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 3nez_1_C DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK THMEGSVNGH EFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLH GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEIKLRL KLKDGGHYDA EVKTTYKAKK PVQLPGAYNA NYKLDITSHN DATA SEQUENCE EDYTIVEQYE RCEGRHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.609 177.584 0.041 0.000 1.274 6 A CA 0.000 52.058 52.037 0.036 0.000 0.836 6 A CB 0.000 19.018 19.000 0.031 0.000 0.831 7 I N -0.147 120.449 120.570 0.044 0.000 2.676 7 I HA 0.306 4.476 4.170 0.001 0.000 0.259 7 I C 0.333 176.426 176.117 -0.040 0.000 1.194 7 I CA 0.891 62.196 61.300 0.008 0.000 1.473 7 I CB -0.175 37.839 38.000 0.023 0.000 1.096 7 I HN 0.235 nan 8.210 nan 0.000 0.443 8 I N 2.852 123.437 120.570 0.024 0.000 2.291 8 I HA 0.232 4.403 4.170 0.001 0.000 0.292 8 I C 0.214 176.420 176.117 0.147 0.000 1.064 8 I CA -0.237 61.061 61.300 -0.003 0.000 1.269 8 I CB 0.432 38.448 38.000 0.026 0.000 1.418 8 I HN 0.139 nan 8.210 nan 0.000 0.485 9 K N 4.545 124.984 120.400 0.066 0.000 2.117 9 K HA 0.187 4.508 4.320 0.001 0.000 0.240 9 K C 0.922 177.684 176.600 0.271 0.000 1.031 9 K CA -0.547 55.826 56.287 0.143 0.000 0.909 9 K CB 0.880 33.436 32.500 0.093 0.000 1.097 9 K HN 0.463 nan 8.250 nan 0.000 0.492 10 E N 0.161 120.514 120.200 0.256 0.000 2.268 10 E HA -0.133 4.218 4.350 0.001 0.000 0.195 10 E C -0.175 176.638 176.600 0.353 0.000 0.995 10 E CA 0.913 57.503 56.400 0.317 0.000 0.836 10 E CB 0.039 29.853 29.700 0.190 0.000 0.763 10 E HN 0.295 nan 8.360 nan 0.000 0.491 11 F N 0.714 120.749 119.950 0.142 0.000 2.529 11 F HA 0.443 4.971 4.527 0.001 0.000 0.320 11 F C -1.093 174.778 175.800 0.119 0.000 1.118 11 F CA -0.968 57.121 58.000 0.149 0.000 0.915 11 F CB 1.226 40.294 39.000 0.113 0.000 1.161 11 F HN -0.326 nan 8.300 nan 0.000 0.445 12 M N 5.939 125.181 119.600 -0.597 0.000 2.433 12 M HA 0.459 4.940 4.480 0.001 0.000 0.290 12 M C -0.845 175.189 176.300 -0.442 0.000 1.173 12 M CA -0.485 54.545 55.300 -0.450 0.000 0.905 12 M CB 2.887 35.364 32.600 -0.204 0.000 1.692 12 M HN 0.696 nan 8.290 nan 0.000 0.462 13 R N 1.529 121.827 120.500 -0.337 0.000 2.674 13 R HA 0.876 5.216 4.340 0.001 0.000 0.266 13 R C -0.908 175.455 176.300 0.106 0.000 1.016 13 R CA -0.526 55.488 56.100 -0.144 0.000 1.062 13 R CB 1.513 31.728 30.300 -0.141 0.000 1.142 13 R HN 0.603 nan 8.270 nan 0.000 0.517 14 F N -1.857 118.103 119.950 0.017 0.000 2.626 14 F HA 0.649 5.176 4.527 0.001 0.000 0.311 14 F C -1.264 174.514 175.800 -0.036 0.000 1.088 14 F CA -1.339 56.635 58.000 -0.044 0.000 0.949 14 F CB 1.473 40.391 39.000 -0.137 0.000 1.322 14 F HN -0.010 nan 8.300 nan 0.000 0.461 15 K N 1.290 121.828 120.400 0.230 0.000 2.316 15 K HA 0.636 4.957 4.320 0.001 0.000 0.251 15 K C -1.227 175.590 176.600 0.362 0.000 0.934 15 K CA -0.650 55.764 56.287 0.213 0.000 0.802 15 K CB 2.079 34.649 32.500 0.117 0.000 1.171 15 K HN 0.938 nan 8.250 nan 0.000 0.426 16 T N 0.537 115.345 114.554 0.424 0.000 2.909 16 T HA 0.401 4.751 4.350 0.001 0.000 0.299 16 T C -1.909 173.055 174.700 0.439 0.000 1.073 16 T CA -0.604 61.803 62.100 0.512 0.000 0.999 16 T CB 0.916 70.228 68.868 0.741 0.000 1.098 16 T HN 0.681 nan 8.240 nan 0.000 0.477 17 H N 3.409 122.661 119.070 0.303 0.000 2.689 17 H HA 0.685 5.241 4.556 0.001 0.000 0.346 17 H C -0.942 174.526 175.328 0.235 0.000 1.037 17 H CA -0.688 55.505 56.048 0.241 0.000 1.234 17 H CB 1.412 31.265 29.762 0.152 0.000 1.572 17 H HN 0.651 nan 8.280 nan 0.000 0.524 18 M N 4.330 123.795 119.600 -0.225 0.000 2.311 18 M HA 0.402 4.883 4.480 0.001 0.000 0.325 18 M C -1.378 174.658 176.300 -0.440 0.000 1.061 18 M CA -0.460 54.733 55.300 -0.178 0.000 0.957 18 M CB 1.416 34.104 32.600 0.148 0.000 1.646 18 M HN 0.723 nan 8.290 nan 0.000 0.434 19 E N 3.083 123.091 120.200 -0.319 0.000 2.171 19 E HA 0.733 5.083 4.350 0.001 0.000 0.271 19 E C -0.443 175.930 176.600 -0.378 0.000 0.916 19 E CA -0.757 55.469 56.400 -0.290 0.000 0.774 19 E CB 2.163 31.807 29.700 -0.092 0.000 1.128 19 E HN 0.894 nan 8.360 nan 0.000 0.403 20 G N 0.773 109.129 108.800 -0.740 0.000 2.682 20 G HA2 0.520 4.480 3.960 0.001 0.000 0.303 20 G HA3 0.520 4.480 3.960 0.001 0.000 0.303 20 G C -1.404 173.098 174.900 -0.664 0.000 1.341 20 G CA -0.552 44.145 45.100 -0.671 0.000 0.784 20 G HN 0.356 nan 8.290 nan 0.000 0.497 21 S N -1.257 114.345 115.700 -0.164 0.000 2.603 21 S HA 0.603 5.073 4.470 0.001 0.000 0.274 21 S C -1.621 173.082 174.600 0.172 0.000 1.168 21 S CA -0.508 57.739 58.200 0.077 0.000 0.963 21 S CB 1.605 64.796 63.200 -0.014 0.000 1.078 21 S HN 1.096 nan 8.310 nan 0.000 0.477 22 V N 4.983 125.027 119.914 0.216 0.000 2.525 22 V HA 0.519 4.639 4.120 0.001 0.000 0.299 22 V C -0.060 176.045 176.094 0.019 0.000 1.034 22 V CA -0.787 61.477 62.300 -0.061 0.000 0.863 22 V CB 1.252 32.617 31.823 -0.763 0.000 0.999 22 V HN 1.058 nan 8.190 nan 0.000 0.423 23 N N 3.846 122.584 118.700 0.063 0.000 2.721 23 N HA -0.214 4.526 4.740 0.001 0.000 0.249 23 N C 1.155 176.728 175.510 0.106 0.000 1.072 23 N CA 1.935 55.041 53.050 0.093 0.000 0.710 23 N CB -0.976 37.569 38.487 0.096 0.000 0.993 23 N HN 1.529 nan 8.380 nan 0.000 0.547 24 G N -1.677 107.179 108.800 0.094 0.000 2.176 24 G HA2 -0.372 3.588 3.960 0.001 0.000 0.253 24 G HA3 -0.372 3.588 3.960 0.001 0.000 0.253 24 G C -0.106 174.878 174.900 0.141 0.000 0.979 24 G CA 0.548 45.699 45.100 0.085 0.000 0.641 24 G HN 0.853 nan 8.290 nan 0.000 0.530 25 H N 1.740 120.898 119.070 0.148 0.000 2.782 25 H HA 0.580 5.137 4.556 0.001 0.000 0.285 25 H C 0.424 175.948 175.328 0.325 0.000 1.093 25 H CA -0.194 55.992 56.048 0.230 0.000 1.410 25 H CB 0.397 30.335 29.762 0.293 0.000 1.439 25 H HN 0.474 nan 8.280 nan 0.000 0.469 26 E N 5.056 125.252 120.200 -0.007 0.000 2.313 26 E HA 0.322 4.672 4.350 0.001 0.000 0.272 26 E C -0.860 175.855 176.600 0.192 0.000 1.038 26 E CA -0.519 55.913 56.400 0.053 0.000 0.863 26 E CB 1.379 31.051 29.700 -0.047 0.000 1.060 26 E HN 0.532 nan 8.360 nan 0.000 0.402 27 F N -1.448 118.567 119.950 0.108 0.000 2.773 27 F HA 0.555 5.082 4.527 0.001 0.000 0.314 27 F C -1.193 174.679 175.800 0.120 0.000 1.160 27 F CA -1.079 57.012 58.000 0.151 0.000 0.920 27 F CB 1.395 40.559 39.000 0.274 0.000 1.323 27 F HN 0.230 nan 8.300 nan 0.000 0.457 28 E N 1.319 121.689 120.200 0.283 0.000 2.367 28 E HA 0.725 5.075 4.350 0.001 0.000 0.273 28 E C -1.611 175.179 176.600 0.315 0.000 0.903 28 E CA -0.902 55.588 56.400 0.150 0.000 0.764 28 E CB 3.505 33.273 29.700 0.113 0.000 1.252 28 E HN 0.615 nan 8.360 nan 0.000 0.446 29 I N 1.447 122.160 120.570 0.238 0.000 2.686 29 I HA 0.292 4.462 4.170 0.001 0.000 0.295 29 I C -0.680 175.556 176.117 0.198 0.000 1.114 29 I CA -0.768 60.705 61.300 0.288 0.000 1.038 29 I CB 2.062 40.340 38.000 0.464 0.000 1.238 29 I HN 0.259 nan 8.210 nan 0.000 0.420 30 E N 3.488 123.810 120.200 0.203 0.000 2.238 30 E HA 0.758 5.109 4.350 0.001 0.000 0.267 30 E C -0.569 176.118 176.600 0.144 0.000 0.887 30 E CA -0.618 55.911 56.400 0.215 0.000 0.769 30 E CB 2.664 32.485 29.700 0.201 0.000 1.187 30 E HN 0.815 nan 8.360 nan 0.000 0.416 31 G N 1.091 109.987 108.800 0.160 0.000 2.690 31 G HA2 0.632 4.592 3.960 0.001 0.000 0.291 31 G HA3 0.632 4.592 3.960 0.001 0.000 0.291 31 G C -1.263 173.685 174.900 0.080 0.000 1.403 31 G CA -0.659 44.499 45.100 0.098 0.000 0.864 31 G HN 0.335 nan 8.290 nan 0.000 0.480 32 E N -0.711 119.461 120.200 -0.046 0.000 2.308 32 E HA 0.626 4.977 4.350 0.001 0.000 0.275 32 E C -0.368 175.954 176.600 -0.464 0.000 0.890 32 E CA -1.023 55.256 56.400 -0.203 0.000 0.754 32 E CB 2.705 32.334 29.700 -0.119 0.000 1.207 32 E HN 0.798 nan 8.360 nan 0.000 0.426 33 G N 1.367 109.544 108.800 -1.037 0.000 2.766 33 G HA2 0.700 4.660 3.960 0.001 0.000 0.288 33 G HA3 0.700 4.660 3.960 0.001 0.000 0.288 33 G C -1.421 173.015 174.900 -0.772 0.000 1.408 33 G CA -0.650 43.713 45.100 -1.229 0.000 0.852 33 G HN 0.598 nan 8.290 nan 0.000 0.487 34 E N -1.651 118.329 120.200 -0.366 0.000 2.388 34 E HA 0.641 4.992 4.350 0.001 0.000 0.281 34 E C -0.564 176.041 176.600 0.008 0.000 1.046 34 E CA -0.756 55.566 56.400 -0.130 0.000 0.825 34 E CB 1.518 31.215 29.700 -0.004 0.000 1.243 34 E HN 1.531 nan 8.360 nan 0.000 0.438 35 G N 0.794 109.663 108.800 0.115 0.000 2.489 35 G HA2 0.428 4.388 3.960 0.001 0.000 0.305 35 G HA3 0.428 4.388 3.960 0.001 0.000 0.305 35 G C -1.557 173.610 174.900 0.444 0.000 1.311 35 G CA -1.047 44.224 45.100 0.285 0.000 0.813 35 G HN 0.367 nan 8.290 nan 0.000 0.480 36 R N 0.658 121.431 120.500 0.455 0.000 2.320 36 R HA 0.329 4.669 4.340 0.001 0.000 0.319 36 R C -2.352 174.134 176.300 0.311 0.000 0.969 36 R CA -1.587 54.738 56.100 0.374 0.000 0.857 36 R CB 2.553 33.049 30.300 0.327 0.000 1.160 36 R HN 0.163 nan 8.270 nan 0.000 0.491 37 P HA -0.068 nan 4.420 nan 0.000 0.219 37 P C 0.514 177.689 177.300 -0.208 0.000 1.150 37 P CA 1.100 64.070 63.100 -0.217 0.000 0.814 37 P CB 0.108 31.450 31.700 -0.598 0.000 0.787 38 Y N -0.489 119.853 120.300 0.070 0.000 2.544 38 Y HA 0.051 4.601 4.550 0.001 0.000 0.286 38 Y C 1.914 177.859 175.900 0.075 0.000 1.141 38 Y CA 0.713 58.852 58.100 0.065 0.000 1.299 38 Y CB -0.472 38.020 38.460 0.053 0.000 1.030 38 Y HN 0.046 nan 8.280 nan 0.000 0.543 39 E N -0.850 119.479 120.200 0.215 0.000 2.472 39 E HA 0.176 4.527 4.350 0.001 0.000 0.196 39 E C 1.320 177.989 176.600 0.116 0.000 1.033 39 E CA 0.408 56.904 56.400 0.160 0.000 0.886 39 E CB 0.394 30.199 29.700 0.175 0.000 0.944 39 E HN 0.412 nan 8.360 nan 0.000 0.492 40 G N 2.465 111.332 108.800 0.112 0.000 2.182 40 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 40 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 40 G C 0.232 175.161 174.900 0.049 0.000 1.042 40 G CA 0.621 45.755 45.100 0.056 0.000 0.775 40 G HN 0.302 nan 8.290 nan 0.000 0.501 41 T N -2.584 112.049 114.554 0.131 0.000 2.876 41 T HA 0.794 5.144 4.350 0.001 0.000 0.289 41 T C -0.669 174.098 174.700 0.112 0.000 1.014 41 T CA 0.142 62.290 62.100 0.080 0.000 0.986 41 T CB 2.545 71.545 68.868 0.220 0.000 1.021 41 T HN 1.417 nan 8.240 nan 0.000 0.458 42 Q N 0.315 120.105 119.800 -0.016 0.000 2.578 42 Q HA 0.662 5.002 4.340 0.001 0.000 0.284 42 Q C -1.594 174.478 176.000 0.119 0.000 0.960 42 Q CA -1.178 54.618 55.803 -0.011 0.000 0.809 42 Q CB 1.703 30.241 28.738 -0.332 0.000 1.462 42 Q HN 0.849 nan 8.270 nan 0.000 0.392 43 T N -1.513 113.143 114.554 0.170 0.000 2.906 43 T HA 0.943 5.294 4.350 0.001 0.000 0.295 43 T C -0.828 173.945 174.700 0.121 0.000 1.061 43 T CA -0.293 61.938 62.100 0.218 0.000 1.000 43 T CB 1.893 70.893 68.868 0.219 0.000 1.103 43 T HN 1.038 nan 8.240 nan 0.000 0.486 44 A N 1.559 124.465 122.820 0.142 0.000 2.572 44 A HA 0.818 5.138 4.320 0.001 0.000 0.295 44 A C -1.017 176.592 177.584 0.042 0.000 1.072 44 A CA -1.012 51.063 52.037 0.064 0.000 0.691 44 A CB 1.852 21.007 19.000 0.258 0.000 1.291 44 A HN 0.939 nan 8.150 nan 0.000 0.404 45 K N 2.066 122.451 120.400 -0.026 0.000 2.358 45 K HA 0.599 4.919 4.320 0.001 0.000 0.260 45 K C -1.571 174.999 176.600 -0.050 0.000 0.956 45 K CA -0.598 55.666 56.287 -0.038 0.000 0.834 45 K CB 0.810 33.283 32.500 -0.044 0.000 1.102 45 K HN 0.538 nan 8.250 nan 0.000 0.431 46 L N 3.718 124.897 121.223 -0.073 0.000 2.346 46 L HA 0.531 4.871 4.340 0.001 0.000 0.274 46 L C -0.433 176.414 176.870 -0.039 0.000 1.007 46 L CA -0.695 54.102 54.840 -0.073 0.000 0.818 46 L CB 1.461 43.458 42.059 -0.102 0.000 1.284 46 L HN 0.638 nan 8.230 nan 0.000 0.424 47 K N 1.790 122.208 120.400 0.030 0.000 2.397 47 K HA 0.540 4.860 4.320 0.001 0.000 0.253 47 K C -0.938 175.746 176.600 0.141 0.000 0.932 47 K CA -0.829 55.491 56.287 0.056 0.000 0.795 47 K CB 2.861 35.388 32.500 0.045 0.000 1.159 47 K HN 0.196 nan 8.250 nan 0.000 0.424 48 V N 3.142 123.151 119.914 0.159 0.000 2.446 48 V HA -0.020 4.101 4.120 0.001 0.000 0.276 48 V C 1.258 177.452 176.094 0.168 0.000 1.030 48 V CA 0.386 62.815 62.300 0.215 0.000 1.033 48 V CB 0.416 32.358 31.823 0.198 0.000 0.993 48 V HN 1.017 nan 8.190 nan 0.000 0.477 49 T N 1.311 115.979 114.554 0.189 0.000 3.022 49 T HA 0.239 4.589 4.350 0.001 0.000 0.250 49 T C 0.403 175.193 174.700 0.149 0.000 1.060 49 T CA -0.137 62.053 62.100 0.150 0.000 1.013 49 T CB 0.279 69.241 68.868 0.155 0.000 0.982 49 T HN 0.499 nan 8.240 nan 0.000 0.508 50 K N -0.177 120.334 120.400 0.185 0.000 2.550 50 K HA 0.500 4.820 4.320 0.001 0.000 0.252 50 K C 0.458 177.190 176.600 0.220 0.000 0.943 50 K CA 0.004 56.390 56.287 0.164 0.000 0.806 50 K CB 1.207 33.791 32.500 0.139 0.000 1.289 50 K HN 0.178 nan 8.250 nan 0.000 0.435 51 G N 1.749 110.659 108.800 0.183 0.000 2.159 51 G HA2 -0.216 3.745 3.960 0.001 0.000 0.256 51 G HA3 -0.216 3.745 3.960 0.001 0.000 0.256 51 G C 0.330 175.434 174.900 0.339 0.000 0.977 51 G CA -0.049 45.198 45.100 0.245 0.000 0.652 51 G HN 0.913 nan 8.290 nan 0.000 0.531 52 G N 0.519 109.446 108.800 0.211 0.000 2.503 52 G HA2 0.633 4.593 3.960 0.001 0.000 0.257 52 G HA3 0.633 4.593 3.960 0.001 0.000 0.257 52 G C -1.047 173.914 174.900 0.101 0.000 1.214 52 G CA -0.197 44.984 45.100 0.135 0.000 0.839 52 G HN 0.355 nan 8.290 nan 0.000 0.559 53 P HA 0.290 nan 4.420 nan 0.000 0.277 53 P C -0.294 176.923 177.300 -0.138 0.000 1.240 53 P CA -0.494 62.591 63.100 -0.025 0.000 0.798 53 P CB 1.296 32.974 31.700 -0.036 0.000 0.979 54 L N 3.519 124.566 121.223 -0.293 0.000 2.349 54 L HA 0.221 4.562 4.340 0.001 0.000 0.275 54 L C -1.280 175.194 176.870 -0.661 0.000 1.115 54 L CA -1.556 52.877 54.840 -0.679 0.000 0.820 54 L CB 0.637 42.046 42.059 -1.083 0.000 1.135 54 L HN 0.297 nan 8.230 nan 0.000 0.445 55 P HA 0.093 nan 4.420 nan 0.000 0.249 55 P C -0.909 176.263 177.300 -0.214 0.000 1.544 55 P CA 0.166 63.063 63.100 -0.338 0.000 0.932 55 P CB -0.335 31.238 31.700 -0.211 0.000 1.524 56 F N -2.959 116.814 119.950 -0.295 0.000 2.686 56 F HA 0.753 5.281 4.527 0.001 0.000 0.311 56 F C -0.936 174.670 175.800 -0.325 0.000 1.128 56 F CA -2.373 55.434 58.000 -0.321 0.000 0.946 56 F CB 0.378 39.153 39.000 -0.376 0.000 1.336 56 F HN -0.175 nan 8.300 nan 0.000 0.457 57 A N 2.740 125.503 122.820 -0.096 0.000 2.545 57 A HA 0.026 4.346 4.320 0.001 0.000 0.253 57 A C 0.827 178.346 177.584 -0.108 0.000 1.074 57 A CA -0.061 51.856 52.037 -0.199 0.000 0.760 57 A CB -0.401 18.471 19.000 -0.212 0.000 1.005 57 A HN 1.070 nan 8.150 nan 0.000 0.506 58 W N 2.705 123.753 121.300 -0.421 0.000 2.331 58 W HA -0.191 4.469 4.660 0.001 0.000 0.291 58 W C 0.330 176.856 176.519 0.012 0.000 1.214 58 W CA 2.114 59.328 57.345 -0.217 0.000 1.228 58 W CB -0.049 29.246 29.460 -0.274 0.000 1.135 58 W HN 0.835 nan 8.180 nan 0.000 0.537 59 D N 0.955 121.379 120.400 0.040 0.000 2.221 59 D HA -0.206 4.434 4.640 0.001 0.000 0.204 59 D C 1.989 178.472 176.300 0.304 0.000 0.982 59 D CA 1.926 55.990 54.000 0.107 0.000 0.857 59 D CB -0.548 40.107 40.800 -0.242 0.000 0.934 59 D HN 0.501 nan 8.370 nan 0.000 0.475 60 I N -2.361 118.309 120.570 0.167 0.000 2.830 60 I HA -0.089 4.082 4.170 0.001 0.000 0.263 60 I C 1.836 178.045 176.117 0.154 0.000 1.230 60 I CA 0.777 62.255 61.300 0.297 0.000 1.480 60 I CB -0.206 37.827 38.000 0.055 0.000 1.095 60 I HN -0.111 nan 8.210 nan 0.000 0.455 61 L N 1.087 122.261 121.223 -0.082 0.000 2.354 61 L HA 0.028 4.368 4.340 0.001 0.000 0.212 61 L C 2.864 179.649 176.870 -0.142 0.000 1.091 61 L CA 0.909 55.609 54.840 -0.234 0.000 0.828 61 L CB -0.487 41.261 42.059 -0.517 0.000 0.973 61 L HN 0.385 nan 8.230 nan 0.000 0.461 62 S N 0.608 116.324 115.700 0.028 0.000 2.383 62 S HA -0.078 4.393 4.470 0.001 0.000 0.229 62 S C -0.658 174.090 174.600 0.247 0.000 1.030 62 S CA 0.858 59.277 58.200 0.365 0.000 1.002 62 S CB -1.740 61.802 63.200 0.571 0.000 0.829 62 S HN 0.244 nan 8.310 nan 0.000 0.467 63 P HA 0.085 nan 4.420 nan 0.000 0.237 63 P C 0.945 178.171 177.300 -0.124 0.000 1.178 63 P CA 0.639 63.651 63.100 -0.146 0.000 0.766 63 P CB -0.078 31.383 31.700 -0.398 0.000 0.876 64 Q N -1.497 118.228 119.800 -0.125 0.000 2.425 64 Q HA 0.140 4.480 4.340 0.001 0.000 0.204 64 Q C 0.614 176.490 176.000 -0.207 0.000 0.933 64 Q CA 0.439 56.163 55.803 -0.131 0.000 0.939 64 Q CB -0.279 28.281 28.738 -0.297 0.000 1.044 64 Q HN 0.336 nan 8.270 nan 0.000 0.513 70 K N 0.998 121.448 120.400 0.083 0.000 2.439 70 K HA 0.153 4.474 4.320 0.001 0.000 0.197 70 K C 1.992 178.579 176.600 -0.021 0.000 1.041 70 K CA 0.965 57.244 56.287 -0.014 0.000 0.970 70 K CB -0.303 32.068 32.500 -0.216 0.000 0.773 70 K HN 0.640 nan 8.250 nan 0.000 0.479 71 A N 0.211 123.048 122.820 0.028 0.000 2.125 71 A HA -0.145 4.175 4.320 0.001 0.000 0.219 71 A C 0.661 178.075 177.584 -0.283 0.000 1.156 71 A CA 0.968 52.891 52.037 -0.190 0.000 0.671 71 A CB -0.432 18.176 19.000 -0.654 0.000 0.794 71 A HN 0.238 nan 8.150 nan 0.000 0.459 72 Y N -0.299 119.937 120.300 -0.106 0.000 2.897 72 Y HA 0.423 4.974 4.550 0.001 0.000 0.372 72 Y C -0.140 175.710 175.900 -0.083 0.000 1.034 72 Y CA -0.625 57.435 58.100 -0.067 0.000 1.627 72 Y CB 0.021 38.483 38.460 0.003 0.000 1.474 72 Y HN -0.041 nan 8.280 nan 0.000 0.517 73 V N 1.112 121.037 119.914 0.018 0.000 2.459 73 V HA 0.244 4.364 4.120 0.001 0.000 0.295 73 V C 0.009 176.110 176.094 0.012 0.000 1.029 73 V CA -1.572 60.700 62.300 -0.047 0.000 0.874 73 V CB 1.879 33.654 31.823 -0.080 0.000 0.985 73 V HN 0.238 nan 8.190 nan 0.000 0.438 74 K N 3.518 123.882 120.400 -0.059 0.000 2.339 74 K HA 0.314 4.634 4.320 0.001 0.000 0.286 74 K C -0.815 175.723 176.600 -0.102 0.000 1.050 74 K CA -0.088 56.197 56.287 -0.003 0.000 0.956 74 K CB 0.240 32.737 32.500 -0.005 0.000 0.990 74 K HN 0.789 nan 8.250 nan 0.000 0.475 75 H N 3.468 122.506 119.070 -0.054 0.000 2.524 75 H HA 0.356 4.912 4.556 0.001 0.000 0.353 75 H C -2.132 173.155 175.328 -0.069 0.000 1.136 75 H CA -1.741 54.241 56.048 -0.110 0.000 1.193 75 H CB 1.276 30.945 29.762 -0.156 0.000 1.558 75 H HN 0.614 nan 8.280 nan 0.000 0.515 76 P HA 0.093 nan 4.420 nan 0.000 0.272 76 P C 0.328 177.646 177.300 0.029 0.000 1.230 76 P CA -0.319 62.789 63.100 0.013 0.000 0.788 76 P CB 0.754 32.452 31.700 -0.004 0.000 0.949 77 A N 1.944 124.787 122.820 0.038 0.000 1.978 77 A HA -0.190 4.131 4.320 0.001 0.000 0.220 77 A C 1.489 179.087 177.584 0.023 0.000 1.170 77 A CA 1.948 54.005 52.037 0.032 0.000 0.636 77 A CB -1.141 17.876 19.000 0.029 0.000 0.810 77 A HN 0.701 nan 8.150 nan 0.000 0.448 78 D N -0.776 119.650 120.400 0.044 0.000 2.328 78 D HA 0.095 4.735 4.640 0.001 0.000 0.226 78 D C 0.188 176.509 176.300 0.034 0.000 1.066 78 D CA 0.018 54.056 54.000 0.063 0.000 0.861 78 D CB -0.304 40.567 40.800 0.119 0.000 0.912 78 D HN 0.441 nan 8.370 nan 0.000 0.521 79 I N 1.440 121.973 120.570 -0.061 0.000 2.390 79 I HA 0.247 4.418 4.170 0.001 0.000 0.283 79 I C -2.416 173.600 176.117 -0.169 0.000 1.016 79 I CA -2.351 58.836 61.300 -0.188 0.000 1.151 79 I CB 1.797 39.536 38.000 -0.435 0.000 1.293 79 I HN -0.374 nan 8.210 nan 0.000 0.458 80 P HA -0.058 nan 4.420 nan 0.000 0.262 80 P C -0.424 176.721 177.300 -0.258 0.000 1.182 80 P CA 0.019 63.041 63.100 -0.129 0.000 0.761 80 P CB 0.530 32.200 31.700 -0.050 0.000 0.795 81 D N 2.513 122.721 120.400 -0.321 0.000 2.741 81 D HA -0.000 4.640 4.640 0.001 0.000 0.233 81 D C 0.985 177.127 176.300 -0.263 0.000 1.160 81 D CA -0.491 53.164 54.000 -0.574 0.000 1.003 81 D CB -0.521 39.960 40.800 -0.531 0.000 1.064 81 D HN 0.312 nan 8.370 nan 0.000 0.503 82 Y N 2.035 122.157 120.300 -0.296 0.000 2.096 82 Y HA -0.310 4.241 4.550 0.001 0.000 0.278 82 Y C 1.587 177.350 175.900 -0.230 0.000 1.192 82 Y CA 1.916 59.895 58.100 -0.202 0.000 1.143 82 Y CB -0.097 38.266 38.460 -0.161 0.000 0.963 82 Y HN 0.319 nan 8.280 nan 0.000 0.505 83 L N -0.319 120.697 121.223 -0.346 0.000 2.156 83 L HA -0.167 4.173 4.340 0.001 0.000 0.208 83 L C 2.496 179.260 176.870 -0.176 0.000 1.095 83 L CA 1.345 55.849 54.840 -0.561 0.000 0.770 83 L CB -0.551 40.999 42.059 -0.849 0.000 0.914 83 L HN 0.112 nan 8.230 nan 0.000 0.439 84 K N 0.470 120.819 120.400 -0.085 0.000 2.057 84 K HA -0.105 4.216 4.320 0.001 0.000 0.206 84 K C 2.028 178.728 176.600 0.167 0.000 1.050 84 K CA 1.162 57.514 56.287 0.108 0.000 0.935 84 K CB -0.143 32.322 32.500 -0.059 0.000 0.715 84 K HN 0.256 nan 8.250 nan 0.000 0.439 85 L N 1.186 122.399 121.223 -0.017 0.000 2.465 85 L HA -0.098 4.243 4.340 0.001 0.000 0.224 85 L C 2.250 179.076 176.870 -0.074 0.000 1.145 85 L CA 0.661 55.490 54.840 -0.018 0.000 0.834 85 L CB -0.306 41.722 42.059 -0.051 0.000 0.944 85 L HN 0.212 nan 8.230 nan 0.000 0.451 86 S N -0.816 114.761 115.700 -0.206 0.000 2.515 86 S HA -0.013 4.457 4.470 0.001 0.000 0.231 86 S C 0.646 175.079 174.600 -0.279 0.000 0.987 86 S CA -0.081 57.930 58.200 -0.314 0.000 0.936 86 S CB -0.438 62.473 63.200 -0.481 0.000 0.766 86 S HN 0.132 nan 8.310 nan 0.000 0.528 87 F N 2.645 122.633 119.950 0.064 0.000 2.380 87 F HA 0.381 4.908 4.527 0.001 0.000 0.325 87 F C -0.960 174.878 175.800 0.063 0.000 1.136 87 F CA -2.125 55.941 58.000 0.109 0.000 1.171 87 F CB 0.645 39.758 39.000 0.188 0.000 1.230 87 F HN -0.052 nan 8.300 nan 0.000 0.554 88 P HA -0.003 nan 4.420 nan 0.000 0.245 88 P C 0.410 177.883 177.300 0.288 0.000 1.206 88 P CA 0.815 64.133 63.100 0.363 0.000 0.781 88 P CB 0.233 32.043 31.700 0.185 0.000 0.994 89 E N 0.601 120.862 120.200 0.101 0.000 2.051 89 E HA 0.143 4.494 4.350 0.001 0.000 0.192 89 E C 1.498 178.062 176.600 -0.060 0.000 0.991 89 E CA 1.425 57.838 56.400 0.021 0.000 0.799 89 E CB -0.787 28.899 29.700 -0.023 0.000 0.748 89 E HN 0.324 nan 8.360 nan 0.000 0.449 90 G N -0.304 108.300 108.800 -0.327 0.000 2.451 90 G HA2 -0.005 3.956 3.960 0.001 0.000 0.208 90 G HA3 -0.005 3.956 3.960 0.001 0.000 0.208 90 G C -0.773 173.935 174.900 -0.318 0.000 1.248 90 G CA -0.505 44.165 45.100 -0.717 0.000 0.989 90 G HN 0.463 nan 8.290 nan 0.000 0.559 91 F N -1.435 118.311 119.950 -0.340 0.000 2.686 91 F HA 0.900 5.427 4.527 0.001 0.000 0.311 91 F C -0.778 175.006 175.800 -0.028 0.000 1.128 91 F CA -1.361 56.537 58.000 -0.169 0.000 0.946 91 F CB 1.439 40.330 39.000 -0.181 0.000 1.336 91 F HN 0.605 nan 8.300 nan 0.000 0.457 92 K N 2.010 122.496 120.400 0.142 0.000 2.318 92 K HA 0.485 4.805 4.320 0.001 0.000 0.249 92 K C -1.687 175.072 176.600 0.265 0.000 0.942 92 K CA -0.762 55.532 56.287 0.013 0.000 0.808 92 K CB 2.556 35.041 32.500 -0.026 0.000 1.189 92 K HN 0.817 nan 8.250 nan 0.000 0.428 93 W N 1.138 122.438 121.300 0.001 0.000 3.033 93 W HA 0.580 5.240 4.660 0.001 0.000 0.336 93 W C -1.223 175.191 176.519 -0.175 0.000 1.173 93 W CA -0.809 56.486 57.345 -0.084 0.000 1.185 93 W CB 0.953 30.349 29.460 -0.107 0.000 1.425 93 W HN 0.418 nan 8.180 nan 0.000 0.536 94 E N 1.950 122.216 120.200 0.110 0.000 2.256 94 E HA 0.533 4.883 4.350 0.001 0.000 0.268 94 E C -1.064 175.555 176.600 0.032 0.000 0.877 94 E CA -0.829 55.576 56.400 0.007 0.000 0.757 94 E CB 3.170 32.829 29.700 -0.069 0.000 1.183 94 E HN 0.440 nan 8.360 nan 0.000 0.418 95 R N 1.748 122.287 120.500 0.065 0.000 2.744 95 R HA 0.760 5.101 4.340 0.001 0.000 0.279 95 R C -1.699 174.585 176.300 -0.027 0.000 0.977 95 R CA -0.929 55.178 56.100 0.012 0.000 0.906 95 R CB 1.876 32.255 30.300 0.132 0.000 1.197 95 R HN 0.413 nan 8.270 nan 0.000 0.463 96 V N 5.579 125.454 119.914 -0.065 0.000 2.604 96 V HA 0.544 4.664 4.120 0.001 0.000 0.305 96 V C -0.957 175.080 176.094 -0.096 0.000 1.043 96 V CA -0.710 61.555 62.300 -0.057 0.000 0.888 96 V CB 1.896 33.685 31.823 -0.056 0.000 0.995 96 V HN 0.830 nan 8.190 nan 0.000 0.429 97 M N 6.700 126.253 119.600 -0.078 0.000 2.125 97 M HA 0.548 5.028 4.480 0.001 0.000 0.321 97 M C -0.857 175.327 176.300 -0.194 0.000 0.983 97 M CA -0.414 54.763 55.300 -0.206 0.000 0.934 97 M CB 1.511 33.971 32.600 -0.233 0.000 1.542 97 M HN 0.497 nan 8.290 nan 0.000 0.424 98 N N 3.415 121.961 118.700 -0.255 0.000 2.457 98 N HA 0.426 5.167 4.740 0.001 0.000 0.250 98 N C -1.286 174.079 175.510 -0.241 0.000 0.982 98 N CA -0.036 52.921 53.050 -0.154 0.000 0.941 98 N CB 0.885 39.305 38.487 -0.112 0.000 1.120 98 N HN 0.419 nan 8.380 nan 0.000 0.505 99 F N 0.827 120.719 119.950 -0.096 0.000 2.371 99 F HA 0.119 4.647 4.527 0.001 0.000 0.329 99 F C 2.153 177.870 175.800 -0.138 0.000 1.107 99 F CA -0.644 57.268 58.000 -0.146 0.000 1.137 99 F CB 1.084 40.061 39.000 -0.038 0.000 1.214 99 F HN 0.482 nan 8.300 nan 0.000 0.536 100 E N -0.043 120.143 120.200 -0.022 0.000 2.204 100 E HA -0.224 4.126 4.350 0.001 0.000 0.195 100 E C 0.599 177.260 176.600 0.101 0.000 0.990 100 E CA 1.604 58.015 56.400 0.018 0.000 0.821 100 E CB -0.396 29.309 29.700 0.008 0.000 0.750 100 E HN 0.691 nan 8.360 nan 0.000 0.477 101 D N -0.570 119.953 120.400 0.204 0.000 2.342 101 D HA 0.129 4.769 4.640 0.001 0.000 0.221 101 D C 1.255 177.603 176.300 0.080 0.000 1.101 101 D CA 0.413 54.517 54.000 0.173 0.000 0.837 101 D CB 0.602 41.554 40.800 0.253 0.000 0.938 101 D HN 0.369 nan 8.370 nan 0.000 0.508 102 G N -0.797 108.026 108.800 0.038 0.000 2.213 102 G HA2 -0.152 3.808 3.960 0.001 0.000 0.226 102 G HA3 -0.152 3.808 3.960 0.001 0.000 0.226 102 G C 0.690 175.493 174.900 -0.162 0.000 0.992 102 G CA -0.152 44.924 45.100 -0.040 0.000 0.632 102 G HN 0.757 nan 8.290 nan 0.000 0.511 103 G N -0.520 108.101 108.800 -0.298 0.000 2.491 103 G HA2 0.573 4.534 3.960 0.001 0.000 0.242 103 G HA3 0.573 4.534 3.960 0.001 0.000 0.242 103 G C -0.300 174.314 174.900 -0.477 0.000 1.266 103 G CA 0.609 45.099 45.100 -1.018 0.000 0.844 103 G HN 1.113 nan 8.290 nan 0.000 0.571 104 V N 1.684 121.324 119.914 -0.457 0.000 2.760 104 V HA 0.479 4.600 4.120 0.001 0.000 0.309 104 V C -0.444 175.730 176.094 0.133 0.000 1.077 104 V CA -0.666 61.625 62.300 -0.015 0.000 0.910 104 V CB 2.134 33.935 31.823 -0.036 0.000 1.008 104 V HN 0.590 nan 8.190 nan 0.000 0.424 105 V N 3.265 123.339 119.914 0.267 0.000 2.540 105 V HA 0.695 4.816 4.120 0.001 0.000 0.302 105 V C 0.064 176.229 176.094 0.118 0.000 1.035 105 V CA -0.403 62.047 62.300 0.251 0.000 0.873 105 V CB 2.394 34.434 31.823 0.362 0.000 0.992 105 V HN 1.046 nan 8.190 nan 0.000 0.428 106 T N 1.871 116.466 114.554 0.068 0.000 2.885 106 T HA 0.878 5.228 4.350 0.001 0.000 0.285 106 T C -0.834 173.817 174.700 -0.082 0.000 1.019 106 T CA -0.738 61.351 62.100 -0.018 0.000 1.010 106 T CB 1.864 70.700 68.868 -0.053 0.000 1.022 106 T HN 0.390 nan 8.240 nan 0.000 0.466 107 V N 2.069 121.923 119.914 -0.099 0.000 2.760 107 V HA 0.768 4.888 4.120 0.001 0.000 0.309 107 V C 0.087 176.020 176.094 -0.268 0.000 1.077 107 V CA -0.952 61.243 62.300 -0.175 0.000 0.910 107 V CB 2.017 33.803 31.823 -0.062 0.000 1.008 107 V HN 1.285 nan 8.190 nan 0.000 0.424 108 T N 0.895 115.219 114.554 -0.384 0.000 2.863 108 T HA 0.757 5.107 4.350 0.001 0.000 0.285 108 T C -0.922 173.392 174.700 -0.643 0.000 1.009 108 T CA -0.678 61.161 62.100 -0.434 0.000 0.989 108 T CB 2.355 71.044 68.868 -0.298 0.000 1.004 108 T HN 0.640 nan 8.240 nan 0.000 0.455 109 Q N 1.440 120.725 119.800 -0.857 0.000 2.359 109 Q HA 0.336 4.677 4.340 0.001 0.000 0.274 109 Q C -2.039 173.585 176.000 -0.626 0.000 1.074 109 Q CA -0.512 54.713 55.803 -0.964 0.000 0.810 109 Q CB 2.757 30.317 28.738 -1.964 0.000 1.342 109 Q HN 0.921 nan 8.270 nan 0.000 0.427 110 D N 1.088 121.243 120.400 -0.408 0.000 2.505 110 D HA 0.450 5.090 4.640 0.001 0.000 0.249 110 D C -1.379 174.803 176.300 -0.197 0.000 1.082 110 D CA -0.158 53.680 54.000 -0.270 0.000 0.839 110 D CB 1.721 42.430 40.800 -0.152 0.000 1.317 110 D HN 0.354 nan 8.370 nan 0.000 0.497 111 S N 1.468 117.003 115.700 -0.275 0.000 2.519 111 S HA 0.625 5.095 4.470 0.001 0.000 0.309 111 S C -0.772 173.888 174.600 0.099 0.000 1.100 111 S CA -0.594 57.560 58.200 -0.077 0.000 1.059 111 S CB 1.647 64.514 63.200 -0.554 0.000 1.008 111 S HN 0.405 nan 8.310 nan 0.000 0.478 112 S N 1.753 117.653 115.700 0.334 0.000 2.661 112 S HA 0.727 5.197 4.470 0.001 0.000 0.285 112 S C -1.636 173.266 174.600 0.503 0.000 1.138 112 S CA -0.704 57.727 58.200 0.386 0.000 0.855 112 S CB 1.538 64.846 63.200 0.179 0.000 1.136 112 S HN 0.539 nan 8.310 nan 0.000 0.484 113 L N 2.097 123.568 121.223 0.413 0.000 2.376 113 L HA 0.602 4.942 4.340 0.001 0.000 0.275 113 L C -1.385 175.537 176.870 0.087 0.000 0.987 113 L CA 0.082 55.032 54.840 0.183 0.000 0.828 113 L CB 1.176 43.324 42.059 0.147 0.000 1.249 113 L HN 0.718 nan 8.230 nan 0.000 0.409 114 Q N 3.552 123.361 119.800 0.015 0.000 2.305 114 Q HA 0.432 4.773 4.340 0.001 0.000 0.271 114 Q C -0.943 175.042 176.000 -0.026 0.000 1.046 114 Q CA -0.739 55.070 55.803 0.009 0.000 0.798 114 Q CB 2.001 30.756 28.738 0.027 0.000 1.286 114 Q HN 0.671 nan 8.270 nan 0.000 0.435 115 D N 1.373 121.760 120.400 -0.022 0.000 2.811 115 D HA -0.198 4.442 4.640 0.001 0.000 0.231 115 D C 0.740 177.006 176.300 -0.057 0.000 1.157 115 D CA 1.996 55.979 54.000 -0.029 0.000 0.716 115 D CB -1.169 39.621 40.800 -0.017 0.000 1.077 115 D HN 1.079 nan 8.370 nan 0.000 0.428 116 G N -0.814 107.931 108.800 -0.093 0.000 2.148 116 G HA2 -0.335 3.625 3.960 0.001 0.000 0.254 116 G HA3 -0.335 3.625 3.960 0.001 0.000 0.254 116 G C 0.027 174.783 174.900 -0.239 0.000 0.981 116 G CA 0.576 45.588 45.100 -0.148 0.000 0.670 116 G HN 0.507 nan 8.290 nan 0.000 0.528 117 E N -1.024 119.034 120.200 -0.236 0.000 2.293 117 E HA 0.553 4.903 4.350 0.001 0.000 0.270 117 E C -0.335 176.099 176.600 -0.277 0.000 0.879 117 E CA -1.049 55.195 56.400 -0.260 0.000 0.756 117 E CB 1.322 30.962 29.700 -0.101 0.000 1.208 117 E HN 0.139 nan 8.360 nan 0.000 0.428 118 F N 2.155 122.028 119.950 -0.128 0.000 2.518 118 F HA 0.144 4.671 4.527 0.001 0.000 0.359 118 F C 0.597 176.249 175.800 -0.247 0.000 1.118 118 F CA -0.169 57.697 58.000 -0.224 0.000 1.287 118 F CB 0.510 39.298 39.000 -0.353 0.000 1.132 118 F HN 0.138 nan 8.300 nan 0.000 0.587 119 I N 3.910 124.499 120.570 0.032 0.000 2.447 119 I HA 0.243 4.414 4.170 0.001 0.000 0.287 119 I C -1.018 175.170 176.117 0.119 0.000 1.023 119 I CA -0.920 60.399 61.300 0.033 0.000 1.083 119 I CB 1.241 39.295 38.000 0.091 0.000 1.245 119 I HN 0.404 nan 8.210 nan 0.000 0.434 120 Y N 4.609 125.015 120.300 0.176 0.000 2.393 120 Y HA 0.519 5.069 4.550 0.001 0.000 0.341 120 Y C 0.142 176.100 175.900 0.095 0.000 0.988 120 Y CA -1.377 56.776 58.100 0.087 0.000 1.078 120 Y CB 1.708 40.215 38.460 0.079 0.000 1.203 120 Y HN 0.324 nan 8.280 nan 0.000 0.453 121 K N 2.881 123.382 120.400 0.168 0.000 2.463 121 K HA 0.729 5.049 4.320 0.001 0.000 0.255 121 K C -1.485 175.082 176.600 -0.055 0.000 0.942 121 K CA -0.726 55.621 56.287 0.101 0.000 0.814 121 K CB 2.377 34.910 32.500 0.054 0.000 1.122 121 K HN 0.374 nan 8.250 nan 0.000 0.425 122 V N 2.519 122.405 119.914 -0.046 0.000 2.735 122 V HA 0.471 4.591 4.120 0.001 0.000 0.310 122 V C -0.661 175.331 176.094 -0.170 0.000 1.061 122 V CA -1.022 61.157 62.300 -0.202 0.000 0.913 122 V CB 1.992 33.690 31.823 -0.208 0.000 1.005 122 V HN 0.668 nan 8.190 nan 0.000 0.428 123 K N 3.664 123.921 120.400 -0.238 0.000 2.443 123 K HA 0.762 5.083 4.320 0.001 0.000 0.252 123 K C -1.559 174.895 176.600 -0.244 0.000 0.933 123 K CA -0.581 55.580 56.287 -0.209 0.000 0.792 123 K CB 2.832 35.216 32.500 -0.194 0.000 1.185 123 K HN 0.576 nan 8.250 nan 0.000 0.425 124 L N 2.681 123.792 121.223 -0.186 0.000 2.436 124 L HA 0.457 4.797 4.340 0.001 0.000 0.268 124 L C -1.430 175.461 176.870 0.035 0.000 0.974 124 L CA -0.475 54.294 54.840 -0.118 0.000 0.826 124 L CB 1.571 43.603 42.059 -0.045 0.000 1.291 124 L HN 0.738 nan 8.230 nan 0.000 0.406 125 H N 3.164 122.214 119.070 -0.034 0.000 2.466 125 H HA 0.672 5.228 4.556 0.001 0.000 0.338 125 H C -0.292 175.064 175.328 0.045 0.000 1.091 125 H CA -0.884 55.161 56.048 -0.004 0.000 1.207 125 H CB 1.995 31.750 29.762 -0.011 0.000 1.466 125 H HN 0.767 nan 8.280 nan 0.000 0.493 126 G N 1.325 110.238 108.800 0.188 0.000 2.542 126 G HA2 0.489 4.450 3.960 0.001 0.000 0.311 126 G HA3 0.489 4.450 3.960 0.001 0.000 0.311 126 G C -0.996 174.013 174.900 0.183 0.000 1.298 126 G CA -0.421 44.814 45.100 0.225 0.000 0.973 126 G HN 0.546 nan 8.290 nan 0.000 0.487 127 T N -0.378 114.263 114.554 0.145 0.000 2.769 127 T HA 0.426 4.777 4.350 0.001 0.000 0.306 127 T C 0.205 174.828 174.700 -0.129 0.000 1.400 127 T CA 0.024 62.152 62.100 0.047 0.000 1.007 127 T CB 1.398 70.270 68.868 0.006 0.000 1.392 127 T HN 1.092 nan 8.240 nan 0.000 0.500 128 N N 0.144 118.796 118.700 -0.081 0.000 2.776 128 N HA -0.146 4.594 4.740 0.001 0.000 0.250 128 N C -1.038 174.338 175.510 -0.223 0.000 1.112 128 N CA 0.760 53.731 53.050 -0.130 0.000 0.733 128 N CB -1.870 36.531 38.487 -0.143 0.000 1.097 128 N HN 0.476 nan 8.380 nan 0.000 0.558 129 F N 0.741 120.669 119.950 -0.036 0.000 2.438 129 F HA 0.346 4.873 4.527 0.001 0.000 0.356 129 F C -1.322 174.454 175.800 -0.039 0.000 1.099 129 F CA -1.667 56.300 58.000 -0.055 0.000 1.185 129 F CB 0.584 39.510 39.000 -0.124 0.000 1.115 129 F HN -0.039 nan 8.300 nan 0.000 0.526 130 P HA -0.020 nan 4.420 nan 0.000 0.264 130 P C 0.549 177.881 177.300 0.054 0.000 1.193 130 P CA 0.146 63.283 63.100 0.062 0.000 0.763 130 P CB 0.844 32.571 31.700 0.045 0.000 0.810 131 S N 1.560 117.282 115.700 0.035 0.000 2.442 131 S HA -0.173 4.297 4.470 0.001 0.000 0.236 131 S C 1.045 175.643 174.600 -0.003 0.000 1.007 131 S CA 1.352 59.565 58.200 0.021 0.000 0.965 131 S CB -0.715 62.497 63.200 0.019 0.000 0.773 131 S HN 0.541 nan 8.310 nan 0.000 0.504 132 D N 0.669 121.065 120.400 -0.007 0.000 2.368 132 D HA 0.290 4.930 4.640 0.001 0.000 0.218 132 D C 0.826 177.098 176.300 -0.047 0.000 1.112 132 D CA -0.021 53.964 54.000 -0.025 0.000 0.834 132 D CB -0.460 40.330 40.800 -0.017 0.000 0.953 132 D HN 0.417 nan 8.370 nan 0.000 0.505 133 G N 1.173 109.942 108.800 -0.052 0.000 2.557 133 G HA2 0.354 4.315 3.960 0.001 0.000 0.292 133 G HA3 0.354 4.315 3.960 0.001 0.000 0.292 133 G C -1.517 173.268 174.900 -0.193 0.000 1.237 133 G CA -1.188 43.849 45.100 -0.104 0.000 0.978 133 G HN -0.131 nan 8.290 nan 0.000 0.498 134 P HA -0.050 nan 4.420 nan 0.000 0.221 134 P C 1.903 178.986 177.300 -0.360 0.000 1.150 134 P CA 0.386 63.262 63.100 -0.373 0.000 0.800 134 P CB 0.179 31.543 31.700 -0.559 0.000 0.787 135 V N 0.121 119.794 119.914 -0.402 0.000 2.323 135 V HA -0.176 3.945 4.120 0.001 0.000 0.244 135 V C 2.508 178.446 176.094 -0.260 0.000 1.041 135 V CA 1.672 63.748 62.300 -0.374 0.000 1.025 135 V CB -1.057 30.398 31.823 -0.613 0.000 0.656 135 V HN 0.036 nan 8.190 nan 0.000 0.451 136 M N -0.618 118.867 119.600 -0.192 0.000 2.562 136 M HA 0.021 4.501 4.480 0.001 0.000 0.257 136 M C 1.646 177.886 176.300 -0.099 0.000 1.099 136 M CA 1.078 56.315 55.300 -0.104 0.000 1.099 136 M CB -0.720 31.852 32.600 -0.046 0.000 1.427 136 M HN 0.343 nan 8.290 nan 0.000 0.489 137 Q N 0.550 120.275 119.800 -0.125 0.000 2.247 137 Q HA 0.141 4.481 4.340 0.001 0.000 0.204 137 Q C -0.158 175.762 176.000 -0.133 0.000 0.872 137 Q CA 0.000 55.736 55.803 -0.112 0.000 0.951 137 Q CB 0.368 29.046 28.738 -0.099 0.000 1.099 137 Q HN 0.441 nan 8.270 nan 0.000 0.501 138 K N 0.968 121.266 120.400 -0.170 0.000 3.257 138 K HA -0.168 4.152 4.320 0.001 0.000 0.270 138 K C 0.137 176.636 176.600 -0.169 0.000 0.984 138 K CA 0.382 56.552 56.287 -0.194 0.000 0.739 138 K CB -0.690 31.692 32.500 -0.196 0.000 1.351 138 K HN 0.034 nan 8.250 nan 0.000 0.463 139 K N 0.468 120.761 120.400 -0.178 0.000 2.493 139 K HA 0.030 4.350 4.320 0.001 0.000 0.207 139 K C 0.632 177.135 176.600 -0.161 0.000 1.033 139 K CA 0.421 56.616 56.287 -0.153 0.000 1.161 139 K CB 0.665 33.073 32.500 -0.153 0.000 0.873 139 K HN 0.539 nan 8.250 nan 0.000 0.491 140 T N -1.521 112.924 114.554 -0.182 0.000 2.932 140 T HA 0.641 4.992 4.350 0.001 0.000 0.289 140 T C 0.334 174.938 174.700 -0.161 0.000 1.039 140 T CA -0.966 61.021 62.100 -0.188 0.000 1.024 140 T CB 1.398 70.122 68.868 -0.239 0.000 1.090 140 T HN 0.162 nan 8.240 nan 0.000 0.496 141 M N 0.040 119.551 119.600 -0.148 0.000 4.145 141 M HA 0.611 5.092 4.480 0.001 0.000 0.493 141 M C 0.213 176.470 176.300 -0.072 0.000 1.957 141 M CA -0.577 54.672 55.300 -0.085 0.000 0.584 141 M CB 0.366 32.940 32.600 -0.044 0.000 1.446 141 M HN 1.370 nan 8.290 nan 0.000 0.557 142 G N 0.228 108.931 108.800 -0.161 0.000 2.663 142 G HA2 -0.123 3.838 3.960 0.001 0.000 0.686 142 G HA3 -0.123 3.838 3.960 0.001 0.000 0.686 142 G C -1.506 173.307 174.900 -0.144 0.000 1.246 142 G CA -1.102 43.925 45.100 -0.121 0.000 0.795 142 G HN 0.581 nan 8.290 nan 0.000 0.627 143 W N 1.152 122.537 121.300 0.142 0.000 2.316 143 W HA 0.547 5.207 4.660 0.001 0.000 0.321 143 W C 0.975 177.571 176.519 0.128 0.000 1.203 143 W CA -0.611 56.812 57.345 0.130 0.000 1.214 143 W CB 0.810 30.329 29.460 0.099 0.000 1.169 143 W HN 0.491 nan 8.180 nan 0.000 0.561 144 E N 1.604 122.038 120.200 0.391 0.000 2.404 144 E HA 0.239 4.590 4.350 0.001 0.000 0.261 144 E C 0.261 177.000 176.600 0.232 0.000 1.074 144 E CA -0.148 56.413 56.400 0.268 0.000 0.917 144 E CB 0.621 30.446 29.700 0.209 0.000 0.965 144 E HN 0.517 nan 8.360 nan 0.000 0.433 145 A N 1.962 124.884 122.820 0.170 0.000 2.555 145 A HA 0.216 4.537 4.320 0.001 0.000 0.233 145 A C 0.361 178.003 177.584 0.097 0.000 1.060 145 A CA 0.481 52.597 52.037 0.133 0.000 0.759 145 A CB 0.004 19.069 19.000 0.108 0.000 0.995 145 A HN 0.592 nan 8.150 nan 0.000 0.506 146 S N 0.377 116.127 115.700 0.083 0.000 2.618 146 S HA 0.755 5.226 4.470 0.001 0.000 0.277 146 S C -0.590 174.048 174.600 0.063 0.000 1.138 146 S CA -0.196 58.027 58.200 0.039 0.000 0.844 146 S CB 1.708 64.885 63.200 -0.038 0.000 1.127 146 S HN 1.331 nan 8.310 nan 0.000 0.474 147 S N 0.177 115.891 115.700 0.024 0.000 2.561 147 S HA 0.455 4.925 4.470 0.001 0.000 0.303 147 S C -1.166 173.432 174.600 -0.004 0.000 1.110 147 S CA -0.495 57.721 58.200 0.028 0.000 1.034 147 S CB 1.079 64.280 63.200 0.001 0.000 1.010 147 S HN 0.761 nan 8.310 nan 0.000 0.482 148 E N 3.725 123.935 120.200 0.016 0.000 2.146 148 E HA 0.274 4.624 4.350 0.001 0.000 0.282 148 E C -0.478 176.065 176.600 -0.095 0.000 0.989 148 E CA -0.641 55.731 56.400 -0.048 0.000 0.799 148 E CB 0.585 30.277 29.700 -0.014 0.000 1.088 148 E HN 0.530 nan 8.360 nan 0.000 0.397 149 R N 4.647 125.104 120.500 -0.070 0.000 2.288 149 R HA 0.192 4.532 4.340 0.001 0.000 0.330 149 R C -0.227 176.040 176.300 -0.056 0.000 1.069 149 R CA -0.158 55.911 56.100 -0.051 0.000 0.941 149 R CB 0.438 30.749 30.300 0.019 0.000 0.998 149 R HN 0.406 nan 8.270 nan 0.000 0.452 150 M N 4.561 124.018 119.600 -0.239 0.000 2.300 150 M HA 0.322 4.802 4.480 0.001 0.000 0.348 150 M C -0.584 175.646 176.300 -0.116 0.000 1.151 150 M CA -0.871 54.211 55.300 -0.363 0.000 1.046 150 M CB 0.875 32.950 32.600 -0.875 0.000 1.647 150 M HN 0.495 nan 8.290 nan 0.000 0.451 151 Y N 0.758 120.967 120.300 -0.152 0.000 2.552 151 Y HA 0.780 5.331 4.550 0.001 0.000 0.337 151 Y C -3.127 172.727 175.900 -0.078 0.000 1.094 151 Y CA -2.599 55.449 58.100 -0.086 0.000 1.028 151 Y CB 0.804 39.224 38.460 -0.068 0.000 1.321 151 Y HN 0.443 nan 8.280 nan 0.000 0.456 152 P HA 0.268 nan 4.420 nan 0.000 0.281 152 P C -1.137 176.210 177.300 0.079 0.000 1.252 152 P CA 0.107 63.194 63.100 -0.023 0.000 0.778 152 P CB 2.008 33.692 31.700 -0.027 0.000 0.895 153 E N 2.014 122.217 120.200 0.006 0.000 2.354 153 E HA 0.170 4.521 4.350 0.001 0.000 0.283 153 E C -0.948 175.655 176.600 0.005 0.000 0.938 153 E CA -0.456 55.977 56.400 0.054 0.000 0.777 153 E CB 0.874 30.666 29.700 0.153 0.000 1.222 153 E HN 0.301 nan 8.360 nan 0.000 0.423 154 D N 2.904 123.313 120.400 0.014 0.000 2.870 154 D HA -0.190 4.451 4.640 0.001 0.000 0.228 154 D C 0.634 176.936 176.300 0.004 0.000 1.147 154 D CA 1.689 55.694 54.000 0.009 0.000 0.757 154 D CB -1.364 39.441 40.800 0.008 0.000 1.091 154 D HN 1.016 nan 8.370 nan 0.000 0.429 155 G N -1.372 107.426 108.800 -0.003 0.000 2.153 155 G HA2 -0.026 3.934 3.960 0.001 0.000 0.252 155 G HA3 -0.026 3.934 3.960 0.001 0.000 0.252 155 G C 0.366 175.268 174.900 0.003 0.000 0.994 155 G CA 1.014 46.116 45.100 0.004 0.000 0.698 155 G HN 1.268 nan 8.290 nan 0.000 0.521 156 A N -1.487 121.309 122.820 -0.040 0.000 2.524 156 A HA 0.921 5.241 4.320 0.001 0.000 0.286 156 A C -0.855 176.618 177.584 -0.185 0.000 1.203 156 A CA -0.510 51.498 52.037 -0.048 0.000 0.736 156 A CB 1.561 20.570 19.000 0.015 0.000 1.322 156 A HN 1.377 nan 8.150 nan 0.000 0.424 157 L N 0.718 121.832 121.223 -0.181 0.000 2.296 157 L HA 0.556 4.897 4.340 0.001 0.000 0.286 157 L C -0.586 176.224 176.870 -0.101 0.000 1.023 157 L CA -0.226 54.482 54.840 -0.219 0.000 0.812 157 L CB 1.051 42.943 42.059 -0.278 0.000 1.223 157 L HN 0.550 nan 8.230 nan 0.000 0.421 158 K N 3.602 123.781 120.400 -0.369 0.000 2.156 158 K HA 0.812 5.132 4.320 0.001 0.000 0.254 158 K C -0.297 176.012 176.600 -0.485 0.000 0.950 158 K CA -0.628 55.356 56.287 -0.505 0.000 0.849 158 K CB 1.908 33.837 32.500 -0.952 0.000 1.100 158 K HN 0.780 nan 8.250 nan 0.000 0.434 159 G N 1.016 109.673 108.800 -0.238 0.000 2.591 159 G HA2 0.538 4.498 3.960 0.001 0.000 0.306 159 G HA3 0.538 4.498 3.960 0.001 0.000 0.306 159 G C -1.194 173.642 174.900 -0.107 0.000 1.334 159 G CA -0.483 44.537 45.100 -0.133 0.000 0.981 159 G HN 0.438 nan 8.290 nan 0.000 0.491 160 E N 0.732 120.908 120.200 -0.039 0.000 2.234 160 E HA 0.545 4.896 4.350 0.001 0.000 0.266 160 E C -0.867 175.688 176.600 -0.074 0.000 0.877 160 E CA -0.554 55.827 56.400 -0.033 0.000 0.758 160 E CB 2.715 32.448 29.700 0.055 0.000 1.170 160 E HN 0.444 nan 8.360 nan 0.000 0.415 161 I N 1.150 121.646 120.570 -0.124 0.000 2.686 161 I HA 0.371 4.541 4.170 0.001 0.000 0.295 161 I C -0.753 175.275 176.117 -0.149 0.000 1.114 161 I CA -1.089 60.122 61.300 -0.148 0.000 1.038 161 I CB 2.104 39.962 38.000 -0.237 0.000 1.238 161 I HN 0.186 nan 8.210 nan 0.000 0.420 162 K N 6.016 126.346 120.400 -0.117 0.000 2.299 162 K HA 0.580 4.900 4.320 0.001 0.000 0.268 162 K C -0.986 175.559 176.600 -0.092 0.000 1.075 162 K CA -0.352 55.871 56.287 -0.106 0.000 0.936 162 K CB 1.170 33.627 32.500 -0.072 0.000 1.228 162 K HN 0.430 nan 8.250 nan 0.000 0.454 163 L N 3.159 124.314 121.223 -0.114 0.000 2.375 163 L HA 0.433 4.773 4.340 0.001 0.000 0.271 163 L C 0.257 177.234 176.870 0.178 0.000 1.107 163 L CA -0.640 54.188 54.840 -0.021 0.000 0.806 163 L CB 0.895 42.800 42.059 -0.257 0.000 1.146 163 L HN 0.433 nan 8.230 nan 0.000 0.447 164 R N 2.866 123.565 120.500 0.331 0.000 2.435 164 R HA 0.422 4.762 4.340 0.001 0.000 0.308 164 R C -1.417 175.150 176.300 0.444 0.000 0.975 164 R CA -0.938 55.356 56.100 0.324 0.000 0.867 164 R CB 1.980 32.359 30.300 0.131 0.000 1.171 164 R HN 0.265 nan 8.270 nan 0.000 0.470 165 L N 3.628 125.014 121.223 0.272 0.000 2.265 165 L HA 0.284 4.624 4.340 0.001 0.000 0.288 165 L C -0.188 176.704 176.870 0.037 0.000 1.058 165 L CA -0.251 54.531 54.840 -0.096 0.000 0.809 165 L CB 0.771 42.587 42.059 -0.404 0.000 1.179 165 L HN 0.379 nan 8.230 nan 0.000 0.429 166 K N 5.349 125.735 120.400 -0.023 0.000 2.448 166 K HA 0.254 4.575 4.320 0.001 0.000 0.278 166 K C -0.749 175.760 176.600 -0.151 0.000 1.009 166 K CA 0.105 56.310 56.287 -0.136 0.000 0.995 166 K CB 0.441 32.886 32.500 -0.092 0.000 0.917 166 K HN 0.556 nan 8.250 nan 0.000 0.481 167 L N 3.394 124.507 121.223 -0.183 0.000 2.322 167 L HA 0.205 4.546 4.340 0.001 0.000 0.279 167 L C 1.317 178.118 176.870 -0.116 0.000 1.036 167 L CA -0.493 54.270 54.840 -0.128 0.000 0.807 167 L CB 1.352 43.354 42.059 -0.095 0.000 1.226 167 L HN 0.607 nan 8.230 nan 0.000 0.433 168 K N 0.505 120.848 120.400 -0.095 0.000 2.147 168 K HA -0.113 4.208 4.320 0.001 0.000 0.205 168 K C 0.396 176.962 176.600 -0.056 0.000 1.049 168 K CA 1.147 57.393 56.287 -0.068 0.000 0.936 168 K CB 0.134 32.597 32.500 -0.060 0.000 0.722 168 K HN 0.579 nan 8.250 nan 0.000 0.446 169 D N 0.431 120.796 120.400 -0.059 0.000 2.370 169 D HA 0.098 4.738 4.640 0.001 0.000 0.230 169 D C 0.403 176.676 176.300 -0.046 0.000 1.143 169 D CA 0.371 54.343 54.000 -0.045 0.000 0.834 169 D CB 0.329 41.105 40.800 -0.040 0.000 0.944 169 D HN 0.309 nan 8.370 nan 0.000 0.504 170 G N 0.029 108.788 108.800 -0.068 0.000 2.733 170 G HA2 0.239 4.200 3.960 0.001 0.000 0.686 170 G HA3 0.239 4.200 3.960 0.001 0.000 0.686 170 G C 0.386 175.228 174.900 -0.098 0.000 1.373 170 G CA -0.503 44.549 45.100 -0.080 0.000 0.838 170 G HN 0.703 nan 8.290 nan 0.000 0.588 171 G N 0.143 108.861 108.800 -0.136 0.000 2.693 171 G HA2 0.329 4.290 3.960 0.001 0.000 0.226 171 G HA3 0.329 4.290 3.960 0.001 0.000 0.226 171 G C -0.362 174.350 174.900 -0.312 0.000 1.354 171 G CA 0.943 45.990 45.100 -0.088 0.000 0.873 171 G HN 2.254 nan 8.290 nan 0.000 0.562 172 H N -2.082 117.034 119.070 0.077 0.000 2.961 172 H HA 0.617 5.173 4.556 0.001 0.000 0.371 172 H C -1.268 174.167 175.328 0.178 0.000 1.190 172 H CA -0.348 55.764 56.048 0.107 0.000 1.138 172 H CB 1.975 31.791 29.762 0.090 0.000 1.816 172 H HN 0.815 nan 8.280 nan 0.000 0.551 173 Y N 1.843 122.244 120.300 0.168 0.000 2.332 173 Y HA 0.344 4.895 4.550 0.001 0.000 0.326 173 Y C -1.464 174.568 175.900 0.220 0.000 0.978 173 Y CA -0.946 57.247 58.100 0.154 0.000 1.205 173 Y CB 0.829 39.349 38.460 0.100 0.000 1.131 173 Y HN 0.611 nan 8.280 nan 0.000 0.462 174 D N 4.362 124.699 120.400 -0.104 0.000 2.229 174 D HA 0.701 5.341 4.640 0.001 0.000 0.249 174 D C -0.934 175.224 176.300 -0.237 0.000 1.027 174 D CA -0.162 53.789 54.000 -0.082 0.000 0.923 174 D CB 1.993 42.773 40.800 -0.035 0.000 1.174 174 D HN 0.664 nan 8.370 nan 0.000 0.443 175 A N 1.349 124.041 122.820 -0.214 0.000 2.414 175 A HA 0.471 4.791 4.320 0.001 0.000 0.306 175 A C -0.610 176.787 177.584 -0.312 0.000 1.054 175 A CA -0.766 50.995 52.037 -0.459 0.000 0.724 175 A CB 1.532 19.978 19.000 -0.923 0.000 1.267 175 A HN 0.318 nan 8.150 nan 0.000 0.418 176 E N 1.150 121.175 120.200 -0.291 0.000 2.174 176 E HA 0.478 4.828 4.350 0.001 0.000 0.282 176 E C -0.913 175.539 176.600 -0.247 0.000 0.992 176 E CA -0.282 55.990 56.400 -0.214 0.000 0.803 176 E CB 1.839 31.449 29.700 -0.150 0.000 1.090 176 E HN 0.350 nan 8.360 nan 0.000 0.396 177 V N 3.033 122.810 119.914 -0.230 0.000 2.555 177 V HA 0.418 4.539 4.120 0.001 0.000 0.302 177 V C -0.184 175.802 176.094 -0.180 0.000 1.038 177 V CA -0.873 61.285 62.300 -0.236 0.000 0.887 177 V CB 1.949 33.589 31.823 -0.304 0.000 0.991 177 V HN 0.453 nan 8.190 nan 0.000 0.434 178 K N 2.303 122.605 120.400 -0.164 0.000 2.507 178 K HA 0.758 5.078 4.320 0.001 0.000 0.251 178 K C -1.034 175.457 176.600 -0.181 0.000 0.943 178 K CA -0.085 56.117 56.287 -0.142 0.000 0.794 178 K CB 2.072 34.513 32.500 -0.098 0.000 1.188 178 K HN 0.789 nan 8.250 nan 0.000 0.428 179 T N 2.445 116.853 114.554 -0.242 0.000 2.916 179 T HA 0.443 4.793 4.350 0.001 0.000 0.298 179 T C -1.071 173.354 174.700 -0.458 0.000 1.031 179 T CA -0.717 61.142 62.100 -0.401 0.000 0.993 179 T CB 1.643 70.126 68.868 -0.641 0.000 1.045 179 T HN 0.517 nan 8.240 nan 0.000 0.454 180 T N 3.101 117.409 114.554 -0.411 0.000 2.794 180 T HA 0.554 4.904 4.350 0.001 0.000 0.280 180 T C -1.161 173.344 174.700 -0.325 0.000 0.987 180 T CA -0.456 61.469 62.100 -0.292 0.000 0.993 180 T CB 0.307 69.100 68.868 -0.125 0.000 0.939 180 T HN 0.437 nan 8.240 nan 0.000 0.449 181 Y N 1.867 122.202 120.300 0.059 0.000 2.328 181 Y HA 0.569 5.120 4.550 0.001 0.000 0.336 181 Y C 0.341 176.374 175.900 0.222 0.000 0.960 181 Y CA -0.952 57.257 58.100 0.181 0.000 1.134 181 Y CB 1.588 40.088 38.460 0.066 0.000 1.166 181 Y HN 0.381 nan 8.280 nan 0.000 0.464 182 K N 2.299 122.934 120.400 0.392 0.000 2.507 182 K HA 0.786 5.106 4.320 0.001 0.000 0.252 182 K C -0.818 175.916 176.600 0.224 0.000 0.943 182 K CA -0.703 55.767 56.287 0.305 0.000 0.808 182 K CB 1.263 33.870 32.500 0.177 0.000 1.142 182 K HN 0.824 nan 8.250 nan 0.000 0.426 183 A N 3.428 126.304 122.820 0.094 0.000 2.498 183 A HA 0.090 4.410 4.320 0.001 0.000 0.239 183 A C 0.616 178.196 177.584 -0.007 0.000 1.068 183 A CA 0.180 52.154 52.037 -0.105 0.000 0.766 183 A CB 0.359 19.144 19.000 -0.358 0.000 1.003 183 A HN 0.965 nan 8.150 nan 0.000 0.497 184 K N 0.544 120.923 120.400 -0.035 0.000 2.097 184 K HA -0.057 4.264 4.320 0.001 0.000 0.205 184 K C 0.146 176.737 176.600 -0.015 0.000 1.050 184 K CA 1.199 57.474 56.287 -0.020 0.000 0.938 184 K CB -0.015 32.462 32.500 -0.039 0.000 0.718 184 K HN 0.556 nan 8.250 nan 0.000 0.442 185 K N 1.163 121.544 120.400 -0.032 0.000 2.345 185 K HA 0.326 4.646 4.320 0.001 0.000 0.255 185 K C -2.748 173.842 176.600 -0.016 0.000 0.934 185 K CA -2.126 54.151 56.287 -0.016 0.000 0.801 185 K CB 1.827 34.316 32.500 -0.018 0.000 1.137 185 K HN -0.205 nan 8.250 nan 0.000 0.424 186 P HA 0.096 nan 4.420 nan 0.000 0.267 186 P C -0.723 176.604 177.300 0.045 0.000 1.200 186 P CA -0.337 62.797 63.100 0.055 0.000 0.772 186 P CB 0.591 32.331 31.700 0.066 0.000 0.855 187 V N 1.667 121.649 119.914 0.113 0.000 2.962 187 V HA 0.288 4.408 4.120 0.001 0.000 0.313 187 V C -0.114 176.116 176.094 0.226 0.000 1.099 187 V CA -0.875 61.491 62.300 0.110 0.000 0.971 187 V CB 1.995 33.795 31.823 -0.038 0.000 1.028 187 V HN 0.449 nan 8.190 nan 0.000 0.430 188 Q N 2.315 122.199 119.800 0.141 0.000 2.300 188 Q HA 0.321 4.662 4.340 0.001 0.000 0.280 188 Q C -1.035 175.042 176.000 0.127 0.000 1.033 188 Q CA 0.614 56.479 55.803 0.104 0.000 0.903 188 Q CB 0.531 29.303 28.738 0.057 0.000 1.195 188 Q HN 0.598 nan 8.270 nan 0.000 0.386 189 L N 6.825 128.054 121.223 0.010 0.000 2.399 189 L HA 0.536 4.876 4.340 0.001 0.000 0.266 189 L C -1.742 175.087 176.870 -0.068 0.000 1.114 189 L CA -2.140 52.606 54.840 -0.156 0.000 0.804 189 L CB 0.887 42.801 42.059 -0.241 0.000 1.146 189 L HN 0.780 nan 8.230 nan 0.000 0.451 190 P HA 0.141 nan 4.420 nan 0.000 0.274 190 P C -0.276 177.046 177.300 0.036 0.000 1.256 190 P CA -0.372 62.722 63.100 -0.011 0.000 0.795 190 P CB 0.582 32.280 31.700 -0.004 0.000 1.038 191 G N -0.427 108.416 108.800 0.071 0.000 2.616 191 G HA2 0.436 4.396 3.960 0.001 0.000 0.268 191 G HA3 0.436 4.396 3.960 0.001 0.000 0.268 191 G C -0.237 174.781 174.900 0.197 0.000 1.213 191 G CA -0.280 44.885 45.100 0.108 0.000 0.926 191 G HN 0.673 nan 8.290 nan 0.000 0.523 192 A N -0.347 122.578 122.820 0.175 0.000 2.498 192 A HA 0.587 4.908 4.320 0.001 0.000 0.239 192 A C -0.312 177.426 177.584 0.257 0.000 1.068 192 A CA 0.434 52.582 52.037 0.185 0.000 0.766 192 A CB -0.304 18.770 19.000 0.122 0.000 1.003 192 A HN 1.507 nan 8.150 nan 0.000 0.497 193 Y N -0.451 119.856 120.300 0.011 0.000 2.764 193 Y HA 0.664 5.215 4.550 0.001 0.000 0.331 193 Y C -0.968 174.909 175.900 -0.038 0.000 1.280 193 Y CA -1.629 56.449 58.100 -0.038 0.000 1.065 193 Y CB 0.960 39.341 38.460 -0.132 0.000 1.319 193 Y HN 0.468 nan 8.280 nan 0.000 0.453 194 N N 0.744 119.424 118.700 -0.032 0.000 2.362 194 N HA 0.644 5.384 4.740 0.001 0.000 0.298 194 N C -1.424 174.010 175.510 -0.126 0.000 1.048 194 N CA -0.514 52.459 53.050 -0.128 0.000 0.858 194 N CB 2.030 40.494 38.487 -0.038 0.000 1.218 194 N HN 0.905 nan 8.380 nan 0.000 0.488 195 A N 2.285 124.988 122.820 -0.195 0.000 2.256 195 A HA 0.432 4.752 4.320 0.001 0.000 0.317 195 A C -0.463 177.042 177.584 -0.131 0.000 1.318 195 A CA -0.763 51.160 52.037 -0.191 0.000 0.894 195 A CB -0.079 18.795 19.000 -0.209 0.000 1.165 195 A HN 0.523 nan 8.150 nan 0.000 0.525 196 N N 1.682 120.276 118.700 -0.177 0.000 2.426 196 N HA 0.458 5.198 4.740 0.001 0.000 0.275 196 N C -1.450 173.954 175.510 -0.177 0.000 1.019 196 N CA 0.301 53.301 53.050 -0.084 0.000 0.941 196 N CB 0.881 39.336 38.487 -0.054 0.000 1.123 196 N HN 0.597 nan 8.380 nan 0.000 0.486 197 Y N 0.349 120.608 120.300 -0.068 0.000 2.409 197 Y HA 0.363 4.913 4.550 0.001 0.000 0.343 197 Y C 0.207 176.092 175.900 -0.025 0.000 0.973 197 Y CA -0.915 57.144 58.100 -0.068 0.000 1.064 197 Y CB 2.151 40.550 38.460 -0.100 0.000 1.207 197 Y HN 0.278 nan 8.280 nan 0.000 0.452 198 K N 3.301 123.789 120.400 0.146 0.000 2.545 198 K HA 0.603 4.924 4.320 0.001 0.000 0.252 198 K C -2.312 174.373 176.600 0.143 0.000 0.948 198 K CA -0.604 55.768 56.287 0.142 0.000 0.827 198 K CB 1.101 33.669 32.500 0.113 0.000 1.128 198 K HN 0.555 nan 8.250 nan 0.000 0.429 199 L N 3.459 124.800 121.223 0.195 0.000 2.333 199 L HA 0.618 4.958 4.340 0.001 0.000 0.280 199 L C -1.553 175.490 176.870 0.288 0.000 1.004 199 L CA 0.046 55.019 54.840 0.222 0.000 0.820 199 L CB 1.722 43.911 42.059 0.216 0.000 1.247 199 L HN 0.702 nan 8.230 nan 0.000 0.416 200 D N 5.416 125.993 120.400 0.295 0.000 2.780 200 D HA 0.352 4.993 4.640 0.001 0.000 0.242 200 D C -0.609 175.869 176.300 0.297 0.000 1.135 200 D CA -0.345 53.831 54.000 0.294 0.000 0.859 200 D CB 2.530 43.501 40.800 0.286 0.000 1.530 200 D HN 0.342 nan 8.370 nan 0.000 0.493 201 I N 2.322 123.059 120.570 0.278 0.000 2.517 201 I HA -0.010 4.161 4.170 0.001 0.000 0.285 201 I C 2.000 178.229 176.117 0.187 0.000 1.106 201 I CA 0.324 61.770 61.300 0.242 0.000 1.402 201 I CB 0.394 38.541 38.000 0.246 0.000 1.399 201 I HN 0.444 nan 8.210 nan 0.000 0.535 202 T N 1.194 115.836 114.554 0.146 0.000 3.040 202 T HA 0.116 4.466 4.350 0.001 0.000 0.252 202 T C 0.652 175.368 174.700 0.027 0.000 1.064 202 T CA 0.372 62.524 62.100 0.087 0.000 1.110 202 T CB 0.213 69.125 68.868 0.073 0.000 0.921 202 T HN 0.639 nan 8.240 nan 0.000 0.480 203 S N 0.714 116.417 115.700 0.005 0.000 2.547 203 S HA 0.632 5.102 4.470 0.001 0.000 0.270 203 S C -1.408 173.127 174.600 -0.107 0.000 1.150 203 S CA -1.008 57.136 58.200 -0.093 0.000 0.850 203 S CB 1.673 64.801 63.200 -0.119 0.000 1.118 203 S HN 0.928 nan 8.310 nan 0.000 0.461 204 H N -0.668 118.229 119.070 -0.289 0.000 3.046 204 H HA 0.723 5.280 4.556 0.001 0.000 0.361 204 H C -0.712 174.369 175.328 -0.411 0.000 1.235 204 H CA -0.938 54.834 56.048 -0.459 0.000 1.146 204 H CB 0.436 29.696 29.762 -0.837 0.000 1.859 204 H HN 0.716 nan 8.280 nan 0.000 0.548 205 N N 0.509 119.032 118.700 -0.294 0.000 2.408 205 N HA 0.018 4.758 4.740 0.001 0.000 0.260 205 N C 0.797 176.191 175.510 -0.192 0.000 1.242 205 N CA -0.358 52.550 53.050 -0.238 0.000 0.959 205 N CB 0.743 39.135 38.487 -0.158 0.000 1.201 205 N HN 0.962 nan 8.380 nan 0.000 0.511 206 E N -1.102 119.020 120.200 -0.130 0.000 2.160 206 E HA -0.231 4.120 4.350 0.001 0.000 0.195 206 E C -0.097 176.498 176.600 -0.008 0.000 0.991 206 E CA 1.557 57.921 56.400 -0.061 0.000 0.810 206 E CB -0.027 29.648 29.700 -0.041 0.000 0.742 206 E HN 0.770 nan 8.360 nan 0.000 0.466 207 D N -1.738 118.653 120.400 -0.015 0.000 2.388 207 D HA -0.088 4.552 4.640 0.001 0.000 0.221 207 D C -0.456 175.918 176.300 0.124 0.000 1.133 207 D CA -0.464 53.571 54.000 0.057 0.000 0.831 207 D CB -0.541 40.268 40.800 0.014 0.000 0.962 207 D HN 0.217 nan 8.370 nan 0.000 0.502 208 Y N 0.135 120.373 120.300 -0.104 0.000 3.825 208 Y HA -0.298 4.252 4.550 0.001 0.000 0.221 208 Y C 1.557 177.323 175.900 -0.223 0.000 1.195 208 Y CA 1.022 58.988 58.100 -0.224 0.000 1.699 208 Y CB -2.604 35.713 38.460 -0.238 0.000 1.531 208 Y HN 0.314 nan 8.280 nan 0.000 0.640 209 T N -3.356 111.165 114.554 -0.055 0.000 3.065 209 T HA 0.313 4.664 4.350 0.001 0.000 0.252 209 T C 0.521 175.173 174.700 -0.080 0.000 1.099 209 T CA 0.291 62.373 62.100 -0.029 0.000 1.063 209 T CB 0.758 69.626 68.868 0.001 0.000 0.948 209 T HN 0.222 nan 8.240 nan 0.000 0.506 210 I N 2.189 122.661 120.570 -0.162 0.000 2.500 210 I HA 0.501 4.671 4.170 0.001 0.000 0.286 210 I C -1.182 174.764 176.117 -0.285 0.000 1.063 210 I CA -0.922 60.269 61.300 -0.181 0.000 1.062 210 I CB 2.190 40.116 38.000 -0.123 0.000 1.223 210 I HN -0.031 nan 8.210 nan 0.000 0.435 211 V N 5.577 125.280 119.914 -0.351 0.000 2.876 211 V HA 0.489 4.609 4.120 0.001 0.000 0.312 211 V C -0.384 175.591 176.094 -0.199 0.000 1.085 211 V CA -0.762 61.291 62.300 -0.412 0.000 0.945 211 V CB 2.934 34.167 31.823 -0.982 0.000 1.017 211 V HN 0.632 nan 8.190 nan 0.000 0.428 212 E N 2.458 122.596 120.200 -0.103 0.000 2.238 212 E HA 0.667 5.018 4.350 0.001 0.000 0.267 212 E C -1.316 175.343 176.600 0.098 0.000 0.887 212 E CA -0.726 55.677 56.400 0.005 0.000 0.769 212 E CB 2.474 32.175 29.700 0.001 0.000 1.187 212 E HN 0.737 nan 8.360 nan 0.000 0.416 213 Q N 1.665 121.572 119.800 0.179 0.000 2.456 213 Q HA 0.520 4.861 4.340 0.001 0.000 0.283 213 Q C -1.515 174.672 176.000 0.312 0.000 1.084 213 Q CA -1.111 54.853 55.803 0.269 0.000 0.801 213 Q CB 2.508 31.452 28.738 0.343 0.000 1.434 213 Q HN 0.553 nan 8.270 nan 0.000 0.419 214 Y N 0.127 120.527 120.300 0.168 0.000 2.457 214 Y HA 0.477 5.027 4.550 0.001 0.000 0.343 214 Y C -1.626 174.369 175.900 0.160 0.000 0.994 214 Y CA -0.633 57.552 58.100 0.143 0.000 1.031 214 Y CB 2.274 40.802 38.460 0.113 0.000 1.246 214 Y HN 0.810 nan 8.280 nan 0.000 0.449 215 E N 5.757 125.664 120.200 -0.489 0.000 2.256 215 E HA 0.424 4.775 4.350 0.001 0.000 0.268 215 E C -1.627 174.631 176.600 -0.570 0.000 0.877 215 E CA -1.033 55.158 56.400 -0.348 0.000 0.757 215 E CB 1.427 31.102 29.700 -0.041 0.000 1.183 215 E HN 0.762 nan 8.360 nan 0.000 0.418 216 R N 3.906 124.177 120.500 -0.381 0.000 2.387 216 R HA 0.545 4.886 4.340 0.001 0.000 0.314 216 R C -1.680 174.507 176.300 -0.187 0.000 0.958 216 R CA -0.410 55.539 56.100 -0.252 0.000 0.846 216 R CB 0.905 31.134 30.300 -0.119 0.000 1.147 216 R HN 0.585 nan 8.270 nan 0.000 0.447 217 C N 3.109 122.273 119.300 -0.228 0.000 2.431 217 C HA 0.484 4.944 4.460 0.001 0.000 0.321 217 C C -0.777 174.037 174.990 -0.293 0.000 1.202 217 C CA -0.702 58.068 59.018 -0.413 0.000 1.398 217 C CB 1.415 28.808 27.740 -0.578 0.000 2.047 217 C HN 0.859 nan 8.230 nan 0.000 0.465 218 E N 1.176 121.199 120.200 -0.295 0.000 2.263 218 E HA 0.547 4.897 4.350 0.001 0.000 0.268 218 E C -0.236 176.213 176.600 -0.253 0.000 0.884 218 E CA -0.187 56.080 56.400 -0.221 0.000 0.766 218 E CB 1.760 31.385 29.700 -0.126 0.000 1.196 218 E HN 0.912 nan 8.360 nan 0.000 0.416 219 G N 3.139 111.736 108.800 -0.337 0.000 2.390 219 G HA2 0.480 4.440 3.960 0.001 0.000 0.270 219 G HA3 0.480 4.440 3.960 0.001 0.000 0.270 219 G C -0.562 174.235 174.900 -0.171 0.000 1.211 219 G CA -0.265 44.677 45.100 -0.264 0.000 0.842 219 G HN 0.406 nan 8.290 nan 0.000 0.519 220 R N 0.112 120.579 120.500 -0.055 0.000 2.698 220 R HA 0.313 4.654 4.340 0.001 0.000 0.275 220 R C -0.407 175.879 176.300 -0.025 0.000 1.001 220 R CA -0.907 55.163 56.100 -0.050 0.000 0.896 220 R CB 1.287 31.583 30.300 -0.006 0.000 1.218 220 R HN 0.615 nan 8.270 nan 0.000 0.462 221 H N 0.539 119.636 119.070 0.045 0.000 2.871 221 H HA 0.079 4.636 4.556 0.001 0.000 0.355 221 H C 0.313 175.673 175.328 0.054 0.000 1.092 221 H CA 0.647 56.731 56.048 0.060 0.000 1.420 221 H CB 0.866 30.645 29.762 0.029 0.000 1.400 221 H HN 0.531 nan 8.280 nan 0.000 0.604 222 S N 0.000 115.818 115.700 0.196 0.000 2.498 222 S HA 0.000 4.470 4.470 0.001 0.000 0.327 222 S CA 0.000 58.264 58.200 0.106 0.000 1.107 222 S CB 0.000 63.252 63.200 0.087 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517