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 1td5_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHXSRNLLAI VHPILRNLXE ESGETVNXAV LDQSDHEAII IDQVQCTHLX DATA SEQUENCE RXSAPIGGKL PXHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAXVIKAAK EVTLAYGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 R N 1.550 122.088 120.500 0.063 0.000 2.115 5 R HA -0.024 4.301 4.340 -0.025 0.000 0.230 5 R C 1.710 178.040 176.300 0.051 0.000 1.111 5 R CA 1.620 57.750 56.100 0.051 0.000 0.976 5 R CB -0.774 29.544 30.300 0.030 0.000 0.870 5 R HN 0.712 nan 8.270 nan 0.000 0.445 6 N N 0.602 119.332 118.700 0.051 0.000 2.120 6 N HA -0.175 4.550 4.740 -0.025 0.000 0.188 6 N C 1.717 177.266 175.510 0.066 0.000 1.024 6 N CA 1.080 54.158 53.050 0.046 0.000 0.852 6 N CB 0.027 38.537 38.487 0.039 0.000 1.003 6 N HN 0.276 nan 8.380 nan 0.000 0.424 7 L N 1.360 122.640 121.223 0.096 0.000 2.156 7 L HA 0.036 4.361 4.340 -0.025 0.000 0.208 7 L C 2.093 179.041 176.870 0.130 0.000 1.095 7 L CA 0.873 55.791 54.840 0.130 0.000 0.770 7 L CB -0.325 41.852 42.059 0.197 0.000 0.914 7 L HN 0.209 nan 8.230 nan 0.000 0.439 8 L N -0.714 120.581 121.223 0.120 0.000 2.046 8 L HA -0.214 4.111 4.340 -0.025 0.000 0.208 8 L C 2.651 179.597 176.870 0.127 0.000 1.077 8 L CA 1.296 56.212 54.840 0.126 0.000 0.747 8 L CB -0.882 41.239 42.059 0.103 0.000 0.896 8 L HN 0.404 nan 8.230 nan 0.000 0.432 9 A N 0.328 123.192 122.820 0.073 0.000 1.877 9 A HA -0.181 4.124 4.320 -0.025 0.000 0.216 9 A C 2.152 179.788 177.584 0.085 0.000 1.186 9 A CA 1.472 53.536 52.037 0.045 0.000 0.620 9 A CB -0.615 18.394 19.000 0.014 0.000 0.822 9 A HN 0.364 nan 8.150 nan 0.000 0.443 10 I N -0.947 119.672 120.570 0.081 0.000 2.286 10 I HA -0.158 3.997 4.170 -0.025 0.000 0.248 10 I C 2.148 178.321 176.117 0.094 0.000 1.115 10 I CA 1.147 62.494 61.300 0.078 0.000 1.392 10 I CB -0.156 37.887 38.000 0.072 0.000 1.065 10 I HN 0.213 nan 8.210 nan 0.000 0.418 11 V N -0.330 119.652 119.914 0.112 0.000 3.608 11 V HA -0.145 3.960 4.120 -0.025 0.000 0.269 11 V C 2.156 178.306 176.094 0.094 0.000 1.245 11 V CA 0.915 63.273 62.300 0.095 0.000 1.138 11 V CB -0.695 31.184 31.823 0.092 0.000 0.841 11 V HN 0.387 nan 8.190 nan 0.000 0.451 12 H N 1.798 120.884 119.070 0.027 0.000 2.353 12 H HA -0.115 4.426 4.556 -0.025 0.000 0.298 12 H C -0.382 174.953 175.328 0.013 0.000 1.103 12 H CA 2.873 58.933 56.048 0.019 0.000 1.293 12 H CB -1.026 28.747 29.762 0.018 0.000 1.372 12 H HN 0.395 nan 8.280 nan 0.000 0.501 13 P HA -0.178 nan 4.420 nan 0.000 0.218 13 P C 1.320 178.599 177.300 -0.035 0.000 1.146 13 P CA 1.167 64.276 63.100 0.015 0.000 0.813 13 P CB 0.039 31.763 31.700 0.039 0.000 0.778 14 I N -1.693 118.857 120.570 -0.033 0.000 2.202 14 I HA -0.174 3.981 4.170 -0.025 0.000 0.242 14 I C 2.116 178.185 176.117 -0.080 0.000 1.091 14 I CA 1.480 62.756 61.300 -0.040 0.000 1.368 14 I CB -1.493 36.493 38.000 -0.023 0.000 1.058 14 I HN -0.035 nan 8.210 nan 0.000 0.410 15 L N 0.538 121.680 121.223 -0.136 0.000 2.042 15 L HA -0.171 4.154 4.340 -0.025 0.000 0.210 15 L C 2.715 179.480 176.870 -0.174 0.000 1.076 15 L CA 1.739 56.474 54.840 -0.176 0.000 0.749 15 L CB -0.820 41.073 42.059 -0.277 0.000 0.893 15 L HN 0.157 nan 8.230 nan 0.000 0.432 16 R N -0.874 119.499 120.500 -0.210 0.000 2.115 16 R HA -0.155 4.170 4.340 -0.025 0.000 0.230 16 R C 2.065 178.323 176.300 -0.071 0.000 1.111 16 R CA 1.300 57.320 56.100 -0.134 0.000 0.976 16 R CB -0.511 29.730 30.300 -0.100 0.000 0.870 16 R HN 0.372 nan 8.270 nan 0.000 0.445 17 N N 0.714 119.378 118.700 -0.060 0.000 2.106 17 N HA -0.108 4.618 4.740 -0.025 0.000 0.188 17 N C 0.662 176.154 175.510 -0.029 0.000 1.029 17 N CA 0.577 53.606 53.050 -0.035 0.000 0.848 17 N CB -0.129 38.342 38.487 -0.027 0.000 1.007 17 N HN -0.036 nan 8.380 nan 0.000 0.423 21 E N 1.398 121.605 120.200 0.012 0.000 2.150 21 E HA -0.115 4.220 4.350 -0.025 0.000 0.193 21 E C 1.837 178.481 176.600 0.073 0.000 0.985 21 E CA 1.661 58.076 56.400 0.024 0.000 0.814 21 E CB 0.199 29.904 29.700 0.008 0.000 0.752 21 E HN 0.216 nan 8.360 nan 0.000 0.466 22 S N -1.547 114.218 115.700 0.107 0.000 2.492 22 S HA 0.173 4.629 4.470 -0.025 0.000 0.218 22 S C 1.600 176.343 174.600 0.238 0.000 1.016 22 S CA 0.659 59.007 58.200 0.248 0.000 0.916 22 S CB 0.609 63.920 63.200 0.186 0.000 0.791 22 S HN 0.409 nan 8.310 nan 0.000 0.513 23 G N 0.713 109.588 108.800 0.125 0.000 2.143 23 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.249 23 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.249 23 G C -0.246 174.743 174.900 0.148 0.000 0.981 23 G CA 0.422 45.609 45.100 0.145 0.000 0.665 23 G HN 0.569 nan 8.290 nan 0.000 0.528 24 E N -0.091 120.133 120.200 0.041 0.000 2.369 24 E HA 0.523 4.858 4.350 -0.025 0.000 0.270 24 E C -0.003 176.579 176.600 -0.030 0.000 0.909 24 E CA -0.498 55.895 56.400 -0.011 0.000 0.775 24 E CB 0.910 30.521 29.700 -0.149 0.000 1.270 24 E HN 0.085 nan 8.360 nan 0.000 0.445 25 T N 0.739 115.275 114.554 -0.029 0.000 2.928 25 T HA 0.184 4.519 4.350 -0.025 0.000 0.305 25 T C 0.215 174.886 174.700 -0.049 0.000 1.035 25 T CA -0.053 62.028 62.100 -0.032 0.000 1.145 25 T CB 0.250 69.104 68.868 -0.024 0.000 0.963 25 T HN 0.081 nan 8.240 nan 0.000 0.545 26 V N 4.582 124.468 119.914 -0.047 0.000 2.483 26 V HA 0.451 4.556 4.120 -0.025 0.000 0.295 26 V C 0.021 176.089 176.094 -0.043 0.000 1.035 26 V CA -0.715 61.551 62.300 -0.056 0.000 0.896 26 V CB 1.825 33.606 31.823 -0.070 0.000 0.986 26 V HN 0.879 nan 8.190 nan 0.000 0.447 30 V N -0.828 119.204 119.914 0.195 0.000 2.823 30 V HA 0.850 4.955 4.120 -0.025 0.000 0.312 30 V C -0.394 175.686 176.094 -0.024 0.000 1.072 30 V CA -0.841 61.573 62.300 0.190 0.000 0.937 30 V CB 1.666 33.571 31.823 0.136 0.000 1.013 30 V HN 1.608 nan 8.190 nan 0.000 0.430 31 L N 3.011 123.986 121.223 -0.414 0.000 2.404 31 L HA 0.449 4.774 4.340 -0.025 0.000 0.277 31 L C 0.275 176.972 176.870 -0.288 0.000 1.184 31 L CA 0.320 54.729 54.840 -0.718 0.000 1.013 31 L CB -0.453 40.781 42.059 -1.376 0.000 1.318 31 L HN 0.943 nan 8.230 nan 0.000 0.435 32 D N 2.333 122.634 120.400 -0.165 0.000 2.402 32 D HA -0.075 4.550 4.640 -0.025 0.000 0.268 32 D C 0.960 177.155 176.300 -0.175 0.000 1.294 32 D CA 0.328 54.257 54.000 -0.118 0.000 0.945 32 D CB 0.893 41.647 40.800 -0.078 0.000 1.112 32 D HN 0.499 nan 8.370 nan 0.000 0.517 33 Q N 2.180 121.868 119.800 -0.187 0.000 2.364 33 Q HA -0.102 4.223 4.340 -0.025 0.000 0.209 33 Q C 1.501 177.177 176.000 -0.540 0.000 0.977 33 Q CA 0.574 56.184 55.803 -0.321 0.000 0.885 33 Q CB -0.086 28.563 28.738 -0.148 0.000 0.941 33 Q HN 0.473 nan 8.270 nan 0.000 0.464 34 S N 1.673 117.188 115.700 -0.309 0.000 2.374 34 S HA -0.121 4.335 4.470 -0.025 0.000 0.207 34 S C 1.198 175.644 174.600 -0.257 0.000 1.042 34 S CA 1.426 59.485 58.200 -0.234 0.000 1.034 34 S CB -0.387 62.739 63.200 -0.124 0.000 1.018 34 S HN 0.378 nan 8.310 nan 0.000 0.419 35 D N 0.002 120.313 120.400 -0.149 0.000 2.363 35 D HA 0.078 4.703 4.640 -0.025 0.000 0.226 35 D C -0.472 175.835 176.300 0.012 0.000 1.020 35 D CA 0.218 54.184 54.000 -0.058 0.000 0.892 35 D CB -0.209 40.581 40.800 -0.016 0.000 0.900 35 D HN 0.318 nan 8.370 nan 0.000 0.531 36 H N -0.025 119.025 119.070 -0.033 0.000 2.672 36 H HA -0.172 4.368 4.556 -0.026 0.000 0.325 36 H C -0.179 175.124 175.328 -0.042 0.000 1.158 36 H CA 0.826 56.844 56.048 -0.050 0.000 1.134 36 H CB -1.420 28.326 29.762 -0.027 0.000 1.553 36 H HN 0.428 nan 8.280 nan 0.000 0.419 37 E N -0.931 119.286 120.200 0.029 0.000 2.367 37 E HA 0.698 5.033 4.350 -0.025 0.000 0.273 37 E C -0.640 175.947 176.600 -0.022 0.000 0.903 37 E CA -0.464 55.948 56.400 0.020 0.000 0.764 37 E CB 1.901 31.619 29.700 0.030 0.000 1.252 37 E HN 0.393 nan 8.360 nan 0.000 0.446 38 A N 3.400 126.228 122.820 0.014 0.000 2.388 38 A HA 0.528 4.833 4.320 -0.025 0.000 0.257 38 A C -0.453 177.158 177.584 0.045 0.000 1.095 38 A CA -0.002 52.065 52.037 0.051 0.000 0.791 38 A CB 0.192 19.285 19.000 0.156 0.000 1.029 38 A HN 0.525 nan 8.150 nan 0.000 0.489 39 I N 3.176 123.778 120.570 0.053 0.000 2.499 39 I HA 0.207 4.362 4.170 -0.025 0.000 0.288 39 I C -0.698 175.456 176.117 0.061 0.000 1.048 39 I CA -0.766 60.561 61.300 0.045 0.000 1.062 39 I CB 1.724 39.738 38.000 0.024 0.000 1.238 39 I HN 0.418 nan 8.210 nan 0.000 0.426 40 I N 6.628 127.230 120.570 0.052 0.000 2.556 40 I HA 0.054 4.209 4.170 -0.025 0.000 0.284 40 I C 1.072 177.218 176.117 0.048 0.000 1.114 40 I CA 0.557 61.886 61.300 0.050 0.000 1.418 40 I CB 0.648 38.671 38.000 0.039 0.000 1.394 40 I HN 0.616 nan 8.210 nan 0.000 0.552 41 I N 0.496 121.099 120.570 0.054 0.000 4.456 41 I HA 0.444 4.599 4.170 -0.025 0.000 0.329 41 I C 0.200 176.354 176.117 0.061 0.000 1.313 41 I CA 0.095 61.429 61.300 0.057 0.000 1.205 41 I CB 0.711 38.752 38.000 0.069 0.000 1.179 41 I HN 0.335 nan 8.210 nan 0.000 0.419 42 D N 0.709 121.147 120.400 0.062 0.000 2.599 42 D HA 0.472 5.097 4.640 -0.025 0.000 0.252 42 D C -1.659 174.678 176.300 0.062 0.000 1.232 42 D CA -0.206 53.843 54.000 0.082 0.000 0.819 42 D CB 2.506 43.375 40.800 0.116 0.000 1.401 42 D HN 0.237 nan 8.370 nan 0.000 0.429 43 Q N 0.807 120.654 119.800 0.078 0.000 2.503 43 Q HA 0.505 4.831 4.340 -0.025 0.000 0.268 43 Q C -2.235 173.793 176.000 0.047 0.000 0.982 43 Q CA -0.671 55.156 55.803 0.040 0.000 0.907 43 Q CB 1.738 30.494 28.738 0.030 0.000 1.467 43 Q HN 0.213 nan 8.270 nan 0.000 0.394 44 V N 3.610 123.521 119.914 -0.006 0.000 2.419 44 V HA 0.315 4.420 4.120 -0.025 0.000 0.287 44 V C -0.490 175.595 176.094 -0.016 0.000 1.017 44 V CA -0.657 61.635 62.300 -0.013 0.000 0.844 44 V CB 1.528 33.295 31.823 -0.093 0.000 1.011 44 V HN 0.765 nan 8.190 nan 0.000 0.429 45 Q N 2.407 122.207 119.800 -0.000 0.000 2.340 45 Q HA 0.348 4.673 4.340 -0.025 0.000 0.249 45 Q C 0.421 176.414 176.000 -0.012 0.000 0.957 45 Q CA -0.416 55.384 55.803 -0.004 0.000 0.882 45 Q CB 1.471 30.211 28.738 0.004 0.000 1.235 45 Q HN 0.985 nan 8.270 nan 0.000 0.439 46 C N -0.507 118.788 119.300 -0.008 0.000 2.480 46 C HA 0.327 4.772 4.460 -0.025 0.000 0.344 46 C C 1.618 176.581 174.990 -0.044 0.000 1.380 46 C CA -0.419 58.584 59.018 -0.026 0.000 2.386 46 C CB 0.408 28.157 27.740 0.015 0.000 2.210 46 C HN 0.917 nan 8.230 nan 0.000 0.640 47 T N -1.214 113.265 114.554 -0.125 0.000 3.086 47 T HA 0.132 4.467 4.350 -0.025 0.000 0.250 47 T C 0.656 175.298 174.700 -0.097 0.000 1.074 47 T CA 0.073 62.103 62.100 -0.117 0.000 0.988 47 T CB -0.899 67.884 68.868 -0.141 0.000 0.988 47 T HN 0.726 nan 8.240 nan 0.000 0.530 48 H N 1.495 120.562 119.070 -0.005 0.000 2.897 48 H HA 0.126 4.667 4.556 -0.025 0.000 0.347 48 H C 0.571 175.895 175.328 -0.006 0.000 1.068 48 H CA -0.359 55.687 56.048 -0.005 0.000 1.426 48 H CB 0.445 30.203 29.762 -0.007 0.000 1.410 48 H HN 0.156 nan 8.280 nan 0.000 0.597 54 A N 5.331 128.147 122.820 -0.007 0.000 2.299 54 A HA 1.024 5.329 4.320 -0.025 0.000 0.332 54 A C -2.649 174.940 177.584 0.008 0.000 1.131 54 A CA -1.658 50.378 52.037 -0.002 0.000 0.844 54 A CB 0.635 19.636 19.000 0.002 0.000 1.251 54 A HN 0.570 nan 8.150 nan 0.000 0.486 55 P HA 0.371 nan 4.420 nan 0.000 0.282 55 P C -0.716 176.596 177.300 0.020 0.000 1.259 55 P CA -0.419 62.690 63.100 0.015 0.000 0.826 55 P CB 0.700 32.408 31.700 0.013 0.000 1.064 56 I N 0.836 121.419 120.570 0.022 0.000 2.533 56 I HA 0.182 4.337 4.170 -0.025 0.000 0.284 56 I C 1.770 177.902 176.117 0.025 0.000 1.109 56 I CA 0.916 62.232 61.300 0.026 0.000 1.412 56 I CB -0.888 37.128 38.000 0.026 0.000 1.396 56 I HN 0.896 nan 8.210 nan 0.000 0.543 57 G N 4.464 113.281 108.800 0.028 0.000 2.179 57 G HA2 -0.149 3.797 3.960 -0.025 0.000 0.220 57 G HA3 -0.149 3.797 3.960 -0.025 0.000 0.220 57 G C 0.631 175.547 174.900 0.026 0.000 0.990 57 G CA -0.227 44.888 45.100 0.025 0.000 0.646 57 G HN 1.019 nan 8.290 nan 0.000 0.517 58 G N 0.214 109.032 108.800 0.029 0.000 2.491 58 G HA2 0.466 4.412 3.960 -0.025 0.000 0.242 58 G HA3 0.466 4.412 3.960 -0.025 0.000 0.242 58 G C 0.036 174.960 174.900 0.040 0.000 1.266 58 G CA -0.015 45.105 45.100 0.034 0.000 0.844 58 G HN 0.435 nan 8.290 nan 0.000 0.571 59 K N 1.027 121.454 120.400 0.045 0.000 2.182 59 K HA 0.480 4.785 4.320 -0.025 0.000 0.262 59 K C -0.684 175.946 176.600 0.049 0.000 0.957 59 K CA -0.454 55.860 56.287 0.045 0.000 0.842 59 K CB 2.123 34.648 32.500 0.042 0.000 1.099 59 K HN 0.262 nan 8.250 nan 0.000 0.438 60 L N 4.134 125.372 121.223 0.024 0.000 2.346 60 L HA 0.480 4.805 4.340 -0.025 0.000 0.274 60 L C -1.985 174.832 176.870 -0.088 0.000 1.007 60 L CA -2.210 52.603 54.840 -0.045 0.000 0.818 60 L CB 1.673 43.716 42.059 -0.027 0.000 1.284 60 L HN 0.476 nan 8.230 nan 0.000 0.424 64 A N 1.253 123.692 122.820 -0.634 0.000 2.427 64 A HA 0.366 4.671 4.320 -0.025 0.000 0.225 64 A C 0.960 178.298 177.584 -0.411 0.000 1.257 64 A CA 0.592 52.296 52.037 -0.555 0.000 0.985 64 A CB 0.351 18.901 19.000 -0.750 0.000 1.136 64 A HN 0.469 nan 8.150 nan 0.000 0.538 65 S N -1.313 114.165 115.700 -0.371 0.000 2.687 65 S HA 0.564 5.019 4.470 -0.025 0.000 0.283 65 S C 1.288 175.833 174.600 -0.092 0.000 1.170 65 S CA 0.143 58.209 58.200 -0.222 0.000 1.008 65 S CB 1.312 64.379 63.200 -0.221 0.000 1.026 65 S HN 0.557 nan 8.310 nan 0.000 0.541 66 G N 0.800 109.579 108.800 -0.034 0.000 2.433 66 G HA2 0.016 3.961 3.960 -0.025 0.000 0.216 66 G HA3 0.016 3.961 3.960 -0.025 0.000 0.216 66 G C 1.557 176.436 174.900 -0.036 0.000 1.186 66 G CA 0.727 45.825 45.100 -0.004 0.000 0.779 66 G HN 1.124 nan 8.290 nan 0.000 0.543 67 A N 0.875 123.668 122.820 -0.044 0.000 1.902 67 A HA 0.130 4.435 4.320 -0.025 0.000 0.217 67 A C 2.703 180.280 177.584 -0.012 0.000 1.181 67 A CA 2.165 54.144 52.037 -0.097 0.000 0.623 67 A CB -1.111 17.877 19.000 -0.020 0.000 0.818 67 A HN 0.559 nan 8.150 nan 0.000 0.443 68 G N -0.256 108.586 108.800 0.070 0.000 2.446 68 G HA2 -0.242 3.703 3.960 -0.025 0.000 0.217 68 G HA3 -0.242 3.703 3.960 -0.025 0.000 0.217 68 G C 1.654 176.621 174.900 0.111 0.000 1.168 68 G CA 1.080 46.265 45.100 0.142 0.000 0.771 68 G HN 0.583 nan 8.290 nan 0.000 0.551 69 K N 0.598 121.015 120.400 0.028 0.000 2.217 69 K HA 0.164 4.469 4.320 -0.025 0.000 0.202 69 K C 2.879 179.489 176.600 0.015 0.000 1.051 69 K CA 0.683 56.988 56.287 0.030 0.000 0.952 69 K CB -0.089 32.417 32.500 0.009 0.000 0.736 69 K HN 0.276 nan 8.250 nan 0.000 0.453 70 A N 1.197 123.985 122.820 -0.054 0.000 1.902 70 A HA -0.138 4.167 4.320 -0.025 0.000 0.217 70 A C 1.864 179.374 177.584 -0.122 0.000 1.181 70 A CA 1.207 53.163 52.037 -0.135 0.000 0.623 70 A CB -0.596 18.234 19.000 -0.283 0.000 0.818 70 A HN 0.126 nan 8.150 nan 0.000 0.443 71 F N -0.624 119.309 119.950 -0.028 0.000 2.075 71 F HA -0.131 4.382 4.527 -0.024 0.000 0.297 71 F C 2.091 177.896 175.800 0.008 0.000 1.113 71 F CA 1.448 59.435 58.000 -0.022 0.000 1.218 71 F CB -0.929 38.062 39.000 -0.016 0.000 0.984 71 F HN 0.132 nan 8.300 nan 0.000 0.472 72 L N -0.059 121.296 121.223 0.220 0.000 2.081 72 L HA -0.219 4.106 4.340 -0.025 0.000 0.212 72 L C 2.429 179.352 176.870 0.088 0.000 1.080 72 L CA 1.711 56.624 54.840 0.122 0.000 0.754 72 L CB -0.969 41.145 42.059 0.092 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 A N -1.726 121.140 122.820 0.077 0.000 2.121 73 A HA -0.162 4.143 4.320 -0.025 0.000 0.218 73 A C 2.007 179.641 177.584 0.083 0.000 1.154 73 A CA 1.038 53.110 52.037 0.059 0.000 0.679 73 A CB -0.278 18.744 19.000 0.037 0.000 0.795 73 A HN 0.477 nan 8.150 nan 0.000 0.458 74 Q N -0.458 119.416 119.800 0.124 0.000 2.432 74 Q HA 0.229 4.555 4.340 -0.025 0.000 0.205 74 Q C 0.422 176.498 176.000 0.127 0.000 0.945 74 Q CA 0.294 56.196 55.803 0.164 0.000 0.924 74 Q CB -0.259 28.633 28.738 0.256 0.000 1.016 74 Q HN 0.626 nan 8.270 nan 0.000 0.503 75 L N 1.211 122.492 121.223 0.098 0.000 2.421 75 L HA 0.194 4.519 4.340 -0.025 0.000 0.263 75 L C 0.862 177.756 176.870 0.041 0.000 1.122 75 L CA -0.575 54.303 54.840 0.064 0.000 0.804 75 L CB 0.789 42.874 42.059 0.043 0.000 1.150 75 L HN -0.010 nan 8.230 nan 0.000 0.457 76 S N -0.277 115.439 115.700 0.027 0.000 2.614 76 S HA 0.101 4.556 4.470 -0.025 0.000 0.265 76 S C 0.731 175.334 174.600 0.004 0.000 1.303 76 S CA -0.605 57.604 58.200 0.016 0.000 1.000 76 S CB 0.920 64.127 63.200 0.012 0.000 0.935 76 S HN 0.673 nan 8.310 nan 0.000 0.551 77 E N 0.383 120.583 120.200 0.000 0.000 2.204 77 E HA -0.187 4.148 4.350 -0.025 0.000 0.195 77 E C 1.776 178.365 176.600 -0.018 0.000 0.990 77 E CA 1.169 57.563 56.400 -0.009 0.000 0.821 77 E CB -0.065 29.630 29.700 -0.008 0.000 0.750 77 E HN 0.859 nan 8.360 nan 0.000 0.477 78 E N 0.987 121.180 120.200 -0.012 0.000 2.076 78 E HA -0.173 4.163 4.350 -0.025 0.000 0.190 78 E C 1.913 178.498 176.600 -0.025 0.000 0.979 78 E CA 0.640 57.031 56.400 -0.015 0.000 0.807 78 E CB 0.178 29.875 29.700 -0.004 0.000 0.761 78 E HN 0.256 nan 8.360 nan 0.000 0.454 79 Q N -0.082 119.705 119.800 -0.022 0.000 2.291 79 Q HA -0.101 4.224 4.340 -0.025 0.000 0.205 79 Q C 2.166 178.130 176.000 -0.061 0.000 0.970 79 Q CA 1.114 56.895 55.803 -0.038 0.000 0.876 79 Q CB 0.179 28.901 28.738 -0.028 0.000 0.935 79 Q HN 0.173 nan 8.270 nan 0.000 0.455 80 V N 0.319 120.203 119.914 -0.050 0.000 2.358 80 V HA -0.228 3.877 4.120 -0.025 0.000 0.246 80 V C 2.089 178.119 176.094 -0.107 0.000 1.047 80 V CA 2.080 64.344 62.300 -0.060 0.000 1.035 80 V CB -0.761 31.042 31.823 -0.035 0.000 0.658 80 V HN 0.402 nan 8.190 nan 0.000 0.452 81 T N -0.064 114.419 114.554 -0.118 0.000 2.708 81 T HA -0.218 4.117 4.350 -0.025 0.000 0.266 81 T C 1.899 176.424 174.700 -0.292 0.000 1.037 81 T CA 1.559 63.533 62.100 -0.211 0.000 1.146 81 T CB -0.258 68.528 68.868 -0.137 0.000 0.865 81 T HN 0.463 nan 8.240 nan 0.000 0.435 82 K N 0.572 120.899 120.400 -0.122 0.000 2.209 82 K HA 0.045 4.351 4.320 -0.025 0.000 0.204 82 K C 2.068 178.638 176.600 -0.050 0.000 1.048 82 K CA 0.774 57.045 56.287 -0.027 0.000 0.940 82 K CB -0.172 32.327 32.500 -0.001 0.000 0.729 82 K HN 0.266 nan 8.250 nan 0.000 0.451 83 L N 0.436 121.591 121.223 -0.113 0.000 2.477 83 L HA 0.083 4.408 4.340 -0.025 0.000 0.220 83 L C 1.442 178.263 176.870 -0.081 0.000 1.106 83 L CA 0.370 55.145 54.840 -0.108 0.000 0.851 83 L CB 0.281 42.239 42.059 -0.167 0.000 0.994 83 L HN 0.074 nan 8.230 nan 0.000 0.462 84 L N -1.106 120.026 121.223 -0.152 0.000 2.552 84 L HA -0.066 4.259 4.340 -0.025 0.000 0.227 84 L C 1.724 178.524 176.870 -0.117 0.000 1.146 84 L CA 0.557 55.305 54.840 -0.152 0.000 0.858 84 L CB -0.555 41.380 42.059 -0.208 0.000 0.969 84 L HN 0.423 nan 8.230 nan 0.000 0.451 85 H N 0.068 119.123 119.070 -0.026 0.000 2.431 85 H HA 0.005 4.560 4.556 -0.002 0.000 0.295 85 H C 2.014 177.336 175.328 -0.010 0.000 1.038 85 H CA 0.617 56.653 56.048 -0.020 0.000 1.360 85 H CB 0.377 30.129 29.762 -0.017 0.000 1.433 85 H HN 0.262 nan 8.280 nan 0.000 0.536 86 R N 0.059 120.632 120.500 0.122 0.000 2.317 86 R HA 0.121 4.446 4.340 -0.025 0.000 0.208 86 R C 0.541 176.881 176.300 0.066 0.000 0.914 86 R CA 0.369 56.519 56.100 0.083 0.000 1.060 86 R CB 0.429 30.780 30.300 0.086 0.000 1.015 86 R HN 0.039 nan 8.270 nan 0.000 0.498 87 K N 0.835 121.266 120.400 0.051 0.000 2.477 87 K HA 0.175 4.480 4.320 -0.025 0.000 0.208 87 K C 0.392 177.010 176.600 0.030 0.000 1.117 87 K CA 0.551 56.871 56.287 0.055 0.000 1.039 87 K CB 1.473 34.016 32.500 0.072 0.000 0.937 87 K HN 0.356 nan 8.250 nan 0.000 0.570 88 G N 1.710 110.510 108.800 -0.000 0.000 2.915 88 G HA2 -0.276 3.669 3.960 -0.025 0.000 0.291 88 G HA3 -0.276 3.669 3.960 -0.025 0.000 0.291 88 G C -0.195 174.595 174.900 -0.183 0.000 1.445 88 G CA -0.390 44.683 45.100 -0.045 0.000 0.938 88 G HN 0.253 nan 8.290 nan 0.000 0.556 89 L N 0.794 121.876 121.223 -0.234 0.000 2.678 89 L HA 0.240 4.565 4.340 -0.025 0.000 0.250 89 L C 0.929 177.658 176.870 -0.236 0.000 1.455 89 L CA -0.757 53.763 54.840 -0.533 0.000 0.823 89 L CB 0.588 42.437 42.059 -0.350 0.000 1.107 89 L HN 0.825 nan 8.230 nan 0.000 0.514 90 H N 1.752 120.739 119.070 -0.139 0.000 3.001 90 H HA 0.144 4.684 4.556 -0.026 0.000 0.334 90 H C -0.038 175.317 175.328 0.045 0.000 1.034 90 H CA 0.142 56.141 56.048 -0.081 0.000 1.420 90 H CB 1.435 31.050 29.762 -0.244 0.000 1.405 90 H HN 0.469 nan 8.280 nan 0.000 0.593 91 A N 6.397 128.775 122.820 -0.737 0.000 2.807 91 A HA 0.106 4.411 4.320 -0.025 0.000 0.307 91 A C 0.201 177.364 177.584 -0.702 0.000 1.532 91 A CA -0.572 51.185 52.037 -0.468 0.000 1.215 91 A CB -0.785 18.068 19.000 -0.245 0.000 1.127 91 A HN 0.831 nan 8.150 nan 0.000 0.543 92 Y N 1.835 121.908 120.300 -0.379 0.000 2.333 92 Y HA -0.098 4.437 4.550 -0.025 0.000 0.290 92 Y C 1.824 177.666 175.900 -0.096 0.000 1.144 92 Y CA 1.824 59.881 58.100 -0.071 0.000 1.228 92 Y CB 0.118 38.646 38.460 0.113 0.000 0.985 92 Y HN 0.692 nan 8.280 nan 0.000 0.542 93 T N -4.596 109.951 114.554 -0.011 0.000 2.731 93 T HA 0.200 4.535 4.350 -0.025 0.000 0.300 93 T C 0.253 174.858 174.700 -0.159 0.000 1.283 93 T CA -0.338 61.659 62.100 -0.172 0.000 1.005 93 T CB 0.783 69.450 68.868 -0.336 0.000 1.420 93 T HN 0.251 nan 8.240 nan 0.000 0.503 94 H N -0.235 118.835 119.070 -0.000 0.000 2.545 94 H HA 0.487 5.028 4.556 -0.025 0.000 0.282 94 H C 1.616 176.934 175.328 -0.016 0.000 1.020 94 H CA 1.096 57.138 56.048 -0.011 0.000 1.243 94 H CB -0.562 29.194 29.762 -0.010 0.000 1.377 94 H HN 0.737 nan 8.280 nan 0.000 0.581 95 A N 0.362 123.216 122.820 0.056 0.000 2.252 95 A HA 0.132 4.437 4.320 -0.025 0.000 0.213 95 A C 0.924 178.508 177.584 -0.000 0.000 1.188 95 A CA 0.014 52.093 52.037 0.071 0.000 0.863 95 A CB -0.298 18.730 19.000 0.046 0.000 0.893 95 A HN 0.365 nan 8.150 nan 0.000 0.495 96 T N 1.984 116.535 114.554 -0.006 0.000 2.908 96 T HA 0.276 4.611 4.350 -0.025 0.000 0.301 96 T C 0.142 174.888 174.700 0.077 0.000 1.019 96 T CA 0.258 62.380 62.100 0.037 0.000 1.152 96 T CB 0.097 69.017 68.868 0.086 0.000 0.966 96 T HN 0.258 nan 8.240 nan 0.000 0.540 97 L N 4.151 125.438 121.223 0.106 0.000 2.433 97 L HA 0.163 4.488 4.340 -0.025 0.000 0.275 97 L C 1.399 178.366 176.870 0.161 0.000 1.128 97 L CA -0.388 54.532 54.840 0.133 0.000 0.875 97 L CB 0.322 42.460 42.059 0.132 0.000 1.171 97 L HN 0.622 nan 8.230 nan 0.000 0.463 98 V N -0.803 119.182 119.914 0.118 0.000 3.605 98 V HA 0.151 4.256 4.120 -0.025 0.000 0.284 98 V C 0.802 176.911 176.094 0.025 0.000 1.386 98 V CA -0.048 62.282 62.300 0.051 0.000 1.053 98 V CB 0.750 32.590 31.823 0.028 0.000 0.857 98 V HN 0.675 nan 8.190 nan 0.000 0.436 99 S N 1.256 116.996 115.700 0.066 0.000 2.438 99 S HA 0.544 4.999 4.470 -0.025 0.000 0.316 99 S C -1.476 173.084 174.600 -0.066 0.000 1.084 99 S CA -1.127 57.051 58.200 -0.036 0.000 1.107 99 S CB 1.603 64.704 63.200 -0.164 0.000 0.981 99 S HN 0.146 nan 8.310 nan 0.000 0.466 100 P HA -0.154 nan 4.420 nan 0.000 0.217 100 P C 1.453 178.706 177.300 -0.078 0.000 1.148 100 P CA 0.843 63.901 63.100 -0.070 0.000 0.834 100 P CB 0.061 31.710 31.700 -0.084 0.000 0.783 101 V N -0.560 119.262 119.914 -0.153 0.000 2.237 101 V HA -0.280 3.826 4.120 -0.025 0.000 0.245 101 V C 2.376 178.404 176.094 -0.110 0.000 1.046 101 V CA 2.046 64.241 62.300 -0.175 0.000 1.007 101 V CB -1.412 30.233 31.823 -0.297 0.000 0.638 101 V HN 0.213 nan 8.190 nan 0.000 0.445 102 H N -0.619 118.452 119.070 0.002 0.000 2.352 102 H HA -0.144 4.398 4.556 -0.024 0.000 0.299 102 H C 2.156 177.489 175.328 0.009 0.000 1.097 102 H CA 1.930 57.982 56.048 0.006 0.000 1.311 102 H CB -0.607 29.160 29.762 0.009 0.000 1.377 102 H HN 0.312 nan 8.280 nan 0.000 0.504 103 L N 1.445 122.743 121.223 0.124 0.000 1.971 103 L HA -0.205 4.120 4.340 -0.025 0.000 0.215 103 L C 2.170 179.070 176.870 0.050 0.000 1.072 103 L CA 1.924 56.812 54.840 0.080 0.000 0.758 103 L CB -0.426 41.668 42.059 0.058 0.000 0.889 103 L HN 0.025 nan 8.230 nan 0.000 0.433 104 K N -0.806 119.609 120.400 0.024 0.000 2.152 104 K HA -0.217 4.088 4.320 -0.025 0.000 0.206 104 K C 2.122 178.736 176.600 0.023 0.000 1.048 104 K CA 1.499 57.794 56.287 0.014 0.000 0.933 104 K CB -0.203 32.294 32.500 -0.005 0.000 0.721 104 K HN 0.487 nan 8.250 nan 0.000 0.447 105 E N 1.147 121.370 120.200 0.039 0.000 2.072 105 E HA -0.222 4.113 4.350 -0.025 0.000 0.191 105 E C 1.521 178.143 176.600 0.036 0.000 0.985 105 E CA 1.393 57.818 56.400 0.042 0.000 0.801 105 E CB 0.068 29.811 29.700 0.071 0.000 0.750 105 E HN 0.203 nan 8.360 nan 0.000 0.452 106 D N 0.111 120.537 120.400 0.044 0.000 2.144 106 D HA -0.117 4.508 4.640 -0.025 0.000 0.200 106 D C 2.105 178.414 176.300 0.016 0.000 0.978 106 D CA 0.841 54.860 54.000 0.031 0.000 0.833 106 D CB -0.052 40.770 40.800 0.036 0.000 0.961 106 D HN 0.181 nan 8.370 nan 0.000 0.470 107 L N -0.220 121.015 121.223 0.021 0.000 2.275 107 L HA 0.001 4.326 4.340 -0.025 0.000 0.215 107 L C 2.401 179.275 176.870 0.006 0.000 1.119 107 L CA 0.791 55.640 54.840 0.015 0.000 0.790 107 L CB -0.346 41.727 42.059 0.024 0.000 0.919 107 L HN 0.085 nan 8.230 nan 0.000 0.443 108 A N -0.789 122.034 122.820 0.005 0.000 1.930 108 A HA -0.131 4.174 4.320 -0.025 0.000 0.215 108 A C 2.235 179.810 177.584 -0.014 0.000 1.176 108 A CA 0.794 52.831 52.037 -0.000 0.000 0.632 108 A CB -0.158 18.845 19.000 0.004 0.000 0.819 108 A HN 0.289 nan 8.150 nan 0.000 0.445 109 Q N -0.258 119.531 119.800 -0.018 0.000 2.172 109 Q HA -0.075 4.250 4.340 -0.025 0.000 0.200 109 Q C 2.057 178.005 176.000 -0.088 0.000 0.964 109 Q CA 1.815 57.593 55.803 -0.041 0.000 0.855 109 Q CB -1.046 27.676 28.738 -0.026 0.000 0.918 109 Q HN 0.638 nan 8.270 nan 0.000 0.444 110 T N 0.913 115.418 114.554 -0.080 0.000 2.788 110 T HA -0.106 4.230 4.350 -0.025 0.000 0.268 110 T C 1.846 176.488 174.700 -0.096 0.000 1.044 110 T CA 1.098 63.125 62.100 -0.123 0.000 1.139 110 T CB -0.020 68.811 68.868 -0.062 0.000 0.867 110 T HN 0.276 nan 8.240 nan 0.000 0.454 111 R N 0.795 121.268 120.500 -0.045 0.000 2.090 111 R HA 0.056 4.381 4.340 -0.025 0.000 0.228 111 R C 2.570 178.849 176.300 -0.034 0.000 1.110 111 R CA 0.979 57.066 56.100 -0.021 0.000 0.973 111 R CB -0.071 30.227 30.300 -0.003 0.000 0.869 111 R HN 0.361 nan 8.270 nan 0.000 0.440 112 K N 0.745 121.118 120.400 -0.046 0.000 2.002 112 K HA -0.175 4.130 4.320 -0.025 0.000 0.209 112 K C 2.126 178.695 176.600 -0.052 0.000 1.048 112 K CA 1.741 58.004 56.287 -0.041 0.000 0.930 112 K CB -0.145 32.333 32.500 -0.036 0.000 0.714 112 K HN 0.235 nan 8.250 nan 0.000 0.438 113 R N -0.154 120.277 120.500 -0.115 0.000 2.236 113 R HA 0.027 4.352 4.340 -0.025 0.000 0.208 113 R C 1.164 177.425 176.300 -0.064 0.000 1.036 113 R CA 1.159 57.179 56.100 -0.134 0.000 1.001 113 R CB 0.033 30.131 30.300 -0.336 0.000 0.896 113 R HN 0.324 nan 8.270 nan 0.000 0.464 114 G N 0.369 109.126 108.800 -0.071 0.000 2.195 114 G HA2 -0.300 3.645 3.960 -0.025 0.000 0.246 114 G HA3 -0.300 3.645 3.960 -0.025 0.000 0.246 114 G C -0.088 174.895 174.900 0.138 0.000 0.984 114 G CA 0.441 45.580 45.100 0.064 0.000 0.633 114 G HN 0.626 nan 8.290 nan 0.000 0.525 115 Y N -0.465 119.839 120.300 0.006 0.000 2.609 115 Y HA 0.768 5.304 4.550 -0.024 0.000 0.336 115 Y C 0.030 175.943 175.900 0.021 0.000 1.129 115 Y CA -0.966 57.132 58.100 -0.004 0.000 1.040 115 Y CB 0.597 39.046 38.460 -0.018 0.000 1.310 115 Y HN 0.657 nan 8.280 nan 0.000 0.460 116 S N 1.531 117.284 115.700 0.089 0.000 2.672 116 S HA 0.738 5.193 4.470 -0.025 0.000 0.276 116 S C -1.276 173.492 174.600 0.280 0.000 1.207 116 S CA -0.431 57.812 58.200 0.071 0.000 1.002 116 S CB 1.711 64.934 63.200 0.039 0.000 0.998 116 S HN 0.852 nan 8.310 nan 0.000 0.542 117 F N 2.010 121.981 119.950 0.035 0.000 2.831 117 F HA 0.386 4.899 4.527 -0.024 0.000 0.346 117 F C -1.432 174.387 175.800 0.031 0.000 1.224 117 F CA -1.632 56.419 58.000 0.085 0.000 1.048 117 F CB 1.360 40.435 39.000 0.125 0.000 1.339 117 F HN 0.781 nan 8.300 nan 0.000 0.514 118 D N 4.023 124.425 120.400 0.003 0.000 2.396 118 D HA 0.158 4.784 4.640 -0.025 0.000 0.225 118 D C -0.939 175.109 176.300 -0.419 0.000 1.121 118 D CA 0.034 53.912 54.000 -0.203 0.000 0.853 118 D CB 0.712 41.463 40.800 -0.081 0.000 1.043 118 D HN 0.405 nan 8.370 nan 0.000 0.500 119 D N 3.805 123.802 120.400 -0.671 0.000 2.518 119 D HA 0.125 4.750 4.640 -0.025 0.000 0.230 119 D C -0.234 175.904 176.300 -0.270 0.000 1.138 119 D CA -0.163 53.454 54.000 -0.638 0.000 0.964 119 D CB -0.240 40.029 40.800 -0.885 0.000 1.011 119 D HN 0.544 nan 8.370 nan 0.000 0.517 120 E N 1.402 121.501 120.200 -0.170 0.000 2.791 120 E HA -0.262 4.073 4.350 -0.025 0.000 0.271 120 E C 0.307 176.833 176.600 -0.124 0.000 1.044 120 E CA 0.561 56.894 56.400 -0.112 0.000 0.814 120 E CB -0.716 28.944 29.700 -0.067 0.000 1.400 120 E HN 0.672 nan 8.360 nan 0.000 0.423 121 E N -1.020 119.107 120.200 -0.121 0.000 2.385 121 E HA -0.032 4.303 4.350 -0.025 0.000 0.194 121 E C 1.702 178.268 176.600 -0.056 0.000 1.013 121 E CA 0.528 56.869 56.400 -0.097 0.000 0.866 121 E CB 0.109 29.735 29.700 -0.124 0.000 0.832 121 E HN 0.468 nan 8.360 nan 0.000 0.500 122 H N -0.621 118.320 119.070 -0.215 0.000 2.615 122 H HA 0.442 4.984 4.556 -0.024 0.000 0.275 122 H C -0.215 175.005 175.328 -0.180 0.000 0.981 122 H CA 0.298 56.154 56.048 -0.319 0.000 1.252 122 H CB 0.836 30.388 29.762 -0.351 0.000 1.447 122 H HN 0.080 nan 8.280 nan 0.000 0.498 123 A N 0.882 123.648 122.820 -0.090 0.000 2.577 123 A HA 0.342 4.647 4.320 -0.025 0.000 0.297 123 A C -1.358 176.167 177.584 -0.099 0.000 1.060 123 A CA -0.738 51.228 52.037 -0.119 0.000 0.697 123 A CB 0.681 19.546 19.000 -0.225 0.000 1.281 123 A HN 0.205 nan 8.150 nan 0.000 0.402 124 L N 1.767 122.941 121.223 -0.083 0.000 2.490 124 L HA 0.400 4.725 4.340 -0.025 0.000 0.274 124 L C 1.638 178.484 176.870 -0.040 0.000 1.201 124 L CA 1.505 56.309 54.840 -0.060 0.000 0.869 124 L CB 0.351 42.393 42.059 -0.028 0.000 1.123 124 L HN 1.700 nan 8.230 nan 0.000 0.484 125 G N 2.529 111.316 108.800 -0.022 0.000 2.205 125 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.261 125 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.261 125 G C -0.441 174.438 174.900 -0.034 0.000 0.980 125 G CA 0.198 45.286 45.100 -0.020 0.000 0.632 125 G HN 0.454 nan 8.290 nan 0.000 0.533 126 L N 0.825 122.017 121.223 -0.051 0.000 2.322 126 L HA 0.899 5.224 4.340 -0.025 0.000 0.281 126 L C 0.134 176.977 176.870 -0.045 0.000 1.014 126 L CA -1.085 53.719 54.840 -0.059 0.000 0.815 126 L CB 1.233 43.235 42.059 -0.094 0.000 1.247 126 L HN 0.221 nan 8.230 nan 0.000 0.421 127 R N 3.625 124.113 120.500 -0.021 0.000 2.750 127 R HA 0.755 5.080 4.340 -0.025 0.000 0.281 127 R C -1.687 174.634 176.300 0.035 0.000 0.972 127 R CA -0.648 55.474 56.100 0.036 0.000 0.912 127 R CB 1.983 32.371 30.300 0.145 0.000 1.187 127 R HN 0.753 nan 8.270 nan 0.000 0.464 128 C N 3.435 122.794 119.300 0.099 0.000 2.783 128 C HA 0.708 5.153 4.460 -0.025 0.000 0.312 128 C C -1.916 173.181 174.990 0.178 0.000 1.182 128 C CA -0.596 58.463 59.018 0.070 0.000 1.432 128 C CB 0.909 28.667 27.740 0.030 0.000 1.933 128 C HN 0.668 nan 8.230 nan 0.000 0.473 129 L N 4.658 125.938 121.223 0.096 0.000 2.386 129 L HA 0.953 5.278 4.340 -0.025 0.000 0.271 129 L C 0.224 177.132 176.870 0.063 0.000 0.993 129 L CA 0.063 54.986 54.840 0.139 0.000 0.819 129 L CB 1.720 43.784 42.059 0.007 0.000 1.294 129 L HN 1.023 nan 8.230 nan 0.000 0.414 130 A N 1.785 124.664 122.820 0.098 0.000 2.594 130 A HA 1.040 5.345 4.320 -0.025 0.000 0.291 130 A C -1.644 175.939 177.584 -0.001 0.000 1.105 130 A CA -0.119 51.917 52.037 -0.002 0.000 0.694 130 A CB 1.936 20.900 19.000 -0.059 0.000 1.291 130 A HN 0.974 nan 8.150 nan 0.000 0.410 131 A N -0.322 122.441 122.820 -0.095 0.000 2.547 131 A HA 0.632 4.937 4.320 -0.025 0.000 0.297 131 A C -0.509 176.906 177.584 -0.281 0.000 1.056 131 A CA -0.378 51.595 52.037 -0.106 0.000 0.688 131 A CB 0.583 19.577 19.000 -0.011 0.000 1.282 131 A HN 1.371 nan 8.150 nan 0.000 0.400 132 C N 0.814 119.883 119.300 -0.385 0.000 2.520 132 C HA 0.601 5.046 4.460 -0.025 0.000 0.376 132 C C 0.397 174.889 174.990 -0.830 0.000 1.268 132 C CA 0.017 58.596 59.018 -0.731 0.000 2.414 132 C CB -0.227 26.954 27.740 -0.933 0.000 2.521 132 C HN 0.626 nan 8.230 nan 0.000 0.618 133 I N 1.569 121.548 120.570 -0.984 0.000 2.433 133 I HA 0.432 4.587 4.170 -0.025 0.000 0.292 133 I C -0.757 174.733 176.117 -1.045 0.000 1.001 133 I CA 0.047 60.838 61.300 -0.848 0.000 1.119 133 I CB 0.827 38.336 38.000 -0.820 0.000 1.289 133 I HN 0.456 nan 8.210 nan 0.000 0.438 134 F N 3.641 123.442 119.950 -0.247 0.000 2.492 134 F HA 0.391 4.903 4.527 -0.026 0.000 0.327 134 F C 0.326 176.169 175.800 0.073 0.000 1.079 134 F CA -0.860 57.102 58.000 -0.062 0.000 0.967 134 F CB 1.089 40.087 39.000 -0.002 0.000 1.169 134 F HN 0.448 nan 8.300 nan 0.000 0.472 135 D N 0.041 120.616 120.400 0.292 0.000 2.506 135 D HA 0.098 4.723 4.640 -0.025 0.000 0.272 135 D C 0.989 177.390 176.300 0.170 0.000 1.214 135 D CA -0.514 53.509 54.000 0.038 0.000 1.067 135 D CB 0.219 40.793 40.800 -0.376 0.000 1.117 135 D HN 0.582 nan 8.370 nan 0.000 0.578 136 E N -0.539 119.737 120.200 0.126 0.000 2.401 136 E HA -0.247 4.088 4.350 -0.025 0.000 0.199 136 E C 0.497 177.064 176.600 -0.055 0.000 1.023 136 E CA 1.136 57.538 56.400 0.003 0.000 0.859 136 E CB -0.538 29.108 29.700 -0.090 0.000 0.780 136 E HN 0.522 nan 8.360 nan 0.000 0.523 137 H N 0.863 120.028 119.070 0.159 0.000 2.529 137 H HA 0.337 4.878 4.556 -0.024 0.000 0.277 137 H C 0.270 175.673 175.328 0.126 0.000 1.004 137 H CA 0.170 56.295 56.048 0.129 0.000 1.167 137 H CB 0.162 30.005 29.762 0.134 0.000 1.445 137 H HN 0.126 nan 8.280 nan 0.000 0.554 138 R N 0.854 121.486 120.500 0.221 0.000 3.531 138 R HA -0.141 4.184 4.340 -0.025 0.000 0.280 138 R C -0.751 175.727 176.300 0.297 0.000 1.130 138 R CA 0.501 56.695 56.100 0.156 0.000 0.757 138 R CB -1.357 28.957 30.300 0.023 0.000 1.218 138 R HN 0.464 nan 8.270 nan 0.000 0.454 139 E N 0.736 121.183 120.200 0.412 0.000 2.212 139 E HA 0.326 4.661 4.350 -0.025 0.000 0.268 139 E C -2.400 174.448 176.600 0.414 0.000 0.902 139 E CA -2.195 54.457 56.400 0.420 0.000 0.779 139 E CB 2.021 31.913 29.700 0.319 0.000 1.172 139 E HN -0.042 nan 8.360 nan 0.000 0.409 140 P HA 0.046 nan 4.420 nan 0.000 0.276 140 P C -0.548 176.853 177.300 0.169 0.000 1.243 140 P CA 0.047 63.120 63.100 -0.044 0.000 0.768 140 P CB 0.113 31.827 31.700 0.025 0.000 0.856 141 F N 1.715 121.643 119.950 -0.037 0.000 2.817 141 F HA 0.741 5.252 4.527 -0.026 0.000 0.333 141 F C -0.135 175.716 175.800 0.085 0.000 1.085 141 F CA -0.664 57.351 58.000 0.025 0.000 1.170 141 F CB 0.257 39.184 39.000 -0.123 0.000 1.066 141 F HN 0.391 nan 8.300 nan 0.000 0.564 142 A N 0.821 123.388 122.820 -0.420 0.000 2.599 142 A HA 0.915 5.220 4.320 -0.025 0.000 0.290 142 A C -1.610 175.707 177.584 -0.445 0.000 1.101 142 A CA -0.424 51.434 52.037 -0.298 0.000 0.674 142 A CB 0.880 19.536 19.000 -0.573 0.000 1.277 142 A HN 1.010 nan 8.150 nan 0.000 0.419 143 A N 0.112 122.725 122.820 -0.345 0.000 2.517 143 A HA 0.700 5.005 4.320 -0.025 0.000 0.297 143 A C -1.306 176.126 177.584 -0.253 0.000 1.050 143 A CA -0.142 51.617 52.037 -0.463 0.000 0.694 143 A CB 0.882 19.425 19.000 -0.761 0.000 1.277 143 A HN 1.735 nan 8.150 nan 0.000 0.400 144 I N 2.266 122.703 120.570 -0.223 0.000 2.441 144 I HA 0.732 4.887 4.170 -0.025 0.000 0.295 144 I C 0.088 176.138 176.117 -0.113 0.000 0.994 144 I CA 0.012 61.229 61.300 -0.138 0.000 1.144 144 I CB 1.837 39.765 38.000 -0.120 0.000 1.314 144 I HN 0.879 nan 8.210 nan 0.000 0.445 145 S N 6.688 122.338 115.700 -0.083 0.000 2.661 145 S HA 0.698 5.153 4.470 -0.025 0.000 0.285 145 S C -0.908 173.652 174.600 -0.067 0.000 1.138 145 S CA -0.811 57.349 58.200 -0.067 0.000 0.855 145 S CB 1.814 64.983 63.200 -0.053 0.000 1.136 145 S HN 0.524 nan 8.310 nan 0.000 0.484 146 I N 1.205 121.729 120.570 -0.075 0.000 2.530 146 I HA 0.643 4.798 4.170 -0.025 0.000 0.297 146 I C -0.720 175.331 176.117 -0.110 0.000 1.011 146 I CA -0.088 61.145 61.300 -0.111 0.000 1.107 146 I CB 2.342 40.240 38.000 -0.169 0.000 1.285 146 I HN 0.797 nan 8.210 nan 0.000 0.436 147 S N 2.804 118.436 115.700 -0.113 0.000 2.546 147 S HA 0.906 5.361 4.470 -0.025 0.000 0.272 147 S C -0.466 174.068 174.600 -0.109 0.000 1.140 147 S CA -0.737 57.407 58.200 -0.093 0.000 0.920 147 S CB 2.073 65.239 63.200 -0.056 0.000 1.083 147 S HN 0.960 nan 8.310 nan 0.000 0.476 148 G N 1.716 110.450 108.800 -0.110 0.000 2.488 148 G HA2 0.703 4.648 3.960 -0.025 0.000 0.301 148 G HA3 0.703 4.648 3.960 -0.025 0.000 0.301 148 G C -3.588 171.262 174.900 -0.085 0.000 1.339 148 G CA -0.926 44.112 45.100 -0.104 0.000 0.803 148 G HN 0.450 nan 8.290 nan 0.000 0.482 149 P HA 0.257 nan 4.420 nan 0.000 0.277 149 P C 1.349 178.624 177.300 -0.042 0.000 1.240 149 P CA -0.550 62.516 63.100 -0.057 0.000 0.798 149 P CB 1.305 32.969 31.700 -0.060 0.000 0.979 150 I N 0.008 120.570 120.570 -0.014 0.000 2.567 150 I HA -0.192 3.963 4.170 -0.025 0.000 0.257 150 I C 1.686 177.813 176.117 0.016 0.000 1.184 150 I CA 1.745 63.055 61.300 0.017 0.000 1.451 150 I CB -1.119 36.898 38.000 0.029 0.000 1.089 150 I HN 0.209 nan 8.210 nan 0.000 0.441 151 S N 0.738 116.434 115.700 -0.008 0.000 2.515 151 S HA 0.049 4.504 4.470 -0.025 0.000 0.231 151 S C 1.937 176.528 174.600 -0.015 0.000 0.987 151 S CA 0.271 58.465 58.200 -0.011 0.000 0.936 151 S CB -0.253 62.931 63.200 -0.027 0.000 0.766 151 S HN 0.604 nan 8.310 nan 0.000 0.528 152 R N -0.128 120.359 120.500 -0.023 0.000 2.276 152 R HA 0.429 4.754 4.340 -0.025 0.000 0.195 152 R C 0.181 176.532 176.300 0.086 0.000 0.908 152 R CA 0.166 56.262 56.100 -0.007 0.000 1.083 152 R CB 0.211 30.450 30.300 -0.101 0.000 1.182 152 R HN 0.380 nan 8.270 nan 0.000 0.608 153 I N 3.785 124.375 120.570 0.033 0.000 2.206 153 I HA 0.040 4.195 4.170 -0.025 0.000 0.292 153 I C 0.281 176.490 176.117 0.153 0.000 1.156 153 I CA -0.159 61.191 61.300 0.083 0.000 1.356 153 I CB 0.281 38.211 38.000 -0.116 0.000 1.494 153 I HN 0.142 nan 8.210 nan 0.000 0.601 154 T N -1.152 113.509 114.554 0.179 0.000 2.849 154 T HA 0.143 4.478 4.350 -0.025 0.000 0.284 154 T C 0.981 175.754 174.700 0.122 0.000 1.004 154 T CA -0.747 61.426 62.100 0.121 0.000 1.021 154 T CB 1.572 70.488 68.868 0.081 0.000 1.013 154 T HN 0.279 nan 8.240 nan 0.000 0.527 155 D N 1.188 121.650 120.400 0.103 0.000 2.126 155 D HA -0.175 4.450 4.640 -0.025 0.000 0.190 155 D C 1.985 178.314 176.300 0.047 0.000 1.001 155 D CA 1.811 55.868 54.000 0.094 0.000 0.841 155 D CB -0.394 40.456 40.800 0.083 0.000 0.949 155 D HN 0.867 nan 8.370 nan 0.000 0.446 156 D N 0.412 120.829 120.400 0.028 0.000 2.265 156 D HA -0.200 4.425 4.640 -0.025 0.000 0.208 156 D C 1.502 177.777 176.300 -0.042 0.000 0.977 156 D CA 0.763 54.760 54.000 -0.006 0.000 0.871 156 D CB -0.274 40.520 40.800 -0.010 0.000 0.925 156 D HN 0.249 nan 8.370 nan 0.000 0.485 157 R N 0.030 120.512 120.500 -0.029 0.000 2.334 157 R HA 0.177 4.502 4.340 -0.025 0.000 0.212 157 R C 2.298 178.545 176.300 -0.088 0.000 0.897 157 R CA -0.145 55.879 56.100 -0.126 0.000 1.056 157 R CB 0.496 30.718 30.300 -0.129 0.000 1.046 157 R HN 0.013 nan 8.270 nan 0.000 0.513 158 V N 1.326 121.230 119.914 -0.017 0.000 2.231 158 V HA -0.327 3.778 4.120 -0.025 0.000 0.248 158 V C 2.622 178.606 176.094 -0.184 0.000 1.054 158 V CA 2.664 64.902 62.300 -0.104 0.000 1.015 158 V CB -0.807 30.839 31.823 -0.296 0.000 0.638 158 V HN 0.511 nan 8.190 nan 0.000 0.444 159 T N -1.288 113.183 114.554 -0.137 0.000 2.803 159 T HA -0.278 4.057 4.350 -0.025 0.000 0.269 159 T C 1.703 176.277 174.700 -0.209 0.000 1.052 159 T CA 1.829 63.852 62.100 -0.128 0.000 1.136 159 T CB -0.363 68.485 68.868 -0.032 0.000 0.864 159 T HN 0.503 nan 8.240 nan 0.000 0.467 160 E N 0.919 120.981 120.200 -0.229 0.000 2.031 160 E HA -0.063 4.272 4.350 -0.025 0.000 0.193 160 E C 1.705 178.130 176.600 -0.293 0.000 0.994 160 E CA 1.179 57.410 56.400 -0.281 0.000 0.800 160 E CB -0.794 28.683 29.700 -0.372 0.000 0.752 160 E HN 0.522 nan 8.360 nan 0.000 0.447 161 F N 0.622 120.433 119.950 -0.231 0.000 2.161 161 F HA 0.018 4.530 4.527 -0.025 0.000 0.300 161 F C 2.330 177.889 175.800 -0.402 0.000 1.089 161 F CA 1.404 59.252 58.000 -0.253 0.000 1.282 161 F CB -1.104 37.760 39.000 -0.226 0.000 1.010 161 F HN 0.234 nan 8.300 nan 0.000 0.485 162 G N -0.480 108.026 108.800 -0.489 0.000 2.446 162 G HA2 -0.073 3.872 3.960 -0.025 0.000 0.217 162 G HA3 -0.073 3.872 3.960 -0.025 0.000 0.217 162 G C 1.198 175.779 174.900 -0.533 0.000 1.168 162 G CA 0.691 45.107 45.100 -1.141 0.000 0.771 162 G HN 0.544 nan 8.290 nan 0.000 0.551 166 I N 1.371 121.931 120.570 -0.017 0.000 2.163 166 I HA -0.261 3.894 4.170 -0.025 0.000 0.243 166 I C 2.321 178.447 176.117 0.015 0.000 1.085 166 I CA 2.632 63.951 61.300 0.032 0.000 1.347 166 I CB -0.291 37.743 38.000 0.058 0.000 1.044 166 I HN 0.394 nan 8.210 nan 0.000 0.408 167 K N 1.302 121.700 120.400 -0.004 0.000 2.026 167 K HA -0.205 4.100 4.320 -0.025 0.000 0.208 167 K C 2.178 178.775 176.600 -0.006 0.000 1.048 167 K CA 1.640 57.925 56.287 -0.003 0.000 0.929 167 K CB -0.170 32.322 32.500 -0.013 0.000 0.713 167 K HN 0.291 nan 8.250 nan 0.000 0.439 168 A N 0.979 123.788 122.820 -0.018 0.000 1.902 168 A HA -0.074 4.231 4.320 -0.025 0.000 0.217 168 A C 2.354 179.921 177.584 -0.028 0.000 1.181 168 A CA 1.813 53.834 52.037 -0.025 0.000 0.623 168 A CB -0.864 18.113 19.000 -0.038 0.000 0.818 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 A N -0.113 122.686 122.820 -0.034 0.000 1.902 169 A HA -0.179 4.126 4.320 -0.025 0.000 0.217 169 A C 2.146 179.725 177.584 -0.009 0.000 1.181 169 A CA 2.004 54.010 52.037 -0.052 0.000 0.623 169 A CB -0.476 18.490 19.000 -0.057 0.000 0.818 169 A HN 0.563 nan 8.150 nan 0.000 0.443 170 K N -0.049 120.366 120.400 0.025 0.000 2.057 170 K HA -0.200 4.105 4.320 -0.025 0.000 0.207 170 K C 1.834 178.461 176.600 0.045 0.000 1.049 170 K CA 1.738 58.056 56.287 0.051 0.000 0.931 170 K CB -0.214 32.312 32.500 0.044 0.000 0.714 170 K HN 0.639 nan 8.250 nan 0.000 0.440 171 E N 0.117 120.333 120.200 0.027 0.000 2.110 171 E HA -0.149 4.187 4.350 -0.025 0.000 0.193 171 E C 2.014 178.640 176.600 0.043 0.000 0.988 171 E CA 1.284 57.702 56.400 0.030 0.000 0.804 171 E CB 0.090 29.799 29.700 0.016 0.000 0.745 171 E HN 0.136 nan 8.360 nan 0.000 0.458 172 V N 1.078 121.008 119.914 0.026 0.000 2.283 172 V HA -0.220 3.885 4.120 -0.025 0.000 0.243 172 V C 2.336 178.482 176.094 0.086 0.000 1.039 172 V CA 2.060 64.382 62.300 0.036 0.000 1.016 172 V CB -0.797 31.007 31.823 -0.032 0.000 0.650 172 V HN 0.287 nan 8.190 nan 0.000 0.449 173 T N 0.854 115.445 114.554 0.062 0.000 2.665 173 T HA -0.222 4.113 4.350 -0.025 0.000 0.268 173 T C 1.911 176.735 174.700 0.205 0.000 1.035 173 T CA 1.878 64.062 62.100 0.140 0.000 1.151 173 T CB -0.417 68.545 68.868 0.156 0.000 0.862 173 T HN 0.279 nan 8.240 nan 0.000 0.438 174 L N 0.593 121.898 121.223 0.137 0.000 2.079 174 L HA -0.130 4.195 4.340 -0.025 0.000 0.210 174 L C 3.000 179.940 176.870 0.115 0.000 1.081 174 L CA 1.260 56.168 54.840 0.114 0.000 0.752 174 L CB -0.638 41.465 42.059 0.073 0.000 0.896 174 L HN 0.265 nan 8.230 nan 0.000 0.433 175 A N -0.973 121.920 122.820 0.123 0.000 1.969 175 A HA -0.262 4.043 4.320 -0.025 0.000 0.218 175 A C 2.154 179.822 177.584 0.139 0.000 1.169 175 A CA 1.311 53.415 52.037 0.111 0.000 0.635 175 A CB -0.725 18.338 19.000 0.106 0.000 0.810 175 A HN 0.491 nan 8.150 nan 0.000 0.445 176 Y N 0.693 121.050 120.300 0.095 0.000 2.163 176 Y HA 0.006 4.541 4.550 -0.024 0.000 0.288 176 Y C 2.399 178.338 175.900 0.065 0.000 1.136 176 Y CA 1.464 59.629 58.100 0.109 0.000 1.147 176 Y CB -0.753 37.836 38.460 0.214 0.000 0.987 176 Y HN 0.216 nan 8.280 nan 0.000 0.509 177 G N 0.073 108.940 108.800 0.111 0.000 2.432 177 G HA2 -0.099 3.846 3.960 -0.025 0.000 0.219 177 G HA3 -0.099 3.846 3.960 -0.025 0.000 0.219 177 G C 1.106 175.968 174.900 -0.064 0.000 1.135 177 G CA 0.594 45.694 45.100 -0.001 0.000 0.767 177 G HN 0.666 nan 8.290 nan 0.000 0.550 178 G N 0.000 108.784 108.800 -0.026 0.000 5.446 178 G HA2 0.000 3.945 3.960 -0.025 0.000 0.244 178 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 178 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925