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 1uc4_1_E DATA FIRST_RESID 47 DATA SEQUENCE FLTEVGEARQ GTQQDEVIIA VGPAFGLAQT VNIVGIPHKS ILREVIAGIE DATA SEQUENCE EEGIKARVIR CFKSSDVAFV AVEGNRLSGS GISIGIQSKG TTVIHQQGLP DATA SEQUENCE PLSNLELFPQ APLLTLETYR QIGKNAARYA KRESPQPVPT LNDQMARPKY DATA SEQUENCE QAKSAILHIK ETKYVVTGKN PQELRV 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 47 F HA 0.000 nan 4.527 nan 0.000 0.279 47 F C 0.000 175.827 175.800 0.045 0.000 0.967 47 F CA 0.000 58.020 58.000 0.033 0.000 1.383 47 F CB 0.000 39.014 39.000 0.023 0.000 1.145 48 L N 1.655 123.063 121.223 0.309 0.000 2.492 48 L HA 0.457 4.797 4.340 -0.000 0.000 0.258 48 L C -0.631 176.335 176.870 0.161 0.000 1.028 48 L CA -0.575 54.370 54.840 0.175 0.000 0.900 48 L CB 1.536 43.692 42.059 0.161 0.000 1.191 48 L HN 0.695 nan 8.230 nan 0.000 0.459 49 T N -3.056 111.579 114.554 0.136 0.000 2.916 49 T HA 0.100 4.450 4.350 -0.000 0.000 0.303 49 T C 0.990 175.743 174.700 0.089 0.000 1.025 49 T CA -0.403 61.767 62.100 0.117 0.000 1.142 49 T CB 2.187 71.110 68.868 0.091 0.000 0.947 49 T HN 0.534 nan 8.240 nan 0.000 0.544 50 E N 2.757 123.007 120.200 0.085 0.000 2.028 50 E HA -0.121 4.229 4.350 -0.000 0.000 0.217 50 E C 0.404 177.046 176.600 0.070 0.000 1.039 50 E CA 1.769 58.218 56.400 0.081 0.000 0.882 50 E CB -0.808 28.931 29.700 0.064 0.000 0.794 50 E HN 0.894 nan 8.360 nan 0.000 0.488 51 V N -2.113 117.832 119.914 0.051 0.000 3.620 51 V HA -0.154 3.966 4.120 -0.000 0.000 0.517 51 V C 0.864 176.980 176.094 0.036 0.000 0.682 51 V CA 0.498 62.822 62.300 0.040 0.000 2.072 51 V CB -1.600 30.246 31.823 0.038 0.000 2.489 51 V HN 0.658 nan 8.190 nan 0.000 0.513 52 G N 1.231 110.046 108.800 0.025 0.000 2.593 52 G HA2 0.329 4.289 3.960 -0.000 0.000 0.279 52 G HA3 0.329 4.289 3.960 -0.000 0.000 0.279 52 G C 0.052 174.967 174.900 0.026 0.000 1.329 52 G CA 0.528 45.639 45.100 0.018 0.000 1.036 52 G HN 1.217 nan 8.290 nan 0.000 0.555 53 E N -0.748 119.463 120.200 0.017 0.000 2.392 53 E HA 0.460 4.810 4.350 -0.000 0.000 0.259 53 E C 0.444 177.061 176.600 0.028 0.000 1.108 53 E CA -0.363 56.053 56.400 0.026 0.000 0.916 53 E CB 0.732 30.439 29.700 0.012 0.000 0.989 53 E HN 0.557 nan 8.360 nan 0.000 0.432 54 A N 3.322 126.163 122.820 0.035 0.000 2.252 54 A HA 0.605 4.925 4.320 -0.000 0.000 0.305 54 A C -0.207 177.389 177.584 0.020 0.000 1.097 54 A CA -0.520 51.533 52.037 0.026 0.000 0.849 54 A CB 0.931 19.948 19.000 0.028 0.000 1.142 54 A HN 0.632 nan 8.150 nan 0.000 0.499 55 R N -0.948 119.561 120.500 0.014 0.000 3.003 55 R HA 0.383 4.723 4.340 -0.000 0.000 0.251 55 R C -0.621 175.683 176.300 0.008 0.000 1.265 55 R CA -0.857 55.249 56.100 0.010 0.000 1.026 55 R CB 0.337 30.642 30.300 0.008 0.000 1.307 55 R HN 0.853 nan 8.270 nan 0.000 0.475 56 Q N -0.118 119.686 119.800 0.006 0.000 2.584 56 Q HA 0.242 4.582 4.340 -0.000 0.000 0.235 56 Q C 0.796 176.799 176.000 0.004 0.000 1.079 56 Q CA 1.172 56.978 55.803 0.005 0.000 0.977 56 Q CB 0.422 29.162 28.738 0.004 0.000 1.293 56 Q HN 0.722 nan 8.270 nan 0.000 0.553 57 G N -0.748 108.054 108.800 0.004 0.000 2.729 57 G HA2 0.122 4.082 3.960 -0.000 0.000 0.211 57 G HA3 0.122 4.082 3.960 -0.000 0.000 0.211 57 G C 0.035 174.937 174.900 0.004 0.000 1.182 57 G CA 0.726 45.828 45.100 0.004 0.000 0.851 57 G HN 0.769 nan 8.290 nan 0.000 0.607 58 T N -0.614 113.943 114.554 0.005 0.000 6.475 58 T HA -0.187 4.163 4.350 -0.000 0.000 0.281 58 T C 0.350 175.053 174.700 0.006 0.000 2.171 58 T CA 1.392 63.495 62.100 0.005 0.000 3.662 58 T CB -1.180 67.691 68.868 0.004 0.000 1.033 58 T HN 0.768 nan 8.240 nan 0.000 0.917 59 Q N 1.786 121.590 119.800 0.006 0.000 2.330 59 Q HA 0.619 4.959 4.340 -0.000 0.000 0.269 59 Q C 0.219 176.225 176.000 0.010 0.000 1.022 59 Q CA -0.877 54.930 55.803 0.007 0.000 0.796 59 Q CB 1.680 30.421 28.738 0.006 0.000 1.271 59 Q HN 0.434 nan 8.270 nan 0.000 0.450 60 Q N 0.620 120.427 119.800 0.012 0.000 2.329 60 Q HA 0.013 4.353 4.340 -0.000 0.000 0.208 60 Q C -0.208 175.803 176.000 0.018 0.000 0.934 60 Q CA 0.673 56.486 55.803 0.017 0.000 0.951 60 Q CB -0.040 28.709 28.738 0.019 0.000 1.017 60 Q HN 0.633 nan 8.270 nan 0.000 0.490 61 D N 0.129 120.537 120.400 0.014 0.000 2.738 61 D HA 0.051 4.691 4.640 -0.000 0.000 0.246 61 D C -0.475 175.832 176.300 0.012 0.000 1.270 61 D CA -0.287 53.721 54.000 0.012 0.000 0.833 61 D CB 0.066 40.871 40.800 0.008 0.000 1.040 61 D HN 0.637 nan 8.370 nan 0.000 0.487 62 E N -1.486 118.723 120.200 0.015 0.000 2.449 62 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 62 E C -1.485 175.126 176.600 0.019 0.000 0.992 62 E CA -1.188 55.219 56.400 0.013 0.000 0.807 62 E CB 2.195 31.901 29.700 0.009 0.000 1.350 62 E HN -0.109 nan 8.360 nan 0.000 0.462 63 V N 1.573 121.496 119.914 0.016 0.000 2.655 63 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 63 V C -0.600 175.499 176.094 0.008 0.000 1.082 63 V CA -0.591 61.722 62.300 0.022 0.000 0.899 63 V CB 1.477 33.319 31.823 0.033 0.000 1.014 63 V HN 0.651 nan 8.190 nan 0.000 0.429 64 I N 5.187 125.760 120.570 0.004 0.000 2.440 64 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 64 I C -0.456 175.646 176.117 -0.024 0.000 0.995 64 I CA -0.394 60.898 61.300 -0.013 0.000 1.306 64 I CB 1.533 39.525 38.000 -0.014 0.000 1.407 64 I HN 0.450 nan 8.210 nan 0.000 0.501 65 I N 5.761 126.299 120.570 -0.054 0.000 2.354 65 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 65 I C 0.070 176.106 176.117 -0.136 0.000 1.007 65 I CA -0.396 60.849 61.300 -0.092 0.000 1.167 65 I CB 1.482 39.410 38.000 -0.121 0.000 1.320 65 I HN 0.564 nan 8.210 nan 0.000 0.458 66 A N 7.156 129.899 122.820 -0.127 0.000 2.260 66 A HA 0.709 5.029 4.320 -0.000 0.000 0.314 66 A C -0.231 177.218 177.584 -0.224 0.000 1.257 66 A CA -0.499 51.449 52.037 -0.148 0.000 0.871 66 A CB 0.831 19.779 19.000 -0.086 0.000 1.166 66 A HN 0.575 nan 8.150 nan 0.000 0.522 67 V N 1.214 120.937 119.914 -0.318 0.000 2.667 67 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 67 V C 0.701 176.644 176.094 -0.251 0.000 1.048 67 V CA -0.201 61.846 62.300 -0.422 0.000 0.928 67 V CB 0.964 32.277 31.823 -0.849 0.000 1.004 67 V HN 1.203 nan 8.190 nan 0.000 0.444 68 G N 2.410 111.133 108.800 -0.129 0.000 2.732 68 G HA2 0.341 4.301 3.960 -0.000 0.000 0.244 68 G HA3 0.341 4.301 3.960 -0.000 0.000 0.244 68 G C -1.284 173.527 174.900 -0.150 0.000 1.226 68 G CA -0.544 44.507 45.100 -0.081 0.000 0.860 68 G HN 0.826 nan 8.290 nan 0.000 0.583 69 P HA 0.100 nan 4.420 nan 0.000 0.263 69 P C 0.404 177.625 177.300 -0.130 0.000 1.386 69 P CA 1.063 64.028 63.100 -0.224 0.000 0.797 69 P CB 0.348 32.006 31.700 -0.069 0.000 1.381 70 A N -1.303 121.468 122.820 -0.080 0.000 2.644 70 A HA 0.170 4.490 4.320 -0.000 0.000 0.193 70 A C 0.255 177.857 177.584 0.030 0.000 1.464 70 A CA -0.299 51.661 52.037 -0.128 0.000 1.095 70 A CB -0.599 18.369 19.000 -0.053 0.000 1.405 70 A HN 0.108 nan 8.150 nan 0.000 0.558 71 F N 2.417 122.307 119.950 -0.100 0.000 2.519 71 F HA 0.392 4.919 4.527 0.000 0.000 0.381 71 F C 1.381 177.189 175.800 0.014 0.000 1.076 71 F CA 1.401 59.312 58.000 -0.149 0.000 1.095 71 F CB -0.128 38.669 39.000 -0.339 0.000 1.046 71 F HN 0.605 nan 8.300 nan 0.000 0.559 72 G N 3.880 112.825 108.800 0.241 0.000 2.175 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 72 G C 0.087 175.013 174.900 0.043 0.000 0.982 72 G CA 0.332 45.534 45.100 0.169 0.000 0.641 72 G HN 0.624 nan 8.290 nan 0.000 0.527 73 L N -0.369 120.849 121.223 -0.008 0.000 3.361 73 L HA 0.822 5.162 4.340 -0.000 0.000 0.187 73 L C 2.807 179.603 176.870 -0.124 0.000 1.335 73 L CA 1.515 56.300 54.840 -0.093 0.000 1.736 73 L CB -1.302 40.658 42.059 -0.165 0.000 1.878 73 L HN 0.281 nan 8.230 nan 0.000 0.899 74 A N -0.932 121.772 122.820 -0.194 0.000 2.019 74 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 74 A C 0.769 178.323 177.584 -0.050 0.000 1.164 74 A CA 1.146 53.121 52.037 -0.103 0.000 0.644 74 A CB -0.495 18.461 19.000 -0.073 0.000 0.805 74 A HN 0.562 nan 8.150 nan 0.000 0.449 75 Q N -1.525 118.241 119.800 -0.057 0.000 2.353 75 Q HA 0.452 4.792 4.340 -0.000 0.000 0.268 75 Q C 0.007 175.825 176.000 -0.302 0.000 1.045 75 Q CA 0.210 55.954 55.803 -0.099 0.000 0.811 75 Q CB 1.777 30.521 28.738 0.011 0.000 1.305 75 Q HN 0.353 nan 8.270 nan 0.000 0.447 76 T N -2.900 111.333 114.554 -0.536 0.000 3.043 76 T HA 0.341 4.691 4.350 -0.000 0.000 0.272 76 T C 0.251 174.289 174.700 -1.104 0.000 0.990 76 T CA 0.014 61.637 62.100 -0.795 0.000 0.897 76 T CB 0.178 68.834 68.868 -0.355 0.000 1.111 76 T HN 0.415 nan 8.240 nan 0.000 0.529 77 V N -0.135 119.213 119.914 -0.943 0.000 3.114 77 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 77 V C -0.820 175.141 176.094 -0.223 0.000 1.168 77 V CA -1.528 60.472 62.300 -0.499 0.000 1.015 77 V CB 1.538 33.221 31.823 -0.234 0.000 1.050 77 V HN 0.373 nan 8.190 nan 0.000 0.433 78 N N 1.393 120.082 118.700 -0.018 0.000 2.328 78 N HA 0.231 4.971 4.740 -0.000 0.000 0.277 78 N C 0.979 176.503 175.510 0.024 0.000 1.286 78 N CA 0.123 53.218 53.050 0.075 0.000 0.949 78 N CB 0.297 38.857 38.487 0.122 0.000 1.136 78 N HN 0.886 nan 8.380 nan 0.000 0.550 79 I N -1.086 119.498 120.570 0.023 0.000 2.530 79 I HA -0.186 3.984 4.170 -0.000 0.000 0.257 79 I C 0.782 176.860 176.117 -0.066 0.000 1.179 79 I CA 1.086 62.376 61.300 -0.017 0.000 1.440 79 I CB 0.059 38.022 38.000 -0.061 0.000 1.087 79 I HN 0.500 nan 8.210 nan 0.000 0.440 80 V N -2.529 117.337 119.914 -0.081 0.000 3.176 80 V HA 0.612 4.732 4.120 -0.000 0.000 0.332 80 V C 1.056 177.144 176.094 -0.009 0.000 1.414 80 V CA 0.235 62.495 62.300 -0.066 0.000 1.133 80 V CB -0.336 31.407 31.823 -0.133 0.000 1.088 80 V HN 0.438 nan 8.190 nan 0.000 0.473 81 G N 1.176 109.970 108.800 -0.011 0.000 2.254 81 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 81 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 81 G C 0.095 174.979 174.900 -0.026 0.000 1.003 81 G CA -0.006 45.082 45.100 -0.019 0.000 0.622 81 G HN 0.575 nan 8.290 nan 0.000 0.507 82 I N 4.640 125.209 120.570 -0.001 0.000 2.664 82 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 82 I C -1.226 174.872 176.117 -0.032 0.000 1.154 82 I CA -1.238 60.069 61.300 0.011 0.000 1.402 82 I CB 0.418 38.465 38.000 0.079 0.000 1.395 82 I HN 0.061 nan 8.210 nan 0.000 0.545 83 P HA -0.034 nan 4.420 nan 0.000 0.268 83 P C 0.299 177.549 177.300 -0.083 0.000 1.205 83 P CA 0.303 63.329 63.100 -0.123 0.000 0.771 83 P CB 0.507 32.156 31.700 -0.084 0.000 0.858 84 H N 1.685 120.583 119.070 -0.287 0.000 2.353 84 H HA -0.163 4.393 4.556 0.000 0.000 0.298 84 H C 1.892 177.143 175.328 -0.128 0.000 1.103 84 H CA 1.089 56.870 56.048 -0.445 0.000 1.293 84 H CB 0.151 29.319 29.762 -0.989 0.000 1.372 84 H HN 0.410 nan 8.280 nan 0.000 0.501 85 K N 0.723 121.154 120.400 0.052 0.000 2.000 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 85 K C 2.384 179.010 176.600 0.044 0.000 1.053 85 K CA 1.337 57.666 56.287 0.069 0.000 0.946 85 K CB -0.800 31.729 32.500 0.048 0.000 0.723 85 K HN 0.168 nan 8.250 nan 0.000 0.446 86 S N 1.504 117.214 115.700 0.016 0.000 2.365 86 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 86 S C 2.220 176.814 174.600 -0.009 0.000 1.039 86 S CA 1.334 59.539 58.200 0.009 0.000 1.033 86 S CB -0.412 62.795 63.200 0.011 0.000 0.887 86 S HN 0.222 nan 8.310 nan 0.000 0.447 87 I N 0.935 121.467 120.570 -0.063 0.000 2.099 87 I HA -0.212 3.958 4.170 -0.000 0.000 0.239 87 I C 2.375 178.401 176.117 -0.152 0.000 1.066 87 I CA 1.082 62.231 61.300 -0.252 0.000 1.324 87 I CB -0.473 37.242 38.000 -0.475 0.000 1.037 87 I HN 0.231 nan 8.210 nan 0.000 0.401 88 L N 1.093 122.314 121.223 -0.004 0.000 2.079 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 88 L C 2.655 179.521 176.870 -0.007 0.000 1.081 88 L CA 1.767 56.610 54.840 0.005 0.000 0.752 88 L CB -0.782 41.335 42.059 0.097 0.000 0.896 88 L HN 0.137 nan 8.230 nan 0.000 0.433 89 R N -0.698 119.806 120.500 0.007 0.000 2.080 89 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 89 R C 2.003 178.307 176.300 0.007 0.000 1.137 89 R CA 1.692 57.795 56.100 0.005 0.000 0.943 89 R CB -0.182 30.123 30.300 0.009 0.000 0.846 89 R HN 0.381 nan 8.270 nan 0.000 0.431 90 E N 0.191 120.400 120.200 0.016 0.000 2.204 90 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 90 E C 2.076 178.700 176.600 0.039 0.000 0.989 90 E CA 0.892 57.313 56.400 0.036 0.000 0.824 90 E CB -0.074 29.669 29.700 0.072 0.000 0.756 90 E HN 0.240 nan 8.360 nan 0.000 0.477 91 V N 1.457 121.388 119.914 0.027 0.000 2.358 91 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 91 V C 2.369 178.471 176.094 0.013 0.000 1.047 91 V CA 1.290 63.607 62.300 0.029 0.000 1.035 91 V CB -0.422 31.400 31.823 -0.002 0.000 0.658 91 V HN 0.188 nan 8.190 nan 0.000 0.452 92 I N 0.598 121.167 120.570 -0.001 0.000 2.252 92 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 92 I C 2.712 178.830 176.117 0.002 0.000 1.102 92 I CA 1.383 62.680 61.300 -0.004 0.000 1.385 92 I CB -0.670 37.324 38.000 -0.011 0.000 1.064 92 I HN 0.272 nan 8.210 nan 0.000 0.414 93 A N 1.202 124.025 122.820 0.004 0.000 1.908 93 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 93 A C 2.446 180.034 177.584 0.006 0.000 1.181 93 A CA 2.028 54.067 52.037 0.004 0.000 0.627 93 A CB -1.480 17.524 19.000 0.006 0.000 0.818 93 A HN 0.466 nan 8.150 nan 0.000 0.445 94 G N -0.296 108.511 108.800 0.011 0.000 2.432 94 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 94 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 94 G C 1.499 176.403 174.900 0.007 0.000 1.135 94 G CA 1.093 46.199 45.100 0.010 0.000 0.767 94 G HN 0.498 nan 8.290 nan 0.000 0.550 95 I N 0.404 120.980 120.570 0.010 0.000 2.162 95 I HA -0.086 4.084 4.170 -0.000 0.000 0.238 95 I C 2.702 178.822 176.117 0.004 0.000 1.076 95 I CA 1.115 62.421 61.300 0.010 0.000 1.353 95 I CB -0.341 37.667 38.000 0.012 0.000 1.063 95 I HN 0.209 nan 8.210 nan 0.000 0.408 96 E N 0.697 120.898 120.200 0.001 0.000 2.160 96 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 96 E C 1.975 178.574 176.600 -0.002 0.000 0.991 96 E CA 1.157 57.556 56.400 -0.001 0.000 0.810 96 E CB -0.234 29.465 29.700 -0.003 0.000 0.742 96 E HN 0.496 nan 8.360 nan 0.000 0.466 97 E N 1.336 121.535 120.200 -0.003 0.000 2.085 97 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 97 E C 1.536 178.131 176.600 -0.007 0.000 0.994 97 E CA 1.086 57.483 56.400 -0.005 0.000 0.801 97 E CB 0.088 29.785 29.700 -0.005 0.000 0.743 97 E HN 0.014 nan 8.360 nan 0.000 0.453 98 E N -0.647 119.548 120.200 -0.008 0.000 2.485 98 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 98 E C 0.603 177.199 176.600 -0.008 0.000 1.098 98 E CA 0.719 57.112 56.400 -0.012 0.000 0.878 98 E CB -0.138 29.552 29.700 -0.016 0.000 0.939 98 E HN 0.480 nan 8.360 nan 0.000 0.503 99 G N 0.189 108.986 108.800 -0.005 0.000 2.143 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 99 G C 0.138 175.038 174.900 -0.001 0.000 0.991 99 G CA 0.375 45.473 45.100 -0.003 0.000 0.689 99 G HN 0.216 nan 8.290 nan 0.000 0.522 100 I N -0.233 120.337 120.570 0.001 0.000 2.607 100 I HA 0.479 4.649 4.170 -0.000 0.000 0.305 100 I C 0.614 176.734 176.117 0.004 0.000 0.995 100 I CA -1.349 59.954 61.300 0.005 0.000 1.148 100 I CB 1.651 39.657 38.000 0.010 0.000 1.323 100 I HN 0.104 nan 8.210 nan 0.000 0.461 101 K N 2.569 122.972 120.400 0.005 0.000 2.144 101 K HA 0.679 4.999 4.320 -0.000 0.000 0.270 101 K C -0.746 175.855 176.600 0.002 0.000 1.005 101 K CA -0.392 55.896 56.287 0.002 0.000 0.932 101 K CB 1.296 33.797 32.500 0.002 0.000 1.021 101 K HN 0.799 nan 8.250 nan 0.000 0.462 102 A N 3.957 126.776 122.820 -0.002 0.000 2.355 102 A HA 0.523 4.843 4.320 -0.000 0.000 0.317 102 A C -1.032 176.545 177.584 -0.012 0.000 1.094 102 A CA -0.780 51.254 52.037 -0.005 0.000 0.764 102 A CB 1.168 20.163 19.000 -0.007 0.000 1.230 102 A HN 0.826 nan 8.150 nan 0.000 0.448 103 R N 1.454 121.945 120.500 -0.015 0.000 2.803 103 R HA 0.752 5.092 4.340 -0.000 0.000 0.276 103 R C -1.903 174.375 176.300 -0.036 0.000 0.978 103 R CA -0.461 55.627 56.100 -0.020 0.000 0.939 103 R CB 2.104 32.397 30.300 -0.012 0.000 1.179 103 R HN 0.506 nan 8.270 nan 0.000 0.472 104 V N 5.438 125.327 119.914 -0.042 0.000 2.577 104 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 104 V C -0.193 175.864 176.094 -0.060 0.000 1.042 104 V CA -0.698 61.558 62.300 -0.073 0.000 0.872 104 V CB 1.578 33.347 31.823 -0.089 0.000 0.998 104 V HN 0.684 nan 8.190 nan 0.000 0.423 105 I N 1.528 122.051 120.570 -0.078 0.000 2.828 105 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 105 I C -0.574 175.480 176.117 -0.106 0.000 1.101 105 I CA -1.069 60.201 61.300 -0.050 0.000 1.031 105 I CB 2.261 40.251 38.000 -0.016 0.000 1.231 105 I HN 0.594 nan 8.210 nan 0.000 0.427 106 R N 3.500 123.946 120.500 -0.090 0.000 2.393 106 R HA 0.656 4.996 4.340 -0.000 0.000 0.310 106 R C -1.517 174.560 176.300 -0.373 0.000 0.968 106 R CA -0.330 55.605 56.100 -0.276 0.000 0.867 106 R CB 1.426 31.535 30.300 -0.318 0.000 1.124 106 R HN 0.899 nan 8.270 nan 0.000 0.450 107 C N 4.442 123.475 119.300 -0.445 0.000 2.358 107 C HA 0.514 4.974 4.460 -0.000 0.000 0.342 107 C C 0.382 175.082 174.990 -0.483 0.000 1.234 107 C CA -0.574 58.286 59.018 -0.263 0.000 1.969 107 C CB 0.488 28.177 27.740 -0.085 0.000 2.346 107 C HN 0.934 nan 8.230 nan 0.000 0.525 108 F N -0.371 119.598 119.950 0.031 0.000 2.834 108 F HA 0.206 4.733 4.527 -0.000 0.000 0.332 108 F C 1.940 177.758 175.800 0.030 0.000 1.056 108 F CA -0.180 57.843 58.000 0.038 0.000 1.178 108 F CB -0.329 38.692 39.000 0.036 0.000 1.037 108 F HN 0.467 nan 8.300 nan 0.000 0.580 109 K N 0.304 120.829 120.400 0.208 0.000 2.280 109 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 109 K C 0.614 177.243 176.600 0.050 0.000 1.047 109 K CA 1.105 57.458 56.287 0.110 0.000 0.942 109 K CB 0.025 32.577 32.500 0.087 0.000 0.739 109 K HN 0.128 nan 8.250 nan 0.000 0.457 110 S N -1.180 114.554 115.700 0.056 0.000 2.537 110 S HA 0.141 4.611 4.470 -0.000 0.000 0.271 110 S C 0.119 174.758 174.600 0.066 0.000 1.148 110 S CA -0.721 57.494 58.200 0.025 0.000 0.868 110 S CB 1.640 64.812 63.200 -0.047 0.000 1.115 110 S HN 0.138 nan 8.310 nan 0.000 0.461 111 S N 1.476 117.222 115.700 0.075 0.000 2.548 111 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 111 S C 0.375 175.124 174.600 0.248 0.000 0.976 111 S CA -0.075 58.183 58.200 0.098 0.000 0.908 111 S CB -0.250 62.916 63.200 -0.057 0.000 0.781 111 S HN 0.762 nan 8.310 nan 0.000 0.519 112 D N 2.054 122.612 120.400 0.263 0.000 2.434 112 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 112 D C 1.256 177.710 176.300 0.256 0.000 1.185 112 D CA 0.100 54.275 54.000 0.292 0.000 0.886 112 D CB 1.561 42.562 40.800 0.335 0.000 1.148 112 D HN 0.033 nan 8.370 nan 0.000 0.483 113 V N 5.086 125.117 119.914 0.194 0.000 2.469 113 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 113 V C 2.207 178.376 176.094 0.125 0.000 1.064 113 V CA 2.604 64.990 62.300 0.143 0.000 1.066 113 V CB -0.410 31.487 31.823 0.123 0.000 0.667 113 V HN 0.742 nan 8.190 nan 0.000 0.461 114 A N -0.847 122.049 122.820 0.126 0.000 1.902 114 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 114 A C 1.969 179.500 177.584 -0.089 0.000 1.181 114 A CA 2.098 54.157 52.037 0.036 0.000 0.623 114 A CB -0.784 18.186 19.000 -0.049 0.000 0.818 114 A HN 0.574 nan 8.150 nan 0.000 0.443 115 F N -0.455 119.513 119.950 0.030 0.000 2.259 115 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 115 F C 2.365 178.150 175.800 -0.024 0.000 1.088 115 F CA 1.126 59.122 58.000 -0.007 0.000 1.358 115 F CB -0.378 38.631 39.000 0.015 0.000 1.040 115 F HN 0.011 nan 8.300 nan 0.000 0.505 116 V N -0.088 119.922 119.914 0.161 0.000 2.407 116 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 116 V C 2.512 178.608 176.094 0.005 0.000 1.055 116 V CA 1.805 64.144 62.300 0.066 0.000 1.049 116 V CB -1.223 30.625 31.823 0.042 0.000 0.662 116 V HN 0.357 nan 8.190 nan 0.000 0.455 117 A N -0.479 122.337 122.820 -0.007 0.000 1.968 117 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 117 A C 2.357 179.842 177.584 -0.165 0.000 1.169 117 A CA 1.615 53.628 52.037 -0.041 0.000 0.638 117 A CB -0.458 18.571 19.000 0.049 0.000 0.812 117 A HN 0.333 nan 8.150 nan 0.000 0.446 118 V N 0.299 120.054 119.914 -0.264 0.000 2.307 118 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 118 V C 2.305 178.312 176.094 -0.144 0.000 1.045 118 V CA 2.134 64.228 62.300 -0.343 0.000 1.024 118 V CB -0.828 30.787 31.823 -0.347 0.000 0.651 118 V HN 0.611 nan 8.190 nan 0.000 0.449 119 E N 0.108 120.279 120.200 -0.049 0.000 2.267 119 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 119 E C 2.175 178.762 176.600 -0.021 0.000 0.998 119 E CA 1.190 57.587 56.400 -0.005 0.000 0.830 119 E CB -0.259 29.463 29.700 0.037 0.000 0.751 119 E HN 0.687 nan 8.360 nan 0.000 0.491 120 G N 1.427 110.201 108.800 -0.043 0.000 2.510 120 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 120 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 120 G C 1.177 176.054 174.900 -0.037 0.000 1.151 120 G CA 0.376 45.455 45.100 -0.035 0.000 0.817 120 G HN 0.376 nan 8.290 nan 0.000 0.534 121 N N -0.072 118.590 118.700 -0.064 0.000 2.609 121 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 121 N C 1.841 177.326 175.510 -0.042 0.000 1.157 121 N CA 0.060 53.080 53.050 -0.049 0.000 0.918 121 N CB -0.126 38.319 38.487 -0.070 0.000 0.978 121 N HN 0.224 nan 8.380 nan 0.000 0.448 122 R N -0.112 120.362 120.500 -0.043 0.000 2.265 122 R HA 0.258 4.598 4.340 -0.000 0.000 0.194 122 R C 1.317 177.609 176.300 -0.012 0.000 0.931 122 R CA 0.160 56.243 56.100 -0.027 0.000 1.032 122 R CB 0.316 30.599 30.300 -0.027 0.000 0.980 122 R HN 0.293 nan 8.270 nan 0.000 0.497 123 L N -0.160 121.058 121.223 -0.010 0.000 2.693 123 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 123 L C 0.675 177.545 176.870 -0.001 0.000 1.127 123 L CA -0.117 54.721 54.840 -0.002 0.000 0.914 123 L CB 0.747 42.807 42.059 0.002 0.000 1.193 123 L HN -0.078 nan 8.230 nan 0.000 0.502 124 S N 0.234 115.932 115.700 -0.003 0.000 2.489 124 S HA 0.314 4.784 4.470 -0.000 0.000 0.277 124 S C 1.389 175.993 174.600 0.006 0.000 1.230 124 S CA -0.139 58.063 58.200 0.002 0.000 1.053 124 S CB 1.597 64.800 63.200 0.005 0.000 0.955 124 S HN 0.332 nan 8.310 nan 0.000 0.488 125 G N 2.855 111.659 108.800 0.007 0.000 2.448 125 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 125 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 125 G C 1.437 176.344 174.900 0.012 0.000 1.127 125 G CA 0.931 46.036 45.100 0.009 0.000 0.766 125 G HN 0.906 nan 8.290 nan 0.000 0.552 126 S N -1.210 114.501 115.700 0.017 0.000 2.503 126 S HA 0.373 4.843 4.470 -0.000 0.000 0.217 126 S C 1.970 176.585 174.600 0.026 0.000 0.999 126 S CA 0.965 59.181 58.200 0.025 0.000 0.914 126 S CB 0.161 63.382 63.200 0.035 0.000 0.782 126 S HN 1.449 nan 8.310 nan 0.000 0.520 127 G N 0.612 109.423 108.800 0.018 0.000 2.225 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 127 G C -0.121 174.791 174.900 0.020 0.000 0.988 127 G CA 0.246 45.354 45.100 0.014 0.000 0.625 127 G HN 0.508 nan 8.290 nan 0.000 0.527 128 I N 1.858 122.448 120.570 0.034 0.000 2.488 128 I HA 0.702 4.872 4.170 -0.000 0.000 0.299 128 I C 0.670 176.816 176.117 0.048 0.000 0.984 128 I CA -0.097 61.232 61.300 0.048 0.000 1.250 128 I CB 1.959 40.011 38.000 0.087 0.000 1.389 128 I HN 0.555 nan 8.210 nan 0.000 0.488 129 S N 5.015 120.750 115.700 0.058 0.000 2.656 129 S HA 0.811 5.281 4.470 -0.000 0.000 0.273 129 S C -0.999 173.643 174.600 0.070 0.000 1.168 129 S CA -0.863 57.364 58.200 0.046 0.000 0.817 129 S CB 1.416 64.626 63.200 0.016 0.000 1.146 129 S HN 0.339 nan 8.310 nan 0.000 0.475 130 I N 0.792 121.391 120.570 0.048 0.000 2.512 130 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 130 I C 0.191 176.325 176.117 0.028 0.000 1.069 130 I CA -0.746 60.594 61.300 0.067 0.000 1.056 130 I CB 2.093 40.136 38.000 0.071 0.000 1.229 130 I HN 0.925 nan 8.210 nan 0.000 0.429 131 G N 7.008 115.843 108.800 0.058 0.000 2.356 131 G HA2 0.814 4.774 3.960 -0.000 0.000 0.322 131 G HA3 0.814 4.774 3.960 -0.000 0.000 0.322 131 G C -0.797 174.129 174.900 0.044 0.000 1.125 131 G CA -0.399 44.719 45.100 0.029 0.000 0.885 131 G HN 0.516 nan 8.290 nan 0.000 0.467 132 I N 1.522 122.079 120.570 -0.021 0.000 2.534 132 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 132 I C -0.167 175.971 176.117 0.034 0.000 1.094 132 I CA -0.611 60.697 61.300 0.014 0.000 1.055 132 I CB 2.171 40.127 38.000 -0.073 0.000 1.225 132 I HN 0.395 nan 8.210 nan 0.000 0.435 133 Q N 2.720 122.596 119.800 0.125 0.000 2.312 133 Q HA 0.318 4.658 4.340 -0.000 0.000 0.236 133 Q C 0.956 177.078 176.000 0.202 0.000 0.965 133 Q CA -0.443 55.454 55.803 0.157 0.000 0.894 133 Q CB 1.572 30.420 28.738 0.183 0.000 1.225 133 Q HN 0.641 nan 8.270 nan 0.000 0.478 134 S N 0.973 116.786 115.700 0.187 0.000 2.383 134 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 134 S C 1.451 176.182 174.600 0.219 0.000 1.030 134 S CA 1.739 60.031 58.200 0.153 0.000 1.002 134 S CB -0.119 63.197 63.200 0.194 0.000 0.829 134 S HN 0.567 nan 8.310 nan 0.000 0.467 135 K N 0.570 121.078 120.400 0.180 0.000 2.504 135 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 135 K C 1.361 178.048 176.600 0.145 0.000 1.036 135 K CA 0.968 57.345 56.287 0.149 0.000 0.984 135 K CB -0.156 32.428 32.500 0.140 0.000 0.788 135 K HN 0.383 nan 8.250 nan 0.000 0.488 136 G N 0.396 109.305 108.800 0.181 0.000 2.339 136 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 136 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 136 G C 0.214 175.260 174.900 0.243 0.000 1.015 136 G CA -0.025 45.213 45.100 0.229 0.000 0.635 136 G HN 0.327 nan 8.290 nan 0.000 0.499 137 T N 2.696 117.359 114.554 0.182 0.000 2.891 137 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 137 T C 0.252 175.078 174.700 0.209 0.000 1.025 137 T CA 1.473 63.677 62.100 0.175 0.000 1.149 137 T CB 0.840 69.789 68.868 0.134 0.000 1.007 137 T HN 0.500 nan 8.240 nan 0.000 0.528 138 T N 2.484 117.195 114.554 0.261 0.000 2.903 138 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 138 T C -0.966 173.933 174.700 0.332 0.000 1.093 138 T CA -0.649 61.631 62.100 0.300 0.000 1.002 138 T CB 2.116 71.200 68.868 0.360 0.000 1.127 138 T HN 0.512 nan 8.240 nan 0.000 0.488 139 V N 2.369 122.426 119.914 0.237 0.000 3.012 139 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 139 V C -1.674 174.495 176.094 0.124 0.000 1.166 139 V CA -0.997 61.379 62.300 0.125 0.000 0.974 139 V CB 1.923 33.771 31.823 0.042 0.000 1.040 139 V HN 0.884 nan 8.190 nan 0.000 0.428 140 I N 6.463 127.064 120.570 0.051 0.000 2.330 140 I HA 0.453 4.623 4.170 -0.000 0.000 0.286 140 I C -0.403 175.687 176.117 -0.045 0.000 1.025 140 I CA -0.418 60.918 61.300 0.061 0.000 1.197 140 I CB 0.679 38.742 38.000 0.105 0.000 1.358 140 I HN 0.621 nan 8.210 nan 0.000 0.467 141 H N 6.336 125.372 119.070 -0.055 0.000 2.567 141 H HA 0.486 5.042 4.556 -0.000 0.000 0.345 141 H C -0.904 174.366 175.328 -0.096 0.000 1.169 141 H CA -0.475 55.518 56.048 -0.092 0.000 1.227 141 H CB 2.134 31.848 29.762 -0.080 0.000 1.607 141 H HN 0.618 nan 8.280 nan 0.000 0.534 142 Q N 2.304 122.235 119.800 0.219 0.000 2.323 142 Q HA 0.285 4.625 4.340 -0.000 0.000 0.271 142 Q C -0.930 175.137 176.000 0.113 0.000 1.048 142 Q CA -1.015 54.837 55.803 0.082 0.000 0.792 142 Q CB 2.210 30.914 28.738 -0.056 0.000 1.280 142 Q HN 0.554 nan 8.270 nan 0.000 0.441 143 Q N 1.310 121.131 119.800 0.034 0.000 2.333 143 Q HA 0.210 4.550 4.340 -0.000 0.000 0.299 143 Q C 0.617 176.621 176.000 0.006 0.000 1.067 143 Q CA 2.125 57.927 55.803 -0.001 0.000 0.943 143 Q CB 0.033 28.764 28.738 -0.012 0.000 1.233 143 Q HN 1.111 nan 8.270 nan 0.000 0.401 144 G N 2.381 111.180 108.800 -0.002 0.000 2.217 144 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 144 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 144 G C -0.515 174.389 174.900 0.006 0.000 0.990 144 G CA 0.108 45.207 45.100 -0.001 0.000 0.627 144 G HN 0.546 nan 8.290 nan 0.000 0.522 145 L N 1.835 123.079 121.223 0.034 0.000 2.360 145 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 145 L C -1.847 175.066 176.870 0.072 0.000 1.057 145 L CA -2.267 52.594 54.840 0.035 0.000 0.803 145 L CB 0.784 42.850 42.059 0.010 0.000 1.207 145 L HN -0.086 nan 8.230 nan 0.000 0.445 146 P HA 0.084 nan 4.420 nan 0.000 0.265 146 P C -2.155 175.168 177.300 0.037 0.000 1.187 146 P CA -0.662 62.440 63.100 0.004 0.000 0.766 146 P CB 0.081 31.768 31.700 -0.022 0.000 0.820 147 P HA -0.140 nan 4.420 nan 0.000 0.215 147 P C 0.875 178.125 177.300 -0.084 0.000 1.157 147 P CA 1.511 64.504 63.100 -0.178 0.000 0.874 147 P CB -0.103 31.297 31.700 -0.500 0.000 0.790 148 L N -1.995 119.165 121.223 -0.106 0.000 2.627 148 L HA 0.131 4.471 4.340 -0.000 0.000 0.232 148 L C 1.099 177.913 176.870 -0.093 0.000 1.150 148 L CA 0.008 54.801 54.840 -0.079 0.000 0.917 148 L CB -0.350 41.687 42.059 -0.036 0.000 1.104 148 L HN -0.012 nan 8.230 nan 0.000 0.445 149 S N 0.481 116.106 115.700 -0.125 0.000 2.704 149 S HA 0.669 5.139 4.470 -0.000 0.000 0.305 149 S C -0.627 173.721 174.600 -0.419 0.000 1.107 149 S CA -0.645 57.437 58.200 -0.196 0.000 0.993 149 S CB 1.364 64.478 63.200 -0.142 0.000 1.110 149 S HN 0.500 nan 8.310 nan 0.000 0.534 150 N N 0.782 119.243 118.700 -0.400 0.000 3.356 150 N HA 0.155 4.895 4.740 -0.000 0.000 0.246 150 N C -0.305 174.990 175.510 -0.360 0.000 1.480 150 N CA -0.676 52.057 53.050 -0.527 0.000 0.877 150 N CB 0.256 38.461 38.487 -0.470 0.000 1.431 150 N HN 0.472 nan 8.380 nan 0.000 0.500 151 L N -0.639 120.363 121.223 -0.368 0.000 2.168 151 L HA 0.275 4.615 4.340 -0.000 0.000 0.203 151 L C 0.203 176.920 176.870 -0.256 0.000 1.078 151 L CA 1.004 55.625 54.840 -0.366 0.000 0.780 151 L CB -0.076 41.610 42.059 -0.622 0.000 0.939 151 L HN 0.551 nan 8.230 nan 0.000 0.451 152 E N -0.081 119.968 120.200 -0.252 0.000 2.352 152 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 152 E C -1.759 174.557 176.600 -0.473 0.000 0.930 152 E CA -0.574 55.637 56.400 -0.316 0.000 0.765 152 E CB 3.192 32.766 29.700 -0.210 0.000 1.219 152 E HN -0.177 nan 8.360 nan 0.000 0.434 153 L N 2.333 123.178 121.223 -0.630 0.000 2.401 153 L HA 0.584 4.923 4.340 -0.000 0.000 0.266 153 L C -1.853 174.554 176.870 -0.771 0.000 0.991 153 L CA -0.429 54.081 54.840 -0.551 0.000 0.818 153 L CB 1.206 43.102 42.059 -0.272 0.000 1.321 153 L HN 0.470 nan 8.230 nan 0.000 0.413 154 F N 5.784 125.730 119.950 -0.007 0.000 2.453 154 F HA 0.453 4.980 4.527 -0.000 0.000 0.358 154 F C -1.611 174.187 175.800 -0.004 0.000 1.129 154 F CA -1.457 56.534 58.000 -0.015 0.000 1.200 154 F CB 0.768 39.752 39.000 -0.026 0.000 1.431 154 F HN 0.422 nan 8.300 nan 0.000 0.503 155 P HA -0.097 nan 4.420 nan 0.000 0.237 155 P C -0.246 177.091 177.300 0.063 0.000 1.178 155 P CA 0.849 63.981 63.100 0.054 0.000 0.766 155 P CB 0.451 32.158 31.700 0.012 0.000 0.876 156 Q N -0.521 119.325 119.800 0.076 0.000 2.907 156 Q HA 0.466 4.806 4.340 -0.000 0.000 0.262 156 Q C 1.014 177.030 176.000 0.027 0.000 0.997 156 Q CA -0.448 55.386 55.803 0.051 0.000 0.797 156 Q CB 1.217 29.984 28.738 0.047 0.000 1.228 156 Q HN -0.044 nan 8.270 nan 0.000 0.466 157 A N 2.495 125.331 122.820 0.027 0.000 1.927 157 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 157 A C -0.633 176.905 177.584 -0.077 0.000 1.185 157 A CA 1.564 53.605 52.037 0.006 0.000 0.639 157 A CB -1.062 17.963 19.000 0.043 0.000 0.820 157 A HN 0.468 nan 8.150 nan 0.000 0.451 158 P HA -0.108 nan 4.420 nan 0.000 0.221 158 P C 1.001 178.210 177.300 -0.152 0.000 1.145 158 P CA 0.825 63.742 63.100 -0.304 0.000 0.795 158 P CB -0.098 31.275 31.700 -0.545 0.000 0.775 159 L N -2.374 118.797 121.223 -0.086 0.000 2.558 159 L HA 0.085 4.425 4.340 -0.000 0.000 0.225 159 L C 0.908 177.713 176.870 -0.107 0.000 1.128 159 L CA -0.097 54.706 54.840 -0.061 0.000 0.868 159 L CB -0.458 41.588 42.059 -0.021 0.000 1.006 159 L HN -0.036 nan 8.230 nan 0.000 0.454 160 L N 0.647 121.772 121.223 -0.164 0.000 2.371 160 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 160 L C 0.625 177.344 176.870 -0.252 0.000 1.124 160 L CA -0.101 54.544 54.840 -0.326 0.000 0.816 160 L CB 1.064 42.783 42.059 -0.567 0.000 1.129 160 L HN 0.130 nan 8.230 nan 0.000 0.448 161 T N -1.131 113.260 114.554 -0.272 0.000 2.926 161 T HA 0.435 4.785 4.350 -0.000 0.000 0.289 161 T C 1.019 175.694 174.700 -0.041 0.000 1.054 161 T CA -0.936 61.102 62.100 -0.102 0.000 1.015 161 T CB 1.283 70.110 68.868 -0.069 0.000 1.167 161 T HN 0.437 nan 8.240 nan 0.000 0.526 162 L N 0.239 121.521 121.223 0.099 0.000 2.265 162 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 162 L C 2.697 179.620 176.870 0.088 0.000 1.117 162 L CA 1.380 56.328 54.840 0.180 0.000 0.782 162 L CB -0.519 41.607 42.059 0.112 0.000 0.914 162 L HN 0.800 nan 8.230 nan 0.000 0.441 163 E N -0.778 119.426 120.200 0.007 0.000 2.158 163 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 163 E C 2.034 178.592 176.600 -0.070 0.000 0.982 163 E CA 1.353 57.741 56.400 -0.020 0.000 0.823 163 E CB 0.030 29.713 29.700 -0.028 0.000 0.766 163 E HN 0.441 nan 8.360 nan 0.000 0.468 164 T N 0.424 114.882 114.554 -0.161 0.000 2.812 164 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 164 T C 1.375 175.876 174.700 -0.331 0.000 1.042 164 T CA 0.874 62.793 62.100 -0.302 0.000 1.140 164 T CB -0.297 68.286 68.868 -0.476 0.000 0.870 164 T HN 0.175 nan 8.240 nan 0.000 0.445 165 Y N 1.279 121.484 120.300 -0.159 0.000 2.403 165 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 165 Y C 2.565 178.413 175.900 -0.088 0.000 1.143 165 Y CA 0.472 58.492 58.100 -0.134 0.000 1.257 165 Y CB -0.287 38.131 38.460 -0.070 0.000 0.984 165 Y HN 0.061 nan 8.280 nan 0.000 0.550 166 R N -0.337 120.203 120.500 0.067 0.000 2.127 166 R HA -0.073 4.267 4.340 -0.000 0.000 0.217 166 R C 1.901 178.204 176.300 0.005 0.000 1.074 166 R CA 0.637 56.759 56.100 0.037 0.000 0.991 166 R CB 0.129 30.445 30.300 0.026 0.000 0.895 166 R HN 0.162 nan 8.270 nan 0.000 0.450 167 Q N 0.428 120.211 119.800 -0.028 0.000 2.172 167 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 167 Q C 2.054 178.053 176.000 -0.003 0.000 0.964 167 Q CA 1.089 56.877 55.803 -0.026 0.000 0.855 167 Q CB 0.103 28.814 28.738 -0.046 0.000 0.918 167 Q HN 0.458 nan 8.270 nan 0.000 0.444 168 I N -0.036 120.518 120.570 -0.027 0.000 2.315 168 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 168 I C 2.242 178.414 176.117 0.093 0.000 1.117 168 I CA 1.062 62.395 61.300 0.055 0.000 1.404 168 I CB -0.557 37.426 38.000 -0.028 0.000 1.071 168 I HN 0.173 nan 8.210 nan 0.000 0.419 169 G N 2.211 111.045 108.800 0.058 0.000 2.433 169 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 169 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 169 G C 1.657 176.578 174.900 0.034 0.000 1.186 169 G CA 1.078 46.209 45.100 0.052 0.000 0.779 169 G HN 0.491 nan 8.290 nan 0.000 0.543 170 K N 0.346 120.753 120.400 0.012 0.000 2.097 170 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 170 K C 2.085 178.658 176.600 -0.045 0.000 1.049 170 K CA 1.605 57.883 56.287 -0.014 0.000 0.933 170 K CB -0.376 32.111 32.500 -0.023 0.000 0.717 170 K HN 0.190 nan 8.250 nan 0.000 0.442 171 N N 1.193 119.869 118.700 -0.040 0.000 2.142 171 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 171 N C 1.813 177.259 175.510 -0.106 0.000 1.023 171 N CA 1.558 54.522 53.050 -0.145 0.000 0.852 171 N CB -0.312 38.158 38.487 -0.029 0.000 0.998 171 N HN 0.419 nan 8.380 nan 0.000 0.424 172 A N 0.670 123.555 122.820 0.108 0.000 1.865 172 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 172 A C 2.260 179.927 177.584 0.137 0.000 1.191 172 A CA 1.990 54.157 52.037 0.217 0.000 0.623 172 A CB -1.173 17.922 19.000 0.159 0.000 0.826 172 A HN 0.318 nan 8.150 nan 0.000 0.444 173 A N -0.898 121.955 122.820 0.055 0.000 1.972 173 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 173 A C 2.154 179.738 177.584 0.001 0.000 1.169 173 A CA 1.962 54.018 52.037 0.031 0.000 0.635 173 A CB -0.407 18.600 19.000 0.012 0.000 0.810 173 A HN 0.435 nan 8.150 nan 0.000 0.446 174 R N -1.253 119.204 120.500 -0.072 0.000 2.081 174 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 174 R C 1.679 177.907 176.300 -0.120 0.000 1.131 174 R CA 1.745 57.756 56.100 -0.149 0.000 0.960 174 R CB -0.724 29.401 30.300 -0.291 0.000 0.856 174 R HN 0.608 nan 8.270 nan 0.000 0.436 175 Y N -0.508 119.800 120.300 0.014 0.000 2.263 175 Y HA 0.068 4.618 4.550 -0.000 0.000 0.292 175 Y C 2.207 178.113 175.900 0.009 0.000 1.130 175 Y CA 0.887 58.993 58.100 0.010 0.000 1.179 175 Y CB -0.742 37.725 38.460 0.011 0.000 0.998 175 Y HN 0.151 nan 8.280 nan 0.000 0.532 176 A N 0.197 123.113 122.820 0.161 0.000 2.024 176 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 176 A C 1.816 179.437 177.584 0.062 0.000 1.164 176 A CA 1.492 53.585 52.037 0.094 0.000 0.643 176 A CB -0.521 18.519 19.000 0.067 0.000 0.806 176 A HN 0.405 nan 8.150 nan 0.000 0.451 177 K N -0.661 119.769 120.400 0.049 0.000 2.520 177 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 177 K C -0.293 176.328 176.600 0.034 0.000 1.035 177 K CA -0.409 55.895 56.287 0.028 0.000 1.188 177 K CB 0.325 32.829 32.500 0.007 0.000 0.894 177 K HN 0.187 nan 8.250 nan 0.000 0.497 178 R N 1.147 121.684 120.500 0.062 0.000 3.333 178 R HA -0.187 4.153 4.340 -0.000 0.000 0.256 178 R C -0.929 175.406 176.300 0.058 0.000 1.010 178 R CA 0.918 57.060 56.100 0.069 0.000 0.680 178 R CB -2.333 27.993 30.300 0.044 0.000 1.102 178 R HN 0.538 nan 8.270 nan 0.000 0.440 179 E N -0.819 119.413 120.200 0.054 0.000 2.299 179 E HA 0.436 4.786 4.350 -0.000 0.000 0.260 179 E C -0.321 176.292 176.600 0.022 0.000 0.944 179 E CA -0.817 55.589 56.400 0.010 0.000 0.815 179 E CB 1.341 31.014 29.700 -0.045 0.000 1.252 179 E HN 0.002 nan 8.360 nan 0.000 0.418 180 S N 2.765 118.466 115.700 0.001 0.000 2.497 180 S HA 0.235 4.705 4.470 -0.000 0.000 0.176 180 S C -2.088 172.485 174.600 -0.045 0.000 1.445 180 S CA -1.049 57.167 58.200 0.027 0.000 1.092 180 S CB -0.053 63.174 63.200 0.045 0.000 1.216 180 S HN 0.351 nan 8.310 nan 0.000 0.486 181 P HA 0.127 nan 4.420 nan 0.000 0.272 181 P C -0.390 176.863 177.300 -0.079 0.000 1.230 181 P CA -0.439 62.561 63.100 -0.166 0.000 0.788 181 P CB 0.556 32.066 31.700 -0.317 0.000 0.949 182 Q N 2.172 121.944 119.800 -0.048 0.000 2.289 182 Q HA 0.182 4.522 4.340 -0.000 0.000 0.273 182 Q C -2.143 173.863 176.000 0.010 0.000 1.029 182 Q CA -1.308 54.489 55.803 -0.010 0.000 0.896 182 Q CB -0.585 28.148 28.738 -0.008 0.000 1.182 182 Q HN 0.263 nan 8.270 nan 0.000 0.385 183 P HA -0.080 nan 4.420 nan 0.000 0.262 183 P C -0.950 176.394 177.300 0.073 0.000 1.182 183 P CA -0.067 63.073 63.100 0.067 0.000 0.761 183 P CB 0.474 32.203 31.700 0.047 0.000 0.795 184 V N 6.767 126.757 119.914 0.127 0.000 2.644 184 V HA -0.053 4.067 4.120 -0.000 0.000 0.305 184 V C -1.648 174.528 176.094 0.135 0.000 1.053 184 V CA -0.680 61.714 62.300 0.158 0.000 1.186 184 V CB -0.787 31.229 31.823 0.321 0.000 0.895 184 V HN 0.622 nan 8.190 nan 0.000 0.490 185 P HA -0.009 nan 4.420 nan 0.000 0.257 185 P C 0.087 177.435 177.300 0.081 0.000 1.162 185 P CA 0.469 63.605 63.100 0.060 0.000 0.762 185 P CB 0.000 31.720 31.700 0.033 0.000 0.753 186 T N 4.660 119.248 114.554 0.058 0.000 2.902 186 T HA 0.155 4.505 4.350 -0.000 0.000 0.301 186 T C 0.362 175.092 174.700 0.051 0.000 1.012 186 T CA 0.211 62.344 62.100 0.056 0.000 1.151 186 T CB -0.114 68.767 68.868 0.023 0.000 0.946 186 T HN 0.188 nan 8.240 nan 0.000 0.542 187 L N 4.269 125.532 121.223 0.066 0.000 2.298 187 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 187 L C 0.064 176.958 176.870 0.040 0.000 1.013 187 L CA -0.746 54.121 54.840 0.045 0.000 0.824 187 L CB 1.225 43.310 42.059 0.042 0.000 1.221 187 L HN 0.559 nan 8.230 nan 0.000 0.418 188 N N 1.702 120.420 118.700 0.029 0.000 2.500 188 N HA 0.240 4.980 4.740 -0.000 0.000 0.291 188 N C -1.846 173.681 175.510 0.028 0.000 1.092 188 N CA -0.445 52.622 53.050 0.028 0.000 0.890 188 N CB 1.733 40.233 38.487 0.021 0.000 1.466 188 N HN 0.410 nan 8.380 nan 0.000 0.507 189 D N 2.172 122.594 120.400 0.036 0.000 2.471 189 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 189 D C 0.835 177.160 176.300 0.042 0.000 1.116 189 D CA -0.261 53.763 54.000 0.040 0.000 0.853 189 D CB 1.374 42.205 40.800 0.053 0.000 1.123 189 D HN 0.641 nan 8.370 nan 0.000 0.540 190 Q N 3.207 123.026 119.800 0.032 0.000 2.439 190 Q HA -0.120 4.220 4.340 -0.000 0.000 0.211 190 Q C 0.563 176.582 176.000 0.032 0.000 0.978 190 Q CA 0.814 56.634 55.803 0.028 0.000 0.897 190 Q CB 0.076 28.826 28.738 0.019 0.000 0.956 190 Q HN 0.483 nan 8.270 nan 0.000 0.483 191 M N -0.325 119.299 119.600 0.039 0.000 2.356 191 M HA 0.283 4.763 4.480 -0.000 0.000 0.262 191 M C 1.576 177.916 176.300 0.066 0.000 1.097 191 M CA 0.265 55.587 55.300 0.037 0.000 0.991 191 M CB 0.050 32.665 32.600 0.025 0.000 1.450 191 M HN 0.267 nan 8.290 nan 0.000 0.495 192 A N 0.998 123.877 122.820 0.098 0.000 1.902 192 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 192 A C 2.331 180.021 177.584 0.176 0.000 1.181 192 A CA 1.800 53.943 52.037 0.176 0.000 0.623 192 A CB -0.514 18.566 19.000 0.133 0.000 0.818 192 A HN 0.501 nan 8.150 nan 0.000 0.443 193 R N -0.165 120.395 120.500 0.100 0.000 2.062 193 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 193 R C -0.879 175.448 176.300 0.046 0.000 1.136 193 R CA 1.605 57.752 56.100 0.079 0.000 0.948 193 R CB -1.228 29.102 30.300 0.051 0.000 0.845 193 R HN 0.333 nan 8.270 nan 0.000 0.430 194 P HA -0.171 nan 4.420 nan 0.000 0.216 194 P C 0.438 177.701 177.300 -0.061 0.000 1.150 194 P CA 1.754 64.846 63.100 -0.013 0.000 0.843 194 P CB 0.024 31.716 31.700 -0.013 0.000 0.787 195 K N -2.386 117.951 120.400 -0.105 0.000 2.098 195 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 195 K C 1.375 177.691 176.600 -0.474 0.000 1.051 195 K CA 1.248 57.335 56.287 -0.334 0.000 0.957 195 K CB -0.129 32.077 32.500 -0.490 0.000 0.738 195 K HN 0.240 nan 8.250 nan 0.000 0.447 196 Y N 0.114 120.428 120.300 0.023 0.000 2.453 196 Y HA 0.130 4.680 4.550 0.000 0.000 0.247 196 Y C 2.101 178.020 175.900 0.031 0.000 1.124 196 Y CA -0.372 57.745 58.100 0.028 0.000 1.243 196 Y CB 0.251 38.731 38.460 0.033 0.000 1.213 196 Y HN 0.029 nan 8.280 nan 0.000 0.523 197 Q N 1.183 121.069 119.800 0.143 0.000 2.096 197 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 197 Q C 2.285 178.335 176.000 0.083 0.000 0.982 197 Q CA 1.972 57.836 55.803 0.100 0.000 0.850 197 Q CB -0.066 28.710 28.738 0.064 0.000 0.901 197 Q HN 0.476 nan 8.270 nan 0.000 0.422 198 A N 0.980 123.837 122.820 0.063 0.000 1.902 198 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 198 A C 2.024 179.653 177.584 0.074 0.000 1.181 198 A CA 1.662 53.730 52.037 0.053 0.000 0.623 198 A CB -0.554 18.463 19.000 0.029 0.000 0.818 198 A HN 0.396 nan 8.150 nan 0.000 0.443 199 K N -0.362 120.098 120.400 0.099 0.000 2.097 199 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 199 K C 2.326 179.005 176.600 0.130 0.000 1.050 199 K CA 1.410 57.771 56.287 0.123 0.000 0.938 199 K CB -0.193 32.418 32.500 0.186 0.000 0.718 199 K HN 0.429 nan 8.250 nan 0.000 0.442 200 S N 0.115 115.898 115.700 0.139 0.000 2.356 200 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 200 S C 1.998 176.674 174.600 0.128 0.000 1.032 200 S CA 1.372 59.648 58.200 0.127 0.000 1.005 200 S CB -0.356 62.910 63.200 0.110 0.000 0.867 200 S HN 0.467 nan 8.310 nan 0.000 0.449 201 A N 1.454 124.336 122.820 0.105 0.000 1.883 201 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 201 A C 2.166 179.826 177.584 0.127 0.000 1.186 201 A CA 1.694 53.796 52.037 0.108 0.000 0.624 201 A CB -0.895 18.150 19.000 0.074 0.000 0.822 201 A HN 0.641 nan 8.150 nan 0.000 0.444 202 I N -0.364 120.266 120.570 0.100 0.000 2.226 202 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 202 I C 2.346 178.520 176.117 0.095 0.000 1.100 202 I CA 1.198 62.548 61.300 0.084 0.000 1.374 202 I CB -0.337 37.704 38.000 0.068 0.000 1.057 202 I HN 0.295 nan 8.210 nan 0.000 0.413 203 L N -0.364 120.928 121.223 0.114 0.000 2.141 203 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 203 L C 2.705 179.659 176.870 0.139 0.000 1.094 203 L CA 1.191 56.101 54.840 0.117 0.000 0.763 203 L CB -0.837 41.295 42.059 0.122 0.000 0.908 203 L HN 0.425 nan 8.230 nan 0.000 0.437 204 H N 0.441 119.556 119.070 0.076 0.000 2.436 204 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 204 H C 2.302 177.669 175.328 0.065 0.000 1.048 204 H CA 1.123 57.217 56.048 0.076 0.000 1.353 204 H CB 0.345 30.149 29.762 0.070 0.000 1.414 204 H HN 0.286 nan 8.280 nan 0.000 0.536 205 I N 0.850 121.474 120.570 0.091 0.000 2.286 205 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 205 I C 2.405 178.501 176.117 -0.035 0.000 1.115 205 I CA 1.235 62.551 61.300 0.027 0.000 1.392 205 I CB -0.072 37.961 38.000 0.054 0.000 1.065 205 I HN 0.211 nan 8.210 nan 0.000 0.418 206 K N 0.393 120.794 120.400 0.002 0.000 2.031 206 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 206 K C 2.030 178.659 176.600 0.049 0.000 1.049 206 K CA 1.343 57.639 56.287 0.015 0.000 0.939 206 K CB -0.179 32.362 32.500 0.068 0.000 0.717 206 K HN 0.281 nan 8.250 nan 0.000 0.438 207 E N 0.633 120.868 120.200 0.060 0.000 2.204 207 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 207 E C 1.297 177.922 176.600 0.042 0.000 0.989 207 E CA 1.092 57.575 56.400 0.139 0.000 0.824 207 E CB 0.169 29.905 29.700 0.060 0.000 0.756 207 E HN 0.118 nan 8.360 nan 0.000 0.477 208 T N 0.988 115.444 114.554 -0.162 0.000 2.962 208 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 208 T C 1.384 176.017 174.700 -0.111 0.000 1.088 208 T CA 0.628 62.620 62.100 -0.179 0.000 1.127 208 T CB 0.034 68.748 68.868 -0.257 0.000 0.883 208 T HN 0.068 nan 8.240 nan 0.000 0.493 209 K N 0.757 121.048 120.400 -0.181 0.000 2.442 209 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 209 K C 0.792 177.165 176.600 -0.378 0.000 1.042 209 K CA 0.836 56.940 56.287 -0.305 0.000 0.958 209 K CB -0.246 31.988 32.500 -0.444 0.000 0.766 209 K HN 0.523 nan 8.250 nan 0.000 0.474 210 Y N 0.140 120.443 120.300 0.005 0.000 2.468 210 Y HA 0.091 4.641 4.550 -0.000 0.000 0.268 210 Y C 0.659 176.608 175.900 0.081 0.000 1.177 210 Y CA -0.604 57.524 58.100 0.048 0.000 1.265 210 Y CB 0.229 38.719 38.460 0.050 0.000 1.103 210 Y HN -0.342 nan 8.280 nan 0.000 0.522 211 V N 1.321 121.313 119.914 0.130 0.000 2.637 211 V HA 0.155 4.275 4.120 -0.000 0.000 0.296 211 V C -0.082 176.082 176.094 0.117 0.000 1.046 211 V CA -0.504 61.870 62.300 0.122 0.000 1.066 211 V CB 1.459 33.310 31.823 0.048 0.000 0.968 211 V HN -0.061 nan 8.190 nan 0.000 0.483 212 V N 4.994 124.998 119.914 0.151 0.000 2.488 212 V HA 0.398 4.518 4.120 -0.000 0.000 0.293 212 V C 0.199 176.333 176.094 0.067 0.000 1.027 212 V CA -0.215 62.140 62.300 0.091 0.000 0.862 212 V CB 2.083 33.952 31.823 0.078 0.000 1.008 212 V HN 1.008 nan 8.190 nan 0.000 0.428 213 T N 5.184 119.757 114.554 0.032 0.000 2.946 213 T HA 0.370 4.720 4.350 -0.000 0.000 0.311 213 T C 1.340 176.047 174.700 0.012 0.000 1.063 213 T CA 1.148 63.259 62.100 0.018 0.000 1.139 213 T CB 0.702 69.571 68.868 0.002 0.000 0.994 213 T HN 2.033 nan 8.240 nan 0.000 0.547 214 G N 2.203 111.012 108.800 0.015 0.000 2.180 214 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 214 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 214 G C 0.083 174.981 174.900 -0.002 0.000 0.989 214 G CA 0.730 45.835 45.100 0.008 0.000 0.692 214 G HN 0.804 nan 8.290 nan 0.000 0.526 215 K N 0.543 120.945 120.400 0.003 0.000 2.234 215 K HA 0.394 4.714 4.320 -0.000 0.000 0.277 215 K C 0.366 176.971 176.600 0.008 0.000 1.038 215 K CA -0.724 55.530 56.287 -0.055 0.000 0.888 215 K CB 0.201 32.604 32.500 -0.162 0.000 1.091 215 K HN 0.259 nan 8.250 nan 0.000 0.467 216 N N 4.305 122.999 118.700 -0.011 0.000 2.482 216 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 216 N C -2.611 172.975 175.510 0.127 0.000 1.236 216 N CA -1.064 52.017 53.050 0.051 0.000 0.938 216 N CB 0.256 38.755 38.487 0.021 0.000 1.128 216 N HN 0.371 nan 8.380 nan 0.000 0.448 217 P HA 0.026 nan 4.420 nan 0.000 0.268 217 P C -0.941 176.499 177.300 0.233 0.000 1.205 217 P CA 0.213 63.482 63.100 0.281 0.000 0.771 217 P CB 0.467 32.250 31.700 0.138 0.000 0.858 218 Q N 1.501 121.517 119.800 0.360 0.000 2.307 218 Q HA 0.240 4.580 4.340 -0.000 0.000 0.262 218 Q C -0.118 175.964 176.000 0.136 0.000 0.961 218 Q CA -0.835 55.096 55.803 0.212 0.000 0.882 218 Q CB 1.446 30.335 28.738 0.252 0.000 1.264 218 Q HN 0.365 nan 8.270 nan 0.000 0.446 219 E N 2.474 122.721 120.200 0.078 0.000 2.458 219 E HA 0.065 4.415 4.350 -0.000 0.000 0.264 219 E C -1.334 175.294 176.600 0.047 0.000 1.097 219 E CA 0.516 56.943 56.400 0.046 0.000 0.973 219 E CB 0.479 30.198 29.700 0.031 0.000 0.963 219 E HN 0.425 nan 8.360 nan 0.000 0.451 220 L N 3.356 124.594 121.223 0.024 0.000 2.431 220 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 220 L C -0.237 176.642 176.870 0.015 0.000 0.978 220 L CA -0.836 54.019 54.840 0.025 0.000 0.822 220 L CB 2.031 44.096 42.059 0.009 0.000 1.310 220 L HN 0.469 nan 8.230 nan 0.000 0.409 221 R N 2.301 122.815 120.500 0.024 0.000 2.310 221 R HA 0.654 4.994 4.340 -0.000 0.000 0.324 221 R C -0.895 175.409 176.300 0.007 0.000 0.955 221 R CA -0.476 55.630 56.100 0.010 0.000 0.830 221 R CB 1.624 31.930 30.300 0.011 0.000 1.154 221 R HN 0.455 nan 8.270 nan 0.000 0.458 222 V N 0.000 119.907 119.914 -0.012 0.000 2.409 222 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 222 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 222 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556