 2.652 187 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 187 T C 2.027 176.753 174.700 0.043 0.000 1.039 187 T CA 3.345 65.474 62.100 0.048 0.000 1.153 187 T CB -1.004 67.898 68.868 0.057 0.000 0.863 187 T HN 0.845 nan 8.240 nan 0.000 0.428 188 V N -1.315 118.642 119.914 0.072 0.000 2.426 188 V HA 0.119 4.239 4.120 -0.000 0.000 0.242 188 V C 2.641 178.764 176.094 0.048 0.000 1.036 188 V CA 1.560 63.890 62.300 0.049 0.000 1.044 188 V CB -0.734 31.128 31.823 0.065 0.000 0.688 188 V HN 0.567 nan 8.190 nan 0.000 0.462 189 M N 1.246 120.896 119.600 0.082 0.000 2.117 189 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 189 M C 2.359 178.687 176.300 0.045 0.000 1.065 189 M CA 2.448 57.793 55.300 0.074 0.000 1.114 189 M CB -0.602 32.060 32.600 0.103 0.000 1.361 189 M HN 0.632 nan 8.290 nan 0.000 0.408 190 N N -0.203 118.522 118.700 0.040 0.000 2.104 190 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 190 N C 1.514 177.027 175.510 0.005 0.000 1.024 190 N CA 2.330 55.392 53.050 0.021 0.000 0.853 190 N CB -0.248 38.250 38.487 0.019 0.000 1.008 190 N HN 0.593 nan 8.380 nan 0.000 0.424 191 T N -1.761 112.794 114.554 0.002 0.000 2.995 191 T HA 0.017 4.367 4.350 -0.000 0.000 0.269 191 T C 2.153 176.841 174.700 -0.019 0.000 1.091 191 T CA 0.774 62.865 62.100 -0.015 0.000 1.128 191 T CB -0.457 68.397 68.868 -0.024 0.000 0.891 191 T HN -0.045 nan 8.240 nan 0.000 0.492 192 V N 1.660 121.571 119.914 -0.005 0.000 2.343 192 V HA -0.064 4.056 4.120 -0.000 0.000 0.247 192 V C 2.715 178.799 176.094 -0.017 0.000 1.051 192 V CA 1.445 63.741 62.300 -0.006 0.000 1.036 192 V CB -0.696 31.137 31.823 0.016 0.000 0.654 192 V HN 0.487 nan 8.190 nan 0.000 0.451 193 L N -0.614 120.600 121.223 -0.015 0.000 2.056 193 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 193 L C 2.457 179.292 176.870 -0.058 0.000 1.078 193 L CA 1.018 55.839 54.840 -0.031 0.000 0.749 193 L CB -0.674 41.371 42.059 -0.024 0.000 0.901 193 L HN 0.202 nan 8.230 nan 0.000 0.433 194 V N -0.046 119.836 119.914 -0.054 0.000 2.358 194 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 194 V C 2.390 178.431 176.094 -0.087 0.000 1.047 194 V CA 1.396 63.653 62.300 -0.073 0.000 1.035 194 V CB -0.350 31.441 31.823 -0.052 0.000 0.658 194 V HN 0.297 nan 8.190 nan 0.000 0.452 195 L N -0.189 120.996 121.223 -0.064 0.000 2.012 195 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 195 L C 2.205 179.033 176.870 -0.069 0.000 1.073 195 L CA 1.955 56.760 54.840 -0.059 0.000 0.748 195 L CB -0.546 41.488 42.059 -0.041 0.000 0.891 195 L HN 0.196 nan 8.230 nan 0.000 0.431 196 L N -1.783 119.399 121.223 -0.067 0.000 2.083 196 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 196 L C 2.431 179.225 176.870 -0.127 0.000 1.083 196 L CA 0.912 55.709 54.840 -0.072 0.000 0.752 196 L CB -0.623 41.405 42.059 -0.051 0.000 0.899 196 L HN 0.127 nan 8.230 nan 0.000 0.433 197 V N 0.962 120.766 119.914 -0.184 0.000 2.332 197 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 197 V C 2.276 178.057 176.094 -0.522 0.000 1.055 197 V CA 2.281 64.371 62.300 -0.350 0.000 1.038 197 V CB -0.419 31.201 31.823 -0.339 0.000 0.651 197 V HN 0.538 nan 8.190 nan 0.000 0.450 198 I N -2.223 118.153 120.570 -0.322 0.000 2.617 198 I HA -0.067 4.103 4.170 -0.000 0.000 0.256 198 I C 2.307 178.362 176.117 -0.103 0.000 1.167 198 I CA 1.158 62.324 61.300 -0.223 0.000 1.469 198 I CB -0.372 37.558 38.000 -0.117 0.000 1.098 198 I HN 0.273 nan 8.210 nan 0.000 0.436 199 L N 1.377 122.547 121.223 -0.089 0.000 2.046 199 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 199 L C 2.371 179.243 176.870 0.002 0.000 1.077 199 L CA 1.823 56.644 54.840 -0.032 0.000 0.747 199 L CB -0.466 41.575 42.059 -0.030 0.000 0.896 199 L HN 0.133 nan 8.230 nan 0.000 0.432 200 V N -1.267 118.640 119.914 -0.010 0.000 2.358 200 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 200 V C 2.363 178.578 176.094 0.202 0.000 1.047 200 V CA 1.381 63.725 62.300 0.072 0.000 1.035 200 V CB -0.936 30.922 31.823 0.058 0.000 0.658 200 V HN 0.391 nan 8.190 nan 0.000 0.452 201 Y N 0.205 120.488 120.300 -0.029 0.000 2.165 201 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 201 Y C 2.351 178.191 175.900 -0.099 0.000 1.155 201 Y CA 0.720 58.778 58.100 -0.071 0.000 1.164 201 Y CB -0.991 37.360 38.460 -0.183 0.000 0.978 201 Y HN 0.196 nan 8.280 nan 0.000 0.513 202 L N -0.952 120.314 121.223 0.073 0.000 2.083 202 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 202 L C 2.238 179.178 176.870 0.116 0.000 1.083 202 L CA 0.783 55.645 54.840 0.036 0.000 0.752 202 L CB -0.582 41.487 42.059 0.016 0.000 0.899 202 L HN 0.138 nan 8.230 nan 0.000 0.433 203 I N -0.120 120.520 120.570 0.117 0.000 2.226 203 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 203 I C 2.589 178.799 176.117 0.156 0.000 1.100 203 I CA 1.530 62.901 61.300 0.118 0.000 1.374 203 I CB -1.175 36.887 38.000 0.104 0.000 1.057 203 I HN 0.467 nan 8.210 nan 0.000 0.413 204 Q N 0.597 120.519 119.800 0.203 0.000 2.050 204 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 204 Q C 2.485 178.656 176.000 0.285 0.000 0.980 204 Q CA 1.792 57.732 55.803 0.229 0.000 0.840 204 Q CB -0.220 28.662 28.738 0.239 0.000 0.898 204 Q HN 0.440 nan 8.270 nan 0.000 0.424 205 F N 0.190 120.152 119.950 0.020 0.000 2.134 205 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 205 F C 2.436 178.244 175.800 0.014 0.000 1.097 205 F CA 0.407 58.412 58.000 0.009 0.000 1.264 205 F CB -0.198 38.810 39.000 0.014 0.000 1.001 205 F HN 0.248 nan 8.300 nan 0.000 0.479 206 A N 0.388 123.341 122.820 0.221 0.000 2.024 206 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 206 A C 2.422 180.049 177.584 0.071 0.000 1.164 206 A CA 1.628 53.737 52.037 0.120 0.000 0.643 206 A CB -1.521 17.538 19.000 0.098 0.000 0.806 206 A HN 0.429 nan 8.150 nan 0.000 0.451 207 G N 0.025 108.869 108.800 0.073 0.000 2.418 207 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 207 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 207 G C 0.504 175.401 174.900 -0.006 0.000 1.158 207 G CA 0.741 45.861 45.100 0.032 0.000 0.771 207 G HN 0.471 nan 8.290 nan 0.000 0.545 208 D N 0.000 120.378 120.400 -0.036 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 208 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683