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 2a8r_1_B DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKXVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLXNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS H 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.287 177.300 -0.021 0.000 1.155 18 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 18 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 19 R N 1.935 122.422 120.500 -0.021 0.000 2.589 19 R HA 0.603 4.943 4.340 0.000 0.000 0.293 19 R C -0.286 175.992 176.300 -0.036 0.000 0.963 19 R CA -0.578 55.509 56.100 -0.022 0.000 0.905 19 R CB 0.977 31.270 30.300 -0.011 0.000 1.144 19 R HN 0.574 nan 8.270 nan 0.000 0.459 20 N N 2.881 121.561 118.700 -0.033 0.000 2.518 20 N HA 0.271 5.011 4.740 0.000 0.000 0.266 20 N C -0.655 174.841 175.510 -0.022 0.000 1.196 20 N CA 0.098 53.127 53.050 -0.035 0.000 0.947 20 N CB 0.825 39.295 38.487 -0.028 0.000 1.098 20 N HN 0.553 nan 8.380 nan 0.000 0.450 21 I N -0.512 120.050 120.570 -0.012 0.000 2.841 21 I HA 0.244 4.414 4.170 0.000 0.000 0.298 21 I C -0.464 175.681 176.117 0.046 0.000 1.304 21 I CA -0.639 60.662 61.300 0.002 0.000 1.019 21 I CB 1.591 39.575 38.000 -0.027 0.000 1.282 21 I HN 0.608 nan 8.210 nan 0.000 0.432 22 S N 5.993 121.723 115.700 0.050 0.000 2.585 22 S HA 0.293 4.763 4.470 0.000 0.000 0.273 22 S C 1.147 175.807 174.600 0.101 0.000 1.339 22 S CA -0.204 58.046 58.200 0.082 0.000 1.028 22 S CB 1.596 64.824 63.200 0.046 0.000 0.906 22 S HN 0.895 nan 8.310 nan 0.000 0.528 23 R N 1.093 121.656 120.500 0.106 0.000 2.097 23 R HA -0.222 4.118 4.340 0.000 0.000 0.236 23 R C 2.283 178.564 176.300 -0.030 0.000 1.135 23 R CA 2.226 58.316 56.100 -0.016 0.000 0.934 23 R CB -0.709 29.335 30.300 -0.427 0.000 0.846 23 R HN 0.959 nan 8.270 nan 0.000 0.431 24 E N -0.067 120.101 120.200 -0.054 0.000 2.118 24 E HA -0.260 4.091 4.350 0.000 0.000 0.195 24 E C 1.856 178.449 176.600 -0.012 0.000 0.992 24 E CA 1.702 58.075 56.400 -0.044 0.000 0.804 24 E CB 0.004 29.679 29.700 -0.041 0.000 0.741 24 E HN 0.489 nan 8.360 nan 0.000 0.458 25 E N -0.227 119.974 120.200 0.002 0.000 2.072 25 E HA -0.140 4.210 4.350 0.000 0.000 0.190 25 E C 2.076 178.676 176.600 -0.000 0.000 0.982 25 E CA 1.251 57.650 56.400 -0.001 0.000 0.803 25 E CB 0.031 29.729 29.700 -0.004 0.000 0.755 25 E HN 0.325 nan 8.360 nan 0.000 0.453 26 S N 0.132 115.852 115.700 0.033 0.000 2.428 26 S HA -0.075 4.396 4.470 0.000 0.000 0.230 26 S C 1.956 176.654 174.600 0.162 0.000 1.014 26 S CA 0.501 58.737 58.200 0.061 0.000 0.957 26 S CB -0.273 63.016 63.200 0.150 0.000 0.784 26 S HN 0.255 nan 8.310 nan 0.000 0.499 27 L N 0.503 121.792 121.223 0.111 0.000 2.395 27 L HA 0.085 4.425 4.340 0.000 0.000 0.218 27 L C 2.584 179.478 176.870 0.039 0.000 1.130 27 L CA 0.837 55.706 54.840 0.048 0.000 0.826 27 L CB -0.312 41.719 42.059 -0.047 0.000 0.941 27 L HN 0.399 nan 8.230 nan 0.000 0.451 28 Q N -0.427 119.392 119.800 0.031 0.000 2.425 28 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 28 Q C 0.260 176.287 176.000 0.044 0.000 0.933 28 Q CA -0.010 55.809 55.803 0.027 0.000 0.939 28 Q CB 0.352 29.096 28.738 0.010 0.000 1.044 28 Q HN 0.445 nan 8.270 nan 0.000 0.513 29 L N 1.451 122.704 121.223 0.049 0.000 2.452 29 L HA 0.109 4.449 4.340 0.000 0.000 0.267 29 L C 0.415 177.394 176.870 0.182 0.000 1.188 29 L CA -0.057 54.815 54.840 0.054 0.000 0.821 29 L CB 0.513 42.463 42.059 -0.182 0.000 1.102 29 L HN 0.054 nan 8.230 nan 0.000 0.470 30 E N 1.002 121.342 120.200 0.233 0.000 2.195 30 E HA 0.316 4.666 4.350 0.000 0.000 0.271 30 E C 0.564 177.310 176.600 0.244 0.000 0.923 30 E CA 0.036 56.561 56.400 0.209 0.000 0.790 30 E CB 1.787 31.559 29.700 0.120 0.000 1.155 30 E HN 0.756 nan 8.360 nan 0.000 0.402 31 G N 2.307 111.195 108.800 0.146 0.000 2.179 31 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 31 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 31 G C -0.396 174.441 174.900 -0.104 0.000 1.010 31 G CA 0.343 45.450 45.100 0.011 0.000 0.736 31 G HN 0.364 nan 8.290 nan 0.000 0.513 32 Y N -0.345 119.959 120.300 0.008 0.000 2.387 32 Y HA 0.593 5.143 4.550 0.000 0.000 0.330 32 Y C 0.798 176.663 175.900 -0.058 0.000 1.133 32 Y CA -0.725 57.333 58.100 -0.070 0.000 1.152 32 Y CB 1.269 39.633 38.460 -0.160 0.000 1.215 32 Y HN 0.108 nan 8.280 nan 0.000 0.466 33 K N 2.524 122.936 120.400 0.021 0.000 2.174 33 K HA 0.269 4.590 4.320 0.000 0.000 0.275 33 K C -1.058 175.576 176.600 0.057 0.000 1.015 33 K CA -0.390 55.928 56.287 0.050 0.000 0.933 33 K CB 0.450 32.909 32.500 -0.068 0.000 1.025 33 K HN 0.696 nan 8.250 nan 0.000 0.463 34 H N 0.742 119.991 119.070 0.297 0.000 2.569 34 H HA 0.596 5.152 4.556 0.000 0.000 0.357 34 H C -0.985 174.618 175.328 0.457 0.000 1.153 34 H CA -0.849 55.412 56.048 0.356 0.000 1.193 34 H CB 2.122 32.100 29.762 0.360 0.000 1.602 34 H HN 0.683 nan 8.280 nan 0.000 0.523 35 A N 1.657 124.764 122.820 0.479 0.000 2.475 35 A HA 0.575 4.895 4.320 0.000 0.000 0.301 35 A C -0.922 176.861 177.584 0.331 0.000 1.059 35 A CA -0.480 51.731 52.037 0.291 0.000 0.710 35 A CB 1.074 20.152 19.000 0.129 0.000 1.288 35 A HN 0.710 nan 8.150 nan 0.000 0.408 36 C N 0.849 120.209 119.300 0.100 0.000 2.455 36 C HA 0.877 5.338 4.460 0.000 0.000 0.320 36 C C -0.467 174.377 174.990 -0.243 0.000 1.226 36 C CA -0.348 58.739 59.018 0.115 0.000 1.569 36 C CB 0.516 28.266 27.740 0.017 0.000 2.200 36 C HN 0.977 nan 8.230 nan 0.000 0.491 37 H N 0.268 119.478 119.070 0.232 0.000 2.865 37 H HA 0.688 5.244 4.556 0.001 0.000 0.362 37 H C -0.410 175.060 175.328 0.236 0.000 1.114 37 H CA 0.030 56.222 56.048 0.241 0.000 1.208 37 H CB 1.490 31.442 29.762 0.316 0.000 1.727 37 H HN 0.916 nan 8.280 nan 0.000 0.534 38 A N 2.148 125.109 122.820 0.236 0.000 2.365 38 A HA 0.580 4.900 4.320 0.000 0.000 0.318 38 A C -1.392 176.244 177.584 0.086 0.000 1.091 38 A CA -0.713 51.351 52.037 0.045 0.000 0.763 38 A CB 1.053 20.055 19.000 0.003 0.000 1.248 38 A HN 0.548 nan 8.150 nan 0.000 0.442 39 L N 3.177 124.322 121.223 -0.130 0.000 2.255 39 L HA 0.549 4.889 4.340 0.000 0.000 0.289 39 L C -1.037 175.932 176.870 0.166 0.000 1.046 39 L CA -0.033 54.871 54.840 0.107 0.000 0.816 39 L CB 0.130 42.223 42.059 0.056 0.000 1.197 39 L HN 0.567 nan 8.230 nan 0.000 0.427 40 L N 6.330 127.675 121.223 0.203 0.000 2.292 40 L HA 0.526 4.866 4.340 0.000 0.000 0.284 40 L C -0.543 176.436 176.870 0.181 0.000 1.065 40 L CA -0.620 54.299 54.840 0.131 0.000 0.806 40 L CB 0.797 42.906 42.059 0.084 0.000 1.175 40 L HN 0.821 nan 8.230 nan 0.000 0.431 41 H N 1.565 120.662 119.070 0.046 0.000 3.016 41 H HA 0.901 5.457 4.556 0.000 0.000 0.362 41 H C -1.428 173.915 175.328 0.025 0.000 1.233 41 H CA -0.952 55.122 56.048 0.043 0.000 1.124 41 H CB 1.877 31.666 29.762 0.045 0.000 1.850 41 H HN 0.657 nan 8.280 nan 0.000 0.549 42 A N 2.078 124.934 122.820 0.061 0.000 2.547 42 A HA 0.552 4.872 4.320 0.000 0.000 0.297 42 A C -3.130 174.495 177.584 0.069 0.000 1.056 42 A CA -1.834 50.208 52.037 0.007 0.000 0.688 42 A CB 1.380 20.368 19.000 -0.020 0.000 1.282 42 A HN 0.630 nan 8.150 nan 0.000 0.400 43 P HA 0.301 nan 4.420 nan 0.000 0.271 43 P C -0.218 177.101 177.300 0.032 0.000 1.218 43 P CA 0.222 63.353 63.100 0.052 0.000 0.780 43 P CB 1.432 33.156 31.700 0.039 0.000 0.901 44 S N 1.096 116.814 115.700 0.029 0.000 2.540 44 S HA 0.242 4.712 4.470 0.000 0.000 0.275 44 S C 0.453 175.060 174.600 0.013 0.000 1.123 44 S CA -0.570 57.641 58.200 0.018 0.000 0.907 44 S CB 1.207 64.418 63.200 0.018 0.000 1.081 44 S HN 0.217 nan 8.310 nan 0.000 0.476 45 Q N 1.688 121.492 119.800 0.005 0.000 2.392 45 Q HA 0.351 4.691 4.340 0.000 0.000 0.203 45 Q C 0.883 176.879 176.000 -0.007 0.000 0.917 45 Q CA 0.364 56.167 55.803 0.001 0.000 0.939 45 Q CB -0.265 28.474 28.738 0.000 0.000 1.063 45 Q HN 0.749 nan 8.270 nan 0.000 0.516 46 A N 1.834 124.647 122.820 -0.011 0.000 2.483 46 A HA 0.194 4.515 4.320 0.000 0.000 0.238 46 A C -0.111 177.447 177.584 -0.044 0.000 1.070 46 A CA 0.189 52.211 52.037 -0.025 0.000 0.770 46 A CB 0.233 19.217 19.000 -0.027 0.000 1.008 46 A HN 0.081 nan 8.150 nan 0.000 0.497 47 K N 1.683 122.046 120.400 -0.061 0.000 2.413 47 K HA 0.394 4.714 4.320 0.000 0.000 0.257 47 K C -1.029 175.477 176.600 -0.156 0.000 0.946 47 K CA -0.754 55.475 56.287 -0.096 0.000 0.823 47 K CB 1.928 34.393 32.500 -0.059 0.000 1.109 47 K HN 0.562 nan 8.250 nan 0.000 0.427 48 L N 4.293 125.341 121.223 -0.292 0.000 2.499 48 L HA 0.081 4.421 4.340 0.000 0.000 0.273 48 L C -0.046 176.574 176.870 -0.417 0.000 1.195 48 L CA 0.888 55.420 54.840 -0.512 0.000 0.882 48 L CB -0.762 40.804 42.059 -0.821 0.000 1.133 48 L HN 0.795 nan 8.230 nan 0.000 0.483 49 F N 3.125 123.021 119.950 -0.090 0.000 3.069 49 F HA -0.363 4.164 4.527 0.000 0.000 0.285 49 F C 1.144 176.912 175.800 -0.054 0.000 0.827 49 F CA 0.674 58.635 58.000 -0.065 0.000 1.108 49 F CB -1.737 37.222 39.000 -0.067 0.000 1.252 49 F HN 0.778 nan 8.300 nan 0.000 0.483 50 D N -2.680 117.751 120.400 0.053 0.000 3.059 50 D HA -0.306 4.334 4.640 0.000 0.000 0.213 50 D C 1.367 177.679 176.300 0.019 0.000 1.144 50 D CA 1.450 55.465 54.000 0.024 0.000 0.975 50 D CB -1.042 39.780 40.800 0.036 0.000 1.125 50 D HN 0.768 nan 8.370 nan 0.000 0.412 51 R N -0.227 120.287 120.500 0.023 0.000 2.320 51 R HA 0.378 4.718 4.340 0.000 0.000 0.193 51 R C 1.018 177.302 176.300 -0.027 0.000 0.885 51 R CA 0.840 56.949 56.100 0.014 0.000 1.085 51 R CB 0.242 30.571 30.300 0.047 0.000 1.253 51 R HN 0.079 nan 8.270 nan 0.000 0.636 52 V N 3.888 123.750 119.914 -0.086 0.000 2.368 52 V HA 0.353 4.473 4.120 0.000 0.000 0.266 52 V C -2.570 173.406 176.094 -0.196 0.000 1.045 52 V CA -2.180 60.018 62.300 -0.170 0.000 0.899 52 V CB 1.512 33.137 31.823 -0.330 0.000 1.006 52 V HN 0.285 nan 8.190 nan 0.000 0.470 53 P HA 0.220 nan 4.420 nan 0.000 0.276 53 P C 0.978 178.277 177.300 -0.002 0.000 1.243 53 P CA -0.255 62.818 63.100 -0.046 0.000 0.768 53 P CB 0.762 32.460 31.700 -0.004 0.000 0.856 54 I N 3.079 123.648 120.570 -0.002 0.000 2.226 54 I HA -0.229 3.941 4.170 0.000 0.000 0.245 54 I C 1.820 177.991 176.117 0.089 0.000 1.100 54 I CA 1.444 62.792 61.300 0.080 0.000 1.374 54 I CB -0.988 37.031 38.000 0.032 0.000 1.057 54 I HN 0.634 nan 8.210 nan 0.000 0.413 55 R N -0.748 119.782 120.500 0.050 0.000 1.364 55 R HA -0.241 4.100 4.340 0.000 0.000 0.054 55 R C 1.013 177.338 176.300 0.043 0.000 0.950 55 R CA 1.881 58.007 56.100 0.042 0.000 1.972 55 R CB -1.059 29.270 30.300 0.047 0.000 0.282 55 R HN 0.309 nan 8.270 nan 0.000 0.723 56 R N 0.669 121.198 120.500 0.048 0.000 2.604 56 R HA 0.439 4.779 4.340 0.000 0.000 0.270 56 R C -1.528 174.806 176.300 0.057 0.000 1.052 56 R CA -0.494 55.642 56.100 0.060 0.000 0.902 56 R CB 2.382 32.724 30.300 0.070 0.000 1.233 56 R HN -0.007 nan 8.270 nan 0.000 0.455 57 V N 5.301 125.257 119.914 0.069 0.000 2.385 57 V HA 0.362 4.482 4.120 0.000 0.000 0.269 57 V C -0.578 175.576 176.094 0.101 0.000 1.043 57 V CA -0.467 61.870 62.300 0.061 0.000 0.906 57 V CB 1.054 32.906 31.823 0.048 0.000 0.995 57 V HN 0.486 nan 8.190 nan 0.000 0.467 58 L N 6.408 127.679 121.223 0.079 0.000 2.325 58 L HA 0.533 4.873 4.340 0.000 0.000 0.281 58 L C -0.281 176.662 176.870 0.121 0.000 1.004 58 L CA 0.042 54.963 54.840 0.135 0.000 0.823 58 L CB 1.693 43.827 42.059 0.123 0.000 1.236 58 L HN 0.441 nan 8.230 nan 0.000 0.415 59 L N 4.434 125.763 121.223 0.177 0.000 2.289 59 L HA 0.600 4.941 4.340 0.000 0.000 0.285 59 L C 0.014 177.003 176.870 0.199 0.000 1.049 59 L CA -0.029 54.904 54.840 0.154 0.000 0.804 59 L CB 1.268 43.414 42.059 0.146 0.000 1.195 59 L HN 0.672 nan 8.230 nan 0.000 0.428 60 M N 3.677 123.344 119.600 0.111 0.000 2.970 60 M HA 0.640 5.120 4.480 0.000 0.000 0.284 60 M C -0.882 175.444 176.300 0.043 0.000 1.254 60 M CA -0.778 54.545 55.300 0.039 0.000 0.744 60 M CB 2.670 35.229 32.600 -0.069 0.000 1.758 60 M HN 0.556 nan 8.290 nan 0.000 0.428 61 M N 0.433 120.031 119.600 -0.003 0.000 2.520 61 M HA 0.641 5.121 4.480 0.000 0.000 0.283 61 M C -1.450 174.823 176.300 -0.045 0.000 1.237 61 M CA -0.921 54.386 55.300 0.011 0.000 0.885 61 M CB 2.300 34.931 32.600 0.052 0.000 1.727 61 M HN 0.563 nan 8.290 nan 0.000 0.468 62 M N 2.512 122.091 119.600 -0.036 0.000 2.162 62 M HA 0.466 4.946 4.480 0.000 0.000 0.356 62 M C -0.845 175.422 176.300 -0.055 0.000 1.303 62 M CA 0.369 55.624 55.300 -0.076 0.000 1.116 62 M CB 0.531 33.096 32.600 -0.060 0.000 1.632 62 M HN 0.747 nan 8.290 nan 0.000 0.469 63 R N 3.684 124.117 120.500 -0.113 0.000 2.596 63 R HA 0.376 4.716 4.340 0.000 0.000 0.267 63 R C 0.865 177.082 176.300 -0.138 0.000 1.026 63 R CA -0.391 55.639 56.100 -0.115 0.000 1.087 63 R CB 0.321 30.457 30.300 -0.273 0.000 1.132 63 R HN 0.823 nan 8.270 nan 0.000 0.531 64 F N 0.407 120.344 119.950 -0.021 0.000 2.225 64 F HA -0.222 4.306 4.527 0.001 0.000 0.302 64 F C 1.143 176.929 175.800 -0.022 0.000 1.068 64 F CA 1.345 59.332 58.000 -0.022 0.000 1.327 64 F CB -0.427 38.568 39.000 -0.009 0.000 1.043 64 F HN 0.527 nan 8.300 nan 0.000 0.506 65 D N -0.777 119.142 120.400 -0.801 0.000 2.339 65 D HA 0.194 4.834 4.640 0.000 0.000 0.217 65 D C 1.811 177.948 176.300 -0.272 0.000 1.050 65 D CA 0.438 54.132 54.000 -0.510 0.000 0.856 65 D CB -0.244 40.151 40.800 -0.674 0.000 0.922 65 D HN 0.520 nan 8.370 nan 0.000 0.518 66 G N 0.233 108.893 108.800 -0.232 0.000 2.143 66 G HA2 -0.302 3.658 3.960 0.000 0.000 0.249 66 G HA3 -0.302 3.658 3.960 0.000 0.000 0.249 66 G C 0.096 174.873 174.900 -0.205 0.000 0.981 66 G CA -0.047 44.951 45.100 -0.170 0.000 0.665 66 G HN 0.482 nan 8.290 nan 0.000 0.528 67 R N -0.724 119.624 120.500 -0.252 0.000 2.732 67 R HA 0.712 5.052 4.340 0.000 0.000 0.278 67 R C 0.387 176.509 176.300 -0.296 0.000 0.976 67 R CA -0.979 54.957 56.100 -0.273 0.000 0.963 67 R CB 1.359 31.518 30.300 -0.236 0.000 1.150 67 R HN 0.163 nan 8.270 nan 0.000 0.478 68 L N 0.942 121.915 121.223 -0.416 0.000 2.397 68 L HA 0.514 4.854 4.340 0.000 0.000 0.271 68 L C 0.764 177.474 176.870 -0.267 0.000 1.148 68 L CA -0.018 54.577 54.840 -0.409 0.000 0.825 68 L CB 1.103 42.720 42.059 -0.737 0.000 1.117 68 L HN 0.823 nan 8.230 nan 0.000 0.456 69 G N 1.365 110.041 108.800 -0.206 0.000 2.649 69 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 69 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 69 G C -1.653 173.128 174.900 -0.197 0.000 1.426 69 G CA -0.610 44.389 45.100 -0.167 0.000 0.794 69 G HN 0.237 nan 8.290 nan 0.000 0.483 70 F N 1.212 121.229 119.950 0.113 0.000 2.399 70 F HA 0.495 5.022 4.527 -0.000 0.000 0.328 70 F C -1.439 174.532 175.800 0.284 0.000 1.084 70 F CA -1.767 56.366 58.000 0.221 0.000 1.053 70 F CB 1.897 41.090 39.000 0.321 0.000 1.209 70 F HN 0.125 nan 8.300 nan 0.000 0.502 71 P HA 0.366 nan 4.420 nan 0.000 0.269 71 P C -0.063 177.394 177.300 0.262 0.000 1.215 71 P CA 0.143 63.418 63.100 0.293 0.000 0.780 71 P CB 0.991 32.810 31.700 0.198 0.000 0.898 72 G N -0.409 108.431 108.800 0.067 0.000 2.346 72 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 72 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 72 G C -0.816 173.836 174.900 -0.413 0.000 1.294 72 G CA 0.036 44.974 45.100 -0.269 0.000 0.962 72 G HN 0.861 nan 8.290 nan 0.000 0.508 73 G N -1.981 106.473 108.800 -0.576 0.000 2.335 73 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 73 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 73 G C -1.245 173.501 174.900 -0.257 0.000 1.261 73 G CA -0.416 44.447 45.100 -0.395 0.000 0.871 73 G HN 1.022 nan 8.290 nan 0.000 0.491 74 F N 0.213 120.200 119.950 0.062 0.000 2.471 74 F HA 0.531 5.058 4.527 -0.000 0.000 0.353 74 F C 0.790 176.637 175.800 0.079 0.000 1.113 74 F CA -0.205 57.854 58.000 0.098 0.000 1.262 74 F CB 1.524 40.586 39.000 0.103 0.000 1.146 74 F HN 0.153 nan 8.300 nan 0.000 0.578 75 V N 2.455 122.570 119.914 0.335 0.000 2.577 75 V HA 0.203 4.323 4.120 0.000 0.000 0.303 75 V C -0.721 175.489 176.094 0.193 0.000 1.042 75 V CA -1.014 61.406 62.300 0.199 0.000 0.872 75 V CB 1.865 33.772 31.823 0.140 0.000 0.998 75 V HN 0.572 nan 8.190 nan 0.000 0.423 76 D N 3.245 123.718 120.400 0.120 0.000 2.393 76 D HA 0.138 4.779 4.640 0.000 0.000 0.232 76 D C 1.379 177.708 176.300 0.048 0.000 1.192 76 D CA 0.143 54.197 54.000 0.091 0.000 0.882 76 D CB 1.723 42.561 40.800 0.063 0.000 1.038 76 D HN 0.757 nan 8.370 nan 0.000 0.499 77 T N 0.282 114.854 114.554 0.031 0.000 3.055 77 T HA -0.050 4.300 4.350 0.000 0.000 0.265 77 T C 1.957 176.645 174.700 -0.020 0.000 1.111 77 T CA 0.966 63.040 62.100 -0.042 0.000 1.118 77 T CB -0.125 68.639 68.868 -0.175 0.000 0.909 77 T HN 0.329 nan 8.240 nan 0.000 0.501 78 R N 1.020 121.527 120.500 0.012 0.000 2.235 78 R HA 0.144 4.484 4.340 0.000 0.000 0.213 78 R C 1.788 178.091 176.300 0.006 0.000 1.059 78 R CA 1.475 57.581 56.100 0.011 0.000 0.997 78 R CB -1.145 29.170 30.300 0.024 0.000 0.884 78 R HN 0.690 nan 8.270 nan 0.000 0.462 79 D N -1.039 119.366 120.400 0.007 0.000 2.840 79 D HA 0.212 4.852 4.640 0.000 0.000 0.277 79 D C 0.746 177.044 176.300 -0.003 0.000 1.066 79 D CA 0.979 54.982 54.000 0.005 0.000 0.979 79 D CB 0.300 41.108 40.800 0.013 0.000 1.157 79 D HN 0.533 nan 8.370 nan 0.000 0.466 80 I N -1.181 119.386 120.570 -0.005 0.000 3.042 80 I HA 0.517 4.688 4.170 0.000 0.000 0.310 80 I C -0.011 176.089 176.117 -0.029 0.000 1.117 80 I CA -1.200 60.091 61.300 -0.014 0.000 1.003 80 I CB 2.007 40.002 38.000 -0.009 0.000 1.228 80 I HN -0.041 nan 8.210 nan 0.000 0.443 81 S N 2.909 118.587 115.700 -0.036 0.000 2.589 81 S HA 0.283 4.753 4.470 0.000 0.000 0.265 81 S C 0.996 175.561 174.600 -0.057 0.000 1.342 81 S CA -0.589 57.579 58.200 -0.054 0.000 1.005 81 S CB 0.893 64.064 63.200 -0.047 0.000 0.909 81 S HN 0.741 nan 8.310 nan 0.000 0.555 82 L N 0.455 121.630 121.223 -0.080 0.000 2.042 82 L HA -0.128 4.212 4.340 0.000 0.000 0.210 82 L C 2.718 179.548 176.870 -0.065 0.000 1.076 82 L CA 1.703 56.502 54.840 -0.067 0.000 0.749 82 L CB -0.773 41.219 42.059 -0.110 0.000 0.893 82 L HN 0.684 nan 8.230 nan 0.000 0.432 83 E N -0.236 119.935 120.200 -0.048 0.000 2.106 83 E HA -0.218 4.132 4.350 0.000 0.000 0.192 83 E C 1.968 178.514 176.600 -0.091 0.000 0.984 83 E CA 0.806 57.155 56.400 -0.084 0.000 0.806 83 E CB -0.064 29.628 29.700 -0.013 0.000 0.750 83 E HN 0.283 nan 8.360 nan 0.000 0.458 84 E N 0.034 120.199 120.200 -0.058 0.000 2.047 84 E HA -0.075 4.275 4.350 0.000 0.000 0.191 84 E C 2.080 178.651 176.600 -0.047 0.000 0.987 84 E CA 1.521 57.893 56.400 -0.046 0.000 0.799 84 E CB -0.772 28.909 29.700 -0.031 0.000 0.752 84 E HN 0.234 nan 8.360 nan 0.000 0.449 85 G N 0.878 109.653 108.800 -0.043 0.000 2.446 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 85 G C 1.532 176.393 174.900 -0.065 0.000 1.168 85 G CA 1.018 46.100 45.100 -0.029 0.000 0.771 85 G HN 0.348 nan 8.290 nan 0.000 0.551 86 L N 1.119 122.267 121.223 -0.126 0.000 2.012 86 L HA -0.041 4.299 4.340 0.000 0.000 0.210 86 L C 2.925 179.714 176.870 -0.136 0.000 1.073 86 L CA 2.718 57.442 54.840 -0.192 0.000 0.748 86 L CB -0.935 40.890 42.059 -0.389 0.000 0.891 86 L HN 0.189 nan 8.230 nan 0.000 0.431 87 K N -0.411 119.920 120.400 -0.115 0.000 2.020 87 K HA -0.216 4.105 4.320 0.000 0.000 0.212 87 K C 2.352 178.925 176.600 -0.046 0.000 1.050 87 K CA 2.124 58.367 56.287 -0.074 0.000 0.929 87 K CB -0.445 32.020 32.500 -0.059 0.000 0.714 87 K HN 0.578 nan 8.250 nan 0.000 0.443 88 R N -0.299 120.178 120.500 -0.038 0.000 2.081 88 R HA -0.072 4.268 4.340 0.000 0.000 0.235 88 R C 2.607 178.899 176.300 -0.014 0.000 1.131 88 R CA 1.819 57.908 56.100 -0.019 0.000 0.960 88 R CB -0.311 29.983 30.300 -0.010 0.000 0.856 88 R HN 0.341 nan 8.270 nan 0.000 0.436 89 E N 0.773 120.957 120.200 -0.026 0.000 2.152 89 E HA -0.047 4.303 4.350 0.000 0.000 0.192 89 E C 1.813 178.406 176.600 -0.011 0.000 0.983 89 E CA 0.720 57.108 56.400 -0.020 0.000 0.818 89 E CB 0.014 29.684 29.700 -0.050 0.000 0.758 89 E HN 0.211 nan 8.360 nan 0.000 0.467 90 L N 0.282 121.490 121.223 -0.024 0.000 2.056 90 L HA -0.128 4.212 4.340 0.000 0.000 0.207 90 L C 2.547 179.423 176.870 0.009 0.000 1.078 90 L CA 1.597 56.434 54.840 -0.005 0.000 0.749 90 L CB -0.393 41.652 42.059 -0.022 0.000 0.901 90 L HN 0.266 nan 8.230 nan 0.000 0.433 91 E N 0.308 120.509 120.200 0.001 0.000 2.106 91 E HA -0.249 4.101 4.350 0.000 0.000 0.192 91 E C 2.020 178.630 176.600 0.017 0.000 0.984 91 E CA 0.962 57.366 56.400 0.007 0.000 0.806 91 E CB 0.149 29.849 29.700 -0.000 0.000 0.750 91 E HN 0.416 nan 8.360 nan 0.000 0.458 92 E N 0.012 120.223 120.200 0.019 0.000 2.106 92 E HA -0.186 4.164 4.350 0.000 0.000 0.192 92 E C 1.752 178.380 176.600 0.045 0.000 0.984 92 E CA 1.158 57.575 56.400 0.028 0.000 0.806 92 E CB 0.187 29.902 29.700 0.025 0.000 0.750 92 E HN 0.304 nan 8.360 nan 0.000 0.458 93 E N -0.632 119.598 120.200 0.050 0.000 2.216 93 E HA 0.026 4.376 4.350 0.000 0.000 0.192 93 E C 1.905 178.553 176.600 0.080 0.000 0.973 93 E CA 0.262 56.706 56.400 0.074 0.000 0.851 93 E CB 0.428 30.177 29.700 0.082 0.000 0.804 93 E HN 0.218 nan 8.360 nan 0.000 0.477 94 L N -0.787 120.472 121.223 0.061 0.000 2.425 94 L HA 0.308 4.648 4.340 0.000 0.000 0.215 94 L C 1.007 177.900 176.870 0.037 0.000 1.065 94 L CA 0.322 55.196 54.840 0.056 0.000 0.842 94 L CB 0.453 42.543 42.059 0.052 0.000 1.033 94 L HN 0.146 nan 8.230 nan 0.000 0.474 95 G N -0.252 108.566 108.800 0.029 0.000 2.462 95 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 95 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 95 G C -2.563 172.342 174.900 0.009 0.000 1.295 95 G CA -0.577 44.533 45.100 0.017 0.000 0.941 95 G HN -0.169 nan 8.290 nan 0.000 0.554 96 P HA -0.013 nan 4.420 nan 0.000 0.218 96 P C 2.195 179.494 177.300 -0.002 0.000 1.148 96 P CA 2.646 65.747 63.100 0.000 0.000 0.822 96 P CB -0.045 31.654 31.700 -0.002 0.000 0.784 97 A N -0.395 122.424 122.820 -0.002 0.000 2.084 97 A HA -0.174 4.146 4.320 0.000 0.000 0.221 97 A C 1.974 179.556 177.584 -0.003 0.000 1.161 97 A CA 1.254 53.289 52.037 -0.003 0.000 0.653 97 A CB -1.439 17.560 19.000 -0.003 0.000 0.802 97 A HN 0.131 nan 8.150 nan 0.000 0.457 98 L N -1.327 119.895 121.223 -0.001 0.000 2.478 98 L HA -0.061 4.279 4.340 0.000 0.000 0.223 98 L C 2.816 179.681 176.870 -0.008 0.000 1.140 98 L CA 1.248 56.086 54.840 -0.004 0.000 0.842 98 L CB -1.373 40.685 42.059 -0.002 0.000 0.953 98 L HN 0.484 nan 8.230 nan 0.000 0.452 99 A N 0.384 123.200 122.820 -0.007 0.000 2.076 99 A HA -0.183 4.138 4.320 0.000 0.000 0.220 99 A C 2.145 179.723 177.584 -0.009 0.000 1.160 99 A CA 2.005 54.037 52.037 -0.008 0.000 0.653 99 A CB -0.635 18.361 19.000 -0.006 0.000 0.801 99 A HN 0.509 nan 8.150 nan 0.000 0.455 100 T N -3.307 111.241 114.554 -0.008 0.000 3.144 100 T HA 0.374 4.724 4.350 0.000 0.000 0.249 100 T C 0.025 174.718 174.700 -0.011 0.000 1.089 100 T CA 0.169 62.264 62.100 -0.009 0.000 0.989 100 T CB -0.260 68.602 68.868 -0.009 0.000 0.992 100 T HN 0.012 nan 8.240 nan 0.000 0.540 101 V N 1.577 121.483 119.914 -0.013 0.000 2.376 101 V HA 0.709 4.829 4.120 0.000 0.000 0.287 101 V C 0.058 176.141 176.094 -0.017 0.000 1.015 101 V CA -0.834 61.456 62.300 -0.015 0.000 0.834 101 V CB 0.735 32.548 31.823 -0.015 0.000 1.001 101 V HN 0.559 nan 8.190 nan 0.000 0.428 102 E N 4.312 124.504 120.200 -0.015 0.000 2.014 102 E HA 0.554 4.904 4.350 0.000 0.000 0.275 102 E C -0.540 176.056 176.600 -0.006 0.000 0.997 102 E CA -0.417 55.976 56.400 -0.012 0.000 0.804 102 E CB 1.430 31.126 29.700 -0.007 0.000 1.090 102 E HN 0.589 nan 8.360 nan 0.000 0.401 103 V N 3.775 123.679 119.914 -0.016 0.000 2.353 103 V HA 0.468 4.588 4.120 0.000 0.000 0.264 103 V C 1.004 177.118 176.094 0.033 0.000 1.049 103 V CA 0.034 62.336 62.300 0.003 0.000 0.896 103 V CB 0.354 32.146 31.823 -0.052 0.000 1.025 103 V HN 0.901 nan 8.190 nan 0.000 0.475 104 T N 0.996 115.599 114.554 0.082 0.000 2.892 104 T HA 0.356 4.706 4.350 0.000 0.000 0.280 104 T C 0.959 175.761 174.700 0.171 0.000 1.004 104 T CA -0.461 61.692 62.100 0.088 0.000 0.950 104 T CB 1.265 70.163 68.868 0.050 0.000 1.309 104 T HN 0.569 nan 8.240 nan 0.000 0.592 105 E N 0.181 120.449 120.200 0.115 0.000 2.204 105 E HA -0.121 4.230 4.350 0.000 0.000 0.195 105 E C 1.453 178.108 176.600 0.092 0.000 0.990 105 E CA 1.294 57.754 56.400 0.100 0.000 0.821 105 E CB -0.255 29.452 29.700 0.013 0.000 0.750 105 E HN 0.638 nan 8.360 nan 0.000 0.477 106 D N 1.185 121.629 120.400 0.074 0.000 2.218 106 D HA -0.131 4.510 4.640 0.000 0.000 0.204 106 D C 1.196 177.533 176.300 0.062 0.000 0.976 106 D CA 0.928 54.962 54.000 0.057 0.000 0.853 106 D CB -0.113 40.711 40.800 0.039 0.000 0.939 106 D HN 0.125 nan 8.370 nan 0.000 0.481 107 D N -0.786 119.673 120.400 0.100 0.000 2.323 107 D HA -0.086 4.555 4.640 0.000 0.000 0.209 107 D C 0.459 176.741 176.300 -0.030 0.000 0.973 107 D CA 0.020 54.075 54.000 0.092 0.000 0.874 107 D CB -0.241 40.669 40.800 0.184 0.000 0.930 107 D HN 0.309 nan 8.370 nan 0.000 0.521 108 Y N 1.567 121.690 120.300 -0.295 0.000 2.597 108 Y HA -0.011 4.539 4.550 0.000 0.000 0.336 108 Y C 1.188 176.862 175.900 -0.378 0.000 1.216 108 Y CA 0.371 58.023 58.100 -0.748 0.000 1.463 108 Y CB 0.631 38.691 38.460 -0.667 0.000 1.303 108 Y HN -0.366 nan 8.280 nan 0.000 0.576 109 R N 2.006 121.731 120.500 -1.292 0.000 2.411 109 R HA 0.290 4.631 4.340 0.000 0.000 0.176 109 R C -0.465 175.307 176.300 -0.880 0.000 1.072 109 R CA 0.935 56.591 56.100 -0.740 0.000 1.132 109 R CB -0.259 29.845 30.300 -0.327 0.000 1.203 109 R HN 0.757 nan 8.270 nan 0.000 0.537 110 S N -1.827 113.309 115.700 -0.940 0.000 2.656 110 S HA 0.789 5.259 4.470 0.000 0.000 0.273 110 S C -1.095 173.399 174.600 -0.177 0.000 1.168 110 S CA -0.713 57.205 58.200 -0.470 0.000 0.817 110 S CB 2.242 65.187 63.200 -0.426 0.000 1.146 110 S HN -0.050 nan 8.310 nan 0.000 0.475 111 S N 0.747 116.454 115.700 0.012 0.000 2.572 111 S HA 0.616 5.087 4.470 0.000 0.000 0.274 111 S C -1.584 172.993 174.600 -0.037 0.000 1.150 111 S CA -0.685 57.558 58.200 0.071 0.000 0.944 111 S CB 1.701 65.056 63.200 0.259 0.000 1.071 111 S HN 0.686 nan 8.310 nan 0.000 0.479 112 Q N 1.064 120.812 119.800 -0.087 0.000 2.348 112 Q HA 0.826 5.166 4.340 0.000 0.000 0.271 112 Q C -0.935 175.011 176.000 -0.089 0.000 1.067 112 Q CA -0.782 54.971 55.803 -0.083 0.000 0.839 112 Q CB 2.237 30.921 28.738 -0.090 0.000 1.354 112 Q HN 0.435 nan 8.270 nan 0.000 0.447 113 V N 1.482 121.355 119.914 -0.067 0.000 2.962 113 V HA 0.900 5.021 4.120 0.000 0.000 0.313 113 V C -1.691 174.400 176.094 -0.004 0.000 1.099 113 V CA -0.648 61.615 62.300 -0.061 0.000 0.971 113 V CB 1.973 33.722 31.823 -0.123 0.000 1.028 113 V HN 0.882 nan 8.190 nan 0.000 0.430 114 R N 2.820 123.350 120.500 0.050 0.000 2.710 114 R HA 0.699 5.039 4.340 0.000 0.000 0.270 114 R C -1.039 175.304 176.300 0.071 0.000 1.021 114 R CA -0.766 55.368 56.100 0.057 0.000 0.889 114 R CB 1.707 32.032 30.300 0.043 0.000 1.243 114 R HN 0.413 nan 8.270 nan 0.000 0.464 115 E N -0.139 120.039 120.200 -0.037 0.000 2.490 115 E HA 0.234 4.585 4.350 0.000 0.000 0.209 115 E C -0.599 175.682 176.600 -0.533 0.000 0.971 115 E CA 0.227 56.467 56.400 -0.267 0.000 0.988 115 E CB 0.517 30.012 29.700 -0.341 0.000 1.029 115 E HN 0.379 nan 8.360 nan 0.000 0.496 116 H N -0.401 118.681 119.070 0.019 0.000 2.600 116 H HA 0.195 4.751 4.556 0.000 0.000 0.357 116 H C -1.692 173.644 175.328 0.014 0.000 1.106 116 H CA -1.726 54.327 56.048 0.008 0.000 1.193 116 H CB 1.752 31.517 29.762 0.006 0.000 1.594 116 H HN -0.080 nan 8.280 nan 0.000 0.526 117 P HA -0.058 nan 4.420 nan 0.000 0.221 117 P C 0.423 177.753 177.300 0.049 0.000 1.150 117 P CA 0.922 64.096 63.100 0.123 0.000 0.800 117 P CB 0.725 32.470 31.700 0.076 0.000 0.787 118 Q N -0.365 119.433 119.800 -0.004 0.000 2.397 118 Q HA 0.622 4.962 4.340 0.000 0.000 0.275 118 Q C 0.136 176.072 176.000 -0.106 0.000 1.090 118 Q CA -0.514 55.248 55.803 -0.069 0.000 0.809 118 Q CB 0.879 29.591 28.738 -0.044 0.000 1.362 118 Q HN 0.312 nan 8.270 nan 0.000 0.431 122 T N 0.533 114.990 114.554 -0.162 0.000 2.797 122 T HA 0.721 5.071 4.350 0.000 0.000 0.279 122 T C -0.658 173.960 174.700 -0.136 0.000 0.991 122 T CA -0.669 61.396 62.100 -0.059 0.000 0.979 122 T CB 1.302 70.191 68.868 0.035 0.000 0.943 122 T HN 0.656 nan 8.240 nan 0.000 0.444 123 H N 2.428 121.692 119.070 0.322 0.000 2.472 123 H HA 0.463 5.019 4.556 0.000 0.000 0.338 123 H C -1.373 174.209 175.328 0.423 0.000 1.133 123 H CA -0.822 55.446 56.048 0.367 0.000 1.216 123 H CB 1.821 31.898 29.762 0.525 0.000 1.497 123 H HN 0.719 nan 8.280 nan 0.000 0.500 124 F N 2.827 122.842 119.950 0.109 0.000 2.507 124 F HA 0.340 4.867 4.527 0.000 0.000 0.325 124 F C -1.392 174.353 175.800 -0.093 0.000 1.116 124 F CA -0.760 57.251 58.000 0.018 0.000 0.930 124 F CB 1.070 39.957 39.000 -0.189 0.000 1.146 124 F HN 0.367 nan 8.300 nan 0.000 0.447 125 Y N 5.564 125.520 120.300 -0.574 0.000 2.549 125 Y HA 0.690 5.240 4.550 0.001 0.000 0.339 125 Y C -0.448 174.955 175.900 -0.829 0.000 1.053 125 Y CA -1.348 56.445 58.100 -0.512 0.000 1.105 125 Y CB 1.883 40.229 38.460 -0.191 0.000 1.258 125 Y HN 0.333 nan 8.280 nan 0.000 0.478 126 I N 2.287 122.649 120.570 -0.346 0.000 2.534 126 I HA 0.374 4.544 4.170 0.000 0.000 0.288 126 I C -0.985 175.137 176.117 0.007 0.000 1.077 126 I CA -0.798 60.369 61.300 -0.221 0.000 1.051 126 I CB 2.075 39.946 38.000 -0.215 0.000 1.234 126 I HN 0.419 nan 8.210 nan 0.000 0.425 127 K N 6.088 126.535 120.400 0.078 0.000 2.578 127 K HA 0.337 4.657 4.320 0.000 0.000 0.250 127 K C -0.885 175.584 176.600 -0.219 0.000 0.955 127 K CA -0.557 55.734 56.287 0.006 0.000 0.825 127 K CB 1.981 34.478 32.500 -0.005 0.000 1.151 127 K HN 0.605 nan 8.250 nan 0.000 0.432 128 E N 5.074 125.079 120.200 -0.325 0.000 2.338 128 E HA 0.242 4.592 4.350 0.000 0.000 0.272 128 E C -0.877 175.545 176.600 -0.297 0.000 1.029 128 E CA -0.299 55.721 56.400 -0.632 0.000 0.872 128 E CB 0.685 30.192 29.700 -0.322 0.000 1.015 128 E HN 0.461 nan 8.360 nan 0.000 0.417 129 L N 2.798 123.855 121.223 -0.277 0.000 2.257 129 L HA 0.487 4.827 4.340 0.000 0.000 0.257 129 L C -0.068 176.744 176.870 -0.096 0.000 1.033 129 L CA -1.333 53.425 54.840 -0.136 0.000 0.835 129 L CB 1.690 43.690 42.059 -0.099 0.000 1.398 129 L HN 0.410 nan 8.230 nan 0.000 0.429 130 K N 0.823 121.189 120.400 -0.057 0.000 2.270 130 K HA 0.116 4.436 4.320 0.000 0.000 0.276 130 K C 0.717 177.301 176.600 -0.028 0.000 1.023 130 K CA -0.378 55.887 56.287 -0.036 0.000 0.955 130 K CB 1.507 33.992 32.500 -0.025 0.000 0.975 130 K HN 0.359 nan 8.250 nan 0.000 0.471 131 L N 3.977 125.190 121.223 -0.017 0.000 1.997 131 L HA -0.298 4.042 4.340 0.000 0.000 0.216 131 L C 2.056 178.923 176.870 -0.006 0.000 1.074 131 L CA 2.268 57.103 54.840 -0.007 0.000 0.763 131 L CB -0.706 41.352 42.059 -0.001 0.000 0.890 131 L HN 0.784 nan 8.230 nan 0.000 0.434 132 E N -0.950 119.246 120.200 -0.007 0.000 2.219 132 E HA -0.250 4.100 4.350 0.000 0.000 0.198 132 E C 1.793 178.389 176.600 -0.007 0.000 0.998 132 E CA 1.769 58.165 56.400 -0.006 0.000 0.818 132 E CB -0.633 29.063 29.700 -0.006 0.000 0.741 132 E HN 0.675 nan 8.360 nan 0.000 0.477 133 E N 0.503 120.696 120.200 -0.012 0.000 2.028 133 E HA -0.135 4.215 4.350 0.000 0.000 0.191 133 E C 2.094 178.690 176.600 -0.007 0.000 0.988 133 E CA 1.147 57.539 56.400 -0.013 0.000 0.799 133 E CB -0.133 29.555 29.700 -0.021 0.000 0.755 133 E HN 0.261 nan 8.360 nan 0.000 0.447 134 I N 1.591 122.157 120.570 -0.006 0.000 2.151 134 I HA -0.281 3.889 4.170 0.000 0.000 0.243 134 I C 2.166 178.288 176.117 0.008 0.000 1.080 134 I CA 1.649 62.953 61.300 0.006 0.000 1.339 134 I CB -0.910 37.097 38.000 0.011 0.000 1.039 134 I HN 0.188 nan 8.210 nan 0.000 0.409 135 E N 0.073 120.275 120.200 0.004 0.000 2.110 135 E HA -0.250 4.100 4.350 0.000 0.000 0.193 135 E C 2.301 178.901 176.600 -0.000 0.000 0.988 135 E CA 1.049 57.450 56.400 0.003 0.000 0.804 135 E CB -0.149 29.551 29.700 0.001 0.000 0.745 135 E HN 0.333 nan 8.360 nan 0.000 0.458 136 R N 0.853 121.351 120.500 -0.002 0.000 2.092 136 R HA -0.103 4.237 4.340 0.000 0.000 0.231 136 R C 2.168 178.466 176.300 -0.003 0.000 1.119 136 R CA 1.040 57.137 56.100 -0.004 0.000 0.970 136 R CB -0.132 30.165 30.300 -0.005 0.000 0.864 136 R HN 0.143 nan 8.270 nan 0.000 0.440 137 I N 0.574 121.145 120.570 0.002 0.000 2.179 137 I HA -0.269 3.901 4.170 0.000 0.000 0.242 137 I C 2.073 178.194 176.117 0.006 0.000 1.088 137 I CA 1.617 62.922 61.300 0.007 0.000 1.357 137 I CB -0.339 37.671 38.000 0.016 0.000 1.051 137 I HN 0.346 nan 8.210 nan 0.000 0.409 138 E N 0.840 121.045 120.200 0.008 0.000 2.077 138 E HA -0.205 4.145 4.350 0.000 0.000 0.193 138 E C 2.332 178.925 176.600 -0.012 0.000 0.989 138 E CA 1.281 57.685 56.400 0.006 0.000 0.800 138 E CB -0.163 29.544 29.700 0.011 0.000 0.746 138 E HN 0.500 nan 8.360 nan 0.000 0.452 139 A N 0.952 123.764 122.820 -0.013 0.000 1.972 139 A HA -0.212 4.108 4.320 0.000 0.000 0.219 139 A C 1.779 179.341 177.584 -0.037 0.000 1.169 139 A CA 1.464 53.487 52.037 -0.022 0.000 0.635 139 A CB -0.209 18.782 19.000 -0.015 0.000 0.810 139 A HN 0.141 nan 8.150 nan 0.000 0.446 140 E N -1.088 119.093 120.200 -0.031 0.000 2.472 140 E HA 0.307 4.657 4.350 0.000 0.000 0.196 140 E C 1.916 178.487 176.600 -0.049 0.000 1.033 140 E CA 0.339 56.717 56.400 -0.036 0.000 0.886 140 E CB 0.083 29.771 29.700 -0.020 0.000 0.944 140 E HN 0.584 nan 8.360 nan 0.000 0.492 141 A N 1.007 123.797 122.820 -0.050 0.000 1.940 141 A HA -0.179 4.141 4.320 0.000 0.000 0.219 141 A C 2.399 179.893 177.584 -0.151 0.000 1.176 141 A CA 1.579 53.589 52.037 -0.046 0.000 0.631 141 A CB -0.911 18.086 19.000 -0.005 0.000 0.814 141 A HN 0.273 nan 8.150 nan 0.000 0.446 142 V N -1.594 118.137 119.914 -0.305 0.000 2.688 142 V HA -0.194 3.926 4.120 0.000 0.000 0.256 142 V C 1.171 177.096 176.094 -0.282 0.000 1.084 142 V CA 2.246 64.173 62.300 -0.622 0.000 1.103 142 V CB -0.963 30.589 31.823 -0.453 0.000 0.688 142 V HN 0.546 nan 8.190 nan 0.000 0.480 143 N N 1.301 119.928 118.700 -0.121 0.000 2.336 143 N HA 0.350 5.090 4.740 0.000 0.000 0.189 143 N C 0.753 176.265 175.510 0.003 0.000 1.113 143 N CA 0.760 53.786 53.050 -0.039 0.000 0.858 143 N CB 0.376 38.846 38.487 -0.028 0.000 0.970 143 N HN 0.702 nan 8.380 nan 0.000 0.471 144 A N 1.203 124.036 122.820 0.022 0.000 2.445 144 A HA 0.053 4.373 4.320 0.000 0.000 0.242 144 A C 1.561 179.189 177.584 0.074 0.000 1.075 144 A CA -0.286 51.783 52.037 0.054 0.000 0.777 144 A CB 0.633 19.678 19.000 0.075 0.000 1.013 144 A HN 0.196 nan 8.150 nan 0.000 0.493 145 K N 0.288 120.720 120.400 0.053 0.000 2.074 145 K HA -0.200 4.120 4.320 0.000 0.000 0.209 145 K C 0.367 177.002 176.600 0.059 0.000 1.048 145 K CA 2.169 58.484 56.287 0.047 0.000 0.926 145 K CB -0.050 32.468 32.500 0.031 0.000 0.713 145 K HN 0.748 nan 8.250 nan 0.000 0.444 146 D N -0.142 120.300 120.400 0.070 0.000 2.340 146 D HA -0.048 4.592 4.640 0.000 0.000 0.220 146 D C -0.273 176.081 176.300 0.090 0.000 1.039 146 D CA 0.187 54.227 54.000 0.067 0.000 0.866 146 D CB -0.173 40.666 40.800 0.065 0.000 0.913 146 D HN 0.310 nan 8.370 nan 0.000 0.523 147 H N -0.114 118.974 119.070 0.032 0.000 3.004 147 H HA 0.262 4.818 4.556 -0.000 0.000 0.316 147 H C 1.522 176.870 175.328 0.032 0.000 1.014 147 H CA 1.304 57.372 56.048 0.034 0.000 1.454 147 H CB 0.358 30.136 29.762 0.027 0.000 1.472 147 H HN 0.191 nan 8.280 nan 0.000 0.571 148 G N 3.285 111.730 108.800 -0.592 0.000 2.184 148 G HA2 -0.276 3.685 3.960 0.000 0.000 0.264 148 G HA3 -0.276 3.685 3.960 0.000 0.000 0.264 148 G C 0.282 175.102 174.900 -0.133 0.000 0.975 148 G CA 0.808 45.678 45.100 -0.383 0.000 0.642 148 G HN 0.562 nan 8.290 nan 0.000 0.536 149 L N -1.579 119.600 121.223 -0.073 0.000 3.073 149 L HA 0.449 4.789 4.340 0.000 0.000 0.194 149 L C 2.283 179.173 176.870 0.033 0.000 1.355 149 L CA 0.076 54.901 54.840 -0.025 0.000 2.306 149 L CB -0.664 41.377 42.059 -0.031 0.000 2.239 149 L HN 0.038 nan 8.230 nan 0.000 0.978 150 E N 0.107 120.327 120.200 0.033 0.000 2.153 150 E HA -0.087 4.263 4.350 0.000 0.000 0.194 150 E C -0.185 176.569 176.600 0.256 0.000 0.988 150 E CA 0.831 57.332 56.400 0.168 0.000 0.811 150 E CB 0.276 30.036 29.700 0.101 0.000 0.746 150 E HN 0.091 nan 8.360 nan 0.000 0.466 151 V N 1.868 121.859 119.914 0.128 0.000 2.347 151 V HA 0.082 4.202 4.120 0.000 0.000 0.280 151 V C 0.646 176.752 176.094 0.021 0.000 1.021 151 V CA -0.220 62.141 62.300 0.100 0.000 0.847 151 V CB 1.577 33.472 31.823 0.120 0.000 0.990 151 V HN 0.182 nan 8.190 nan 0.000 0.444 152 M N 2.792 122.401 119.600 0.014 0.000 2.509 152 M HA 0.359 4.840 4.480 0.000 0.000 0.250 152 M C 0.813 177.105 176.300 -0.014 0.000 1.132 152 M CA 0.512 55.786 55.300 -0.043 0.000 1.080 152 M CB 0.433 33.019 32.600 -0.025 0.000 1.408 152 M HN 0.867 nan 8.290 nan 0.000 0.484 153 G N 0.465 109.299 108.800 0.057 0.000 2.376 153 G HA2 0.307 4.267 3.960 0.000 0.000 0.302 153 G HA3 0.307 4.267 3.960 0.000 0.000 0.302 153 G C -1.478 173.477 174.900 0.091 0.000 1.586 153 G CA -0.976 44.193 45.100 0.115 0.000 0.907 153 G HN 0.067 nan 8.290 nan 0.000 0.655 154 L N 0.701 121.982 121.223 0.097 0.000 2.375 154 L HA 0.708 5.049 4.340 0.000 0.000 0.271 154 L C 0.108 177.012 176.870 0.057 0.000 1.107 154 L CA -0.641 54.244 54.840 0.074 0.000 0.806 154 L CB 1.448 43.550 42.059 0.071 0.000 1.146 154 L HN 0.461 nan 8.230 nan 0.000 0.447 155 I N 1.506 122.108 120.570 0.053 0.000 2.769 155 I HA 0.373 4.543 4.170 0.000 0.000 0.298 155 I C -0.540 175.591 176.117 0.023 0.000 1.128 155 I CA -0.530 60.796 61.300 0.042 0.000 1.031 155 I CB 2.666 40.704 38.000 0.062 0.000 1.235 155 I HN 0.533 nan 8.210 nan 0.000 0.423 156 R N 3.855 124.344 120.500 -0.017 0.000 2.407 156 R HA 0.611 4.951 4.340 0.000 0.000 0.303 156 R C -1.197 174.975 176.300 -0.213 0.000 0.981 156 R CA -0.920 55.143 56.100 -0.060 0.000 0.905 156 R CB 1.850 32.127 30.300 -0.038 0.000 1.099 156 R HN 0.251 nan 8.270 nan 0.000 0.459 157 V N 4.758 124.506 119.914 -0.276 0.000 2.455 157 V HA 0.133 4.253 4.120 0.000 0.000 0.273 157 V C -1.963 173.824 176.094 -0.512 0.000 1.045 157 V CA -1.644 60.289 62.300 -0.612 0.000 0.976 157 V CB 0.767 32.349 31.823 -0.402 0.000 0.993 157 V HN 0.614 nan 8.190 nan 0.000 0.475 158 P HA 0.192 nan 4.420 nan 0.000 0.266 158 P C 0.540 177.433 177.300 -0.680 0.000 1.215 158 P CA 0.064 62.738 63.100 -0.711 0.000 0.763 158 P CB 0.539 31.791 31.700 -0.746 0.000 0.806 159 L N 2.278 123.160 121.223 -0.567 0.000 2.529 159 L HA 0.090 4.430 4.340 0.000 0.000 0.223 159 L C 0.617 177.343 176.870 -0.241 0.000 1.113 159 L CA 0.014 54.679 54.840 -0.292 0.000 0.861 159 L CB -0.468 41.534 42.059 -0.094 0.000 1.012 159 L HN 0.403 nan 8.230 nan 0.000 0.461 160 Y N -1.671 118.611 120.300 -0.030 0.000 2.354 160 Y HA 0.542 5.092 4.550 0.000 0.000 0.322 160 Y C 0.242 176.148 175.900 0.010 0.000 1.253 160 Y CA -1.388 56.706 58.100 -0.010 0.000 1.272 160 Y CB -0.046 38.404 38.460 -0.017 0.000 1.255 160 Y HN -0.275 nan 8.280 nan 0.000 0.500 161 T N 3.743 118.405 114.554 0.180 0.000 2.829 161 T HA 0.469 4.819 4.350 0.000 0.000 0.282 161 T C 0.120 174.952 174.700 0.219 0.000 0.990 161 T CA -0.693 61.504 62.100 0.161 0.000 1.028 161 T CB 0.666 69.591 68.868 0.095 0.000 0.951 161 T HN 0.539 nan 8.240 nan 0.000 0.460 162 L N 2.196 123.552 121.223 0.221 0.000 2.490 162 L HA 0.425 4.765 4.340 0.000 0.000 0.245 162 L C 2.034 178.976 176.870 0.120 0.000 1.185 162 L CA -0.698 54.252 54.840 0.183 0.000 0.813 162 L CB 0.437 42.617 42.059 0.201 0.000 1.233 162 L HN 0.605 nan 8.230 nan 0.000 0.489 163 R N 0.288 120.846 120.500 0.097 0.000 2.280 163 R HA -0.110 4.230 4.340 0.000 0.000 0.207 163 R C 0.888 177.224 176.300 0.060 0.000 1.043 163 R CA 0.882 57.022 56.100 0.068 0.000 1.006 163 R CB -0.221 30.110 30.300 0.051 0.000 0.885 163 R HN 0.678 nan 8.270 nan 0.000 0.467 164 D N -0.218 120.224 120.400 0.070 0.000 2.340 164 D HA -0.035 4.605 4.640 0.000 0.000 0.220 164 D C 0.998 177.339 176.300 0.068 0.000 1.039 164 D CA 0.780 54.817 54.000 0.062 0.000 0.866 164 D CB -0.061 40.775 40.800 0.061 0.000 0.913 164 D HN 0.108 nan 8.370 nan 0.000 0.523 165 R N -1.358 119.187 120.500 0.075 0.000 3.954 165 R HA -0.170 4.170 4.340 0.000 0.000 0.422 165 R C 1.094 177.445 176.300 0.085 0.000 1.091 165 R CA 1.455 57.599 56.100 0.074 0.000 1.168 165 R CB -3.055 27.281 30.300 0.060 0.000 1.752 165 R HN 0.339 nan 8.270 nan 0.000 0.547 166 V N -1.518 118.452 119.914 0.093 0.000 3.161 166 V HA 0.461 4.581 4.120 0.000 0.000 0.221 166 V C 1.903 178.058 176.094 0.102 0.000 1.296 166 V CA 0.411 62.770 62.300 0.098 0.000 1.306 166 V CB 0.114 31.990 31.823 0.089 0.000 1.171 166 V HN 1.208 nan 8.190 nan 0.000 0.513 167 G N 0.244 109.110 108.800 0.111 0.000 2.287 167 G HA2 0.406 4.366 3.960 0.000 0.000 0.235 167 G HA3 0.406 4.366 3.960 0.000 0.000 0.235 167 G C 0.660 175.651 174.900 0.151 0.000 1.258 167 G CA 1.247 46.428 45.100 0.135 0.000 0.884 167 G HN 1.239 nan 8.290 nan 0.000 0.518 168 G N 1.357 110.226 108.800 0.115 0.000 2.460 168 G HA2 -0.012 3.948 3.960 0.000 0.000 0.207 168 G HA3 -0.012 3.948 3.960 0.000 0.000 0.207 168 G C 0.877 175.736 174.900 -0.069 0.000 1.170 168 G CA 0.310 45.379 45.100 -0.052 0.000 1.151 168 G HN 1.450 nan 8.290 nan 0.000 0.575 169 L N 2.698 123.827 121.223 -0.157 0.000 2.013 169 L HA 0.081 4.422 4.340 0.000 0.000 0.212 169 L C 0.475 177.414 176.870 0.115 0.000 1.073 169 L CA 3.797 58.625 54.840 -0.021 0.000 0.753 169 L CB -1.376 40.644 42.059 -0.064 0.000 0.890 169 L HN 0.458 nan 8.230 nan 0.000 0.432 170 P HA -0.172 nan 4.420 nan 0.000 0.214 170 P C 1.570 178.940 177.300 0.117 0.000 1.163 170 P CA 2.239 65.396 63.100 0.095 0.000 0.883 170 P CB -0.261 31.491 31.700 0.086 0.000 0.788 171 A N -1.136 121.756 122.820 0.119 0.000 1.933 171 A HA -0.199 4.121 4.320 0.000 0.000 0.218 171 A C 2.166 179.829 177.584 0.132 0.000 1.175 171 A CA 1.435 53.536 52.037 0.107 0.000 0.628 171 A CB -1.919 17.140 19.000 0.099 0.000 0.814 171 A HN 0.193 nan 8.150 nan 0.000 0.444 172 F N 0.349 120.317 119.950 0.029 0.000 2.171 172 F HA 0.035 4.562 4.527 0.000 0.000 0.300 172 F C 0.913 176.808 175.800 0.159 0.000 1.090 172 F CA 0.598 58.627 58.000 0.050 0.000 1.293 172 F CB -0.124 38.887 39.000 0.018 0.000 1.013 172 F HN 0.091 nan 8.300 nan 0.000 0.486 176 N N 0.886 119.316 118.700 -0.450 0.000 2.439 176 N HA 0.405 5.145 4.740 0.000 0.000 0.249 176 N C -1.469 173.785 175.510 -0.426 0.000 1.003 176 N CA 0.067 52.945 53.050 -0.287 0.000 0.942 176 N CB -0.211 38.153 38.487 -0.204 0.000 1.115 176 N HN 0.292 nan 8.380 nan 0.000 0.505 177 F N 2.454 122.294 119.950 -0.183 0.000 2.458 177 F HA 0.475 5.003 4.527 0.000 0.000 0.330 177 F C 0.727 176.432 175.800 -0.157 0.000 1.082 177 F CA -1.064 56.821 58.000 -0.190 0.000 0.995 177 F CB 1.029 39.914 39.000 -0.192 0.000 1.170 177 F HN 0.268 nan 8.300 nan 0.000 0.478 178 I N 1.926 122.500 120.570 0.007 0.000 2.472 178 I HA 0.544 4.714 4.170 0.000 0.000 0.290 178 I C 0.843 176.940 176.117 -0.033 0.000 1.016 178 I CA 0.663 61.934 61.300 -0.047 0.000 1.348 178 I CB 0.581 38.516 38.000 -0.107 0.000 1.417 178 I HN 0.796 nan 8.210 nan 0.000 0.521 179 G N 5.889 114.667 108.800 -0.036 0.000 2.685 179 G HA2 -0.440 3.520 3.960 0.000 0.000 0.329 179 G HA3 -0.440 3.520 3.960 0.000 0.000 0.329 179 G C 0.642 175.513 174.900 -0.049 0.000 1.271 179 G CA 0.970 46.046 45.100 -0.039 0.000 1.003 179 G HN 0.767 nan 8.290 nan 0.000 0.549 180 N N 1.000 119.655 118.700 -0.075 0.000 2.273 180 N HA 0.320 5.060 4.740 0.000 0.000 0.231 180 N C 2.043 177.480 175.510 -0.122 0.000 1.134 180 N CA 1.264 54.253 53.050 -0.101 0.000 0.856 180 N CB 0.199 38.618 38.487 -0.112 0.000 1.068 180 N HN 0.636 nan 8.380 nan 0.000 0.510 181 S N -0.383 115.276 115.700 -0.068 0.000 2.368 181 S HA -0.186 4.284 4.470 0.000 0.000 0.225 181 S C 1.912 176.475 174.600 -0.063 0.000 1.030 181 S CA 0.931 59.148 58.200 0.028 0.000 0.999 181 S CB -0.197 63.035 63.200 0.053 0.000 0.844 181 S HN 0.305 nan 8.310 nan 0.000 0.459 182 K N 1.290 121.510 120.400 -0.300 0.000 2.074 182 K HA -0.120 4.200 4.320 0.000 0.000 0.209 182 K C 2.429 178.854 176.600 -0.291 0.000 1.048 182 K CA 1.600 57.522 56.287 -0.607 0.000 0.926 182 K CB -0.526 31.513 32.500 -0.769 0.000 0.713 182 K HN 0.457 nan 8.250 nan 0.000 0.444 183 S N -0.078 115.502 115.700 -0.200 0.000 2.406 183 S HA -0.122 4.348 4.470 0.000 0.000 0.228 183 S C 1.848 176.370 174.600 -0.130 0.000 1.020 183 S CA 0.969 59.085 58.200 -0.140 0.000 0.965 183 S CB -0.134 62.989 63.200 -0.129 0.000 0.798 183 S HN 0.419 nan 8.310 nan 0.000 0.488 184 Q N 0.101 119.760 119.800 -0.235 0.000 2.119 184 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 184 Q C 2.183 178.081 176.000 -0.170 0.000 0.972 184 Q CA 1.446 56.946 55.803 -0.506 0.000 0.847 184 Q CB -0.323 27.694 28.738 -1.202 0.000 0.903 184 Q HN 0.548 nan 8.270 nan 0.000 0.433 185 L N 0.385 121.664 121.223 0.093 0.000 2.056 185 L HA -0.117 4.224 4.340 0.000 0.000 0.207 185 L C 1.876 178.834 176.870 0.147 0.000 1.078 185 L CA 1.513 56.525 54.840 0.288 0.000 0.749 185 L CB -0.279 41.966 42.059 0.311 0.000 0.901 185 L HN 0.159 nan 8.230 nan 0.000 0.433 186 L N -1.451 119.805 121.223 0.056 0.000 2.083 186 L HA -0.229 4.111 4.340 0.000 0.000 0.209 186 L C 2.545 179.452 176.870 0.062 0.000 1.083 186 L CA 1.561 56.420 54.840 0.031 0.000 0.752 186 L CB -0.822 41.229 42.059 -0.013 0.000 0.899 186 L HN 0.418 nan 8.230 nan 0.000 0.433 187 Y N 0.833 121.114 120.300 -0.031 0.000 2.181 187 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 187 Y C 2.449 178.366 175.900 0.029 0.000 1.146 187 Y CA 1.414 59.508 58.100 -0.010 0.000 1.164 187 Y CB -0.204 38.242 38.460 -0.024 0.000 0.982 187 Y HN 0.081 nan 8.280 nan 0.000 0.515 188 A N 0.590 123.492 122.820 0.137 0.000 1.930 188 A HA -0.101 4.220 4.320 0.000 0.000 0.217 188 A C 2.253 179.781 177.584 -0.093 0.000 1.175 188 A CA 1.580 53.635 52.037 0.030 0.000 0.627 188 A CB -1.093 18.040 19.000 0.222 0.000 0.815 188 A HN 0.571 nan 8.150 nan 0.000 0.443 189 L N -1.072 120.130 121.223 -0.035 0.000 2.042 189 L HA -0.217 4.124 4.340 0.000 0.000 0.210 189 L C 2.913 179.723 176.870 -0.100 0.000 1.076 189 L CA 1.305 56.112 54.840 -0.056 0.000 0.749 189 L CB -0.561 41.486 42.059 -0.019 0.000 0.893 189 L HN 0.305 nan 8.230 nan 0.000 0.432 190 R N -0.500 119.918 120.500 -0.136 0.000 2.066 190 R HA -0.112 4.228 4.340 0.000 0.000 0.232 190 R C 2.580 178.747 176.300 -0.223 0.000 1.131 190 R CA 1.583 57.586 56.100 -0.163 0.000 0.955 190 R CB -0.772 29.427 30.300 -0.169 0.000 0.851 190 R HN 0.254 nan 8.270 nan 0.000 0.432 191 S N 0.791 116.272 115.700 -0.366 0.000 2.383 191 S HA -0.056 4.414 4.470 0.000 0.000 0.229 191 S C 1.818 176.290 174.600 -0.214 0.000 1.030 191 S CA 0.974 58.949 58.200 -0.375 0.000 1.002 191 S CB -0.034 62.817 63.200 -0.582 0.000 0.829 191 S HN 0.242 nan 8.310 nan 0.000 0.467 192 L N 0.738 121.847 121.223 -0.190 0.000 2.591 192 L HA 0.269 4.609 4.340 0.000 0.000 0.228 192 L C 0.645 177.456 176.870 -0.098 0.000 1.133 192 L CA 0.050 54.802 54.840 -0.147 0.000 0.880 192 L CB -0.082 41.854 42.059 -0.206 0.000 1.033 192 L HN 0.126 nan 8.230 nan 0.000 0.450 193 K N 0.052 120.393 120.400 -0.097 0.000 3.117 193 K HA -0.192 4.128 4.320 0.000 0.000 0.269 193 K C 0.762 177.333 176.600 -0.050 0.000 1.098 193 K CA 0.462 56.710 56.287 -0.066 0.000 0.785 193 K CB -1.761 30.710 32.500 -0.048 0.000 1.242 193 K HN 0.362 nan 8.250 nan 0.000 0.491 194 L N -0.964 120.226 121.223 -0.056 0.000 2.202 194 L HA 0.045 4.385 4.340 0.000 0.000 0.205 194 L C 0.631 177.485 176.870 -0.027 0.000 1.083 194 L CA 0.680 55.498 54.840 -0.038 0.000 0.790 194 L CB 0.172 42.204 42.059 -0.045 0.000 0.942 194 L HN 0.054 nan 8.230 nan 0.000 0.452 195 L N -1.057 120.146 121.223 -0.033 0.000 2.422 195 L HA 0.395 4.735 4.340 0.000 0.000 0.264 195 L C -0.207 176.646 176.870 -0.028 0.000 0.984 195 L CA -0.303 54.523 54.840 -0.023 0.000 0.819 195 L CB 2.002 44.049 42.059 -0.020 0.000 1.330 195 L HN -0.075 nan 8.230 nan 0.000 0.410 196 R N 0.672 121.160 120.500 -0.020 0.000 2.679 196 R HA 0.118 4.458 4.340 0.000 0.000 0.269 196 R C 0.665 176.953 176.300 -0.020 0.000 1.076 196 R CA -0.580 55.508 56.100 -0.020 0.000 1.160 196 R CB 0.605 30.897 30.300 -0.014 0.000 1.054 196 R HN 0.544 nan 8.270 nan 0.000 0.507 197 E N 1.694 121.881 120.200 -0.020 0.000 2.118 197 E HA -0.227 4.123 4.350 0.000 0.000 0.195 197 E C 1.180 177.772 176.600 -0.013 0.000 0.992 197 E CA 2.143 58.533 56.400 -0.018 0.000 0.804 197 E CB -0.064 29.627 29.700 -0.016 0.000 0.741 197 E HN 0.659 nan 8.360 nan 0.000 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Q CA 1.420 57.215 55.803 -0.014 0.000 0.847 201 Q CB -0.344 28.386 28.738 -0.014 0.000 0.903 201 Q HN 0.459 nan 8.270 nan 0.000 0.433 202 E N 0.527 120.721 120.200 -0.009 0.000 2.017 202 E HA -0.114 4.236 4.350 0.000 0.000 0.193 202 E C 2.022 178.621 176.600 -0.001 0.000 0.997 202 E CA 1.263 57.659 56.400 -0.007 0.000 0.804 202 E CB -0.456 29.244 29.700 -0.000 0.000 0.757 202 E HN 0.055 nan 8.360 nan 0.000 0.448 203 V N 0.884 120.802 119.914 0.006 0.000 2.317 203 V HA -0.301 3.819 4.120 0.000 0.000 0.251 203 V C 2.578 178.682 176.094 0.018 0.000 1.065 203 V CA 2.072 64.383 62.300 0.018 0.000 1.049 203 V CB -0.540 31.293 31.823 0.017 0.000 0.651 203 V HN 0.327 nan 8.190 nan 0.000 0.450 204 L N -0.156 121.068 121.223 0.002 0.000 2.093 204 L HA -0.178 4.162 4.340 0.000 0.000 0.208 204 L C 2.900 179.765 176.870 -0.008 0.000 1.085 204 L CA 2.025 56.863 54.840 -0.004 0.000 0.755 204 L CB -0.886 41.163 42.059 -0.017 0.000 0.904 204 L HN 0.440 nan 8.230 nan 0.000 0.435 205 K N 0.387 120.770 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