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 3h0g_1_T DATA FIRST_RESID 2 DATA SEQUENCE SESVLLDEIF TVTSVDKQKY QRVSRITAVS GQNDMNLTLD INSQIYPLEK DATA SEQUENCE DATFSLQITS NLNSPDLKEA ADYIMYGKVY RVEEAKDEKV SVYVSFGGLL DATA SEQUENCE MAIEGSHRKL YRLSLDHVYL LLRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 E N 1.754 121.931 120.200 -0.039 0.000 2.168 3 E HA 0.188 4.538 4.350 0.000 0.000 0.254 3 E C -0.472 176.087 176.600 -0.069 0.000 1.228 3 E CA 0.093 56.464 56.400 -0.048 0.000 0.956 3 E CB 0.053 29.723 29.700 -0.049 0.000 1.031 3 E HN 0.502 nan 8.360 nan 0.000 0.441 4 S N 4.296 119.963 115.700 -0.056 0.000 2.449 4 S HA 0.122 4.592 4.470 0.000 0.000 0.237 4 S C -0.226 174.341 174.600 -0.055 0.000 1.214 4 S CA -0.624 57.532 58.200 -0.073 0.000 1.226 4 S CB 0.372 63.557 63.200 -0.024 0.000 0.904 4 S HN 0.366 nan 8.310 nan 0.000 0.490 5 V N 2.152 122.027 119.914 -0.066 0.000 2.953 5 V HA -0.048 4.072 4.120 0.000 0.000 0.304 5 V C 1.040 177.122 176.094 -0.021 0.000 1.138 5 V CA 0.948 63.230 62.300 -0.029 0.000 1.266 5 V CB 0.165 31.965 31.823 -0.040 0.000 0.923 5 V HN 0.617 nan 8.190 nan 0.000 0.505 6 L N 3.893 125.149 121.223 0.055 0.000 3.174 6 L HA 0.462 4.802 4.340 0.000 0.000 0.283 6 L C -0.089 176.859 176.870 0.130 0.000 1.187 6 L CA 0.268 55.177 54.840 0.114 0.000 1.018 6 L CB 0.268 42.405 42.059 0.131 0.000 1.433 6 L HN 0.400 nan 8.230 nan 0.000 0.593 7 L N 0.315 121.601 121.223 0.106 0.000 2.505 7 L HA 0.417 4.757 4.340 0.000 0.000 0.266 7 L C -1.424 175.488 176.870 0.071 0.000 0.954 7 L CA -0.139 54.767 54.840 0.110 0.000 0.852 7 L CB 2.688 44.837 42.059 0.150 0.000 1.282 7 L HN -0.169 nan 8.230 nan 0.000 0.403 8 D N 2.254 122.676 120.400 0.038 0.000 3.078 8 D HA 0.203 4.843 4.640 0.000 0.000 0.363 8 D C -0.693 175.570 176.300 -0.062 0.000 1.391 8 D CA -0.008 53.994 54.000 0.002 0.000 0.754 8 D CB 0.695 41.499 40.800 0.007 0.000 1.238 8 D HN 0.432 nan 8.370 nan 0.000 0.500 9 E N 0.500 120.612 120.200 -0.146 0.000 2.238 9 E HA 0.410 4.760 4.350 0.000 0.000 0.267 9 E C 0.235 176.478 176.600 -0.595 0.000 0.887 9 E CA -1.097 55.097 56.400 -0.343 0.000 0.769 9 E CB 2.619 32.087 29.700 -0.387 0.000 1.187 9 E HN 0.295 nan 8.360 nan 0.000 0.416 10 I N -0.686 119.590 120.570 -0.490 0.000 2.474 10 I HA 0.442 4.612 4.170 0.000 0.000 0.287 10 I C -0.704 175.073 176.117 -0.567 0.000 1.048 10 I CA -0.155 60.911 61.300 -0.390 0.000 1.383 10 I CB 0.208 38.087 38.000 -0.202 0.000 1.412 10 I HN 0.346 nan 8.210 nan 0.000 0.531 11 F N 2.640 122.596 119.950 0.009 0.000 2.679 11 F HA 0.743 5.270 4.527 0.000 0.000 0.341 11 F C 0.437 176.230 175.800 -0.013 0.000 1.095 11 F CA -0.801 57.198 58.000 -0.001 0.000 1.004 11 F CB 2.225 41.229 39.000 0.007 0.000 1.388 11 F HN 0.569 nan 8.300 nan 0.000 0.505 12 T N 0.082 114.770 114.554 0.223 0.000 2.868 12 T HA 0.576 4.926 4.350 0.000 0.000 0.306 12 T C -1.909 172.826 174.700 0.058 0.000 1.224 12 T CA -0.545 61.612 62.100 0.095 0.000 1.012 12 T CB 1.473 70.368 68.868 0.046 0.000 1.221 12 T HN 0.316 nan 8.240 nan 0.000 0.499 13 V N 3.238 123.167 119.914 0.025 0.000 2.439 13 V HA 0.510 4.630 4.120 0.000 0.000 0.282 13 V C 1.343 177.433 176.094 -0.005 0.000 1.039 13 V CA 0.011 62.311 62.300 -0.001 0.000 0.913 13 V CB 1.234 33.048 31.823 -0.015 0.000 0.983 13 V HN 1.115 nan 8.190 nan 0.000 0.460 14 T N 1.288 115.835 114.554 -0.012 0.000 2.959 14 T HA 0.210 4.560 4.350 0.000 0.000 0.254 14 T C 0.435 175.126 174.700 -0.015 0.000 1.003 14 T CA 0.625 62.718 62.100 -0.011 0.000 0.950 14 T CB 0.130 68.993 68.868 -0.008 0.000 1.090 14 T HN 0.846 nan 8.240 nan 0.000 0.503 15 S N -0.028 115.659 115.700 -0.022 0.000 2.537 15 S HA 0.718 5.188 4.470 0.000 0.000 0.271 15 S C -1.597 172.985 174.600 -0.030 0.000 1.148 15 S CA -0.733 57.453 58.200 -0.022 0.000 0.868 15 S CB 2.020 65.208 63.200 -0.020 0.000 1.115 15 S HN 0.142 nan 8.310 nan 0.000 0.461 16 V N 1.734 121.632 119.914 -0.027 0.000 2.655 16 V HA 0.569 4.689 4.120 0.000 0.000 0.301 16 V C -1.796 174.282 176.094 -0.027 0.000 1.082 16 V CA -0.627 61.653 62.300 -0.033 0.000 0.899 16 V CB 1.895 33.697 31.823 -0.035 0.000 1.014 16 V HN 0.998 nan 8.190 nan 0.000 0.429 17 D N 5.004 125.383 120.400 -0.035 0.000 2.757 17 D HA 0.488 5.128 4.640 0.000 0.000 0.249 17 D C -0.220 176.052 176.300 -0.047 0.000 1.168 17 D CA -0.541 53.443 54.000 -0.027 0.000 0.870 17 D CB 1.949 42.734 40.800 -0.026 0.000 1.411 17 D HN 0.390 nan 8.370 nan 0.000 0.525 18 K N 1.431 121.823 120.400 -0.014 0.000 3.162 18 K HA -0.205 4.115 4.320 0.000 0.000 0.268 18 K C -0.707 175.921 176.600 0.046 0.000 1.062 18 K CA 0.522 56.825 56.287 0.026 0.000 0.769 18 K CB -1.554 30.953 32.500 0.011 0.000 1.274 18 K HN 0.669 nan 8.250 nan 0.000 0.478 19 Q N 0.635 120.486 119.800 0.086 0.000 2.771 19 Q HA 0.228 4.568 4.340 0.000 0.000 0.247 19 Q C -0.197 175.946 176.000 0.239 0.000 0.986 19 Q CA -0.502 55.374 55.803 0.121 0.000 0.713 19 Q CB 1.008 29.800 28.738 0.090 0.000 1.241 19 Q HN 0.150 nan 8.270 nan 0.000 0.488 20 K N 0.038 120.528 120.400 0.151 0.000 3.104 20 K HA -0.246 4.074 4.320 0.000 0.000 0.285 20 K C -0.939 175.717 176.600 0.093 0.000 1.136 20 K CA 1.128 57.476 56.287 0.101 0.000 0.842 20 K CB -1.102 31.430 32.500 0.054 0.000 1.217 20 K HN 0.406 nan 8.250 nan 0.000 0.467 21 Y N 0.776 121.084 120.300 0.012 0.000 2.360 21 Y HA 0.168 4.718 4.550 0.000 0.000 0.337 21 Y C 1.737 177.647 175.900 0.017 0.000 1.039 21 Y CA -0.741 57.368 58.100 0.016 0.000 1.109 21 Y CB 1.418 39.890 38.460 0.020 0.000 1.201 21 Y HN -0.041 nan 8.280 nan 0.000 0.458 22 Q N 1.532 121.412 119.800 0.133 0.000 1.946 22 Q HA -0.027 4.313 4.340 0.000 0.000 0.199 22 Q C 0.336 176.402 176.000 0.111 0.000 0.979 22 Q CA 1.092 56.950 55.803 0.092 0.000 0.834 22 Q CB 0.109 28.878 28.738 0.052 0.000 0.899 22 Q HN 0.569 nan 8.270 nan 0.000 0.431 23 R N -0.527 120.047 120.500 0.124 0.000 2.531 23 R HA 0.392 4.732 4.340 0.000 0.000 0.260 23 R C -0.498 175.889 176.300 0.145 0.000 1.144 23 R CA -0.467 55.704 56.100 0.119 0.000 1.171 23 R CB 0.392 30.756 30.300 0.107 0.000 1.199 23 R HN -0.020 nan 8.270 nan 0.000 0.594 24 V N -0.168 119.812 119.914 0.109 0.000 3.627 24 V HA -0.157 3.963 4.120 0.000 0.000 0.518 24 V C -1.250 174.841 176.094 -0.004 0.000 0.682 24 V CA 1.166 63.503 62.300 0.063 0.000 2.073 24 V CB -0.631 31.229 31.823 0.062 0.000 2.489 24 V HN 1.007 nan 8.190 nan 0.000 0.513 25 S N 4.029 119.702 115.700 -0.046 0.000 2.582 25 S HA 0.551 5.021 4.470 0.000 0.000 0.287 25 S C -0.897 173.653 174.600 -0.083 0.000 1.146 25 S CA -0.794 57.361 58.200 -0.076 0.000 0.941 25 S CB 1.703 64.879 63.200 -0.040 0.000 1.115 25 S HN 1.118 nan 8.310 nan 0.000 0.458 26 R N 3.393 123.831 120.500 -0.102 0.000 2.340 26 R HA 0.597 4.937 4.340 0.000 0.000 0.300 26 R C -0.038 176.220 176.300 -0.070 0.000 1.069 26 R CA -0.483 55.568 56.100 -0.082 0.000 0.984 26 R CB 0.199 30.447 30.300 -0.086 0.000 1.003 26 R HN 0.835 nan 8.270 nan 0.000 0.459 27 I N 0.069 120.596 120.570 -0.070 0.000 3.133 27 I HA 0.631 4.801 4.170 0.000 0.000 0.311 27 I C -0.571 175.502 176.117 -0.073 0.000 1.072 27 I CA -1.046 60.213 61.300 -0.069 0.000 1.015 27 I CB 2.290 40.243 38.000 -0.078 0.000 1.233 27 I HN 0.646 nan 8.210 nan 0.000 0.473 28 T N -0.926 113.587 114.554 -0.067 0.000 2.893 28 T HA 0.778 5.129 4.350 0.000 0.000 0.293 28 T C -0.108 174.547 174.700 -0.074 0.000 1.027 28 T CA -0.140 61.914 62.100 -0.076 0.000 0.988 28 T CB 2.108 70.944 68.868 -0.054 0.000 1.043 28 T HN 0.913 nan 8.240 nan 0.000 0.461 29 A N 2.646 125.397 122.820 -0.115 0.000 2.453 29 A HA 0.770 5.090 4.320 0.000 0.000 0.225 29 A C 0.495 178.088 177.584 0.014 0.000 2.127 29 A CA 0.402 52.388 52.037 -0.085 0.000 0.864 29 A CB -0.660 18.110 19.000 -0.384 0.000 1.440 29 A HN 1.826 nan 8.150 nan 0.000 0.566 30 V N -0.047 119.873 119.914 0.011 0.000 3.548 30 V HA -0.028 4.092 4.120 0.000 0.000 0.496 30 V C -0.073 176.118 176.094 0.160 0.000 0.682 30 V CA 0.629 62.970 62.300 0.068 0.000 2.033 30 V CB -2.139 29.702 31.823 0.030 0.000 2.463 30 V HN 1.099 nan 8.190 nan 0.000 0.506 31 S N 2.650 118.477 115.700 0.211 0.000 2.819 31 S HA 0.945 5.415 4.470 0.000 0.000 0.299 31 S C 0.637 175.288 174.600 0.085 0.000 1.192 31 S CA 0.539 58.833 58.200 0.157 0.000 0.847 31 S CB 1.903 65.213 63.200 0.183 0.000 1.224 31 S HN 2.805 nan 8.310 nan 0.000 0.537 32 G N 1.771 110.587 108.800 0.025 0.000 2.594 32 G HA2 -0.223 3.737 3.960 0.000 0.000 0.297 32 G HA3 -0.223 3.737 3.960 0.000 0.000 0.297 32 G C -0.483 174.428 174.900 0.017 0.000 1.273 32 G CA 0.477 45.584 45.100 0.010 0.000 0.974 32 G HN 0.733 nan 8.290 nan 0.000 0.552 33 Q N 2.129 121.939 119.800 0.016 0.000 2.945 33 Q HA 0.152 4.493 4.340 0.000 0.000 0.323 33 Q C 1.285 177.294 176.000 0.016 0.000 1.188 33 Q CA 0.593 56.404 55.803 0.012 0.000 0.929 33 Q CB -0.566 28.177 28.738 0.008 0.000 1.531 33 Q HN 0.628 nan 8.270 nan 0.000 0.444 34 N N -0.109 118.603 118.700 0.021 0.000 2.886 34 N HA -0.221 4.519 4.740 0.000 0.000 0.223 34 N C -0.105 175.417 175.510 0.020 0.000 0.828 34 N CA 1.785 54.846 53.050 0.019 0.000 1.180 34 N CB -0.859 37.634 38.487 0.010 0.000 0.972 34 N HN 0.339 nan 8.380 nan 0.000 0.616 35 D N 0.183 120.595 120.400 0.020 0.000 2.638 35 D HA 0.308 4.948 4.640 0.000 0.000 0.245 35 D C 0.840 177.158 176.300 0.031 0.000 1.176 35 D CA -0.042 53.968 54.000 0.016 0.000 0.996 35 D CB -0.018 40.786 40.800 0.007 0.000 1.012 35 D HN 0.194 nan 8.370 nan 0.000 0.515 36 M N 0.390 120.019 119.600 0.049 0.000 2.412 36 M HA 0.084 4.564 4.480 0.000 0.000 0.183 36 M C -0.230 176.089 176.300 0.032 0.000 1.990 36 M CA -0.062 55.293 55.300 0.092 0.000 1.138 36 M CB -0.978 31.749 32.600 0.211 0.000 1.421 36 M HN 0.253 nan 8.290 nan 0.000 0.609 37 N N 2.499 121.208 118.700 0.016 0.000 4.114 37 N HA -0.177 4.563 4.740 0.000 0.000 0.322 37 N C -1.199 174.182 175.510 -0.215 0.000 1.975 37 N CA 0.515 53.513 53.050 -0.086 0.000 3.159 37 N CB -0.368 38.086 38.487 -0.056 0.000 0.253 37 N HN 0.533 nan 8.380 nan 0.000 0.903 38 L N 0.247 121.281 121.223 -0.314 0.000 2.518 38 L HA 0.838 5.178 4.340 0.000 0.000 0.257 38 L C -1.186 175.529 176.870 -0.257 0.000 0.980 38 L CA 0.116 54.724 54.840 -0.387 0.000 0.837 38 L CB 1.911 43.484 42.059 -0.811 0.000 1.410 38 L HN 1.215 nan 8.230 nan 0.000 0.410 39 T N 4.452 118.897 114.554 -0.182 0.000 3.295 39 T HA 0.612 4.962 4.350 0.000 0.000 0.331 39 T C -1.550 173.116 174.700 -0.057 0.000 1.142 39 T CA -0.426 61.609 62.100 -0.108 0.000 1.078 39 T CB 0.782 69.607 68.868 -0.072 0.000 1.150 39 T HN 0.894 nan 8.240 nan 0.000 0.465 40 L N 1.755 122.950 121.223 -0.046 0.000 2.466 40 L HA 0.852 5.192 4.340 0.000 0.000 0.258 40 L C -1.384 175.479 176.870 -0.013 0.000 0.973 40 L CA -1.021 53.821 54.840 0.004 0.000 0.826 40 L CB 2.154 44.238 42.059 0.042 0.000 1.372 40 L HN 0.344 nan 8.230 nan 0.000 0.409 41 D N 3.912 124.326 120.400 0.024 0.000 2.304 41 D HA 0.660 5.300 4.640 0.000 0.000 0.250 41 D C -0.266 176.048 176.300 0.023 0.000 1.107 41 D CA 0.567 54.569 54.000 0.003 0.000 0.885 41 D CB 1.787 42.601 40.800 0.023 0.000 1.192 41 D HN 0.743 nan 8.370 nan 0.000 0.436 42 I N -1.585 118.985 120.570 0.001 0.000 2.685 42 I HA 0.267 4.437 4.170 0.000 0.000 0.289 42 I C -0.473 175.702 176.117 0.098 0.000 1.292 42 I CA -1.126 60.194 61.300 0.034 0.000 1.050 42 I CB 1.796 39.662 38.000 -0.222 0.000 1.301 42 I HN -0.058 nan 8.210 nan 0.000 0.425 43 N N 4.126 122.961 118.700 0.226 0.000 2.090 43 N HA -0.117 4.623 4.740 0.000 0.000 0.287 43 N C 0.947 176.557 175.510 0.166 0.000 1.383 43 N CA 1.149 54.320 53.050 0.201 0.000 0.899 43 N CB 0.599 39.224 38.487 0.230 0.000 1.251 43 N HN 0.823 nan 8.380 nan 0.000 0.492 44 S N 1.915 117.674 115.700 0.098 0.000 2.671 44 S HA -0.010 4.460 4.470 0.000 0.000 0.220 44 S C 1.285 175.928 174.600 0.072 0.000 0.951 44 S CA -0.083 58.155 58.200 0.063 0.000 0.932 44 S CB 0.363 63.580 63.200 0.029 0.000 0.777 44 S HN 0.720 nan 8.310 nan 0.000 0.508 45 Q N 1.247 121.104 119.800 0.095 0.000 2.165 45 Q HA 0.127 4.467 4.340 0.000 0.000 0.197 45 Q C 1.956 178.013 176.000 0.094 0.000 0.952 45 Q CA 1.343 57.195 55.803 0.081 0.000 0.848 45 Q CB -0.098 28.685 28.738 0.076 0.000 0.931 45 Q HN 0.851 nan 8.270 nan 0.000 0.470 46 I N -3.385 117.265 120.570 0.134 0.000 2.927 46 I HA 0.118 4.288 4.170 0.000 0.000 0.268 46 I C 0.401 176.671 176.117 0.255 0.000 1.153 46 I CA 0.227 61.620 61.300 0.154 0.000 1.459 46 I CB 0.303 38.382 38.000 0.131 0.000 1.149 46 I HN -0.002 nan 8.210 nan 0.000 0.443 47 Y N 3.644 124.007 120.300 0.105 0.000 2.473 47 Y HA 0.573 5.123 4.550 0.000 0.000 0.345 47 Y C -2.724 173.202 175.900 0.044 0.000 0.932 47 Y CA -3.823 54.337 58.100 0.100 0.000 1.124 47 Y CB -0.138 38.453 38.460 0.219 0.000 1.162 47 Y HN 0.007 nan 8.280 nan 0.000 0.629 48 P HA 0.163 nan 4.420 nan 0.000 0.269 48 P C -0.881 176.254 177.300 -0.276 0.000 1.217 48 P CA 0.375 63.401 63.100 -0.124 0.000 0.783 48 P CB 0.945 32.613 31.700 -0.053 0.000 0.898 49 L N 1.392 122.487 121.223 -0.213 0.000 2.408 49 L HA 0.410 4.750 4.340 0.000 0.000 0.268 49 L C 0.448 177.255 176.870 -0.106 0.000 0.986 49 L CA -0.627 54.089 54.840 -0.205 0.000 0.820 49 L CB 2.202 44.123 42.059 -0.230 0.000 1.303 49 L HN 0.391 nan 8.230 nan 0.000 0.411 50 E N 1.611 121.766 120.200 -0.074 0.000 2.405 50 E HA 0.428 4.778 4.350 0.000 0.000 0.249 50 E C -0.783 175.800 176.600 -0.029 0.000 1.028 50 E CA -1.042 55.333 56.400 -0.042 0.000 0.897 50 E CB 1.506 31.190 29.700 -0.027 0.000 1.262 50 E HN 0.374 nan 8.360 nan 0.000 0.442 51 K N 0.986 121.375 120.400 -0.018 0.000 2.344 51 K HA -0.042 4.279 4.320 0.000 0.000 0.260 51 K C -0.657 175.939 176.600 -0.005 0.000 0.988 51 K CA 0.312 56.592 56.287 -0.012 0.000 0.909 51 K CB 0.044 32.538 32.500 -0.009 0.000 0.968 51 K HN 0.424 nan 8.250 nan 0.000 0.505 52 D N -0.053 120.344 120.400 -0.004 0.000 2.692 52 D HA -0.221 4.419 4.640 0.000 0.000 0.233 52 D C 0.443 176.745 176.300 0.004 0.000 1.172 52 D CA 1.132 55.128 54.000 -0.006 0.000 0.636 52 D CB -1.121 39.672 40.800 -0.011 0.000 1.028 52 D HN 0.638 nan 8.370 nan 0.000 0.419 53 A N -0.901 121.930 122.820 0.019 0.000 2.067 53 A HA 0.136 4.457 4.320 0.000 0.000 0.217 53 A C 1.555 179.201 177.584 0.103 0.000 1.156 53 A CA 1.767 53.839 52.037 0.059 0.000 0.683 53 A CB 0.111 19.129 19.000 0.030 0.000 0.808 53 A HN 0.548 nan 8.150 nan 0.000 0.455 54 T N -2.114 112.453 114.554 0.021 0.000 0.595 54 T HA -0.252 4.098 4.350 0.000 0.000 0.770 54 T C 0.011 174.752 174.700 0.069 0.000 0.990 54 T CA 1.372 63.432 62.100 -0.066 0.000 4.051 54 T CB -1.451 67.231 68.868 -0.311 0.000 2.290 54 T HN 1.546 nan 8.240 nan 0.000 0.399 55 F N -0.127 119.837 119.950 0.023 0.000 2.090 55 F HA -0.069 4.458 4.527 0.000 0.000 0.451 55 F C 1.158 176.984 175.800 0.042 0.000 1.213 55 F CA 0.711 58.729 58.000 0.030 0.000 1.457 55 F CB -1.791 37.237 39.000 0.047 0.000 2.319 55 F HN 0.981 nan 8.300 nan 0.000 0.728 56 S N 2.617 118.436 115.700 0.200 0.000 2.633 56 S HA 0.807 5.277 4.470 0.000 0.000 0.257 56 S C -0.247 174.447 174.600 0.156 0.000 1.265 56 S CA -0.085 58.173 58.200 0.096 0.000 0.980 56 S CB 1.793 65.002 63.200 0.015 0.000 1.017 56 S HN 1.331 nan 8.310 nan 0.000 0.577 57 L N -2.978 118.329 121.223 0.140 0.000 2.397 57 L HA 0.804 5.144 4.340 0.000 0.000 0.251 57 L C -0.805 176.147 176.870 0.137 0.000 1.064 57 L CA -0.823 54.118 54.840 0.168 0.000 0.859 57 L CB 0.920 43.120 42.059 0.235 0.000 1.468 57 L HN 0.831 nan 8.230 nan 0.000 0.411 58 Q N -0.410 119.474 119.800 0.140 0.000 2.693 58 Q HA 0.734 5.074 4.340 0.000 0.000 0.306 58 Q C -0.428 175.661 176.000 0.149 0.000 0.969 58 Q CA -0.359 55.517 55.803 0.121 0.000 0.757 58 Q CB 2.915 31.705 28.738 0.087 0.000 1.494 58 Q HN 0.848 nan 8.270 nan 0.000 0.459 59 I N -4.735 115.921 120.570 0.142 0.000 2.926 59 I HA 0.375 4.546 4.170 0.000 0.000 0.288 59 I C 0.740 176.957 176.117 0.167 0.000 0.901 59 I CA -0.064 61.345 61.300 0.181 0.000 2.327 59 I CB 0.424 38.536 38.000 0.187 0.000 1.697 59 I HN 0.737 nan 8.210 nan 0.000 0.450 60 T N 1.269 115.903 114.554 0.133 0.000 2.713 60 T HA -0.246 4.104 4.350 0.000 0.000 0.765 60 T C 0.457 175.249 174.700 0.153 0.000 1.011 60 T CA 2.456 64.617 62.100 0.102 0.000 4.029 60 T CB -1.382 67.518 68.868 0.053 0.000 2.320 60 T HN 1.451 nan 8.240 nan 0.000 0.392 61 S N 0.218 115.986 115.700 0.114 0.000 2.752 61 S HA 0.292 4.763 4.470 0.000 0.000 0.242 61 S C -0.442 174.157 174.600 -0.002 0.000 0.914 61 S CA 0.231 58.534 58.200 0.172 0.000 1.427 61 S CB -0.166 63.138 63.200 0.174 0.000 1.244 61 S HN 1.096 nan 8.310 nan 0.000 0.655 62 N N 1.430 120.073 118.700 -0.094 0.000 2.396 62 N HA 0.687 5.427 4.740 0.000 0.000 0.275 62 N C -0.184 175.217 175.510 -0.182 0.000 1.218 62 N CA -0.377 52.570 53.050 -0.171 0.000 0.812 62 N CB 2.347 40.783 38.487 -0.085 0.000 1.592 62 N HN 0.355 nan 8.380 nan 0.000 0.480 63 L N -0.427 120.675 121.223 -0.202 0.000 1.575 63 L HA -0.151 4.190 4.340 0.000 0.000 0.497 63 L C -0.648 176.142 176.870 -0.134 0.000 0.775 63 L CA 0.905 55.617 54.840 -0.214 0.000 2.734 63 L CB -1.146 40.813 42.059 -0.167 0.000 1.043 63 L HN 0.666 nan 8.230 nan 0.000 0.640 64 N N 1.172 119.815 118.700 -0.095 0.000 2.516 64 N HA 0.062 4.802 4.740 0.000 0.000 0.197 64 N C 0.835 176.310 175.510 -0.059 0.000 1.064 64 N CA 0.783 53.791 53.050 -0.069 0.000 0.866 64 N CB -0.228 38.227 38.487 -0.052 0.000 1.255 64 N HN 0.451 nan 8.380 nan 0.000 0.447 65 S N 1.841 117.507 115.700 -0.057 0.000 2.540 65 S HA 0.048 4.518 4.470 0.000 0.000 0.272 65 S C -1.553 173.020 174.600 -0.045 0.000 1.357 65 S CA -0.084 58.089 58.200 -0.046 0.000 1.011 65 S CB 0.960 64.135 63.200 -0.042 0.000 0.852 65 S HN 0.253 nan 8.310 nan 0.000 0.535 66 P HA 0.257 nan 4.420 nan 0.000 0.220 66 P C 0.531 177.813 177.300 -0.030 0.000 1.051 66 P CA 0.178 63.258 63.100 -0.034 0.000 1.049 66 P CB 0.212 31.895 31.700 -0.029 0.000 0.926 67 D N 0.936 121.321 120.400 -0.025 0.000 2.092 67 D HA -0.103 4.537 4.640 0.000 0.000 0.193 67 D C 2.217 178.505 176.300 -0.021 0.000 0.994 67 D CA 1.164 55.151 54.000 -0.021 0.000 0.828 67 D CB -0.866 39.925 40.800 -0.016 0.000 0.963 67 D HN 0.112 nan 8.370 nan 0.000 0.450 68 L N 0.648 121.859 121.223 -0.020 0.000 2.043 68 L HA -0.214 4.127 4.340 0.000 0.000 0.212 68 L C 2.410 179.268 176.870 -0.021 0.000 1.075 68 L CA 1.364 56.194 54.840 -0.016 0.000 0.752 68 L CB -0.447 41.603 42.059 -0.015 0.000 0.891 68 L HN -0.003 nan 8.230 nan 0.000 0.432 69 K N -0.336 120.045 120.400 -0.033 0.000 2.032 69 K HA -0.190 4.130 4.320 0.000 0.000 0.209 69 K C 2.156 178.734 176.600 -0.037 0.000 1.048 69 K CA 1.407 57.671 56.287 -0.039 0.000 0.927 69 K CB -0.126 32.345 32.500 -0.048 0.000 0.712 69 K HN 0.206 nan 8.250 nan 0.000 0.441 70 E N 0.809 120.988 120.200 -0.035 0.000 2.028 70 E HA -0.042 4.309 4.350 0.000 0.000 0.191 70 E C 0.910 177.487 176.600 -0.038 0.000 0.988 70 E CA 0.794 57.172 56.400 -0.036 0.000 0.799 70 E CB -0.691 28.991 29.700 -0.030 0.000 0.755 70 E HN 0.301 nan 8.360 nan 0.000 0.447 71 A N 0.897 123.699 122.820 -0.030 0.000 2.504 71 A HA 0.342 4.662 4.320 0.000 0.000 0.242 71 A C 0.599 178.161 177.584 -0.036 0.000 1.100 71 A CA 0.550 52.569 52.037 -0.030 0.000 0.786 71 A CB -0.363 18.627 19.000 -0.017 0.000 1.050 71 A HN 0.620 nan 8.150 nan 0.000 0.512 72 A N -0.377 122.418 122.820 -0.042 0.000 3.938 72 A HA 0.008 4.328 4.320 0.000 0.000 0.617 72 A C 0.085 177.603 177.584 -0.109 0.000 0.745 72 A CA 0.723 52.730 52.037 -0.050 0.000 0.311 72 A CB -1.194 17.799 19.000 -0.012 0.000 3.551 72 A HN 1.362 nan 8.150 nan 0.000 0.519 73 D N -1.239 119.034 120.400 -0.212 0.000 2.636 73 D HA 0.437 5.077 4.640 0.000 0.000 0.270 73 D C -0.838 175.145 176.300 -0.530 0.000 1.430 73 D CA 0.792 54.578 54.000 -0.357 0.000 0.796 73 D CB 0.153 40.725 40.800 -0.379 0.000 1.117 73 D HN 0.735 nan 8.370 nan 0.000 0.480 74 Y N 0.179 120.199 120.300 -0.467 0.000 2.333 74 Y HA 0.418 4.968 4.550 0.000 0.000 0.319 74 Y C -1.886 173.919 175.900 -0.158 0.000 1.200 74 Y CA -0.781 57.107 58.100 -0.352 0.000 1.084 74 Y CB 0.891 39.113 38.460 -0.397 0.000 1.268 74 Y HN -0.208 nan 8.280 nan 0.000 0.422 75 I N 7.064 127.456 120.570 -0.296 0.000 2.619 75 I HA 0.526 4.696 4.170 0.000 0.000 0.292 75 I C -0.742 175.231 176.117 -0.239 0.000 1.100 75 I CA -0.597 60.635 61.300 -0.112 0.000 1.043 75 I CB 2.226 40.202 38.000 -0.040 0.000 1.239 75 I HN 0.620 nan 8.210 nan 0.000 0.420 76 M N 4.056 123.577 119.600 -0.131 0.000 2.791 76 M HA 0.539 5.019 4.480 0.000 0.000 0.286 76 M C -1.763 174.547 176.300 0.017 0.000 1.238 76 M CA -0.971 54.175 55.300 -0.257 0.000 0.762 76 M CB 2.949 35.093 32.600 -0.759 0.000 1.758 76 M HN 0.510 nan 8.290 nan 0.000 0.447 77 Y N -0.120 120.193 120.300 0.022 0.000 2.262 77 Y HA 0.574 5.124 4.550 0.000 0.000 0.317 77 Y C -1.274 174.858 175.900 0.386 0.000 1.230 77 Y CA -0.474 57.684 58.100 0.097 0.000 1.166 77 Y CB 1.240 39.515 38.460 -0.308 0.000 1.254 77 Y HN 0.702 nan 8.280 nan 0.000 0.405 78 G N 4.755 113.461 108.800 -0.158 0.000 2.667 78 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 78 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 78 G C -1.702 172.897 174.900 -0.502 0.000 1.467 78 G CA -1.307 43.548 45.100 -0.408 0.000 0.852 78 G HN 0.519 nan 8.290 nan 0.000 0.521 79 K N -0.237 119.914 120.400 -0.415 0.000 2.143 79 K HA 0.428 4.748 4.320 0.000 0.000 0.239 79 K C 0.960 177.394 176.600 -0.277 0.000 1.048 79 K CA -0.603 55.443 56.287 -0.403 0.000 0.867 79 K CB 1.082 33.441 32.500 -0.236 0.000 1.088 79 K HN 0.162 nan 8.250 nan 0.000 0.510 80 V N -0.638 119.117 119.914 -0.266 0.000 2.602 80 V HA -0.053 4.067 4.120 0.000 0.000 0.235 80 V C -0.243 175.831 176.094 -0.034 0.000 1.087 80 V CA 0.140 62.329 62.300 -0.185 0.000 1.117 80 V CB -0.713 30.989 31.823 -0.201 0.000 0.820 80 V HN 0.743 nan 8.190 nan 0.000 0.490 81 Y N 2.118 122.346 120.300 -0.120 0.000 2.915 81 Y HA -0.187 4.363 4.550 0.000 0.000 0.172 81 Y C 0.586 176.463 175.900 -0.039 0.000 1.611 81 Y CA 1.267 59.317 58.100 -0.083 0.000 0.967 81 Y CB -0.865 37.534 38.460 -0.101 0.000 1.533 81 Y HN 0.540 nan 8.280 nan 0.000 0.340 82 R N 0.047 120.592 120.500 0.074 0.000 8.442 82 R HA 0.208 4.548 4.340 0.000 0.000 0.254 82 R C -2.299 174.092 176.300 0.152 0.000 0.801 82 R CA -0.073 56.084 56.100 0.093 0.000 2.064 82 R CB -0.771 29.567 30.300 0.065 0.000 1.182 82 R HN 0.219 nan 8.270 nan 0.000 1.003 83 V N 4.885 124.860 119.914 0.101 0.000 2.658 83 V HA 0.261 4.381 4.120 0.000 0.000 0.259 83 V C -0.151 175.978 176.094 0.059 0.000 0.933 83 V CA -0.567 61.777 62.300 0.073 0.000 0.871 83 V CB 1.330 33.156 31.823 0.005 0.000 1.062 83 V HN 0.609 nan 8.190 nan 0.000 0.479 84 E N 2.107 122.367 120.200 0.100 0.000 2.254 84 E HA 0.693 5.044 4.350 0.000 0.000 0.258 84 E C -0.744 175.878 176.600 0.037 0.000 1.033 84 E CA -0.850 55.588 56.400 0.063 0.000 0.893 84 E CB 2.050 31.794 29.700 0.073 0.000 1.204 84 E HN 0.600 nan 8.360 nan 0.000 0.425 85 E N -0.096 120.115 120.200 0.019 0.000 2.256 85 E HA 0.634 4.984 4.350 0.000 0.000 0.268 85 E C -1.479 175.122 176.600 0.002 0.000 0.877 85 E CA -0.748 55.649 56.400 -0.006 0.000 0.757 85 E CB 2.112 31.799 29.700 -0.021 0.000 1.183 85 E HN 0.454 nan 8.360 nan 0.000 0.418 86 A N 2.774 125.592 122.820 -0.004 0.000 2.594 86 A HA 0.605 4.925 4.320 0.000 0.000 0.295 86 A C -1.237 176.343 177.584 -0.006 0.000 1.071 86 A CA -0.913 51.125 52.037 0.002 0.000 0.685 86 A CB 1.040 20.048 19.000 0.014 0.000 1.285 86 A HN 0.607 nan 8.150 nan 0.000 0.405 87 K N 1.606 122.004 120.400 -0.003 0.000 5.422 87 K HA -0.089 4.231 4.320 0.000 0.000 0.441 87 K C -1.144 175.450 176.600 -0.010 0.000 1.132 87 K CA 0.886 57.170 56.287 -0.005 0.000 1.304 87 K CB -1.161 31.337 32.500 -0.003 0.000 1.710 87 K HN 0.908 nan 8.250 nan 0.000 0.405 88 D N 0.635 121.031 120.400 -0.007 0.000 3.437 88 D HA -0.161 4.479 4.640 0.000 0.000 0.243 88 D C 1.156 177.446 176.300 -0.017 0.000 1.104 88 D CA 1.861 55.857 54.000 -0.007 0.000 1.009 88 D CB -0.598 40.198 40.800 -0.007 0.000 0.937 88 D HN 0.804 nan 8.370 nan 0.000 0.417 89 E N 0.502 120.694 120.200 -0.013 0.000 3.538 89 E HA -0.469 3.881 4.350 0.000 0.000 0.461 89 E C 0.445 177.003 176.600 -0.071 0.000 1.643 89 E CA 1.654 58.038 56.400 -0.028 0.000 1.346 89 E CB -0.589 29.106 29.700 -0.008 0.000 1.324 89 E HN 0.763 nan 8.360 nan 0.000 0.410 90 K N -0.139 120.184 120.400 -0.128 0.000 5.288 90 K HA -0.179 4.141 4.320 0.000 0.000 0.571 90 K C -1.250 175.255 176.600 -0.158 0.000 2.580 90 K CA 0.836 57.033 56.287 -0.150 0.000 2.030 90 K CB -0.275 32.175 32.500 -0.083 0.000 2.497 90 K HN 0.525 nan 8.250 nan 0.000 0.162 91 V N 2.120 121.934 119.914 -0.167 0.000 2.769 91 V HA 0.575 4.696 4.120 0.000 0.000 0.312 91 V C -0.309 175.714 176.094 -0.119 0.000 1.061 91 V CA -0.148 62.072 62.300 -0.132 0.000 0.931 91 V CB 1.915 33.650 31.823 -0.147 0.000 1.010 91 V HN 0.822 nan 8.190 nan 0.000 0.433 92 S N 2.101 117.731 115.700 -0.116 0.000 2.605 92 S HA 0.799 5.269 4.470 0.000 0.000 0.308 92 S C -0.944 173.475 174.600 -0.302 0.000 1.113 92 S CA -0.704 57.362 58.200 -0.224 0.000 1.049 92 S CB 1.580 64.662 63.200 -0.198 0.000 1.001 92 S HN 0.448 nan 8.310 nan 0.000 0.480 93 V N 3.697 123.376 119.914 -0.392 0.000 2.459 93 V HA 0.444 4.564 4.120 0.000 0.000 0.295 93 V C -1.468 174.352 176.094 -0.456 0.000 1.029 93 V CA -0.666 61.457 62.300 -0.294 0.000 0.874 93 V CB 1.093 32.829 31.823 -0.145 0.000 0.985 93 V HN 0.939 nan 8.190 nan 0.000 0.438 94 Y N 3.432 123.699 120.300 -0.056 0.000 2.464 94 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 94 Y C 0.014 175.854 175.900 -0.100 0.000 0.969 94 Y CA -0.682 57.380 58.100 -0.064 0.000 1.270 94 Y CB 1.685 40.116 38.460 -0.048 0.000 1.103 94 Y HN 0.345 nan 8.280 nan 0.000 0.491 95 V N 2.640 122.526 119.914 -0.045 0.000 2.481 95 V HA 0.448 4.569 4.120 0.000 0.000 0.286 95 V C -0.076 175.828 176.094 -0.318 0.000 1.042 95 V CA -0.498 61.672 62.300 -0.217 0.000 0.928 95 V CB 1.960 33.581 31.823 -0.337 0.000 0.986 95 V HN 0.710 nan 8.190 nan 0.000 0.462 96 S N 4.134 119.615 115.700 -0.366 0.000 2.472 96 S HA 0.605 5.075 4.470 0.000 0.000 0.303 96 S C -0.666 173.649 174.600 -0.474 0.000 1.099 96 S CA -0.486 57.536 58.200 -0.297 0.000 1.077 96 S CB 0.573 63.700 63.200 -0.122 0.000 1.031 96 S HN 0.462 nan 8.310 nan 0.000 0.487 97 F N 3.226 123.185 119.950 0.014 0.000 2.848 97 F HA 0.399 4.926 4.527 0.000 0.000 0.321 97 F C 1.418 177.234 175.800 0.027 0.000 1.281 97 F CA -0.266 57.743 58.000 0.014 0.000 1.209 97 F CB 0.434 39.465 39.000 0.052 0.000 1.152 97 F HN 0.945 nan 8.300 nan 0.000 0.521 98 G N 0.862 109.728 108.800 0.111 0.000 2.342 98 G HA2 0.078 4.038 3.960 0.000 0.000 0.267 98 G HA3 0.078 4.038 3.960 0.000 0.000 0.267 98 G C 0.954 175.918 174.900 0.107 0.000 0.922 98 G CA 0.344 45.497 45.100 0.088 0.000 1.342 98 G HN 1.245 nan 8.290 nan 0.000 0.430 99 G N 0.089 108.938 108.800 0.081 0.000 2.659 99 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 99 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 99 G C 0.608 175.568 174.900 0.101 0.000 1.226 99 G CA 0.150 45.301 45.100 0.086 0.000 0.739 99 G HN 1.521 nan 8.290 nan 0.000 0.528 100 L N 2.203 123.521 121.223 0.159 0.000 2.319 100 L HA 0.662 5.002 4.340 0.000 0.000 0.280 100 L C 0.472 177.469 176.870 0.212 0.000 1.099 100 L CA -0.434 54.514 54.840 0.180 0.000 0.828 100 L CB 0.969 43.163 42.059 0.225 0.000 1.150 100 L HN 0.184 nan 8.230 nan 0.000 0.442 101 L N 3.612 124.917 121.223 0.136 0.000 2.333 101 L HA 0.629 4.969 4.340 0.000 0.000 0.269 101 L C -0.126 176.811 176.870 0.113 0.000 1.010 101 L CA -0.607 54.294 54.840 0.102 0.000 0.818 101 L CB 2.170 44.265 42.059 0.061 0.000 1.306 101 L HN 0.548 nan 8.230 nan 0.000 0.430 102 M N 1.626 121.277 119.600 0.084 0.000 2.598 102 M HA 0.745 5.225 4.480 0.000 0.000 0.317 102 M C -0.750 175.557 176.300 0.012 0.000 1.179 102 M CA -0.534 54.801 55.300 0.058 0.000 0.936 102 M CB 2.146 34.773 32.600 0.044 0.000 1.713 102 M HN 0.713 nan 8.290 nan 0.000 0.460 103 A N 3.279 126.046 122.820 -0.088 0.000 2.491 103 A HA 0.765 5.085 4.320 0.000 0.000 0.293 103 A C -1.330 176.103 177.584 -0.253 0.000 1.047 103 A CA -0.667 51.220 52.037 -0.250 0.000 0.735 103 A CB 1.157 20.090 19.000 -0.112 0.000 1.281 103 A HN 0.842 nan 8.150 nan 0.000 0.398 104 I N -1.635 118.747 120.570 -0.314 0.000 2.769 104 I HA 0.817 4.987 4.170 0.000 0.000 0.298 104 I C -0.627 175.371 176.117 -0.199 0.000 1.128 104 I CA -0.671 60.499 61.300 -0.215 0.000 1.031 104 I CB 2.493 40.407 38.000 -0.144 0.000 1.235 104 I HN 0.517 nan 8.210 nan 0.000 0.423 105 E N 3.351 123.477 120.200 -0.124 0.000 2.518 105 E HA 0.640 4.990 4.350 0.000 0.000 0.240 105 E C -0.688 175.881 176.600 -0.051 0.000 0.996 105 E CA -0.652 55.691 56.400 -0.094 0.000 0.768 105 E CB 1.965 31.620 29.700 -0.076 0.000 1.329 105 E HN 0.999 nan 8.360 nan 0.000 0.408 106 G N 0.991 109.757 108.800 -0.057 0.000 2.732 106 G HA2 0.362 4.322 3.960 0.000 0.000 0.296 106 G HA3 0.362 4.322 3.960 0.000 0.000 0.296 106 G C -0.344 174.508 174.900 -0.081 0.000 1.448 106 G CA -0.680 44.397 45.100 -0.039 0.000 0.911 106 G HN 0.322 nan 8.290 nan 0.000 0.528 107 S N 0.159 115.803 115.700 -0.092 0.000 2.641 107 S HA 0.394 4.864 4.470 0.000 0.000 0.261 107 S C 0.372 174.874 174.600 -0.163 0.000 1.257 107 S CA -0.526 57.560 58.200 -0.191 0.000 0.983 107 S CB 0.115 63.229 63.200 -0.143 0.000 0.990 107 S HN 0.724 nan 8.310 nan 0.000 0.572 108 H N 0.606 119.651 119.070 -0.041 0.000 3.190 108 H HA 0.060 4.616 4.556 0.000 0.000 0.308 108 H C 0.841 176.128 175.328 -0.069 0.000 0.972 108 H CA 1.414 57.419 56.048 -0.070 0.000 1.349 108 H CB -0.099 29.616 29.762 -0.079 0.000 1.267 108 H HN 0.675 nan 8.280 nan 0.000 0.584 109 R N 1.242 121.750 120.500 0.013 0.000 2.855 109 R HA -0.180 4.160 4.340 0.000 0.000 0.288 109 R C -0.725 175.592 176.300 0.029 0.000 0.942 109 R CA 0.433 56.537 56.100 0.007 0.000 0.705 109 R CB -0.583 29.728 30.300 0.018 0.000 1.791 109 R HN 0.849 nan 8.270 nan 0.000 0.478 110 K N 1.971 122.393 120.400 0.037 0.000 2.087 110 K HA 0.450 4.770 4.320 0.000 0.000 0.255 110 K C 0.423 177.026 176.600 0.004 0.000 0.988 110 K CA -0.496 55.821 56.287 0.051 0.000 0.915 110 K CB 1.138 33.698 32.500 0.100 0.000 1.043 110 K HN 0.270 nan 8.250 nan 0.000 0.457 111 L N 0.497 121.713 121.223 -0.012 0.000 4.993 111 L HA 0.097 4.437 4.340 0.000 0.000 0.513 111 L C 0.345 177.193 176.870 -0.037 0.000 0.786 111 L CA 0.194 55.013 54.840 -0.035 0.000 2.129 111 L CB -0.221 41.821 42.059 -0.029 0.000 2.129 111 L HN 0.781 nan 8.230 nan 0.000 0.597 112 Y N 0.854 121.182 120.300 0.047 0.000 2.639 112 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 112 Y C 2.365 178.285 175.900 0.033 0.000 1.155 112 Y CA 1.657 59.779 58.100 0.038 0.000 1.379 112 Y CB -0.269 38.213 38.460 0.036 0.000 0.967 112 Y HN 0.313 nan 8.280 nan 0.000 0.569 113 R N 0.096 120.683 120.500 0.145 0.000 1.583 113 R HA 0.021 4.361 4.340 0.000 0.000 0.123 113 R C 1.463 177.791 176.300 0.047 0.000 1.213 113 R CA 1.081 57.235 56.100 0.091 0.000 1.768 113 R CB -0.450 29.886 30.300 0.060 0.000 0.787 113 R HN 0.228 nan 8.270 nan 0.000 0.619 114 L N -0.409 120.822 121.223 0.014 0.000 3.461 114 L HA -0.420 3.920 4.340 0.000 0.000 0.054 114 L C 0.805 177.657 176.870 -0.031 0.000 4.408 114 L CA 1.647 56.481 54.840 -0.010 0.000 0.544 114 L CB -2.232 39.828 42.059 0.002 0.000 3.531 114 L HN 0.753 nan 8.230 nan 0.000 0.724 115 S N 1.141 116.833 115.700 -0.013 0.000 2.952 115 S HA -0.034 4.436 4.470 0.000 0.000 0.351 115 S C 0.489 175.044 174.600 -0.075 0.000 1.211 115 S CA 0.546 58.729 58.200 -0.029 0.000 1.002 115 S CB 0.496 63.705 63.200 0.015 0.000 0.702 115 S HN 0.314 nan 8.310 nan 0.000 0.495 116 L N 1.904 123.038 121.223 -0.149 0.000 2.585 116 L HA 0.299 4.639 4.340 0.000 0.000 0.226 116 L C 0.746 177.466 176.870 -0.250 0.000 1.113 116 L CA 0.318 54.988 54.840 -0.283 0.000 0.876 116 L CB -0.613 41.135 42.059 -0.517 0.000 1.072 116 L HN 0.577 nan 8.230 nan 0.000 0.468 117 D N 1.245 121.598 120.400 -0.077 0.000 2.807 117 D HA -0.015 4.625 4.640 0.000 0.000 0.225 117 D C 0.400 176.844 176.300 0.241 0.000 1.064 117 D CA 0.458 54.523 54.000 0.108 0.000 1.403 117 D CB -0.926 39.959 40.800 0.142 0.000 1.146 117 D HN 0.310 nan 8.370 nan 0.000 0.465 118 H N -1.829 117.188 119.070 -0.089 0.000 1.724 118 H HA -0.235 4.321 4.556 0.000 0.000 0.166 118 H C 1.092 176.389 175.328 -0.051 0.000 1.869 118 H CA 0.553 56.489 56.048 -0.186 0.000 1.774 118 H CB -0.662 28.895 29.762 -0.342 0.000 2.089 118 H HN 0.106 nan 8.280 nan 0.000 0.906 119 V N -2.861 117.112 119.914 0.099 0.000 3.155 119 V HA 0.116 4.236 4.120 0.000 0.000 0.225 119 V C -0.755 175.611 176.094 0.454 0.000 1.462 119 V CA 0.588 63.030 62.300 0.237 0.000 1.270 119 V CB 0.012 31.930 31.823 0.158 0.000 1.112 119 V HN 0.857 nan 8.190 nan 0.000 0.479 120 Y N 0.237 120.777 120.300 0.400 0.000 2.758 120 Y HA -0.184 4.366 4.550 0.000 0.000 0.065 120 Y C -0.378 175.681 175.900 0.266 0.000 1.918 120 Y CA 0.005 58.316 58.100 0.353 0.000 1.209 120 Y CB -0.620 37.995 38.460 0.259 0.000 1.864 120 Y HN 0.334 nan 8.280 nan 0.000 0.294 121 L N 5.002 126.428 121.223 0.338 0.000 2.307 121 L HA 0.742 5.082 4.340 0.000 0.000 0.282 121 L C -0.634 176.347 176.870 0.185 0.000 1.051 121 L CA -0.746 54.241 54.840 0.244 0.000 0.804 121 L CB 0.761 42.924 42.059 0.174 0.000 1.197 121 L HN 0.503 nan 8.230 nan 0.000 0.431 122 L N 6.088 127.418 121.223 0.177 0.000 2.376 122 L HA 0.501 4.841 4.340 0.000 0.000 0.275 122 L C -0.974 175.983 176.870 0.145 0.000 0.987 122 L CA -0.377 54.550 54.840 0.146 0.000 0.828 122 L CB 1.837 43.964 42.059 0.113 0.000 1.249 122 L HN 0.502 nan 8.230 nan 0.000 0.409 123 L N 4.028 125.342 121.223 0.151 0.000 2.325 123 L HA 0.591 4.931 4.340 0.000 0.000 0.281 123 L C -0.356 176.579 176.870 0.109 0.000 1.004 123 L CA -0.438 54.495 54.840 0.155 0.000 0.823 123 L CB 2.065 44.240 42.059 0.195 0.000 1.236 123 L HN 0.608 nan 8.230 nan 0.000 0.415 124 R N 3.450 124.018 120.500 0.112 0.000 2.562 124 R HA 0.519 4.860 4.340 0.000 0.000 0.298 124 R C -0.627 175.701 176.300 0.046 0.000 0.961 124 R CA -0.595 55.535 56.100 0.049 0.000 0.881 124 R CB 2.170 32.485 30.300 0.025 0.000 1.159 124 R HN 0.590 nan 8.270 nan 0.000 0.450 125 R N 0.000 120.446 120.500 -0.089 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 55.880 56.100 -0.366 0.000 0.921 125 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535