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 2itf_1_B DATA FIRST_RESID 64 DATA SEQUENCE ATSQPINFQV QKDGSSEKSH XDDYXQHPGK VIKQNNKYYF QTVLNNASFW DATA SEQUENCE KEYKFYNANN QELATTVVND NKKADTRTIN VAVEPGYKSL TTKVHIVVPQ DATA SEQUENCE INYNHRYTTH LEFEKAIPTL A 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.553 177.584 -0.052 0.000 1.274 64 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 64 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 65 T N 0.028 114.544 114.554 -0.063 0.000 2.945 65 T HA 0.731 5.080 4.350 -0.001 0.000 0.286 65 T C -0.123 174.551 174.700 -0.044 0.000 1.025 65 T CA 0.354 62.424 62.100 -0.050 0.000 1.039 65 T CB 1.620 70.459 68.868 -0.048 0.000 1.068 65 T HN 1.813 nan 8.240 nan 0.000 0.497 66 S N 0.833 116.519 115.700 -0.022 0.000 2.596 66 S HA 0.718 5.187 4.470 -0.001 0.000 0.270 66 S C -1.647 172.960 174.600 0.011 0.000 1.155 66 S CA -1.002 57.194 58.200 -0.005 0.000 0.827 66 S CB 1.882 65.076 63.200 -0.010 0.000 1.130 66 S HN 1.288 nan 8.310 nan 0.000 0.467 67 Q N -0.503 119.313 119.800 0.028 0.000 2.426 67 Q HA 0.615 4.954 4.340 -0.001 0.000 0.278 67 Q C -3.268 172.767 176.000 0.059 0.000 1.007 67 Q CA -2.142 53.684 55.803 0.037 0.000 0.850 67 Q CB 1.923 30.683 28.738 0.036 0.000 1.427 67 Q HN 0.461 nan 8.270 nan 0.000 0.391 68 P HA 0.202 nan 4.420 nan 0.000 0.271 68 P C -0.940 176.440 177.300 0.133 0.000 1.216 68 P CA 0.039 63.202 63.100 0.105 0.000 0.776 68 P CB 0.900 32.655 31.700 0.091 0.000 0.881 69 I N 2.470 123.167 120.570 0.212 0.000 2.582 69 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 69 I C -0.425 175.928 176.117 0.394 0.000 1.066 69 I CA -0.998 60.445 61.300 0.239 0.000 1.053 69 I CB 1.768 39.859 38.000 0.153 0.000 1.241 69 I HN 0.161 nan 8.210 nan 0.000 0.421 70 N N 6.832 125.723 118.700 0.318 0.000 2.513 70 N HA 0.559 5.298 4.740 -0.001 0.000 0.274 70 N C -1.062 174.737 175.510 0.482 0.000 1.189 70 N CA 0.140 53.389 53.050 0.331 0.000 0.975 70 N CB 1.120 39.704 38.487 0.163 0.000 1.157 70 N HN 0.484 nan 8.380 nan 0.000 0.465 71 F N -1.937 118.171 119.950 0.264 0.000 2.719 71 F HA 0.458 4.985 4.527 0.000 0.000 0.309 71 F C -1.182 174.736 175.800 0.197 0.000 1.138 71 F CA -1.073 57.044 58.000 0.193 0.000 0.943 71 F CB 1.514 40.611 39.000 0.160 0.000 1.304 71 F HN 0.316 nan 8.300 nan 0.000 0.445 72 Q N 2.094 121.992 119.800 0.163 0.000 2.289 72 Q HA 0.652 4.992 4.340 -0.001 0.000 0.270 72 Q C -2.057 174.016 176.000 0.121 0.000 1.038 72 Q CA -0.997 54.837 55.803 0.051 0.000 0.812 72 Q CB 3.014 31.723 28.738 -0.049 0.000 1.300 72 Q HN 0.804 nan 8.270 nan 0.000 0.427 73 V N 3.811 123.825 119.914 0.167 0.000 2.461 73 V HA 0.268 4.387 4.120 -0.001 0.000 0.275 73 V C -0.179 175.872 176.094 -0.071 0.000 1.047 73 V CA -0.132 62.225 62.300 0.094 0.000 0.955 73 V CB 1.203 33.167 31.823 0.235 0.000 0.988 73 V HN 0.780 nan 8.190 nan 0.000 0.471 74 Q N 3.052 122.680 119.800 -0.288 0.000 2.351 74 Q HA 0.514 4.853 4.340 -0.001 0.000 0.273 74 Q C -0.716 175.103 176.000 -0.300 0.000 1.077 74 Q CA -1.017 54.559 55.803 -0.379 0.000 0.843 74 Q CB 2.624 31.025 28.738 -0.561 0.000 1.367 74 Q HN 0.598 nan 8.270 nan 0.000 0.449 75 K N 0.942 121.291 120.400 -0.085 0.000 2.258 75 K HA 0.048 4.367 4.320 -0.001 0.000 0.264 75 K C -0.558 176.155 176.600 0.189 0.000 1.007 75 K CA -0.361 55.948 56.287 0.036 0.000 0.941 75 K CB 0.329 32.849 32.500 0.034 0.000 0.966 75 K HN 0.493 nan 8.250 nan 0.000 0.480 76 D N 0.440 120.945 120.400 0.174 0.000 2.487 76 D HA 0.047 4.686 4.640 -0.001 0.000 0.243 76 D C 1.004 177.372 176.300 0.112 0.000 1.154 76 D CA 1.832 55.938 54.000 0.175 0.000 0.876 76 D CB 0.196 41.064 40.800 0.113 0.000 1.161 76 D HN 0.683 nan 8.370 nan 0.000 0.478 77 G N 2.263 111.099 108.800 0.060 0.000 2.179 77 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 77 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 77 G C 0.334 175.260 174.900 0.044 0.000 0.977 77 G CA 0.702 45.812 45.100 0.016 0.000 0.641 77 G HN 1.204 nan 8.290 nan 0.000 0.533 78 S N -1.828 113.948 115.700 0.126 0.000 2.705 78 S HA 0.763 5.232 4.470 -0.001 0.000 0.280 78 S C 0.723 175.442 174.600 0.198 0.000 1.174 78 S CA 0.762 59.030 58.200 0.112 0.000 0.823 78 S CB 1.276 64.517 63.200 0.068 0.000 1.162 78 S HN 1.501 nan 8.310 nan 0.000 0.487 79 S N -0.908 114.862 115.700 0.116 0.000 2.568 79 S HA 0.303 4.773 4.470 -0.001 0.000 0.232 79 S C 0.093 174.707 174.600 0.024 0.000 0.975 79 S CA -0.471 57.790 58.200 0.102 0.000 0.949 79 S CB -0.514 62.733 63.200 0.079 0.000 0.829 79 S HN 0.694 nan 8.310 nan 0.000 0.479 80 E N 2.391 122.600 120.200 0.015 0.000 2.414 80 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 80 E C -0.066 176.501 176.600 -0.055 0.000 1.000 80 E CA -0.070 56.317 56.400 -0.021 0.000 0.914 80 E CB 0.546 30.236 29.700 -0.016 0.000 0.948 80 E HN 0.352 nan 8.360 nan 0.000 0.444 81 K N 1.818 122.173 120.400 -0.074 0.000 2.511 81 K HA -0.054 4.265 4.320 -0.001 0.000 0.280 81 K C -0.133 176.407 176.600 -0.100 0.000 1.008 81 K CA 0.161 56.391 56.287 -0.094 0.000 1.050 81 K CB 0.580 33.015 32.500 -0.109 0.000 0.889 81 K HN 0.291 nan 8.250 nan 0.000 0.484 82 S N 3.068 118.723 115.700 -0.076 0.000 2.610 82 S HA 0.129 4.598 4.470 -0.001 0.000 0.273 82 S C 0.056 174.634 174.600 -0.036 0.000 1.274 82 S CA -0.784 57.388 58.200 -0.046 0.000 1.023 82 S CB 0.452 63.648 63.200 -0.008 0.000 0.962 82 S HN 0.593 nan 8.310 nan 0.000 0.523 86 D N -0.294 120.162 120.400 0.093 0.000 2.312 86 D HA 0.020 4.659 4.640 -0.001 0.000 0.211 86 D C 0.155 176.304 176.300 -0.253 0.000 0.964 86 D CA 0.897 54.810 54.000 -0.144 0.000 0.877 86 D CB 0.192 40.775 40.800 -0.360 0.000 0.924 86 D HN 0.365 nan 8.370 nan 0.000 0.515 90 H N 0.756 119.854 119.070 0.048 0.000 2.538 90 H HA 0.524 5.079 4.556 -0.002 0.000 0.353 90 H C -1.979 173.374 175.328 0.042 0.000 1.109 90 H CA -1.280 54.764 56.048 -0.006 0.000 1.192 90 H CB 1.084 30.730 29.762 -0.193 0.000 1.555 90 H HN 0.388 nan 8.280 nan 0.000 0.518 91 P HA 0.297 nan 4.420 nan 0.000 0.277 91 P C 0.466 177.990 177.300 0.374 0.000 1.271 91 P CA -0.613 62.658 63.100 0.285 0.000 0.795 91 P CB 0.890 32.727 31.700 0.227 0.000 1.101 92 G N -0.191 108.988 108.800 0.632 0.000 2.543 92 G HA2 0.519 4.478 3.960 -0.001 0.000 0.267 92 G HA3 0.519 4.478 3.960 -0.001 0.000 0.267 92 G C -0.985 174.061 174.900 0.243 0.000 1.406 92 G CA -0.496 44.847 45.100 0.405 0.000 1.048 92 G HN 0.595 nan 8.290 nan 0.000 0.548 93 K N -1.414 119.057 120.400 0.118 0.000 2.498 93 K HA 0.533 4.852 4.320 -0.001 0.000 0.254 93 K C -1.307 175.370 176.600 0.129 0.000 0.933 93 K CA -0.578 55.762 56.287 0.090 0.000 0.806 93 K CB 2.623 35.119 32.500 -0.006 0.000 1.301 93 K HN 0.238 nan 8.250 nan 0.000 0.432 94 V N 4.964 124.943 119.914 0.108 0.000 2.427 94 V HA 0.494 4.613 4.120 -0.001 0.000 0.286 94 V C -0.121 176.014 176.094 0.068 0.000 1.034 94 V CA -0.602 61.755 62.300 0.096 0.000 0.893 94 V CB 1.152 33.010 31.823 0.058 0.000 0.982 94 V HN 0.629 nan 8.190 nan 0.000 0.452 95 I N 4.250 124.868 120.570 0.079 0.000 2.545 95 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 95 I C -0.337 175.767 176.117 -0.020 0.000 1.040 95 I CA -0.731 60.590 61.300 0.035 0.000 1.068 95 I CB 2.257 40.279 38.000 0.037 0.000 1.251 95 I HN 0.520 nan 8.210 nan 0.000 0.424 96 K N 5.847 126.153 120.400 -0.156 0.000 2.394 96 K HA 0.457 4.776 4.320 -0.001 0.000 0.260 96 K C -1.183 175.314 176.600 -0.171 0.000 0.967 96 K CA -0.490 55.572 56.287 -0.375 0.000 0.855 96 K CB 1.404 33.531 32.500 -0.622 0.000 1.101 96 K HN 0.584 nan 8.250 nan 0.000 0.433 97 Q N 3.508 123.264 119.800 -0.073 0.000 2.337 97 Q HA 0.148 4.487 4.340 -0.001 0.000 0.264 97 Q C -1.143 174.858 176.000 0.001 0.000 1.007 97 Q CA -0.435 55.366 55.803 -0.004 0.000 0.727 97 Q CB 0.790 29.563 28.738 0.058 0.000 1.256 97 Q HN 0.858 nan 8.270 nan 0.000 0.467 98 N N 2.649 121.325 118.700 -0.039 0.000 2.688 98 N HA -0.290 4.450 4.740 -0.001 0.000 0.258 98 N C -0.619 174.863 175.510 -0.046 0.000 1.016 98 N CA 0.909 53.939 53.050 -0.033 0.000 0.747 98 N CB -1.428 37.053 38.487 -0.009 0.000 0.895 98 N HN 0.900 nan 8.380 nan 0.000 0.543 99 N N -2.138 116.505 118.700 -0.095 0.000 2.713 99 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 99 N C -1.313 174.142 175.510 -0.092 0.000 1.117 99 N CA 1.870 54.864 53.050 -0.093 0.000 0.770 99 N CB -0.382 38.088 38.487 -0.028 0.000 1.137 99 N HN 0.834 nan 8.380 nan 0.000 0.566 100 K N -0.297 120.012 120.400 -0.151 0.000 2.259 100 K HA 0.440 4.759 4.320 -0.001 0.000 0.252 100 K C -1.003 175.357 176.600 -0.401 0.000 0.936 100 K CA -0.593 55.580 56.287 -0.190 0.000 0.810 100 K CB 1.256 33.678 32.500 -0.129 0.000 1.143 100 K HN -0.006 nan 8.250 nan 0.000 0.427 101 Y N 0.991 120.982 120.300 -0.515 0.000 2.446 101 Y HA 0.417 4.966 4.550 -0.002 0.000 0.338 101 Y C -0.772 174.671 175.900 -0.762 0.000 1.055 101 Y CA -0.445 57.386 58.100 -0.449 0.000 1.101 101 Y CB 1.338 39.601 38.460 -0.328 0.000 1.221 101 Y HN 0.415 nan 8.280 nan 0.000 0.460 102 Y N 1.899 122.233 120.300 0.057 0.000 2.492 102 Y HA 0.365 4.914 4.550 -0.001 0.000 0.346 102 Y C -1.140 174.789 175.900 0.047 0.000 0.997 102 Y CA -1.400 56.710 58.100 0.016 0.000 1.025 102 Y CB 1.572 40.005 38.460 -0.046 0.000 1.263 102 Y HN 0.488 nan 8.280 nan 0.000 0.454 103 F N 3.911 123.869 119.950 0.013 0.000 2.404 103 F HA 0.416 4.942 4.527 -0.002 0.000 0.358 103 F C -0.282 175.463 175.800 -0.092 0.000 1.120 103 F CA -0.699 57.258 58.000 -0.072 0.000 1.144 103 F CB 0.742 39.699 39.000 -0.072 0.000 1.133 103 F HN 0.524 nan 8.300 nan 0.000 0.495 104 Q N 5.109 124.611 119.800 -0.497 0.000 2.290 104 Q HA 0.455 4.794 4.340 -0.001 0.000 0.259 104 Q C -1.080 174.430 176.000 -0.816 0.000 0.941 104 Q CA -0.390 55.088 55.803 -0.541 0.000 0.912 104 Q CB 1.414 29.989 28.738 -0.272 0.000 1.244 104 Q HN 0.829 nan 8.270 nan 0.000 0.441 105 T N 2.040 116.124 114.554 -0.782 0.000 2.900 105 T HA 0.547 4.896 4.350 -0.001 0.000 0.303 105 T C -1.576 172.879 174.700 -0.408 0.000 1.142 105 T CA -0.490 61.195 62.100 -0.691 0.000 1.007 105 T CB 1.499 69.756 68.868 -1.020 0.000 1.156 105 T HN 0.348 nan 8.240 nan 0.000 0.490 106 V N 5.174 124.933 119.914 -0.258 0.000 2.417 106 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 106 V C -0.175 175.798 176.094 -0.203 0.000 1.024 106 V CA -0.828 61.344 62.300 -0.214 0.000 0.861 106 V CB 1.332 33.079 31.823 -0.127 0.000 0.985 106 V HN 0.734 nan 8.190 nan 0.000 0.436 107 L N 5.014 126.036 121.223 -0.336 0.000 2.265 107 L HA 0.485 4.824 4.340 -0.001 0.000 0.288 107 L C 0.242 177.033 176.870 -0.132 0.000 1.058 107 L CA -0.430 54.163 54.840 -0.412 0.000 0.809 107 L CB 0.496 41.861 42.059 -1.158 0.000 1.179 107 L HN 0.568 nan 8.230 nan 0.000 0.429 108 N N 3.098 121.883 118.700 0.142 0.000 2.513 108 N HA 0.100 4.840 4.740 -0.001 0.000 0.274 108 N C 0.275 175.980 175.510 0.325 0.000 1.189 108 N CA -0.242 52.931 53.050 0.205 0.000 0.975 108 N CB 0.479 39.121 38.487 0.258 0.000 1.157 108 N HN 0.536 nan 8.380 nan 0.000 0.465 109 N N -0.227 118.542 118.700 0.114 0.000 2.714 109 N HA -0.235 4.504 4.740 -0.001 0.000 0.252 109 N C 0.571 176.075 175.510 -0.010 0.000 1.014 109 N CA 0.615 53.582 53.050 -0.138 0.000 0.735 109 N CB -0.730 37.616 38.487 -0.234 0.000 0.924 109 N HN 0.689 nan 8.380 nan 0.000 0.540 110 A N 0.641 123.486 122.820 0.041 0.000 1.948 110 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 110 A C 2.225 179.914 177.584 0.176 0.000 1.177 110 A CA 2.212 54.302 52.037 0.088 0.000 0.636 110 A CB -0.611 18.355 19.000 -0.056 0.000 0.815 110 A HN 0.736 nan 8.150 nan 0.000 0.449 111 S N -0.734 114.981 115.700 0.024 0.000 2.440 111 S HA -0.169 4.300 4.470 -0.001 0.000 0.240 111 S C 1.659 176.406 174.600 0.244 0.000 1.014 111 S CA 1.422 59.663 58.200 0.069 0.000 0.980 111 S CB -0.981 62.209 63.200 -0.017 0.000 0.775 111 S HN 0.611 nan 8.310 nan 0.000 0.499 112 F N -0.540 119.500 119.950 0.149 0.000 2.615 112 F HA 0.206 4.732 4.527 -0.002 0.000 0.297 112 F C 0.390 176.217 175.800 0.044 0.000 1.124 112 F CA -0.720 57.288 58.000 0.014 0.000 1.451 112 F CB -0.010 38.892 39.000 -0.163 0.000 1.103 112 F HN 0.227 nan 8.300 nan 0.000 0.569 113 W N 2.331 123.744 121.300 0.188 0.000 2.365 113 W HA 0.254 4.912 4.660 -0.003 0.000 0.371 113 W C 1.385 178.002 176.519 0.163 0.000 1.006 113 W CA -0.792 56.669 57.345 0.193 0.000 1.528 113 W CB 0.149 29.752 29.460 0.238 0.000 1.497 113 W HN -0.145 nan 8.180 nan 0.000 0.367 114 K N 1.240 121.765 120.400 0.207 0.000 2.155 114 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 114 K C 0.293 176.963 176.600 0.117 0.000 1.052 114 K CA 1.242 57.569 56.287 0.068 0.000 0.948 114 K CB 0.329 32.688 32.500 -0.234 0.000 0.728 114 K HN 0.443 nan 8.250 nan 0.000 0.448 115 E N -1.017 119.305 120.200 0.202 0.000 2.375 115 E HA 0.181 4.531 4.350 -0.001 0.000 0.280 115 E C -1.937 174.812 176.600 0.248 0.000 0.972 115 E CA -1.014 55.448 56.400 0.104 0.000 0.782 115 E CB 1.251 31.028 29.700 0.129 0.000 1.229 115 E HN 0.140 nan 8.360 nan 0.000 0.439 116 Y N 0.326 120.751 120.300 0.209 0.000 2.479 116 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 116 Y C -1.249 174.674 175.900 0.038 0.000 1.055 116 Y CA -1.035 57.155 58.100 0.150 0.000 1.023 116 Y CB 1.332 39.951 38.460 0.266 0.000 1.287 116 Y HN 0.228 nan 8.280 nan 0.000 0.447 117 K N 3.132 123.540 120.400 0.014 0.000 2.422 117 K HA 0.653 4.973 4.320 -0.001 0.000 0.251 117 K C -1.981 174.433 176.600 -0.311 0.000 0.933 117 K CA -0.740 55.501 56.287 -0.078 0.000 0.798 117 K CB 2.417 34.876 32.500 -0.068 0.000 1.238 117 K HN 0.574 nan 8.250 nan 0.000 0.428 118 F N 1.362 121.210 119.950 -0.171 0.000 2.532 118 F HA 0.483 5.009 4.527 -0.002 0.000 0.321 118 F C -0.664 174.904 175.800 -0.388 0.000 1.089 118 F CA -0.660 57.288 58.000 -0.086 0.000 0.926 118 F CB 1.298 40.354 39.000 0.093 0.000 1.168 118 F HN 0.348 nan 8.300 nan 0.000 0.459 119 Y N 0.977 121.440 120.300 0.271 0.000 2.477 119 Y HA 0.337 4.886 4.550 -0.001 0.000 0.347 119 Y C -0.016 175.937 175.900 0.089 0.000 0.981 119 Y CA -1.504 56.687 58.100 0.152 0.000 1.033 119 Y CB 1.355 39.868 38.460 0.087 0.000 1.245 119 Y HN 0.616 nan 8.280 nan 0.000 0.455 120 N N 0.725 119.508 118.700 0.139 0.000 2.322 120 N HA 0.305 5.044 4.740 -0.001 0.000 0.270 120 N C 0.803 176.258 175.510 -0.092 0.000 1.286 120 N CA -0.008 52.959 53.050 -0.139 0.000 0.948 120 N CB 0.414 38.630 38.487 -0.451 0.000 1.164 120 N HN 0.702 nan 8.380 nan 0.000 0.551 121 A N -0.909 121.785 122.820 -0.210 0.000 2.121 121 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 121 A C 1.573 179.117 177.584 -0.066 0.000 1.154 121 A CA 1.207 53.179 52.037 -0.108 0.000 0.679 121 A CB -1.030 17.902 19.000 -0.114 0.000 0.795 121 A HN 0.785 nan 8.150 nan 0.000 0.458 122 N N -0.140 118.522 118.700 -0.064 0.000 2.370 122 N HA -0.056 4.683 4.740 -0.001 0.000 0.198 122 N C 0.469 175.989 175.510 0.017 0.000 1.156 122 N CA 0.551 53.592 53.050 -0.015 0.000 0.839 122 N CB -0.551 37.936 38.487 0.001 0.000 0.989 122 N HN 0.359 nan 8.380 nan 0.000 0.468 123 N N -0.373 118.345 118.700 0.029 0.000 2.828 123 N HA -0.193 4.546 4.740 -0.001 0.000 0.248 123 N C -1.344 174.263 175.510 0.163 0.000 1.044 123 N CA 0.703 53.786 53.050 0.055 0.000 0.851 123 N CB -0.993 37.492 38.487 -0.003 0.000 1.136 123 N HN 0.352 nan 8.380 nan 0.000 0.572 124 Q N 0.916 120.823 119.800 0.179 0.000 2.243 124 Q HA 0.215 4.554 4.340 -0.001 0.000 0.252 124 Q C 0.060 176.223 176.000 0.271 0.000 0.909 124 Q CA -0.202 55.723 55.803 0.205 0.000 0.922 124 Q CB 1.076 29.894 28.738 0.134 0.000 1.215 124 Q HN 0.412 nan 8.270 nan 0.000 0.427 125 E N 2.529 122.866 120.200 0.228 0.000 2.344 125 E HA 0.165 4.514 4.350 -0.001 0.000 0.270 125 E C -0.771 175.838 176.600 0.014 0.000 1.021 125 E CA -0.185 56.187 56.400 -0.047 0.000 0.887 125 E CB 0.547 30.203 29.700 -0.074 0.000 0.997 125 E HN 0.410 nan 8.360 nan 0.000 0.429 126 L N 3.304 124.531 121.223 0.007 0.000 2.307 126 L HA 0.427 4.766 4.340 -0.001 0.000 0.282 126 L C 0.276 177.212 176.870 0.109 0.000 1.051 126 L CA -0.891 54.016 54.840 0.111 0.000 0.804 126 L CB 1.464 43.635 42.059 0.186 0.000 1.197 126 L HN 0.593 nan 8.230 nan 0.000 0.431 127 A N 2.035 124.922 122.820 0.112 0.000 2.477 127 A HA 0.487 4.807 4.320 -0.001 0.000 0.246 127 A C 0.322 177.989 177.584 0.139 0.000 1.078 127 A CA -0.142 51.964 52.037 0.114 0.000 0.770 127 A CB 0.031 19.097 19.000 0.111 0.000 1.011 127 A HN 0.741 nan 8.150 nan 0.000 0.494 128 T N -0.341 114.299 114.554 0.143 0.000 2.885 128 T HA 0.790 5.140 4.350 -0.001 0.000 0.285 128 T C -0.269 174.493 174.700 0.104 0.000 1.019 128 T CA -0.046 62.142 62.100 0.147 0.000 1.010 128 T CB 1.577 70.618 68.868 0.288 0.000 1.022 128 T HN 1.234 nan 8.240 nan 0.000 0.466 129 T N -1.073 113.510 114.554 0.047 0.000 2.909 129 T HA 0.598 4.947 4.350 -0.001 0.000 0.299 129 T C -0.503 174.184 174.700 -0.022 0.000 1.073 129 T CA -0.845 61.259 62.100 0.007 0.000 0.999 129 T CB 1.236 70.076 68.868 -0.048 0.000 1.098 129 T HN 0.624 nan 8.240 nan 0.000 0.477 130 V N 3.651 123.560 119.914 -0.008 0.000 2.455 130 V HA 0.157 4.276 4.120 -0.001 0.000 0.273 130 V C 1.286 177.336 176.094 -0.073 0.000 1.045 130 V CA -0.237 62.044 62.300 -0.032 0.000 0.976 130 V CB 0.932 32.754 31.823 -0.001 0.000 0.993 130 V HN 0.924 nan 8.190 nan 0.000 0.475 131 V N 3.808 123.659 119.914 -0.105 0.000 2.685 131 V HA 0.134 4.254 4.120 -0.001 0.000 0.244 131 V C 0.646 176.685 176.094 -0.092 0.000 1.054 131 V CA 1.137 63.367 62.300 -0.116 0.000 1.076 131 V CB -0.179 31.555 31.823 -0.149 0.000 0.725 131 V HN 1.000 nan 8.190 nan 0.000 0.467 132 N N -0.550 118.097 118.700 -0.089 0.000 2.521 132 N HA 0.215 4.955 4.740 -0.001 0.000 0.269 132 N C -2.166 173.302 175.510 -0.070 0.000 1.079 132 N CA -0.383 52.623 53.050 -0.073 0.000 0.980 132 N CB 1.811 40.252 38.487 -0.076 0.000 1.667 132 N HN -0.080 nan 8.380 nan 0.000 0.498 133 D N 1.308 121.677 120.400 -0.051 0.000 2.392 133 D HA 0.190 4.829 4.640 -0.001 0.000 0.228 133 D C -0.837 175.439 176.300 -0.041 0.000 1.074 133 D CA -0.202 53.771 54.000 -0.045 0.000 0.838 133 D CB 0.797 41.581 40.800 -0.026 0.000 1.067 133 D HN 0.374 nan 8.370 nan 0.000 0.511 134 N N 2.681 121.353 118.700 -0.046 0.000 2.589 134 N HA 0.053 4.792 4.740 -0.001 0.000 0.232 134 N C 0.809 176.299 175.510 -0.033 0.000 1.015 134 N CA -0.228 52.800 53.050 -0.038 0.000 0.931 134 N CB 0.695 39.157 38.487 -0.041 0.000 1.150 134 N HN 0.182 nan 8.380 nan 0.000 0.512 135 K N 2.160 122.545 120.400 -0.025 0.000 2.155 135 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 135 K C 1.379 177.967 176.600 -0.020 0.000 1.052 135 K CA 0.682 56.956 56.287 -0.021 0.000 0.948 135 K CB 0.368 32.860 32.500 -0.014 0.000 0.728 135 K HN 0.458 nan 8.250 nan 0.000 0.448 136 K N 0.789 121.178 120.400 -0.019 0.000 2.057 136 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 136 K C 1.779 178.368 176.600 -0.018 0.000 1.050 136 K CA 1.260 57.538 56.287 -0.016 0.000 0.935 136 K CB 0.025 32.517 32.500 -0.014 0.000 0.715 136 K HN 0.073 nan 8.250 nan 0.000 0.439 137 A N 0.688 123.495 122.820 -0.022 0.000 2.275 137 A HA -0.010 4.309 4.320 -0.001 0.000 0.212 137 A C 0.066 177.631 177.584 -0.032 0.000 1.201 137 A CA 0.523 52.547 52.037 -0.023 0.000 0.843 137 A CB 0.068 19.055 19.000 -0.022 0.000 0.873 137 A HN 0.528 nan 8.150 nan 0.000 0.492 138 D N 0.527 120.903 120.400 -0.040 0.000 2.697 138 D HA -0.131 4.508 4.640 -0.001 0.000 0.238 138 D C 0.229 176.497 176.300 -0.053 0.000 1.152 138 D CA 1.390 55.356 54.000 -0.057 0.000 0.666 138 D CB -1.387 39.356 40.800 -0.094 0.000 1.037 138 D HN 0.679 nan 8.370 nan 0.000 0.423 139 T N -1.819 112.704 114.554 -0.052 0.000 2.924 139 T HA 0.733 5.082 4.350 -0.001 0.000 0.291 139 T C -0.120 174.523 174.700 -0.095 0.000 1.045 139 T CA -1.101 60.957 62.100 -0.070 0.000 1.015 139 T CB 2.449 71.280 68.868 -0.061 0.000 1.103 139 T HN 0.337 nan 8.240 nan 0.000 0.496 140 R N 1.171 121.581 120.500 -0.151 0.000 2.514 140 R HA 0.490 4.829 4.340 -0.001 0.000 0.296 140 R C -1.237 174.931 176.300 -0.219 0.000 1.012 140 R CA -0.431 55.569 56.100 -0.167 0.000 0.897 140 R CB 1.594 31.789 30.300 -0.175 0.000 1.184 140 R HN 0.793 nan 8.270 nan 0.000 0.440 141 T N 6.414 120.862 114.554 -0.177 0.000 2.771 141 T HA 0.389 4.739 4.350 -0.001 0.000 0.291 141 T C 0.254 174.827 174.700 -0.212 0.000 0.954 141 T CA -0.396 61.582 62.100 -0.203 0.000 1.045 141 T CB 0.354 69.126 68.868 -0.160 0.000 0.917 141 T HN 0.578 nan 8.240 nan 0.000 0.484 142 I N 0.483 120.886 120.570 -0.277 0.000 2.892 142 I HA 0.711 4.880 4.170 -0.001 0.000 0.306 142 I C -0.896 175.052 176.117 -0.281 0.000 1.078 142 I CA -1.240 59.913 61.300 -0.244 0.000 1.032 142 I CB 2.218 40.069 38.000 -0.247 0.000 1.229 142 I HN 0.207 nan 8.210 nan 0.000 0.435 143 N N 3.015 121.592 118.700 -0.205 0.000 2.400 143 N HA 0.571 5.310 4.740 -0.001 0.000 0.288 143 N C -1.110 174.365 175.510 -0.060 0.000 1.024 143 N CA -0.400 52.549 53.050 -0.168 0.000 0.894 143 N CB 2.430 40.764 38.487 -0.256 0.000 1.173 143 N HN 0.467 nan 8.380 nan 0.000 0.487 144 V N 1.273 121.170 119.914 -0.028 0.000 2.448 144 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 144 V C 0.296 176.488 176.094 0.164 0.000 1.025 144 V CA -1.271 61.032 62.300 0.005 0.000 0.859 144 V CB 1.342 33.041 31.823 -0.205 0.000 0.988 144 V HN 0.762 nan 8.190 nan 0.000 0.431 145 A N 5.255 128.176 122.820 0.168 0.000 2.524 145 A HA 0.557 4.877 4.320 -0.001 0.000 0.250 145 A C 0.100 177.694 177.584 0.017 0.000 1.078 145 A CA 0.234 52.289 52.037 0.030 0.000 0.761 145 A CB 0.026 19.051 19.000 0.042 0.000 1.012 145 A HN 1.434 nan 8.150 nan 0.000 0.500 146 V N 0.324 120.144 119.914 -0.155 0.000 3.156 146 V HA 0.881 5.001 4.120 -0.001 0.000 0.311 146 V C -0.576 175.121 176.094 -0.663 0.000 1.208 146 V CA -0.952 61.141 62.300 -0.347 0.000 1.063 146 V CB 1.685 33.356 31.823 -0.254 0.000 1.098 146 V HN 0.864 nan 8.190 nan 0.000 0.452 147 E N 0.393 119.791 120.200 -1.337 0.000 2.343 147 E HA 0.547 4.896 4.350 -0.001 0.000 0.270 147 E C -2.994 173.069 176.600 -0.894 0.000 0.895 147 E CA -2.279 53.559 56.400 -0.936 0.000 0.767 147 E CB 2.466 31.767 29.700 -0.664 0.000 1.248 147 E HN 0.580 nan 8.360 nan 0.000 0.440 148 P HA -0.017 nan 4.420 nan 0.000 0.264 148 P C 0.582 177.711 177.300 -0.284 0.000 1.183 148 P CA 1.163 63.916 63.100 -0.579 0.000 0.763 148 P CB 0.434 31.801 31.700 -0.555 0.000 0.807 149 G N 1.576 110.283 108.800 -0.155 0.000 2.259 149 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 149 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 149 G C -0.233 174.761 174.900 0.157 0.000 1.001 149 G CA -0.575 44.528 45.100 0.005 0.000 0.627 149 G HN 0.366 nan 8.290 nan 0.000 0.501 150 Y N 1.709 121.980 120.300 -0.049 0.000 2.717 150 Y HA 0.347 4.896 4.550 -0.002 0.000 0.330 150 Y C 1.768 177.763 175.900 0.158 0.000 1.217 150 Y CA 0.523 58.657 58.100 0.057 0.000 1.506 150 Y CB 0.705 39.216 38.460 0.085 0.000 1.268 150 Y HN 0.244 nan 8.280 nan 0.000 0.561 151 K N 0.645 121.236 120.400 0.319 0.000 2.399 151 K HA 0.223 4.542 4.320 -0.001 0.000 0.196 151 K C -0.191 176.556 176.600 0.244 0.000 1.117 151 K CA 0.362 56.838 56.287 0.315 0.000 0.965 151 K CB 0.564 33.160 32.500 0.160 0.000 0.983 151 K HN 0.379 nan 8.250 nan 0.000 0.531 152 S N 1.080 116.851 115.700 0.119 0.000 2.547 152 S HA 0.525 4.994 4.470 -0.001 0.000 0.281 152 S C -0.904 173.680 174.600 -0.027 0.000 1.118 152 S CA -0.851 57.338 58.200 -0.019 0.000 0.947 152 S CB 1.890 65.104 63.200 0.023 0.000 1.053 152 S HN 0.051 nan 8.310 nan 0.000 0.482 153 L N 1.746 122.936 121.223 -0.055 0.000 2.362 153 L HA 0.618 4.957 4.340 -0.001 0.000 0.271 153 L C -0.103 176.869 176.870 0.171 0.000 1.002 153 L CA -0.781 54.116 54.840 0.095 0.000 0.818 153 L CB 2.030 44.204 42.059 0.192 0.000 1.298 153 L HN 0.482 nan 8.230 nan 0.000 0.420 154 T N 0.716 115.407 114.554 0.228 0.000 2.882 154 T HA 0.500 4.849 4.350 -0.001 0.000 0.287 154 T C 0.129 175.015 174.700 0.310 0.000 0.992 154 T CA -0.409 61.835 62.100 0.240 0.000 1.076 154 T CB 1.472 70.438 68.868 0.163 0.000 0.961 154 T HN 0.777 nan 8.240 nan 0.000 0.490 155 T N 0.593 115.271 114.554 0.207 0.000 2.907 155 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 155 T C -1.132 173.653 174.700 0.142 0.000 1.043 155 T CA -1.048 61.093 62.100 0.068 0.000 1.003 155 T CB 1.429 70.201 68.868 -0.160 0.000 1.084 155 T HN 0.432 nan 8.240 nan 0.000 0.483 156 K N 1.785 122.272 120.400 0.145 0.000 2.426 156 K HA 0.660 4.979 4.320 -0.001 0.000 0.254 156 K C -0.894 175.797 176.600 0.151 0.000 0.936 156 K CA -0.937 55.451 56.287 0.168 0.000 0.801 156 K CB 2.299 34.931 32.500 0.220 0.000 1.139 156 K HN 0.726 nan 8.250 nan 0.000 0.424 157 V N -1.032 118.990 119.914 0.180 0.000 2.962 157 V HA 0.490 4.610 4.120 -0.001 0.000 0.313 157 V C -0.987 175.239 176.094 0.220 0.000 1.099 157 V CA -0.843 61.596 62.300 0.232 0.000 0.971 157 V CB 1.943 33.904 31.823 0.230 0.000 1.028 157 V HN 0.934 nan 8.190 nan 0.000 0.430 158 H N 4.119 123.250 119.070 0.102 0.000 2.708 158 H HA 0.658 5.214 4.556 -0.001 0.000 0.320 158 H C -1.611 173.759 175.328 0.070 0.000 0.991 158 H CA -1.018 55.051 56.048 0.034 0.000 1.243 158 H CB 1.467 31.244 29.762 0.026 0.000 1.446 158 H HN 0.623 nan 8.280 nan 0.000 0.502 159 I N 6.424 127.077 120.570 0.139 0.000 2.378 159 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 159 I C -0.364 175.804 176.117 0.084 0.000 0.992 159 I CA -0.850 60.490 61.300 0.066 0.000 1.154 159 I CB 1.482 39.581 38.000 0.166 0.000 1.315 159 I HN 0.342 nan 8.210 nan 0.000 0.448 160 V N 6.951 126.841 119.914 -0.040 0.000 2.482 160 V HA 0.406 4.525 4.120 -0.001 0.000 0.295 160 V C -0.184 175.814 176.094 -0.160 0.000 1.026 160 V CA -0.609 61.662 62.300 -0.049 0.000 0.856 160 V CB 2.380 34.127 31.823 -0.127 0.000 1.001 160 V HN 0.431 nan 8.190 nan 0.000 0.424 161 V N 7.184 126.955 119.914 -0.239 0.000 2.276 161 V HA 0.260 4.380 4.120 -0.001 0.000 0.268 161 V C -1.773 174.185 176.094 -0.227 0.000 1.032 161 V CA -1.337 60.623 62.300 -0.567 0.000 0.810 161 V CB 1.323 32.519 31.823 -1.045 0.000 1.060 161 V HN 0.637 nan 8.190 nan 0.000 0.446 162 P HA -0.206 nan 4.420 nan 0.000 0.216 162 P C 1.763 179.047 177.300 -0.028 0.000 1.150 162 P CA 1.141 64.221 63.100 -0.034 0.000 0.837 162 P CB 0.193 31.897 31.700 0.007 0.000 0.786 163 Q N 0.402 120.181 119.800 -0.034 0.000 2.437 163 Q HA -0.097 4.242 4.340 -0.001 0.000 0.210 163 Q C 1.435 177.424 176.000 -0.019 0.000 0.972 163 Q CA 1.267 57.063 55.803 -0.012 0.000 0.903 163 Q CB -0.865 27.882 28.738 0.014 0.000 0.967 163 Q HN 0.427 nan 8.270 nan 0.000 0.486 164 I N -3.543 117.004 120.570 -0.038 0.000 3.947 164 I HA 0.378 4.547 4.170 -0.001 0.000 0.327 164 I C -0.173 175.968 176.117 0.041 0.000 1.519 164 I CA -0.659 60.640 61.300 -0.001 0.000 1.122 164 I CB 0.060 38.049 38.000 -0.017 0.000 1.146 164 I HN -0.168 nan 8.210 nan 0.000 0.442 165 N N 2.326 121.036 118.700 0.018 0.000 2.727 165 N HA -0.315 4.424 4.740 -0.001 0.000 0.249 165 N C -0.902 174.621 175.510 0.022 0.000 1.048 165 N CA 0.779 53.834 53.050 0.008 0.000 0.714 165 N CB -1.496 36.992 38.487 0.001 0.000 0.959 165 N HN 0.819 nan 8.380 nan 0.000 0.544 166 Y N 0.859 121.085 120.300 -0.122 0.000 2.331 166 Y HA 0.535 5.085 4.550 -0.000 0.000 0.338 166 Y C -0.214 175.557 175.900 -0.216 0.000 0.976 166 Y CA -1.003 57.018 58.100 -0.131 0.000 1.137 166 Y CB 0.912 39.322 38.460 -0.084 0.000 1.172 166 Y HN 0.206 nan 8.280 nan 0.000 0.478 167 N N 5.444 123.864 118.700 -0.467 0.000 2.664 167 N HA 0.190 4.929 4.740 -0.001 0.000 0.268 167 N C -2.141 172.981 175.510 -0.646 0.000 1.222 167 N CA -0.347 52.509 53.050 -0.324 0.000 0.805 167 N CB 0.343 38.718 38.487 -0.187 0.000 1.399 167 N HN 0.775 nan 8.380 nan 0.000 0.547 168 H N 1.445 120.365 119.070 -0.250 0.000 2.851 168 H HA 0.495 5.050 4.556 -0.001 0.000 0.372 168 H C -0.278 174.735 175.328 -0.524 0.000 1.158 168 H CA -0.372 55.350 56.048 -0.543 0.000 1.159 168 H CB 2.118 31.320 29.762 -0.932 0.000 1.757 168 H HN 0.315 nan 8.280 nan 0.000 0.546 169 R N 1.733 121.924 120.500 -0.515 0.000 2.637 169 R HA 0.517 4.857 4.340 -0.001 0.000 0.291 169 R C -1.139 174.844 176.300 -0.528 0.000 0.963 169 R CA -0.692 55.162 56.100 -0.410 0.000 0.901 169 R CB 1.582 31.725 30.300 -0.262 0.000 1.160 169 R HN 0.419 nan 8.270 nan 0.000 0.457 170 Y N -0.763 119.562 120.300 0.042 0.000 2.615 170 Y HA 0.408 4.958 4.550 -0.001 0.000 0.341 170 Y C -0.027 175.899 175.900 0.043 0.000 1.089 170 Y CA -0.885 57.233 58.100 0.030 0.000 1.049 170 Y CB 2.512 40.989 38.460 0.029 0.000 1.296 170 Y HN 0.390 nan 8.280 nan 0.000 0.470 171 T N 1.403 116.096 114.554 0.232 0.000 2.841 171 T HA 0.688 5.037 4.350 -0.001 0.000 0.283 171 T C -0.430 174.368 174.700 0.164 0.000 1.000 171 T CA -0.761 61.434 62.100 0.160 0.000 0.977 171 T CB 1.418 70.346 68.868 0.100 0.000 0.979 171 T HN 0.772 nan 8.240 nan 0.000 0.446 172 T N -0.442 114.211 114.554 0.164 0.000 2.778 172 T HA 0.715 5.064 4.350 -0.001 0.000 0.293 172 T C -1.279 173.559 174.700 0.230 0.000 1.144 172 T CA -1.091 61.109 62.100 0.167 0.000 1.010 172 T CB 1.345 70.277 68.868 0.107 0.000 1.325 172 T HN 0.852 nan 8.240 nan 0.000 0.515 173 H N -0.655 118.460 119.070 0.074 0.000 2.589 173 H HA 0.732 5.287 4.556 -0.001 0.000 0.351 173 H C -1.148 174.213 175.328 0.056 0.000 1.074 173 H CA -1.192 54.892 56.048 0.060 0.000 1.203 173 H CB 1.246 31.026 29.762 0.029 0.000 1.558 173 H HN 0.703 nan 8.280 nan 0.000 0.522 174 L N 3.185 124.444 121.223 0.059 0.000 2.257 174 L HA 0.323 4.662 4.340 -0.001 0.000 0.290 174 L C -0.697 176.028 176.870 -0.242 0.000 1.044 174 L CA -0.618 54.192 54.840 -0.049 0.000 0.810 174 L CB 0.675 42.721 42.059 -0.021 0.000 1.193 174 L HN 0.714 nan 8.230 nan 0.000 0.425 175 E N 5.471 125.584 120.200 -0.145 0.000 2.109 175 E HA 0.237 4.587 4.350 -0.001 0.000 0.278 175 E C -0.932 175.610 176.600 -0.098 0.000 0.954 175 E CA -0.429 55.900 56.400 -0.118 0.000 0.779 175 E CB 1.181 30.893 29.700 0.020 0.000 1.093 175 E HN 0.318 nan 8.360 nan 0.000 0.401 176 F N 1.694 121.684 119.950 0.066 0.000 2.471 176 F HA 0.023 4.548 4.527 -0.002 0.000 0.353 176 F C 1.988 177.834 175.800 0.076 0.000 1.113 176 F CA -0.429 57.604 58.000 0.055 0.000 1.262 176 F CB 0.585 39.566 39.000 -0.031 0.000 1.146 176 F HN 0.480 nan 8.300 nan 0.000 0.578 177 E N 1.413 121.786 120.200 0.288 0.000 2.204 177 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 177 E C -0.409 176.276 176.600 0.141 0.000 0.989 177 E CA 1.051 57.554 56.400 0.170 0.000 0.824 177 E CB -0.052 29.729 29.700 0.135 0.000 0.756 177 E HN 0.665 nan 8.360 nan 0.000 0.477 178 K N -0.194 120.298 120.400 0.153 0.000 2.482 178 K HA 0.691 5.010 4.320 -0.001 0.000 0.257 178 K C -0.862 175.797 176.600 0.098 0.000 0.969 178 K CA -0.843 55.505 56.287 0.102 0.000 0.842 178 K CB 1.622 34.159 32.500 0.062 0.000 1.359 178 K HN 0.020 nan 8.250 nan 0.000 0.441 179 A N 2.273 125.135 122.820 0.070 0.000 2.587 179 A HA 0.081 4.400 4.320 -0.001 0.000 0.233 179 A C 0.491 178.030 177.584 -0.075 0.000 1.049 179 A CA -0.249 51.810 52.037 0.036 0.000 0.754 179 A CB -0.399 18.617 19.000 0.027 0.000 0.977 179 A HN 0.618 nan 8.150 nan 0.000 0.509 180 I N 4.423 124.881 120.570 -0.188 0.000 2.845 180 I HA 0.006 4.175 4.170 -0.001 0.000 0.290 180 I C -1.542 174.444 176.117 -0.218 0.000 1.202 180 I CA -0.829 60.288 61.300 -0.305 0.000 1.406 180 I CB -0.498 37.241 38.000 -0.434 0.000 1.383 180 I HN 0.490 nan 8.210 nan 0.000 0.549 181 P HA 0.146 nan 4.420 nan 0.000 0.276 181 P C -0.317 176.916 177.300 -0.111 0.000 1.252 181 P CA -0.337 62.706 63.100 -0.094 0.000 0.802 181 P CB 0.567 32.251 31.700 -0.027 0.000 1.035 182 T N -0.399 114.111 114.554 -0.073 0.000 2.918 182 T HA 0.457 4.806 4.350 -0.001 0.000 0.302 182 T C 0.235 175.025 174.700 0.149 0.000 1.045 182 T CA -0.526 61.596 62.100 0.036 0.000 1.114 182 T CB 0.015 68.894 68.868 0.018 0.000 0.965 182 T HN 0.224 nan 8.240 nan 0.000 0.540 183 L N 1.673 123.053 121.223 0.261 0.000 2.365 183 L HA 0.675 5.015 4.340 -0.001 0.000 0.273 183 L C 0.734 177.636 176.870 0.053 0.000 1.000 183 L CA -1.455 53.453 54.840 0.113 0.000 0.819 183 L CB 1.714 43.813 42.059 0.066 0.000 1.284 183 L HN 0.953 nan 8.230 nan 0.000 0.418 184 A N 0.000 122.836 122.820 0.026 0.000 2.254 184 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 184 A CA 0.000 52.042 52.037 0.009 0.000 0.836 184 A CB 0.000 19.005 19.000 0.008 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486