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 1gt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QTTELTELFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENENHPHPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 Q N 2.125 121.923 119.800 -0.004 0.000 2.860 2 Q HA 0.485 4.626 4.340 -0.331 0.000 0.207 2 Q C 0.301 176.299 176.000 -0.003 0.000 1.139 2 Q CA -0.093 55.708 55.803 -0.004 0.000 0.661 2 Q CB -0.148 28.587 28.738 -0.006 0.000 4.670 2 Q HN 0.793 nan 8.270 nan 0.000 0.380 3 E N 0.538 120.736 120.200 -0.004 0.000 2.397 3 E HA 0.159 4.310 4.350 -0.331 0.000 0.254 3 E C -0.496 176.102 176.600 -0.005 0.000 1.231 3 E CA -0.546 55.852 56.400 -0.003 0.000 0.954 3 E CB 0.471 30.169 29.700 -0.003 0.000 1.024 3 E HN 0.351 nan 8.360 nan 0.000 0.481 4 E N 0.739 120.937 120.200 -0.003 0.000 2.232 4 E HA 0.144 4.295 4.350 -0.331 0.000 0.264 4 E C -0.513 176.084 176.600 -0.006 0.000 0.973 4 E CA -0.923 55.475 56.400 -0.004 0.000 0.849 4 E CB 1.320 31.019 29.700 -0.001 0.000 1.198 4 E HN 0.461 nan 8.360 nan 0.000 0.407 5 E N 0.608 120.804 120.200 -0.007 0.000 2.467 5 E HA 0.140 4.291 4.350 -0.331 0.000 0.264 5 E C -1.132 175.465 176.600 -0.005 0.000 1.020 5 E CA 0.139 56.534 56.400 -0.009 0.000 0.945 5 E CB 0.524 30.219 29.700 -0.008 0.000 0.942 5 E HN 0.501 nan 8.360 nan 0.000 0.449 6 A N 4.043 126.858 122.820 -0.007 0.000 2.271 6 A HA 0.312 4.433 4.320 -0.331 0.000 0.317 6 A C -0.514 177.070 177.584 0.001 0.000 1.245 6 A CA -0.619 51.417 52.037 -0.001 0.000 0.857 6 A CB 0.662 19.662 19.000 -0.000 0.000 1.175 6 A HN 0.664 nan 8.150 nan 0.000 0.512 7 E N 2.030 122.232 120.200 0.003 0.000 2.238 7 E HA 0.071 4.223 4.350 -0.331 0.000 0.264 7 E C 0.086 176.689 176.600 0.005 0.000 1.136 7 E CA 0.374 56.776 56.400 0.004 0.000 0.929 7 E CB 0.111 29.814 29.700 0.005 0.000 1.010 7 E HN 0.570 nan 8.360 nan 0.000 0.440 8 Q N 4.885 124.690 119.800 0.008 0.000 2.347 8 Q HA 0.247 4.389 4.340 -0.331 0.000 0.262 8 Q C -1.058 174.947 176.000 0.008 0.000 0.980 8 Q CA -0.392 55.416 55.803 0.009 0.000 0.867 8 Q CB 0.743 29.495 28.738 0.023 0.000 1.242 8 Q HN 0.605 nan 8.270 nan 0.000 0.453 9 N N 5.386 124.081 118.700 -0.008 0.000 2.762 9 N HA 0.252 4.793 4.740 -0.331 0.000 0.252 9 N C -0.101 175.379 175.510 -0.049 0.000 1.269 9 N CA 0.008 53.052 53.050 -0.010 0.000 0.799 9 N CB 0.850 39.335 38.487 -0.002 0.000 1.173 9 N HN 0.568 nan 8.380 nan 0.000 0.516 10 L N 0.154 121.330 121.223 -0.078 0.000 2.693 10 L HA 0.142 4.283 4.340 -0.331 0.000 0.235 10 L C 2.243 179.033 176.870 -0.134 0.000 1.127 10 L CA 0.182 54.877 54.840 -0.242 0.000 0.914 10 L CB 0.229 41.983 42.059 -0.508 0.000 1.193 10 L HN 0.383 nan 8.230 nan 0.000 0.502 11 S N 0.780 116.497 115.700 0.029 0.000 2.387 11 S HA -0.288 3.983 4.470 -0.331 0.000 0.230 11 S C 1.815 176.482 174.600 0.112 0.000 1.035 11 S CA 2.008 60.278 58.200 0.116 0.000 1.014 11 S CB 0.003 63.255 63.200 0.088 0.000 0.836 11 S HN 0.511 nan 8.310 nan 0.000 0.466 12 E N -0.251 119.981 120.200 0.053 0.000 2.118 12 E HA -0.125 4.027 4.350 -0.331 0.000 0.195 12 E C 1.410 178.070 176.600 0.100 0.000 0.992 12 E CA 1.200 57.634 56.400 0.058 0.000 0.804 12 E CB -0.056 29.658 29.700 0.023 0.000 0.741 12 E HN 0.399 nan 8.360 nan 0.000 0.458 13 L N 1.151 122.431 121.223 0.094 0.000 2.610 13 L HA 0.071 4.213 4.340 -0.331 0.000 0.232 13 L C 0.678 177.881 176.870 0.554 0.000 1.149 13 L CA 0.671 55.663 54.840 0.253 0.000 0.872 13 L CB -1.002 41.121 42.059 0.107 0.000 0.992 13 L HN -0.099 nan 8.230 nan 0.000 0.447 14 S N 0.012 115.993 115.700 0.468 0.000 2.560 14 S HA 0.528 4.799 4.470 -0.331 0.000 0.284 14 S C 0.838 175.643 174.600 0.341 0.000 1.327 14 S CA 0.378 58.847 58.200 0.449 0.000 1.055 14 S CB 1.256 64.622 63.200 0.277 0.000 0.868 14 S HN 0.582 nan 8.310 nan 0.000 0.506 15 G N 2.445 111.453 108.800 0.346 0.000 2.350 15 G HA2 0.211 3.972 3.960 -0.331 0.000 0.282 15 G HA3 0.211 3.972 3.960 -0.331 0.000 0.282 15 G C -3.581 171.473 174.900 0.257 0.000 1.314 15 G CA -1.007 44.216 45.100 0.206 0.000 0.915 15 G HN 0.457 nan 8.290 nan 0.000 0.499 16 P HA 0.424 nan 4.420 nan 0.000 0.276 16 P C -1.314 176.022 177.300 0.060 0.000 1.243 16 P CA 0.200 63.367 63.100 0.112 0.000 0.768 16 P CB 0.611 32.327 31.700 0.026 0.000 0.856 17 W N 3.273 124.660 121.300 0.145 0.000 2.864 17 W HA 0.492 4.961 4.660 -0.319 0.000 0.343 17 W C 0.232 176.915 176.519 0.273 0.000 1.109 17 W CA -0.411 57.062 57.345 0.213 0.000 1.192 17 W CB 1.774 31.393 29.460 0.266 0.000 1.426 17 W HN 0.104 nan 8.180 nan 0.000 0.529 18 R N 0.702 121.503 120.500 0.503 0.000 2.744 18 R HA 0.520 4.662 4.340 -0.331 0.000 0.279 18 R C -0.794 175.734 176.300 0.380 0.000 0.977 18 R CA -0.994 55.343 56.100 0.394 0.000 0.906 18 R CB 1.604 32.030 30.300 0.210 0.000 1.197 18 R HN 0.356 nan 8.270 nan 0.000 0.463 19 T N 1.133 115.853 114.554 0.277 0.000 2.832 19 T HA 0.199 4.350 4.350 -0.331 0.000 0.296 19 T C 1.325 175.942 174.700 -0.137 0.000 0.968 19 T CA -0.288 61.803 62.100 -0.016 0.000 1.107 19 T CB 1.172 69.990 68.868 -0.083 0.000 0.916 19 T HN 0.211 nan 8.240 nan 0.000 0.517 20 V N 2.114 121.847 119.914 -0.303 0.000 2.721 20 V HA 0.281 4.202 4.120 -0.331 0.000 0.236 20 V C -0.411 175.403 176.094 -0.467 0.000 1.116 20 V CA 0.538 62.645 62.300 -0.321 0.000 1.148 20 V CB -0.060 31.626 31.823 -0.229 0.000 0.886 20 V HN 0.810 nan 8.190 nan 0.000 0.490 21 Y N -1.112 118.998 120.300 -0.316 0.000 2.524 21 Y HA 0.726 5.075 4.550 -0.335 0.000 0.347 21 Y C -0.609 175.084 175.900 -0.345 0.000 1.005 21 Y CA -0.755 57.189 58.100 -0.261 0.000 1.025 21 Y CB 2.398 40.747 38.460 -0.185 0.000 1.275 21 Y HN -0.017 nan 8.280 nan 0.000 0.460 22 I N 1.788 122.339 120.570 -0.031 0.000 2.607 22 I HA 0.583 4.554 4.170 -0.331 0.000 0.290 22 I C -0.277 175.824 176.117 -0.026 0.000 1.129 22 I CA -0.636 60.615 61.300 -0.082 0.000 1.042 22 I CB 2.291 40.245 38.000 -0.077 0.000 1.242 22 I HN 0.757 nan 8.210 nan 0.000 0.421 23 G N 2.614 111.389 108.800 -0.042 0.000 2.473 23 G HA2 0.686 4.447 3.960 -0.331 0.000 0.321 23 G HA3 0.686 4.447 3.960 -0.331 0.000 0.321 23 G C -1.468 173.410 174.900 -0.037 0.000 1.200 23 G CA -0.487 44.587 45.100 -0.043 0.000 0.963 23 G HN 0.467 nan 8.290 nan 0.000 0.483 24 S N -1.220 114.459 115.700 -0.035 0.000 2.536 24 S HA 0.498 4.770 4.470 -0.331 0.000 0.271 24 S C 1.171 175.749 174.600 -0.036 0.000 1.134 24 S CA 0.203 58.378 58.200 -0.043 0.000 0.897 24 S CB 1.477 64.653 63.200 -0.040 0.000 1.094 24 S HN 1.053 nan 8.310 nan 0.000 0.473 25 T N 0.583 115.114 114.554 -0.038 0.000 3.035 25 T HA 0.097 4.249 4.350 -0.331 0.000 0.268 25 T C 0.548 175.234 174.700 -0.022 0.000 1.109 25 T CA 0.594 62.678 62.100 -0.028 0.000 1.119 25 T CB -0.340 68.515 68.868 -0.022 0.000 0.900 25 T HN 0.432 nan 8.240 nan 0.000 0.503 26 N N 1.922 120.607 118.700 -0.025 0.000 2.573 26 N HA 0.270 4.811 4.740 -0.331 0.000 0.262 26 N C -2.089 173.421 175.510 -0.001 0.000 1.029 26 N CA -2.373 50.670 53.050 -0.011 0.000 0.882 26 N CB 2.234 40.715 38.487 -0.011 0.000 1.204 26 N HN -0.036 nan 8.380 nan 0.000 0.519 27 P HA -0.161 nan 4.420 nan 0.000 0.217 27 P C 0.578 177.895 177.300 0.029 0.000 1.148 27 P CA 1.249 64.357 63.100 0.014 0.000 0.828 27 P CB 0.642 32.349 31.700 0.011 0.000 0.783 28 E N 0.162 120.380 120.200 0.030 0.000 2.118 28 E HA -0.171 3.980 4.350 -0.331 0.000 0.195 28 E C 2.004 178.643 176.600 0.064 0.000 0.992 28 E CA 0.952 57.377 56.400 0.040 0.000 0.804 28 E CB -0.226 29.495 29.700 0.036 0.000 0.741 28 E HN 0.227 nan 8.360 nan 0.000 0.458 29 K N 0.520 120.966 120.400 0.077 0.000 2.209 29 K HA -0.105 4.017 4.320 -0.331 0.000 0.204 29 K C 2.056 178.764 176.600 0.179 0.000 1.048 29 K CA 0.966 57.341 56.287 0.147 0.000 0.940 29 K CB -0.043 32.529 32.500 0.120 0.000 0.729 29 K HN 0.431 nan 8.250 nan 0.000 0.451 30 I N -2.735 117.903 120.570 0.113 0.000 4.154 30 I HA 0.146 4.118 4.170 -0.331 0.000 0.334 30 I C 0.292 176.455 176.117 0.076 0.000 1.371 30 I CA -0.518 60.846 61.300 0.107 0.000 1.110 30 I CB 0.176 38.223 38.000 0.078 0.000 1.085 30 I HN -0.175 nan 8.210 nan 0.000 0.398 31 Q N 2.597 122.436 119.800 0.065 0.000 2.471 31 Q HA 0.193 4.335 4.340 -0.331 0.000 0.223 31 Q C -0.161 175.872 176.000 0.055 0.000 1.045 31 Q CA -0.335 55.500 55.803 0.053 0.000 0.956 31 Q CB 0.638 29.401 28.738 0.042 0.000 1.249 31 Q HN 0.316 nan 8.270 nan 0.000 0.549 32 E N 1.458 121.688 120.200 0.049 0.000 2.608 32 E HA -0.279 3.872 4.350 -0.331 0.000 0.259 32 E C -0.002 176.606 176.600 0.013 0.000 0.951 32 E CA 0.522 56.944 56.400 0.038 0.000 0.945 32 E CB 0.034 29.753 29.700 0.032 0.000 0.916 32 E HN 0.688 nan 8.360 nan 0.000 0.477 33 N N 0.390 119.083 118.700 -0.012 0.000 2.965 33 N HA -0.146 4.396 4.740 -0.331 0.000 0.232 33 N C 0.246 175.758 175.510 0.003 0.000 0.913 33 N CA 0.324 53.355 53.050 -0.032 0.000 0.981 33 N CB -0.651 37.817 38.487 -0.032 0.000 1.077 33 N HN 0.602 nan 8.380 nan 0.000 0.589 34 G N 0.747 109.570 108.800 0.038 0.000 2.503 34 G HA2 0.320 4.081 3.960 -0.331 0.000 0.257 34 G HA3 0.320 4.081 3.960 -0.331 0.000 0.257 34 G C -0.959 173.989 174.900 0.081 0.000 1.214 34 G CA -0.611 44.533 45.100 0.072 0.000 0.839 34 G HN 0.040 nan 8.290 nan 0.000 0.559 35 P HA -0.033 nan 4.420 nan 0.000 0.223 35 P C 0.570 177.809 177.300 -0.102 0.000 1.151 35 P CA 0.883 63.961 63.100 -0.036 0.000 0.787 35 P CB 0.180 31.771 31.700 -0.183 0.000 0.788 36 F N -0.314 119.716 119.950 0.134 0.000 2.639 36 F HA 0.289 4.690 4.527 -0.210 0.000 0.300 36 F C 1.581 177.414 175.800 0.055 0.000 1.109 36 F CA -0.453 57.615 58.000 0.113 0.000 1.335 36 F CB -0.077 38.965 39.000 0.069 0.000 1.014 36 F HN -0.269 nan 8.300 nan 0.000 0.537 37 R N 1.825 122.421 120.500 0.160 0.000 4.138 37 R HA 0.127 4.268 4.340 -0.331 0.000 0.206 37 R C -0.257 176.099 176.300 0.094 0.000 1.667 37 R CA -0.033 56.119 56.100 0.086 0.000 1.481 37 R CB -0.525 29.838 30.300 0.104 0.000 1.388 37 R HN 0.143 nan 8.270 nan 0.000 0.776 38 T N -0.547 114.047 114.554 0.067 0.000 2.744 38 T HA 0.231 4.382 4.350 -0.331 0.000 0.291 38 T C -0.425 174.404 174.700 0.215 0.000 0.957 38 T CA -0.514 61.698 62.100 0.186 0.000 1.002 38 T CB 0.674 69.492 68.868 -0.083 0.000 0.919 38 T HN 0.231 nan 8.240 nan 0.000 0.468 39 Y N 3.109 123.697 120.300 0.480 0.000 2.518 39 Y HA 0.414 4.765 4.550 -0.333 0.000 0.344 39 Y C 0.313 176.559 175.900 0.576 0.000 0.982 39 Y CA -1.435 56.929 58.100 0.440 0.000 1.234 39 Y CB 0.108 38.773 38.460 0.341 0.000 1.114 39 Y HN 0.567 nan 8.280 nan 0.000 0.515 40 F N 3.075 123.254 119.950 0.383 0.000 2.545 40 F HA 0.174 4.499 4.527 -0.336 0.000 0.348 40 F C 1.324 177.314 175.800 0.315 0.000 1.163 40 F CA -0.138 58.076 58.000 0.356 0.000 1.331 40 F CB 0.753 39.940 39.000 0.311 0.000 1.138 40 F HN 0.530 nan 8.300 nan 0.000 0.602 41 R N 0.029 120.762 120.500 0.389 0.000 2.437 41 R HA 0.177 4.319 4.340 -0.331 0.000 0.184 41 R C -0.514 175.927 176.300 0.236 0.000 0.850 41 R CA -0.093 56.157 56.100 0.251 0.000 1.073 41 R CB 0.602 30.999 30.300 0.162 0.000 1.336 41 R HN 0.567 nan 8.270 nan 0.000 0.640 42 E N 0.319 120.654 120.200 0.226 0.000 2.366 42 E HA 0.483 4.634 4.350 -0.331 0.000 0.278 42 E C -1.878 174.806 176.600 0.139 0.000 0.923 42 E CA -0.425 56.103 56.400 0.214 0.000 0.761 42 E CB 1.963 31.707 29.700 0.073 0.000 1.231 42 E HN -0.035 nan 8.360 nan 0.000 0.443 43 L N 2.870 124.141 121.223 0.081 0.000 2.410 43 L HA 0.678 4.819 4.340 -0.331 0.000 0.270 43 L C -1.229 175.495 176.870 -0.245 0.000 0.983 43 L CA -1.194 53.433 54.840 -0.354 0.000 0.822 43 L CB 2.093 43.669 42.059 -0.805 0.000 1.285 43 L HN 0.332 nan 8.230 nan 0.000 0.409 44 V N 2.995 122.683 119.914 -0.377 0.000 2.483 44 V HA 0.452 4.373 4.120 -0.331 0.000 0.297 44 V C -0.721 175.174 176.094 -0.331 0.000 1.027 44 V CA -0.438 61.762 62.300 -0.166 0.000 0.855 44 V CB 1.667 33.503 31.823 0.022 0.000 0.995 44 V HN 0.380 nan 8.190 nan 0.000 0.424 45 F N 2.702 122.630 119.950 -0.037 0.000 2.420 45 F HA 0.539 4.875 4.527 -0.318 0.000 0.342 45 F C 0.299 176.111 175.800 0.020 0.000 1.113 45 F CA -0.443 57.538 58.000 -0.031 0.000 1.059 45 F CB 1.474 40.457 39.000 -0.028 0.000 1.128 45 F HN 0.401 nan 8.300 nan 0.000 0.475 46 D N 3.048 123.570 120.400 0.204 0.000 2.462 46 D HA 0.149 4.590 4.640 -0.331 0.000 0.245 46 D C 0.243 176.629 176.300 0.144 0.000 1.122 46 D CA -0.307 53.779 54.000 0.143 0.000 0.864 46 D CB 0.923 41.783 40.800 0.100 0.000 1.098 46 D HN 0.494 nan 8.370 nan 0.000 0.541 47 D N 2.593 123.066 120.400 0.122 0.000 2.219 47 D HA -0.111 4.331 4.640 -0.331 0.000 0.205 47 D C 1.105 177.446 176.300 0.069 0.000 0.970 47 D CA 0.917 54.974 54.000 0.095 0.000 0.851 47 D CB 0.609 41.450 40.800 0.068 0.000 0.943 47 D HN 0.603 nan 8.370 nan 0.000 0.488 48 E N 0.351 120.588 120.200 0.062 0.000 2.076 48 E HA -0.032 4.120 4.350 -0.331 0.000 0.190 48 E C 1.802 178.429 176.600 0.044 0.000 0.979 48 E CA 0.620 57.047 56.400 0.046 0.000 0.807 48 E CB 0.262 29.986 29.700 0.040 0.000 0.761 48 E HN -0.049 nan 8.360 nan 0.000 0.454 49 K N -0.379 120.054 120.400 0.056 0.000 2.400 49 K HA 0.102 4.224 4.320 -0.331 0.000 0.194 49 K C 0.813 177.449 176.600 0.061 0.000 1.033 49 K CA 0.721 57.039 56.287 0.052 0.000 1.021 49 K CB 0.572 33.106 32.500 0.056 0.000 0.808 49 K HN 0.258 nan 8.250 nan 0.000 0.505 50 G N 2.895 111.744 108.800 0.082 0.000 2.295 50 G HA2 -0.269 3.492 3.960 -0.331 0.000 0.287 50 G HA3 -0.269 3.492 3.960 -0.331 0.000 0.287 50 G C 0.176 175.173 174.900 0.162 0.000 1.055 50 G CA 0.954 46.114 45.100 0.099 0.000 0.922 50 G HN 0.409 nan 8.290 nan 0.000 0.503 51 T N -3.770 110.896 114.554 0.188 0.000 2.907 51 T HA 0.806 4.958 4.350 -0.331 0.000 0.290 51 T C -0.602 174.186 174.700 0.146 0.000 1.066 51 T CA -0.555 61.664 62.100 0.199 0.000 1.012 51 T CB 3.182 72.116 68.868 0.111 0.000 1.184 51 T HN 0.981 nan 8.240 nan 0.000 0.522 52 V N 1.166 121.099 119.914 0.030 0.000 2.623 52 V HA 0.446 4.368 4.120 -0.331 0.000 0.304 52 V C -1.326 174.567 176.094 -0.334 0.000 1.054 52 V CA -0.878 61.221 62.300 -0.335 0.000 0.882 52 V CB 1.813 33.287 31.823 -0.581 0.000 1.002 52 V HN 1.035 nan 8.190 nan 0.000 0.424 53 D N 4.065 124.215 120.400 -0.417 0.000 2.233 53 D HA 0.602 5.043 4.640 -0.331 0.000 0.240 53 D C -0.915 175.052 176.300 -0.555 0.000 1.074 53 D CA -0.005 53.816 54.000 -0.298 0.000 0.838 53 D CB 1.323 42.111 40.800 -0.020 0.000 1.124 53 D HN 0.340 nan 8.370 nan 0.000 0.475 54 F N 2.096 121.740 119.950 -0.510 0.000 2.420 54 F HA 0.413 4.810 4.527 -0.217 0.000 0.342 54 F C -0.429 175.047 175.800 -0.540 0.000 1.113 54 F CA -0.743 56.946 58.000 -0.518 0.000 1.059 54 F CB 0.869 39.575 39.000 -0.490 0.000 1.128 54 F HN 0.281 nan 8.300 nan 0.000 0.475 55 Y N 4.498 124.773 120.300 -0.042 0.000 2.326 55 Y HA 0.526 4.894 4.550 -0.303 0.000 0.331 55 Y C -0.549 175.334 175.900 -0.028 0.000 0.962 55 Y CA -1.208 56.853 58.100 -0.066 0.000 1.167 55 Y CB 1.109 39.535 38.460 -0.055 0.000 1.148 55 Y HN 0.477 nan 8.280 nan 0.000 0.463 56 F N -1.223 118.715 119.950 -0.020 0.000 2.715 56 F HA 0.889 5.084 4.527 -0.554 0.000 0.318 56 F C -0.930 174.963 175.800 0.155 0.000 1.141 56 F CA -1.445 56.581 58.000 0.043 0.000 0.950 56 F CB 1.329 40.284 39.000 -0.075 0.000 1.374 56 F HN 0.103 nan 8.300 nan 0.000 0.477 57 S N 0.750 116.747 115.700 0.495 0.000 2.513 57 S HA 0.812 5.083 4.470 -0.331 0.000 0.299 57 S C -1.429 173.611 174.600 0.733 0.000 1.087 57 S CA -0.761 57.734 58.200 0.492 0.000 1.012 57 S CB 1.930 65.406 63.200 0.459 0.000 1.044 57 S HN 0.794 nan 8.310 nan 0.000 0.485 58 V N 2.357 122.635 119.914 0.607 0.000 3.012 58 V HA 0.537 4.459 4.120 -0.331 0.000 0.307 58 V C -1.252 174.887 176.094 0.074 0.000 1.166 58 V CA -0.848 61.716 62.300 0.440 0.000 0.974 58 V CB 2.204 34.246 31.823 0.365 0.000 1.040 58 V HN 0.841 nan 8.190 nan 0.000 0.428 59 K N 4.786 124.960 120.400 -0.377 0.000 2.227 59 K HA 0.600 4.722 4.320 -0.331 0.000 0.280 59 K C -0.907 175.498 176.600 -0.325 0.000 1.041 59 K CA -0.692 55.132 56.287 -0.772 0.000 0.905 59 K CB 0.605 32.346 32.500 -1.266 0.000 1.068 59 K HN 0.483 nan 8.250 nan 0.000 0.470 60 R N 3.280 123.637 120.500 -0.239 0.000 2.502 60 R HA 0.154 4.295 4.340 -0.331 0.000 0.300 60 R C -1.120 175.111 176.300 -0.116 0.000 0.984 60 R CA -0.606 55.419 56.100 -0.126 0.000 0.882 60 R CB 1.136 31.401 30.300 -0.058 0.000 1.180 60 R HN 0.826 nan 8.270 nan 0.000 0.444 61 D N 1.719 122.061 120.400 -0.097 0.000 2.723 61 D HA -0.171 4.270 4.640 -0.331 0.000 0.236 61 D C 0.788 177.034 176.300 -0.090 0.000 1.138 61 D CA 1.795 55.751 54.000 -0.074 0.000 0.676 61 D CB -1.006 39.764 40.800 -0.050 0.000 1.069 61 D HN 1.007 nan 8.370 nan 0.000 0.430 62 G N -1.216 107.503 108.800 -0.135 0.000 2.155 62 G HA2 -0.344 3.418 3.960 -0.331 0.000 0.257 62 G HA3 -0.344 3.418 3.960 -0.331 0.000 0.257 62 G C 0.174 174.976 174.900 -0.163 0.000 0.983 62 G CA 0.687 45.701 45.100 -0.143 0.000 0.676 62 G HN 0.351 nan 8.290 nan 0.000 0.528 63 K N -0.952 119.330 120.400 -0.195 0.000 2.422 63 K HA 0.474 4.596 4.320 -0.331 0.000 0.251 63 K C -0.743 175.739 176.600 -0.196 0.000 0.933 63 K CA -1.044 55.162 56.287 -0.136 0.000 0.798 63 K CB 1.209 33.682 32.500 -0.045 0.000 1.238 63 K HN 0.175 nan 8.250 nan 0.000 0.428 64 W N 2.004 123.281 121.300 -0.038 0.000 2.316 64 W HA 0.292 4.748 4.660 -0.341 0.000 0.311 64 W C 0.373 176.910 176.519 0.030 0.000 1.217 64 W CA -0.246 57.102 57.345 0.004 0.000 1.199 64 W CB 0.947 30.403 29.460 -0.007 0.000 1.202 64 W HN 0.156 nan 8.180 nan 0.000 0.528 65 K N 2.807 123.392 120.400 0.307 0.000 2.324 65 K HA 0.332 4.453 4.320 -0.331 0.000 0.253 65 K C -0.719 175.989 176.600 0.180 0.000 0.932 65 K CA -0.729 55.669 56.287 0.185 0.000 0.799 65 K CB 1.022 33.582 32.500 0.100 0.000 1.154 65 K HN 0.245 nan 8.250 nan 0.000 0.425 66 N N 1.732 120.491 118.700 0.097 0.000 2.437 66 N HA 0.289 4.830 4.740 -0.331 0.000 0.259 66 N C -1.039 174.416 175.510 -0.091 0.000 0.983 66 N CA -0.354 52.717 53.050 0.036 0.000 0.937 66 N CB 1.438 39.963 38.487 0.064 0.000 1.122 66 N HN 0.127 nan 8.380 nan 0.000 0.499 67 V N 1.852 121.561 119.914 -0.343 0.000 2.667 67 V HA 0.283 4.204 4.120 -0.331 0.000 0.308 67 V C -0.368 175.385 176.094 -0.568 0.000 1.048 67 V CA -0.711 61.261 62.300 -0.547 0.000 0.928 67 V CB 1.656 32.890 31.823 -0.982 0.000 1.004 67 V HN 0.663 nan 8.190 nan 0.000 0.444 68 H N 2.575 121.373 119.070 -0.453 0.000 2.658 68 H HA 0.755 5.126 4.556 -0.308 0.000 0.337 68 H C -1.458 173.664 175.328 -0.342 0.000 1.009 68 H CA -0.529 55.235 56.048 -0.475 0.000 1.231 68 H CB 1.697 31.274 29.762 -0.307 0.000 1.508 68 H HN 0.397 nan 8.280 nan 0.000 0.517 69 V N 5.789 125.305 119.914 -0.664 0.000 2.656 69 V HA 0.341 4.263 4.120 -0.331 0.000 0.307 69 V C -0.298 175.551 176.094 -0.407 0.000 1.051 69 V CA -0.990 61.038 62.300 -0.452 0.000 0.893 69 V CB 1.848 33.539 31.823 -0.219 0.000 0.999 69 V HN 0.724 nan 8.190 nan 0.000 0.426 70 K N 2.792 123.010 120.400 -0.303 0.000 2.265 70 K HA 0.789 4.910 4.320 -0.331 0.000 0.267 70 K C -0.467 176.165 176.600 0.052 0.000 0.994 70 K CA -0.308 55.903 56.287 -0.128 0.000 0.860 70 K CB 1.529 33.953 32.500 -0.127 0.000 1.099 70 K HN 0.882 nan 8.250 nan 0.000 0.448 71 A N 2.803 125.734 122.820 0.185 0.000 2.324 71 A HA 0.554 4.675 4.320 -0.331 0.000 0.330 71 A C -0.717 177.033 177.584 0.276 0.000 1.165 71 A CA -0.552 51.664 52.037 0.298 0.000 0.813 71 A CB 1.347 20.707 19.000 0.600 0.000 1.197 71 A HN 0.631 nan 8.150 nan 0.000 0.484 72 T N 2.146 116.829 114.554 0.216 0.000 2.807 72 T HA 0.369 4.520 4.350 -0.331 0.000 0.279 72 T C 0.006 174.714 174.700 0.013 0.000 0.993 72 T CA -0.553 61.626 62.100 0.132 0.000 0.970 72 T CB 1.209 70.107 68.868 0.050 0.000 0.950 72 T HN 0.694 nan 8.240 nan 0.000 0.441 73 K N 2.319 122.634 120.400 -0.141 0.000 2.219 73 K HA 0.264 4.386 4.320 -0.331 0.000 0.258 73 K C -0.185 176.225 176.600 -0.316 0.000 1.008 73 K CA -0.204 55.738 56.287 -0.575 0.000 0.928 73 K CB 0.567 32.710 32.500 -0.595 0.000 0.983 73 K HN 0.606 nan 8.250 nan 0.000 0.484 74 Q N 1.146 120.741 119.800 -0.342 0.000 2.496 74 Q HA 0.146 4.288 4.340 -0.331 0.000 0.286 74 Q C -0.146 175.752 176.000 -0.170 0.000 1.103 74 Q CA -1.008 54.677 55.803 -0.196 0.000 0.813 74 Q CB 1.349 29.991 28.738 -0.159 0.000 1.444 74 Q HN 0.574 nan 8.270 nan 0.000 0.443 75 D N 0.739 121.073 120.400 -0.110 0.000 2.182 75 D HA -0.194 4.248 4.640 -0.331 0.000 0.201 75 D C 1.149 177.398 176.300 -0.087 0.000 0.986 75 D CA 1.253 55.203 54.000 -0.085 0.000 0.847 75 D CB 0.015 40.780 40.800 -0.058 0.000 0.942 75 D HN 0.541 nan 8.370 nan 0.000 0.467 76 D N -0.372 119.971 120.400 -0.095 0.000 2.149 76 D HA -0.135 4.306 4.640 -0.331 0.000 0.198 76 D C 1.757 178.000 176.300 -0.095 0.000 0.990 76 D CA 1.961 55.911 54.000 -0.083 0.000 0.839 76 D CB 0.050 40.800 40.800 -0.084 0.000 0.948 76 D HN 0.349 nan 8.370 nan 0.000 0.460 77 G N -0.804 107.902 108.800 -0.156 0.000 2.231 77 G HA2 -0.225 3.537 3.960 -0.331 0.000 0.206 77 G HA3 -0.225 3.537 3.960 -0.331 0.000 0.206 77 G C 0.646 175.401 174.900 -0.242 0.000 0.996 77 G CA 0.716 45.715 45.100 -0.169 0.000 0.645 77 G HN 0.659 nan 8.290 nan 0.000 0.498 78 T N -1.347 113.068 114.554 -0.231 0.000 2.788 78 T HA 0.684 4.835 4.350 -0.331 0.000 0.280 78 T C -0.140 174.286 174.700 -0.456 0.000 0.984 78 T CA -0.346 61.616 62.100 -0.230 0.000 0.972 78 T CB 1.749 70.526 68.868 -0.152 0.000 1.039 78 T HN 0.386 nan 8.240 nan 0.000 0.530 79 Y N -1.146 118.828 120.300 -0.545 0.000 2.485 79 Y HA 0.642 4.994 4.550 -0.331 0.000 0.345 79 Y C -0.164 175.510 175.900 -0.378 0.000 0.998 79 Y CA -1.163 56.623 58.100 -0.524 0.000 1.059 79 Y CB 2.145 40.091 38.460 -0.856 0.000 1.234 79 Y HN 0.526 nan 8.280 nan 0.000 0.461 80 V N 1.782 121.693 119.914 -0.006 0.000 2.769 80 V HA 0.963 4.884 4.120 -0.331 0.000 0.312 80 V C -0.601 175.561 176.094 0.114 0.000 1.061 80 V CA -0.745 61.579 62.300 0.040 0.000 0.931 80 V CB 1.614 33.441 31.823 0.005 0.000 1.010 80 V HN 0.907 nan 8.190 nan 0.000 0.433 81 A N 2.490 125.385 122.820 0.126 0.000 2.608 81 A HA 0.694 4.815 4.320 -0.331 0.000 0.292 81 A C -1.800 175.844 177.584 0.101 0.000 1.066 81 A CA -0.689 51.417 52.037 0.115 0.000 0.676 81 A CB 1.634 20.714 19.000 0.134 0.000 1.277 81 A HN 0.682 nan 8.150 nan 0.000 0.413 82 D N 0.796 121.244 120.400 0.080 0.000 2.280 82 D HA 0.554 4.995 4.640 -0.331 0.000 0.236 82 D C -1.692 174.698 176.300 0.150 0.000 1.082 82 D CA 0.790 54.841 54.000 0.084 0.000 0.834 82 D CB 1.567 42.392 40.800 0.043 0.000 1.100 82 D HN 0.500 nan 8.370 nan 0.000 0.486 83 Y N 1.920 122.219 120.300 -0.003 0.000 2.246 83 Y HA 0.019 4.524 4.550 -0.075 0.000 0.315 83 Y C -0.597 175.299 175.900 -0.006 0.000 1.251 83 Y CA -0.707 57.375 58.100 -0.030 0.000 1.212 83 Y CB 0.578 39.001 38.460 -0.062 0.000 1.277 83 Y HN 0.223 nan 8.280 nan 0.000 0.398 84 E N 3.383 123.237 120.200 -0.577 0.000 2.328 84 E HA -0.168 3.984 4.350 -0.331 0.000 0.233 84 E C 0.515 177.039 176.600 -0.126 0.000 1.219 84 E CA 1.898 58.038 56.400 -0.433 0.000 0.717 84 E CB -1.293 28.008 29.700 -0.664 0.000 1.210 84 E HN 1.555 nan 8.360 nan 0.000 0.381 85 G N -0.844 107.911 108.800 -0.075 0.000 2.342 85 G HA2 -0.124 3.637 3.960 -0.331 0.000 0.220 85 G HA3 -0.124 3.637 3.960 -0.331 0.000 0.220 85 G C -1.033 173.885 174.900 0.031 0.000 1.243 85 G CA -0.441 44.651 45.100 -0.014 0.000 1.083 85 G HN 0.075 nan 8.290 nan 0.000 0.500 86 Q N 0.436 120.259 119.800 0.039 0.000 2.245 86 Q HA 0.585 4.727 4.340 -0.331 0.000 0.256 86 Q C -0.703 175.342 176.000 0.076 0.000 0.942 86 Q CA -0.528 55.305 55.803 0.051 0.000 0.896 86 Q CB 1.664 30.418 28.738 0.026 0.000 1.272 86 Q HN 0.525 nan 8.270 nan 0.000 0.442 87 N N 0.071 118.830 118.700 0.098 0.000 2.238 87 N HA 0.515 5.057 4.740 -0.331 0.000 0.302 87 N C -1.532 174.038 175.510 0.100 0.000 1.072 87 N CA -0.523 52.598 53.050 0.119 0.000 0.792 87 N CB 2.372 40.978 38.487 0.198 0.000 1.425 87 N HN 0.139 nan 8.380 nan 0.000 0.478 88 V N 2.537 122.492 119.914 0.069 0.000 2.380 88 V HA 0.510 4.432 4.120 -0.331 0.000 0.286 88 V C -1.147 174.977 176.094 0.050 0.000 1.015 88 V CA -0.710 61.598 62.300 0.013 0.000 0.834 88 V CB -0.235 31.566 31.823 -0.037 0.000 1.009 88 V HN 0.670 nan 8.190 nan 0.000 0.428 89 F N 3.237 123.199 119.950 0.021 0.000 2.598 89 F HA 0.920 5.248 4.527 -0.332 0.000 0.327 89 F C -0.645 175.220 175.800 0.108 0.000 1.057 89 F CA -0.932 57.075 58.000 0.010 0.000 0.957 89 F CB 1.813 40.827 39.000 0.023 0.000 1.278 89 F HN 0.247 nan 8.300 nan 0.000 0.484 90 K N 2.940 123.521 120.400 0.303 0.000 2.468 90 K HA 0.480 4.601 4.320 -0.331 0.000 0.252 90 K C -1.546 175.281 176.600 0.379 0.000 0.932 90 K CA -0.605 55.827 56.287 0.242 0.000 0.794 90 K CB 2.159 34.749 32.500 0.150 0.000 1.241 90 K HN 0.903 nan 8.250 nan 0.000 0.428 91 I N 4.771 125.541 120.570 0.335 0.000 2.301 91 I HA 0.055 4.026 4.170 -0.331 0.000 0.292 91 I C 1.428 177.671 176.117 0.209 0.000 1.046 91 I CA -0.332 61.139 61.300 0.286 0.000 1.282 91 I CB 1.319 39.468 38.000 0.248 0.000 1.409 91 I HN 0.322 nan 8.210 nan 0.000 0.484 92 V N 3.871 123.908 119.914 0.204 0.000 2.446 92 V HA -0.033 3.889 4.120 -0.331 0.000 0.244 92 V C 0.891 177.074 176.094 0.148 0.000 1.039 92 V CA 0.994 63.392 62.300 0.164 0.000 1.045 92 V CB 0.192 32.109 31.823 0.156 0.000 0.681 92 V HN 0.738 nan 8.190 nan 0.000 0.459 93 S N -0.384 115.421 115.700 0.174 0.000 2.547 93 S HA 0.725 4.997 4.470 -0.331 0.000 0.281 93 S C -1.613 173.050 174.600 0.106 0.000 1.118 93 S CA -0.454 57.864 58.200 0.196 0.000 0.947 93 S CB 1.595 64.989 63.200 0.324 0.000 1.053 93 S HN 0.202 nan 8.310 nan 0.000 0.482 94 L N 4.047 125.256 121.223 -0.024 0.000 2.482 94 L HA 0.858 4.999 4.340 -0.331 0.000 0.263 94 L C -0.585 176.155 176.870 -0.216 0.000 0.957 94 L CA 0.244 54.967 54.840 -0.194 0.000 0.836 94 L CB 1.961 43.974 42.059 -0.077 0.000 1.324 94 L HN 0.846 nan 8.230 nan 0.000 0.406 95 S N 3.197 118.717 115.700 -0.300 0.000 2.819 95 S HA 0.486 4.757 4.470 -0.331 0.000 0.299 95 S C 0.633 175.240 174.600 0.011 0.000 1.192 95 S CA -0.212 57.931 58.200 -0.094 0.000 0.847 95 S CB 1.165 64.368 63.200 0.004 0.000 1.224 95 S HN 0.886 nan 8.310 nan 0.000 0.537 96 R N -0.165 120.356 120.500 0.035 0.000 2.237 96 R HA -0.012 4.130 4.340 -0.331 0.000 0.219 96 R C 1.277 177.569 176.300 -0.014 0.000 1.080 96 R CA 2.028 58.147 56.100 0.032 0.000 0.995 96 R CB -0.752 29.558 30.300 0.016 0.000 0.875 96 R HN 0.825 nan 8.270 nan 0.000 0.462 97 T N -3.207 111.363 114.554 0.025 0.000 2.958 97 T HA 0.120 4.272 4.350 -0.331 0.000 0.256 97 T C 0.090 174.854 174.700 0.106 0.000 0.983 97 T CA -0.130 61.956 62.100 -0.023 0.000 0.924 97 T CB -0.082 68.805 68.868 0.032 0.000 1.136 97 T HN 0.625 nan 8.240 nan 0.000 0.506 98 H N -0.330 118.876 119.070 0.228 0.000 2.946 98 H HA 0.796 5.153 4.556 -0.332 0.000 0.365 98 H C -1.688 173.935 175.328 0.491 0.000 1.197 98 H CA -1.498 54.774 56.048 0.372 0.000 1.131 98 H CB 1.564 31.451 29.762 0.207 0.000 1.849 98 H HN 0.201 nan 8.280 nan 0.000 0.555 99 L N 2.200 123.712 121.223 0.481 0.000 2.470 99 L HA 0.616 4.757 4.340 -0.331 0.000 0.268 99 L C -1.849 175.265 176.870 0.406 0.000 0.964 99 L CA -0.638 54.375 54.840 0.287 0.000 0.839 99 L CB 2.030 44.156 42.059 0.111 0.000 1.276 99 L HN 0.673 nan 8.230 nan 0.000 0.403 100 V N 4.806 124.920 119.914 0.333 0.000 2.378 100 V HA 0.957 4.878 4.120 -0.331 0.000 0.288 100 V C 0.154 176.400 176.094 0.253 0.000 1.016 100 V CA 0.096 62.561 62.300 0.275 0.000 0.840 100 V CB 1.025 32.990 31.823 0.237 0.000 0.994 100 V HN 1.046 nan 8.190 nan 0.000 0.431 101 A N 3.499 126.482 122.820 0.272 0.000 2.430 101 A HA 0.827 4.948 4.320 -0.331 0.000 0.300 101 A C -1.071 176.689 177.584 0.294 0.000 1.124 101 A CA -0.643 51.570 52.037 0.293 0.000 0.766 101 A CB 1.700 20.874 19.000 0.290 0.000 1.328 101 A HN 0.961 nan 8.150 nan 0.000 0.424 102 H N 1.595 120.780 119.070 0.192 0.000 2.589 102 H HA 0.496 4.856 4.556 -0.327 0.000 0.351 102 H C -1.393 174.041 175.328 0.178 0.000 1.074 102 H CA -0.577 55.553 56.048 0.135 0.000 1.203 102 H CB 1.131 30.958 29.762 0.108 0.000 1.558 102 H HN 0.749 nan 8.280 nan 0.000 0.522 103 N N 5.655 124.417 118.700 0.104 0.000 2.258 103 N HA 0.256 4.798 4.740 -0.331 0.000 0.299 103 N C -1.295 174.136 175.510 -0.132 0.000 1.047 103 N CA -0.552 52.488 53.050 -0.016 0.000 0.814 103 N CB 1.954 40.461 38.487 0.033 0.000 1.413 103 N HN 0.553 nan 8.380 nan 0.000 0.478 104 I N 2.676 123.158 120.570 -0.148 0.000 2.362 104 I HA 0.254 4.225 4.170 -0.331 0.000 0.289 104 I C -0.108 175.969 176.117 -0.067 0.000 0.994 104 I CA -0.745 60.487 61.300 -0.114 0.000 1.158 104 I CB 1.498 39.429 38.000 -0.115 0.000 1.315 104 I HN 0.418 nan 8.210 nan 0.000 0.451 105 N N 6.091 124.732 118.700 -0.099 0.000 2.314 105 N HA 0.514 5.056 4.740 -0.331 0.000 0.304 105 N C -1.685 173.806 175.510 -0.033 0.000 1.073 105 N CA -0.356 52.658 53.050 -0.061 0.000 0.822 105 N CB 2.603 40.986 38.487 -0.174 0.000 1.280 105 N HN 0.259 nan 8.380 nan 0.000 0.489 106 V N 3.311 123.227 119.914 0.004 0.000 2.409 106 V HA 0.155 4.076 4.120 -0.331 0.000 0.290 106 V C -0.326 175.773 176.094 0.008 0.000 1.017 106 V CA -0.870 61.433 62.300 0.004 0.000 0.841 106 V CB 1.154 32.980 31.823 0.004 0.000 1.003 106 V HN 0.797 nan 8.190 nan 0.000 0.426 107 D N 4.162 124.566 120.400 0.006 0.000 2.414 107 D HA 0.104 4.545 4.640 -0.331 0.000 0.251 107 D C 1.168 177.424 176.300 -0.072 0.000 1.252 107 D CA -0.680 53.306 54.000 -0.023 0.000 0.999 107 D CB 0.670 41.463 40.800 -0.011 0.000 1.093 107 D HN 0.542 nan 8.370 nan 0.000 0.515 108 K N -1.294 118.999 120.400 -0.179 0.000 2.585 108 K HA -0.153 3.968 4.320 -0.331 0.000 0.194 108 K C 0.325 176.759 176.600 -0.276 0.000 1.037 108 K CA 0.927 57.064 56.287 -0.251 0.000 0.964 108 K CB -0.366 31.929 32.500 -0.341 0.000 0.787 108 K HN 0.385 nan 8.250 nan 0.000 0.488 109 H N -0.218 118.850 119.070 -0.002 0.000 2.592 109 H HA 0.192 4.553 4.556 -0.325 0.000 0.279 109 H C 1.056 176.383 175.328 -0.001 0.000 1.089 109 H CA 0.214 56.261 56.048 -0.002 0.000 1.150 109 H CB 1.067 30.828 29.762 -0.002 0.000 1.575 109 H HN 0.509 nan 8.280 nan 0.000 0.547 110 G N 1.430 110.276 108.800 0.076 0.000 2.168 110 G HA2 -0.297 3.464 3.960 -0.331 0.000 0.263 110 G HA3 -0.297 3.464 3.960 -0.331 0.000 0.263 110 G C 0.238 175.165 174.900 0.044 0.000 0.977 110 G CA -0.019 45.110 45.100 0.048 0.000 0.659 110 G HN 0.443 nan 8.290 nan 0.000 0.533 111 Q N 0.868 120.704 119.800 0.060 0.000 2.313 111 Q HA 0.444 4.585 4.340 -0.331 0.000 0.266 111 Q C -0.167 175.843 176.000 0.018 0.000 0.989 111 Q CA 0.400 56.229 55.803 0.042 0.000 0.890 111 Q CB 0.807 29.580 28.738 0.060 0.000 1.200 111 Q HN 0.238 nan 8.270 nan 0.000 0.396 112 T N 2.601 117.159 114.554 0.007 0.000 2.799 112 T HA 0.372 4.523 4.350 -0.331 0.000 0.286 112 T C -0.284 174.403 174.700 -0.022 0.000 0.973 112 T CA -0.391 61.704 62.100 -0.008 0.000 1.035 112 T CB 1.067 69.934 68.868 -0.002 0.000 0.932 112 T HN 0.422 nan 8.240 nan 0.000 0.469 113 T N 3.782 118.305 114.554 -0.053 0.000 2.879 113 T HA 0.358 4.509 4.350 -0.331 0.000 0.290 113 T C -0.546 174.099 174.700 -0.092 0.000 0.993 113 T CA -0.847 61.204 62.100 -0.081 0.000 0.975 113 T CB 1.520 70.305 68.868 -0.140 0.000 0.981 113 T HN 0.510 nan 8.240 nan 0.000 0.439 114 E N 2.631 122.808 120.200 -0.039 0.000 2.179 114 E HA 0.594 4.745 4.350 -0.331 0.000 0.275 114 E C -1.022 175.578 176.600 -0.000 0.000 0.945 114 E CA -0.760 55.660 56.400 0.033 0.000 0.792 114 E CB 1.763 31.546 29.700 0.138 0.000 1.125 114 E HN 0.319 nan 8.360 nan 0.000 0.397 115 L N 1.374 122.615 121.223 0.030 0.000 2.354 115 L HA 0.481 4.622 4.340 -0.331 0.000 0.264 115 L C 0.022 176.951 176.870 0.098 0.000 1.008 115 L CA -0.656 54.182 54.840 -0.004 0.000 0.819 115 L CB 2.141 44.132 42.059 -0.114 0.000 1.339 115 L HN 0.557 nan 8.230 nan 0.000 0.420 116 T N -2.376 112.199 114.554 0.034 0.000 2.908 116 T HA 1.012 5.163 4.350 -0.331 0.000 0.290 116 T C -0.490 174.207 174.700 -0.006 0.000 1.034 116 T CA -0.419 61.703 62.100 0.038 0.000 1.010 116 T CB 2.083 70.933 68.868 -0.030 0.000 1.068 116 T HN 0.838 nan 8.240 nan 0.000 0.481 117 E N 0.595 120.793 120.200 -0.003 0.000 2.390 117 E HA 0.655 4.807 4.350 -0.331 0.000 0.280 117 E C -2.023 174.414 176.600 -0.273 0.000 0.992 117 E CA -1.017 55.259 56.400 -0.207 0.000 0.790 117 E CB 1.670 nan 29.700 nan 0.000 1.248 117 E HN 1.054 nan 8.360 nan 0.000 0.447 118 L N 1.733 122.616 121.223 -0.565 0.000 2.376 118 L HA 0.902 5.043 4.340 -0.331 0.000 0.275 118 L C -1.825 174.651 176.870 -0.656 0.000 0.987 118 L CA -0.860 53.793 54.840 -0.313 0.000 0.828 118 L CB 0.783 42.812 42.059 -0.051 0.000 1.249 118 L HN 0.636 nan 8.230 nan 0.000 0.409 119 F N 4.439 124.456 119.950 0.112 0.000 2.546 119 F HA 0.793 5.123 4.527 -0.329 0.000 0.320 119 F C 0.005 176.045 175.800 0.400 0.000 1.076 119 F CA -0.939 57.164 58.000 0.172 0.000 0.928 119 F CB 2.183 41.250 39.000 0.111 0.000 1.189 119 F HN 0.380 nan 8.300 nan 0.000 0.465 120 V N -0.426 119.785 119.914 0.495 0.000 2.769 120 V HA 0.626 4.547 4.120 -0.331 0.000 0.312 120 V C -0.855 175.226 176.094 -0.021 0.000 1.061 120 V CA -1.121 61.333 62.300 0.257 0.000 0.931 120 V CB 1.722 33.608 31.823 0.105 0.000 1.010 120 V HN 0.811 nan 8.190 nan 0.000 0.433 121 K N 2.693 122.750 120.400 -0.571 0.000 2.130 121 K HA 0.620 4.741 4.320 -0.331 0.000 0.268 121 K C -1.326 174.999 176.600 -0.458 0.000 0.983 121 K CA -0.833 54.840 56.287 -1.023 0.000 0.893 121 K CB 1.404 32.898 32.500 -1.677 0.000 1.066 121 K HN 0.688 nan 8.250 nan 0.000 0.450 122 L N 4.749 125.762 121.223 -0.350 0.000 2.302 122 L HA 0.233 4.374 4.340 -0.331 0.000 0.285 122 L C -0.320 176.442 176.870 -0.181 0.000 1.090 122 L CA -0.076 54.651 54.840 -0.188 0.000 0.866 122 L CB 0.310 42.303 42.059 -0.109 0.000 1.244 122 L HN 0.502 nan 8.230 nan 0.000 0.435 123 N N 2.569 121.173 118.700 -0.160 0.000 2.444 123 N HA 0.306 4.848 4.740 -0.331 0.000 0.271 123 N C -0.748 174.716 175.510 -0.078 0.000 1.069 123 N CA -0.218 52.761 53.050 -0.118 0.000 0.965 123 N CB 2.346 40.770 38.487 -0.106 0.000 1.092 123 N HN 0.116 nan 8.380 nan 0.000 0.476 124 V N 2.645 122.525 119.914 -0.057 0.000 2.326 124 V HA 0.188 4.109 4.120 -0.331 0.000 0.281 124 V C 0.379 176.462 176.094 -0.017 0.000 1.015 124 V CA -0.772 61.502 62.300 -0.043 0.000 0.823 124 V CB 1.174 32.972 31.823 -0.042 0.000 1.009 124 V HN 0.512 nan 8.190 nan 0.000 0.436 125 E N 2.648 122.840 120.200 -0.013 0.000 2.354 125 E HA 0.097 4.248 4.350 -0.331 0.000 0.269 125 E C 0.060 176.678 176.600 0.029 0.000 1.036 125 E CA -0.426 55.978 56.400 0.006 0.000 0.876 125 E CB 1.186 30.887 29.700 0.003 0.000 1.009 125 E HN 0.575 nan 8.360 nan 0.000 0.416 126 D N 2.135 122.558 120.400 0.040 0.000 2.144 126 D HA -0.158 4.283 4.640 -0.331 0.000 0.199 126 D C 1.344 177.688 176.300 0.072 0.000 0.984 126 D CA 1.225 55.263 54.000 0.064 0.000 0.834 126 D CB 0.133 40.966 40.800 0.054 0.000 0.955 126 D HN 0.484 nan 8.370 nan 0.000 0.465 127 E N 0.204 120.435 120.200 0.051 0.000 2.085 127 E HA -0.157 3.994 4.350 -0.331 0.000 0.194 127 E C 1.380 178.014 176.600 0.058 0.000 0.994 127 E CA 0.987 57.417 56.400 0.050 0.000 0.801 127 E CB 0.091 29.811 29.700 0.033 0.000 0.743 127 E HN 0.344 nan 8.360 nan 0.000 0.453 128 D N 0.474 120.901 120.400 0.045 0.000 2.149 128 D HA -0.101 4.341 4.640 -0.331 0.000 0.201 128 D C 2.150 178.491 176.300 0.068 0.000 0.972 128 D CA 0.599 54.622 54.000 0.039 0.000 0.835 128 D CB -0.143 40.660 40.800 0.004 0.000 0.966 128 D HN 0.174 nan 8.370 nan 0.000 0.476 129 L N 0.973 122.248 121.223 0.087 0.000 2.046 129 L HA -0.165 3.976 4.340 -0.331 0.000 0.208 129 L C 2.399 179.441 176.870 0.287 0.000 1.077 129 L CA 1.200 56.132 54.840 0.153 0.000 0.747 129 L CB -0.289 41.897 42.059 0.213 0.000 0.896 129 L HN -0.014 nan 8.230 nan 0.000 0.432 130 E N -0.186 120.158 120.200 0.241 0.000 2.077 130 E HA -0.278 3.873 4.350 -0.331 0.000 0.193 130 E C 2.092 178.805 176.600 0.188 0.000 0.989 130 E CA 1.129 57.673 56.400 0.241 0.000 0.800 130 E CB 0.029 29.817 29.700 0.146 0.000 0.746 130 E HN 0.155 nan 8.360 nan 0.000 0.452 131 K N 0.712 121.188 120.400 0.127 0.000 2.057 131 K HA -0.165 3.957 4.320 -0.331 0.000 0.207 131 K C 1.715 178.353 176.600 0.063 0.000 1.049 131 K CA 1.110 57.444 56.287 0.080 0.000 0.931 131 K CB -0.436 32.100 32.500 0.059 0.000 0.714 131 K HN 0.116 nan 8.250 nan 0.000 0.440 132 F N -1.047 118.851 119.950 -0.087 0.000 2.113 132 F HA -0.112 4.218 4.527 -0.329 0.000 0.297 132 F C 1.569 177.240 175.800 -0.214 0.000 1.103 132 F CA 1.572 59.442 58.000 -0.217 0.000 1.248 132 F CB -0.331 38.435 39.000 -0.389 0.000 0.999 132 F HN 0.097 nan 8.300 nan 0.000 0.475 133 W N 1.144 122.436 121.300 -0.012 0.000 2.363 133 W HA -0.123 4.338 4.660 -0.332 0.000 0.296 133 W C 2.642 179.068 176.519 -0.156 0.000 1.212 133 W CA 1.283 58.558 57.345 -0.117 0.000 1.260 133 W CB -0.319 29.172 29.460 0.052 0.000 1.131 133 W HN -0.043 nan 8.180 nan 0.000 0.530 134 K N 0.525 120.992 120.400 0.111 0.000 2.025 134 K HA -0.213 3.909 4.320 -0.331 0.000 0.207 134 K C 2.045 178.622 176.600 -0.039 0.000 1.049 134 K CA 1.462 57.776 56.287 0.044 0.000 0.933 134 K CB -0.546 31.980 32.500 0.043 0.000 0.714 134 K HN 0.074 nan 8.250 nan 0.000 0.438 135 L N 1.518 122.677 121.223 -0.107 0.000 2.012 135 L HA -0.154 3.987 4.340 -0.331 0.000 0.210 135 L C 2.026 178.778 176.870 -0.198 0.000 1.073 135 L CA 2.074 56.829 54.840 -0.143 0.000 0.748 135 L CB -0.910 41.051 42.059 -0.164 0.000 0.891 135 L HN 0.196 nan 8.230 nan 0.000 0.431 136 T N -0.734 113.606 114.554 -0.357 0.000 2.720 136 T HA -0.170 3.982 4.350 -0.331 0.000 0.268 136 T C 1.749 176.383 174.700 -0.111 0.000 1.037 136 T CA 1.587 63.484 62.100 -0.338 0.000 1.144 136 T CB -0.183 68.321 68.868 -0.607 0.000 0.864 136 T HN 0.286 nan 8.240 nan 0.000 0.444 137 E N 1.057 121.234 120.200 -0.039 0.000 2.106 137 E HA -0.072 4.079 4.350 -0.331 0.000 0.192 137 E C 2.088 178.679 176.600 -0.015 0.000 0.984 137 E CA 0.770 57.174 56.400 0.007 0.000 0.806 137 E CB -0.401 29.319 29.700 0.034 0.000 0.750 137 E HN 0.366 nan 8.360 nan 0.000 0.458 138 D N 0.135 120.516 120.400 -0.031 0.000 2.182 138 D HA -0.123 4.318 4.640 -0.331 0.000 0.201 138 D C 1.119 177.401 176.300 -0.030 0.000 0.986 138 D CA 0.903 54.886 54.000 -0.028 0.000 0.847 138 D CB 0.050 40.830 40.800 -0.033 0.000 0.942 138 D HN 0.009 nan 8.370 nan 0.000 0.467 139 K N -0.124 120.250 120.400 -0.044 0.000 2.458 139 K HA 0.186 4.307 4.320 -0.331 0.000 0.194 139 K C 1.045 177.631 176.600 -0.023 0.000 1.024 139 K CA 0.248 56.513 56.287 -0.037 0.000 1.108 139 K CB 0.121 32.590 32.500 -0.052 0.000 0.846 139 K HN 0.150 nan 8.250 nan 0.000 0.518 140 G N 1.937 110.727 108.800 -0.016 0.000 2.225 140 G HA2 -0.275 3.486 3.960 -0.331 0.000 0.267 140 G HA3 -0.275 3.486 3.960 -0.331 0.000 0.267 140 G C 0.077 174.979 174.900 0.003 0.000 1.024 140 G CA 0.034 45.131 45.100 -0.004 0.000 0.784 140 G HN 0.346 nan 8.290 nan 0.000 0.507 141 I N 0.631 121.202 120.570 0.002 0.000 2.395 141 I HA 0.227 4.198 4.170 -0.331 0.000 0.289 141 I C 0.426 176.574 176.117 0.052 0.000 1.023 141 I CA -0.730 60.582 61.300 0.020 0.000 1.350 141 I CB 1.052 39.054 38.000 0.003 0.000 1.409 141 I HN 0.075 nan 8.210 nan 0.000 0.507 142 D N 5.678 126.111 120.400 0.056 0.000 2.350 142 D HA 0.048 4.490 4.640 -0.331 0.000 0.249 142 D C 1.002 177.371 176.300 0.115 0.000 1.119 142 D CA 0.066 54.106 54.000 0.066 0.000 0.886 142 D CB 1.126 41.953 40.800 0.044 0.000 1.195 142 D HN 0.369 nan 8.370 nan 0.000 0.437 143 K N 2.225 122.698 120.400 0.122 0.000 2.160 143 K HA -0.212 3.909 4.320 -0.331 0.000 0.206 143 K C 1.684 178.382 176.600 0.164 0.000 1.047 143 K CA 1.230 57.628 56.287 0.184 0.000 0.930 143 K CB 0.019 32.544 32.500 0.042 0.000 0.720 143 K HN 0.448 nan 8.250 nan 0.000 0.450 144 K N 0.581 121.037 120.400 0.093 0.000 2.504 144 K HA -0.054 4.067 4.320 -0.331 0.000 0.195 144 K C 0.456 177.102 176.600 0.077 0.000 1.036 144 K CA 0.927 57.257 56.287 0.071 0.000 0.984 144 K CB 0.180 32.703 32.500 0.038 0.000 0.788 144 K HN 0.005 nan 8.250 nan 0.000 0.488 145 N N 1.270 120.028 118.700 0.096 0.000 2.320 145 N HA 0.098 4.639 4.740 -0.331 0.000 0.237 145 N C -1.270 174.312 175.510 0.120 0.000 1.129 145 N CA -0.012 53.090 53.050 0.086 0.000 0.854 145 N CB 1.220 39.747 38.487 0.067 0.000 1.083 145 N HN -0.062 nan 8.380 nan 0.000 0.504 146 V N 0.959 120.970 119.914 0.161 0.000 2.540 146 V HA 0.407 4.328 4.120 -0.331 0.000 0.302 146 V C 0.087 176.269 176.094 0.146 0.000 1.035 146 V CA -0.804 61.620 62.300 0.207 0.000 0.873 146 V CB 2.529 34.557 31.823 0.341 0.000 0.992 146 V HN -0.216 nan 8.190 nan 0.000 0.428 147 V N 3.974 123.959 119.914 0.118 0.000 2.483 147 V HA 0.426 4.348 4.120 -0.331 0.000 0.295 147 V C 0.106 176.185 176.094 -0.025 0.000 1.035 147 V CA -0.741 61.538 62.300 -0.034 0.000 0.896 147 V CB 1.920 33.611 31.823 -0.221 0.000 0.986 147 V HN 0.867 nan 8.190 nan 0.000 0.447 148 N N 3.072 121.714 118.700 -0.097 0.000 2.414 148 N HA 0.283 4.824 4.740 -0.331 0.000 0.256 148 N C -0.043 175.382 175.510 -0.140 0.000 1.029 148 N CA -0.167 52.864 53.050 -0.031 0.000 0.948 148 N CB 0.878 39.358 38.487 -0.012 0.000 1.102 148 N HN 0.502 nan 8.380 nan 0.000 0.496 149 F N 2.358 122.268 119.950 -0.066 0.000 2.765 149 F HA 0.169 4.497 4.527 -0.332 0.000 0.302 149 F C 1.576 177.339 175.800 -0.062 0.000 1.111 149 F CA -0.182 57.782 58.000 -0.060 0.000 1.359 149 F CB 0.356 39.311 39.000 -0.075 0.000 1.097 149 F HN 0.411 nan 8.300 nan 0.000 0.577 150 L N 0.069 121.342 121.223 0.083 0.000 2.202 150 L HA 0.025 4.166 4.340 -0.331 0.000 0.205 150 L C 0.996 177.864 176.870 -0.004 0.000 1.083 150 L CA 1.177 56.033 54.840 0.026 0.000 0.790 150 L CB -0.360 41.703 42.059 0.005 0.000 0.942 150 L HN 0.150 nan 8.230 nan 0.000 0.452 151 E N -0.826 119.364 120.200 -0.016 0.000 2.683 151 E HA 0.372 4.524 4.350 -0.331 0.000 0.224 151 E C -0.683 175.893 176.600 -0.041 0.000 1.046 151 E CA -0.308 56.072 56.400 -0.034 0.000 0.811 151 E CB 0.203 29.875 29.700 -0.047 0.000 1.296 151 E HN 0.118 nan 8.360 nan 0.000 0.421 152 N N 1.649 120.338 118.700 -0.018 0.000 2.425 152 N HA 0.017 4.559 4.740 -0.331 0.000 0.289 152 N C 0.426 175.961 175.510 0.041 0.000 1.074 152 N CA -0.578 52.449 53.050 -0.037 0.000 0.905 152 N CB 1.596 40.010 38.487 -0.122 0.000 1.586 152 N HN 0.451 nan 8.380 nan 0.000 0.490 153 E N 1.791 121.980 120.200 -0.017 0.000 2.085 153 E HA -0.247 3.904 4.350 -0.331 0.000 0.194 153 E C 0.042 176.517 176.600 -0.209 0.000 0.994 153 E CA 0.905 57.271 56.400 -0.057 0.000 0.801 153 E CB -0.212 29.443 29.700 -0.074 0.000 0.743 153 E HN 0.544 nan 8.360 nan 0.000 0.453 154 N N 1.291 119.889 118.700 -0.170 0.000 2.466 154 N HA -0.000 4.541 4.740 -0.331 0.000 0.263 154 N C -1.112 174.293 175.510 -0.175 0.000 1.178 154 N CA -0.258 52.663 53.050 -0.214 0.000 0.983 154 N CB 0.060 38.459 38.487 -0.147 0.000 1.331 154 N HN 0.297 nan 8.380 nan 0.000 0.500 155 H N 1.023 119.971 119.070 -0.204 0.000 2.928 155 H HA 0.606 4.962 4.556 -0.333 0.000 0.371 155 H C -2.936 172.156 175.328 -0.394 0.000 1.186 155 H CA -2.132 53.783 56.048 -0.222 0.000 1.134 155 H CB -0.145 29.513 29.762 -0.174 0.000 1.824 155 H HN 0.184 nan 8.280 nan 0.000 0.554 156 P HA 0.109 nan 4.420 nan 0.000 0.270 156 P C -0.663 176.424 177.300 -0.355 0.000 1.223 156 P CA -0.003 62.944 63.100 -0.255 0.000 0.785 156 P CB 0.402 32.035 31.700 -0.111 0.000 0.923 157 H N 1.872 120.846 119.070 -0.160 0.000 2.467 157 H HA 0.155 4.511 4.556 -0.332 0.000 0.326 157 H C -1.310 173.916 175.328 -0.169 0.000 1.094 157 H CA -1.641 54.223 56.048 -0.307 0.000 1.253 157 H CB 0.824 30.480 29.762 -0.176 0.000 1.439 157 H HN 0.405 nan 8.280 nan 0.000 0.479 158 P HA -0.047 nan 4.420 nan 0.000 0.233 158 P C -0.310 177.075 177.300 0.142 0.000 1.167 158 P CA 0.717 63.767 63.100 -0.082 0.000 0.770 158 P CB 1.266 32.697 31.700 -0.449 0.000 0.837 159 E N 0.000 120.391 120.200 0.318 0.000 2.725 159 E HA 0.000 4.151 4.350 -0.331 0.000 0.291 159 E CA 0.000 56.600 56.400 0.333 0.000 0.976 159 E CB 0.000 29.894 29.700 0.324 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440