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 2vns_1_A DATA FIRST_RESID 29 DATA SEQUENCE PKVGILGSGD FARSLATRLV GSGFKVVVGS RNPKRTARLF PSAAQVTFQE DATA SEQUENCE EAVSSPEVIF VAVFREHYSS LCSLSDQLAG KILVDVSNPT EQEHLQHRES DATA SEQUENCE NAEYLASLFP TCTVVKAFNV ISAWTLQAGP RDGNRQVPIC GDQPEAKRAV DATA SEQUENCE SEMALAMGFM PVDMGSLASA WEVEAMPLRL 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.373 177.300 0.122 0.000 1.155 29 P CA 0.000 63.193 63.100 0.155 0.000 0.800 29 P CB 0.000 31.743 31.700 0.072 0.000 0.726 30 K N 0.725 121.176 120.400 0.085 0.000 2.237 30 K HA 0.545 4.865 4.320 0.000 0.000 0.270 30 K C -0.372 176.283 176.600 0.091 0.000 1.015 30 K CA -0.713 55.627 56.287 0.088 0.000 0.949 30 K CB 1.095 33.625 32.500 0.051 0.000 0.976 30 K HN 0.114 nan 8.250 nan 0.000 0.472 31 V N 1.662 121.634 119.914 0.097 0.000 2.483 31 V HA 0.368 4.488 4.120 0.000 0.000 0.295 31 V C 0.524 176.656 176.094 0.063 0.000 1.035 31 V CA -0.811 61.531 62.300 0.070 0.000 0.896 31 V CB 1.662 33.499 31.823 0.025 0.000 0.986 31 V HN 0.932 nan 8.190 nan 0.000 0.447 32 G N 4.041 112.882 108.800 0.069 0.000 2.389 32 G HA2 0.753 4.713 3.960 0.000 0.000 0.317 32 G HA3 0.753 4.713 3.960 0.000 0.000 0.317 32 G C -0.931 174.037 174.900 0.113 0.000 1.137 32 G CA -0.494 44.638 45.100 0.053 0.000 0.870 32 G HN 0.604 nan 8.290 nan 0.000 0.496 33 I N 1.247 121.854 120.570 0.061 0.000 2.534 33 I HA 0.266 4.436 4.170 0.000 0.000 0.288 33 I C -0.701 175.431 176.117 0.025 0.000 1.077 33 I CA -0.555 60.791 61.300 0.076 0.000 1.051 33 I CB 2.330 40.356 38.000 0.044 0.000 1.234 33 I HN 0.112 nan 8.210 nan 0.000 0.425 34 L N 5.997 127.236 121.223 0.028 0.000 2.272 34 L HA 0.838 5.178 4.340 0.000 0.000 0.289 34 L C 0.515 177.399 176.870 0.023 0.000 1.032 34 L CA -0.096 54.744 54.840 -0.001 0.000 0.810 34 L CB 1.272 43.316 42.059 -0.025 0.000 1.205 34 L HN 0.921 nan 8.230 nan 0.000 0.422 35 G N 1.937 110.738 108.800 0.002 0.000 2.381 35 G HA2 -0.057 3.903 3.960 0.000 0.000 0.672 35 G HA3 -0.057 3.903 3.960 0.000 0.000 0.672 35 G C -0.216 174.716 174.900 0.052 0.000 1.324 35 G CA -0.276 44.833 45.100 0.015 0.000 0.975 35 G HN 0.402 nan 8.290 nan 0.000 0.593 36 S N -0.666 115.086 115.700 0.087 0.000 2.728 36 S HA 0.456 4.926 4.470 0.000 0.000 0.257 36 S C 1.138 175.900 174.600 0.270 0.000 1.060 36 S CA 0.869 59.146 58.200 0.128 0.000 1.126 36 S CB 0.597 63.806 63.200 0.015 0.000 1.099 36 S HN 1.419 nan 8.310 nan 0.000 0.617 37 G N 1.060 109.962 108.800 0.170 0.000 2.525 37 G HA2 0.278 4.238 3.960 0.000 0.000 0.287 37 G HA3 0.278 4.238 3.960 0.000 0.000 0.287 37 G C 0.118 175.068 174.900 0.083 0.000 1.350 37 G CA -0.193 44.976 45.100 0.115 0.000 1.039 37 G HN 0.076 nan 8.290 nan 0.000 0.513 38 D N -0.907 119.537 120.400 0.074 0.000 2.123 38 D HA -0.132 4.508 4.640 0.000 0.000 0.196 38 D C 1.954 178.269 176.300 0.026 0.000 0.992 38 D CA 1.006 55.030 54.000 0.040 0.000 0.833 38 D CB -0.135 40.720 40.800 0.092 0.000 0.954 38 D HN 0.228 nan 8.370 nan 0.000 0.455 39 F N 1.543 121.461 119.950 -0.053 0.000 2.113 39 F HA -0.096 4.431 4.527 0.000 0.000 0.297 39 F C 2.322 178.051 175.800 -0.118 0.000 1.103 39 F CA 1.309 59.264 58.000 -0.076 0.000 1.248 39 F CB -0.322 38.641 39.000 -0.062 0.000 0.999 39 F HN -0.077 nan 8.300 nan 0.000 0.475 40 A N 0.259 123.118 122.820 0.065 0.000 1.927 40 A HA -0.302 4.018 4.320 0.000 0.000 0.220 40 A C 2.326 179.802 177.584 -0.179 0.000 1.185 40 A CA 2.258 54.320 52.037 0.042 0.000 0.639 40 A CB -0.879 18.273 19.000 0.253 0.000 0.820 40 A HN 0.483 nan 8.150 nan 0.000 0.451 41 R N -0.926 119.329 120.500 -0.408 0.000 2.100 41 R HA -0.009 4.331 4.340 0.000 0.000 0.220 41 R C 2.291 178.229 176.300 -0.604 0.000 1.091 41 R CA 1.391 56.866 56.100 -1.042 0.000 0.986 41 R CB -0.203 29.540 30.300 -0.929 0.000 0.888 41 R HN 0.466 nan 8.270 nan 0.000 0.444 42 S N 1.212 116.647 115.700 -0.441 0.000 2.368 42 S HA -0.122 4.348 4.470 0.000 0.000 0.224 42 S C 1.682 175.998 174.600 -0.473 0.000 1.029 42 S CA 1.018 58.980 58.200 -0.397 0.000 0.988 42 S CB -0.294 62.694 63.200 -0.354 0.000 0.838 42 S HN 0.264 nan 8.310 nan 0.000 0.462 43 L N 2.275 123.121 121.223 -0.627 0.000 2.012 43 L HA -0.060 4.280 4.340 0.000 0.000 0.210 43 L C 2.357 178.944 176.870 -0.471 0.000 1.073 43 L CA 2.018 56.454 54.840 -0.673 0.000 0.748 43 L CB -1.187 40.383 42.059 -0.816 0.000 0.891 43 L HN 0.247 nan 8.230 nan 0.000 0.431 44 A N -1.627 120.988 122.820 -0.342 0.000 1.908 44 A HA -0.232 4.088 4.320 0.000 0.000 0.218 44 A C 2.265 179.744 177.584 -0.173 0.000 1.181 44 A CA 2.459 54.385 52.037 -0.185 0.000 0.627 44 A CB -1.267 17.719 19.000 -0.024 0.000 0.818 44 A HN 0.544 nan 8.150 nan 0.000 0.445 45 T N -0.850 113.567 114.554 -0.228 0.000 2.737 45 T HA -0.124 4.226 4.350 0.000 0.000 0.265 45 T C 2.144 176.753 174.700 -0.152 0.000 1.038 45 T CA 1.634 63.627 62.100 -0.178 0.000 1.144 45 T CB -0.221 68.524 68.868 -0.205 0.000 0.866 45 T HN 0.424 nan 8.240 nan 0.000 0.434 46 R N 1.104 121.487 120.500 -0.195 0.000 2.073 46 R HA 0.096 4.437 4.340 0.000 0.000 0.234 46 R C 2.257 178.516 176.300 -0.069 0.000 1.134 46 R CA 1.321 57.337 56.100 -0.139 0.000 0.952 46 R CB -1.090 29.121 30.300 -0.148 0.000 0.850 46 R HN 0.398 nan 8.270 nan 0.000 0.433 47 L N -0.721 120.430 121.223 -0.120 0.000 2.017 47 L HA -0.169 4.171 4.340 0.000 0.000 0.208 47 L C 2.321 179.280 176.870 0.148 0.000 1.073 47 L CA 1.182 56.021 54.840 -0.002 0.000 0.745 47 L CB -0.525 41.430 42.059 -0.174 0.000 0.894 47 L HN 0.022 nan 8.230 nan 0.000 0.432 48 V N 0.160 120.099 119.914 0.041 0.000 2.343 48 V HA -0.218 3.902 4.120 0.000 0.000 0.247 48 V C 2.542 178.649 176.094 0.022 0.000 1.051 48 V CA 2.042 64.365 62.300 0.040 0.000 1.036 48 V CB -1.147 30.678 31.823 0.003 0.000 0.654 48 V HN 0.590 nan 8.190 nan 0.000 0.451 49 G N -0.984 107.813 108.800 -0.005 0.000 2.498 49 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 49 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 49 G C 1.462 176.361 174.900 -0.002 0.000 1.119 49 G CA 1.047 46.135 45.100 -0.020 0.000 0.766 49 G HN 0.553 nan 8.290 nan 0.000 0.552 50 S N -0.352 115.382 115.700 0.057 0.000 2.572 50 S HA 0.401 4.871 4.470 0.000 0.000 0.228 50 S C 1.587 176.156 174.600 -0.053 0.000 0.963 50 S CA 0.484 58.727 58.200 0.073 0.000 0.939 50 S CB 0.402 63.747 63.200 0.241 0.000 0.804 50 S HN 1.089 nan 8.310 nan 0.000 0.480 51 G N 1.167 109.929 108.800 -0.063 0.000 2.141 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 51 G C -0.094 174.648 174.900 -0.264 0.000 0.984 51 G CA -0.481 44.514 45.100 -0.176 0.000 0.660 51 G HN 0.435 nan 8.290 nan 0.000 0.525 52 F N 1.015 120.958 119.950 -0.012 0.000 2.371 52 F HA 0.548 5.075 4.527 0.000 0.000 0.329 52 F C 1.140 176.935 175.800 -0.008 0.000 1.107 52 F CA -0.437 57.561 58.000 -0.003 0.000 1.137 52 F CB 0.957 39.957 39.000 0.001 0.000 1.214 52 F HN -0.169 nan 8.300 nan 0.000 0.536 53 K N 1.937 122.445 120.400 0.180 0.000 2.258 53 K HA 0.499 4.820 4.320 0.000 0.000 0.284 53 K C -1.091 175.577 176.600 0.113 0.000 1.051 53 K CA -0.460 55.891 56.287 0.107 0.000 0.923 53 K CB 1.378 33.919 32.500 0.069 0.000 1.046 53 K HN 0.306 nan 8.250 nan 0.000 0.474 54 V N 3.535 123.492 119.914 0.073 0.000 2.495 54 V HA 0.298 4.418 4.120 0.000 0.000 0.298 54 V C -0.643 175.467 176.094 0.027 0.000 1.031 54 V CA -0.946 61.383 62.300 0.048 0.000 0.871 54 V CB 1.812 33.655 31.823 0.033 0.000 0.988 54 V HN 0.497 nan 8.190 nan 0.000 0.432 55 V N 6.447 126.370 119.914 0.015 0.000 2.487 55 V HA 0.642 4.762 4.120 0.000 0.000 0.298 55 V C -0.620 175.455 176.094 -0.031 0.000 1.028 55 V CA -0.229 62.064 62.300 -0.011 0.000 0.860 55 V CB 2.031 33.850 31.823 -0.006 0.000 0.991 55 V HN 0.650 nan 8.190 nan 0.000 0.427 56 V N 6.089 125.953 119.914 -0.084 0.000 2.435 56 V HA 0.697 4.817 4.120 0.000 0.000 0.290 56 V C 0.795 176.790 176.094 -0.165 0.000 1.030 56 V CA -0.083 62.133 62.300 -0.140 0.000 0.881 56 V CB 1.557 33.198 31.823 -0.303 0.000 0.983 56 V HN 0.998 nan 8.190 nan 0.000 0.445 57 G N 2.290 111.019 108.800 -0.119 0.000 2.347 57 G HA2 0.542 4.502 3.960 0.000 0.000 0.314 57 G HA3 0.542 4.502 3.960 0.000 0.000 0.314 57 G C -0.392 174.436 174.900 -0.119 0.000 1.126 57 G CA -0.207 44.833 45.100 -0.100 0.000 0.929 57 G HN 0.732 nan 8.290 nan 0.000 0.441 58 S N 1.547 117.156 115.700 -0.151 0.000 2.570 58 S HA 0.416 4.887 4.470 0.000 0.000 0.286 58 S C 1.210 175.757 174.600 -0.089 0.000 1.099 58 S CA -0.835 57.276 58.200 -0.147 0.000 0.913 58 S CB 1.581 64.636 63.200 -0.243 0.000 1.085 58 S HN 0.576 nan 8.310 nan 0.000 0.480 59 R N 1.625 122.099 120.500 -0.044 0.000 2.148 59 R HA 0.166 4.506 4.340 0.000 0.000 0.223 59 R C 0.010 176.312 176.300 0.003 0.000 1.088 59 R CA 0.748 56.856 56.100 0.014 0.000 0.985 59 R CB -0.058 30.249 30.300 0.013 0.000 0.880 59 R HN 0.495 nan 8.270 nan 0.000 0.451 60 N N 0.656 119.317 118.700 -0.065 0.000 2.844 60 N HA 0.134 4.874 4.740 0.000 0.000 0.268 60 N C -2.276 173.130 175.510 -0.172 0.000 1.574 60 N CA -1.110 51.892 53.050 -0.080 0.000 0.838 60 N CB 1.635 40.098 38.487 -0.041 0.000 1.177 60 N HN -0.012 nan 8.380 nan 0.000 0.495 61 P HA -0.134 nan 4.420 nan 0.000 0.218 61 P C 1.472 178.611 177.300 -0.268 0.000 1.149 61 P CA 0.982 63.856 63.100 -0.378 0.000 0.817 61 P CB 0.832 32.146 31.700 -0.643 0.000 0.785 62 K N 0.247 120.521 120.400 -0.210 0.000 2.009 62 K HA -0.144 4.176 4.320 0.000 0.000 0.210 62 K C 2.412 178.962 176.600 -0.083 0.000 1.049 62 K CA 1.374 57.589 56.287 -0.121 0.000 0.929 62 K CB -0.164 32.295 32.500 -0.068 0.000 0.714 62 K HN -0.115 nan 8.250 nan 0.000 0.440 63 R N -0.437 120.023 120.500 -0.068 0.000 2.075 63 R HA -0.055 4.286 4.340 0.000 0.000 0.232 63 R C 2.297 178.578 176.300 -0.030 0.000 1.126 63 R CA 1.866 57.946 56.100 -0.034 0.000 0.963 63 R CB -0.223 30.066 30.300 -0.018 0.000 0.858 63 R HN 0.267 nan 8.270 nan 0.000 0.435 64 T N 0.657 115.165 114.554 -0.078 0.000 2.746 64 T HA -0.123 4.227 4.350 0.000 0.000 0.267 64 T C 1.854 176.507 174.700 -0.077 0.000 1.039 64 T CA 1.289 63.335 62.100 -0.089 0.000 1.142 64 T CB -0.244 68.477 68.868 -0.245 0.000 0.866 64 T HN 0.359 nan 8.240 nan 0.000 0.444 65 A N 2.183 124.919 122.820 -0.140 0.000 1.948 65 A HA -0.198 4.122 4.320 0.000 0.000 0.220 65 A C 2.349 179.953 177.584 0.033 0.000 1.177 65 A CA 1.496 53.480 52.037 -0.089 0.000 0.636 65 A CB -0.546 18.386 19.000 -0.113 0.000 0.815 65 A HN 0.442 nan 8.150 nan 0.000 0.449 66 R N -0.759 119.757 120.500 0.027 0.000 2.117 66 R HA -0.105 4.236 4.340 0.000 0.000 0.243 66 R C 1.741 178.086 176.300 0.075 0.000 1.143 66 R CA 1.566 57.691 56.100 0.041 0.000 0.968 66 R CB -0.482 29.834 30.300 0.026 0.000 0.863 66 R HN 0.532 nan 8.270 nan 0.000 0.444 67 L N -0.653 120.647 121.223 0.129 0.000 2.477 67 L HA 0.131 4.471 4.340 0.000 0.000 0.220 67 L C 0.362 177.311 176.870 0.131 0.000 1.106 67 L CA -0.250 54.662 54.840 0.120 0.000 0.851 67 L CB 0.051 42.181 42.059 0.118 0.000 0.994 67 L HN -0.053 nan 8.230 nan 0.000 0.462 68 F N 1.363 121.294 119.950 -0.033 0.000 2.406 68 F HA 0.247 4.774 4.527 0.000 0.000 0.327 68 F C -1.463 174.315 175.800 -0.038 0.000 1.153 68 F CA -2.866 55.109 58.000 -0.041 0.000 1.218 68 F CB -0.239 38.729 39.000 -0.053 0.000 1.215 68 F HN -0.192 nan 8.300 nan 0.000 0.570 69 P HA 0.007 nan 4.420 nan 0.000 0.264 69 P C 0.211 177.549 177.300 0.062 0.000 1.183 69 P CA 0.275 63.391 63.100 0.026 0.000 0.763 69 P CB 0.544 32.233 31.700 -0.018 0.000 0.807 70 S N 2.556 118.276 115.700 0.034 0.000 2.383 70 S HA -0.181 4.289 4.470 0.000 0.000 0.229 70 S C 1.914 176.528 174.600 0.024 0.000 1.030 70 S CA 1.560 59.777 58.200 0.028 0.000 1.002 70 S CB -0.650 62.558 63.200 0.014 0.000 0.829 70 S HN 0.687 nan 8.310 nan 0.000 0.467 71 A N 1.116 123.948 122.820 0.021 0.000 2.119 71 A HA 0.482 4.802 4.320 0.000 0.000 0.217 71 A C 1.146 178.746 177.584 0.027 0.000 1.153 71 A CA 0.692 52.740 52.037 0.018 0.000 0.692 71 A CB -0.504 18.503 19.000 0.011 0.000 0.799 71 A HN 0.499 nan 8.150 nan 0.000 0.458 72 A N 0.011 122.858 122.820 0.046 0.000 2.363 72 A HA 0.499 4.819 4.320 0.000 0.000 0.270 72 A C -0.013 177.581 177.584 0.018 0.000 1.121 72 A CA -0.355 51.714 52.037 0.053 0.000 0.800 72 A CB 0.118 19.195 19.000 0.128 0.000 1.052 72 A HN 0.503 nan 8.150 nan 0.000 0.493 73 Q N 1.495 121.290 119.800 -0.007 0.000 2.390 73 Q HA 0.413 4.753 4.340 0.000 0.000 0.249 73 Q C -1.003 174.943 176.000 -0.090 0.000 0.996 73 Q CA -0.348 55.431 55.803 -0.039 0.000 0.899 73 Q CB 1.450 30.174 28.738 -0.024 0.000 1.216 73 Q HN 0.522 nan 8.270 nan 0.000 0.465 74 V N 2.719 122.547 119.914 -0.144 0.000 2.407 74 V HA 0.509 4.630 4.120 0.000 0.000 0.278 74 V C 0.258 176.201 176.094 -0.252 0.000 1.037 74 V CA -0.160 61.989 62.300 -0.252 0.000 0.900 74 V CB 1.485 33.093 31.823 -0.359 0.000 0.983 74 V HN 0.772 nan 8.190 nan 0.000 0.459 75 T N 3.651 118.044 114.554 -0.269 0.000 2.645 75 T HA 0.603 4.953 4.350 0.000 0.000 0.300 75 T C -0.972 173.531 174.700 -0.329 0.000 1.210 75 T CA -0.492 61.423 62.100 -0.309 0.000 1.034 75 T CB 0.904 69.706 68.868 -0.111 0.000 1.537 75 T HN 0.184 nan 8.240 nan 0.000 0.492 76 F N 2.056 121.971 119.950 -0.058 0.000 2.450 76 F HA 0.305 4.832 4.527 0.000 0.000 0.339 76 F C 2.251 178.022 175.800 -0.047 0.000 1.146 76 F CA -0.110 57.860 58.000 -0.049 0.000 1.267 76 F CB 0.442 39.422 39.000 -0.033 0.000 1.178 76 F HN 0.624 nan 8.300 nan 0.000 0.585 77 Q N 0.907 120.788 119.800 0.135 0.000 2.061 77 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 77 Q C 2.106 178.138 176.000 0.053 0.000 0.984 77 Q CA 1.980 57.817 55.803 0.056 0.000 0.846 77 Q CB -0.141 28.626 28.738 0.049 0.000 0.902 77 Q HN 0.664 nan 8.270 nan 0.000 0.421 78 E N 0.864 121.110 120.200 0.076 0.000 2.077 78 E HA -0.217 4.133 4.350 0.000 0.000 0.193 78 E C 1.629 178.254 176.600 0.042 0.000 0.989 78 E CA 1.243 57.669 56.400 0.044 0.000 0.800 78 E CB -0.259 29.457 29.700 0.028 0.000 0.746 78 E HN 0.345 nan 8.360 nan 0.000 0.452 79 E N 1.290 121.537 120.200 0.078 0.000 2.152 79 E HA 0.034 4.384 4.350 0.000 0.000 0.192 79 E C 1.984 178.605 176.600 0.036 0.000 0.983 79 E CA 1.330 57.769 56.400 0.066 0.000 0.818 79 E CB -0.384 29.389 29.700 0.121 0.000 0.758 79 E HN 0.395 nan 8.360 nan 0.000 0.467 80 A N 0.487 123.322 122.820 0.026 0.000 1.969 80 A HA -0.107 4.213 4.320 0.000 0.000 0.218 80 A C 2.225 179.802 177.584 -0.012 0.000 1.169 80 A CA 1.544 53.578 52.037 -0.005 0.000 0.635 80 A CB -0.483 18.500 19.000 -0.028 0.000 0.810 80 A HN 0.244 nan 8.150 nan 0.000 0.445 81 V N -3.468 116.437 119.914 -0.015 0.000 3.649 81 V HA 0.094 4.214 4.120 0.000 0.000 0.275 81 V C 1.657 177.734 176.094 -0.028 0.000 1.281 81 V CA 1.427 63.707 62.300 -0.035 0.000 1.143 81 V CB -0.225 31.562 31.823 -0.060 0.000 0.892 81 V HN 0.281 nan 8.190 nan 0.000 0.441 82 S N 2.117 117.810 115.700 -0.012 0.000 2.395 82 S HA -0.100 4.370 4.470 0.000 0.000 0.225 82 S C 2.148 176.744 174.600 -0.007 0.000 1.027 82 S CA 1.654 59.850 58.200 -0.008 0.000 0.965 82 S CB -0.185 63.016 63.200 0.002 0.000 0.812 82 S HN 0.905 nan 8.310 nan 0.000 0.482 83 S N 1.480 117.179 115.700 -0.003 0.000 2.404 83 S HA 0.157 4.627 4.470 0.000 0.000 0.223 83 S C -2.066 172.535 174.600 0.001 0.000 1.040 83 S CA -0.199 58.002 58.200 0.002 0.000 0.957 83 S CB -1.752 61.453 63.200 0.008 0.000 0.826 83 S HN 0.288 nan 8.310 nan 0.000 0.491 84 P HA 0.306 nan 4.420 nan 0.000 0.272 84 P C 0.438 177.729 177.300 -0.016 0.000 1.223 84 P CA -0.198 62.903 63.100 0.001 0.000 0.784 84 P CB 0.570 32.271 31.700 0.001 0.000 0.923 85 E N 0.038 120.231 120.200 -0.011 0.000 2.122 85 E HA 0.043 4.393 4.350 0.000 0.000 0.190 85 E C 0.236 176.800 176.600 -0.059 0.000 0.977 85 E CA 0.886 57.270 56.400 -0.027 0.000 0.820 85 E CB 0.032 29.726 29.700 -0.010 0.000 0.770 85 E HN 0.184 nan 8.360 nan 0.000 0.462 86 V N 2.307 122.181 119.914 -0.067 0.000 2.448 86 V HA 0.371 4.491 4.120 0.000 0.000 0.295 86 V C -0.052 175.960 176.094 -0.137 0.000 1.025 86 V CA -0.476 61.740 62.300 -0.140 0.000 0.859 86 V CB 1.857 33.579 31.823 -0.169 0.000 0.988 86 V HN 0.004 nan 8.190 nan 0.000 0.431 87 I N 4.830 125.281 120.570 -0.200 0.000 2.410 87 I HA 0.416 4.587 4.170 0.000 0.000 0.286 87 I C -0.867 175.135 176.117 -0.191 0.000 1.009 87 I CA -0.318 60.903 61.300 -0.132 0.000 1.111 87 I CB 1.587 39.503 38.000 -0.141 0.000 1.262 87 I HN 0.417 nan 8.210 nan 0.000 0.443 88 F N 5.694 125.584 119.950 -0.101 0.000 2.472 88 F HA 0.171 4.698 4.527 0.000 0.000 0.364 88 F C 0.594 176.352 175.800 -0.070 0.000 1.090 88 F CA -0.320 57.633 58.000 -0.078 0.000 1.188 88 F CB 0.900 39.849 39.000 -0.084 0.000 1.105 88 F HN 0.090 nan 8.300 nan 0.000 0.536 89 V N 4.447 124.397 119.914 0.060 0.000 2.258 89 V HA 0.321 4.441 4.120 0.000 0.000 0.258 89 V C 0.517 176.665 176.094 0.091 0.000 1.121 89 V CA -0.511 61.786 62.300 -0.005 0.000 0.942 89 V CB 0.209 31.921 31.823 -0.186 0.000 1.170 89 V HN 0.875 nan 8.190 nan 0.000 0.487 90 A N 5.123 128.013 122.820 0.117 0.000 3.293 90 A HA 0.630 4.951 4.320 0.000 0.000 0.282 90 A C 0.160 177.757 177.584 0.022 0.000 1.394 90 A CA -0.224 51.886 52.037 0.122 0.000 1.118 90 A CB -0.064 19.058 19.000 0.204 0.000 1.133 90 A HN 0.897 nan 8.150 nan 0.000 0.627 91 V N -3.821 116.127 119.914 0.057 0.000 3.074 91 V HA 0.849 4.969 4.120 0.000 0.000 0.314 91 V C -0.454 175.704 176.094 0.107 0.000 1.117 91 V CA -1.406 60.915 62.300 0.034 0.000 1.014 91 V CB 1.029 32.963 31.823 0.186 0.000 1.057 91 V HN 0.205 nan 8.190 nan 0.000 0.438 92 F N 1.127 121.248 119.950 0.285 0.000 2.444 92 F HA 0.521 5.048 4.527 0.000 0.000 0.331 92 F C 1.929 177.660 175.800 -0.116 0.000 1.167 92 F CA 0.200 58.265 58.000 0.108 0.000 1.262 92 F CB 0.413 39.466 39.000 0.089 0.000 1.196 92 F HN 0.770 nan 8.300 nan 0.000 0.583 93 R N 1.346 121.729 120.500 -0.195 0.000 2.103 93 R HA -0.184 4.156 4.340 0.000 0.000 0.242 93 R C 1.850 177.915 176.300 -0.392 0.000 1.142 93 R CA 2.030 57.655 56.100 -0.792 0.000 0.960 93 R CB -0.273 29.754 30.300 -0.455 0.000 0.858 93 R HN 0.781 nan 8.270 nan 0.000 0.439 94 E N -0.363 119.695 120.200 -0.237 0.000 2.331 94 E HA -0.220 4.130 4.350 0.000 0.000 0.199 94 E C 0.795 177.269 176.600 -0.210 0.000 1.008 94 E CA 1.542 57.793 56.400 -0.248 0.000 0.843 94 E CB -0.408 29.081 29.700 -0.351 0.000 0.761 94 E HN 0.714 nan 8.360 nan 0.000 0.507 95 H N -1.417 117.748 119.070 0.159 0.000 2.586 95 H HA 0.141 4.697 4.556 0.000 0.000 0.273 95 H C 0.899 176.417 175.328 0.316 0.000 0.997 95 H CA -0.231 55.947 56.048 0.216 0.000 1.177 95 H CB 0.181 30.072 29.762 0.215 0.000 1.471 95 H HN 0.005 nan 8.280 nan 0.000 0.538 96 Y N 1.447 121.885 120.300 0.229 0.000 2.114 96 Y HA -0.282 4.269 4.550 0.000 0.000 0.282 96 Y C 2.775 178.756 175.900 0.135 0.000 1.165 96 Y CA 1.478 59.675 58.100 0.161 0.000 1.148 96 Y CB -0.888 37.599 38.460 0.046 0.000 0.972 96 Y HN 0.298 nan 8.280 nan 0.000 0.504 97 S N -0.656 115.209 115.700 0.276 0.000 2.447 97 S HA -0.155 4.315 4.470 0.000 0.000 0.233 97 S C 2.108 176.798 174.600 0.150 0.000 1.006 97 S CA 0.943 59.227 58.200 0.139 0.000 0.957 97 S CB -0.948 62.332 63.200 0.133 0.000 0.773 97 S HN 0.492 nan 8.310 nan 0.000 0.507 98 S N 1.879 117.702 115.700 0.204 0.000 2.469 98 S HA 0.081 4.551 4.470 0.000 0.000 0.238 98 S C 1.511 176.212 174.600 0.168 0.000 0.998 98 S CA 0.658 58.965 58.200 0.178 0.000 0.957 98 S CB -0.815 62.509 63.200 0.206 0.000 0.764 98 S HN 0.616 nan 8.310 nan 0.000 0.514 99 L N 0.407 121.762 121.223 0.220 0.000 2.592 99 L HA 0.198 4.538 4.340 0.000 0.000 0.227 99 L C 2.070 179.141 176.870 0.335 0.000 1.127 99 L CA -0.271 54.715 54.840 0.243 0.000 0.884 99 L CB -0.560 41.645 42.059 0.243 0.000 1.065 99 L HN 0.387 nan 8.230 nan 0.000 0.457 100 C N 0.066 119.500 119.300 0.223 0.000 2.422 100 C HA -0.158 4.302 4.460 0.000 0.000 0.279 100 C C 3.056 178.126 174.990 0.134 0.000 1.305 100 C CA 1.407 60.493 59.018 0.113 0.000 1.757 100 C CB -0.794 26.920 27.740 -0.044 0.000 1.962 100 C HN 0.721 nan 8.230 nan 0.000 0.499 101 S N 0.698 116.464 115.700 0.109 0.000 2.507 101 S HA 0.014 4.485 4.470 0.000 0.000 0.235 101 S C 1.277 175.929 174.600 0.088 0.000 0.988 101 S CA 1.000 59.247 58.200 0.079 0.000 0.944 101 S CB -0.638 62.597 63.200 0.059 0.000 0.762 101 S HN 0.686 nan 8.310 nan 0.000 0.526 102 L N 1.444 122.741 121.223 0.124 0.000 2.591 102 L HA 0.147 4.487 4.340 0.000 0.000 0.228 102 L C 2.202 179.136 176.870 0.106 0.000 1.133 102 L CA 0.082 54.973 54.840 0.084 0.000 0.880 102 L CB -0.571 41.508 42.059 0.035 0.000 1.033 102 L HN 0.267 nan 8.230 nan 0.000 0.450 103 S N 0.551 116.370 115.700 0.198 0.000 2.372 103 S HA -0.307 4.163 4.470 0.000 0.000 0.227 103 S C 2.085 176.752 174.600 0.112 0.000 1.044 103 S CA 1.969 60.308 58.200 0.232 0.000 1.050 103 S CB -0.814 62.491 63.200 0.175 0.000 0.901 103 S HN 0.713 nan 8.310 nan 0.000 0.447 104 D N 1.231 121.672 120.400 0.068 0.000 2.117 104 D HA -0.140 4.500 4.640 0.000 0.000 0.197 104 D C 2.042 178.356 176.300 0.022 0.000 0.987 104 D CA 1.355 55.378 54.000 0.038 0.000 0.829 104 D CB -0.570 40.246 40.800 0.027 0.000 0.961 104 D HN 0.302 nan 8.370 nan 0.000 0.460 105 Q N -0.632 119.178 119.800 0.016 0.000 2.123 105 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 105 Q C 2.516 178.503 176.000 -0.022 0.000 0.966 105 Q CA 0.465 56.266 55.803 -0.003 0.000 0.845 105 Q CB -0.003 28.731 28.738 -0.006 0.000 0.907 105 Q HN 0.587 nan 8.270 nan 0.000 0.439 106 L N 0.640 121.842 121.223 -0.035 0.000 2.552 106 L HA 0.083 4.423 4.340 0.000 0.000 0.227 106 L C 0.921 177.762 176.870 -0.049 0.000 1.146 106 L CA -0.298 54.490 54.840 -0.086 0.000 0.858 106 L CB -0.364 41.573 42.059 -0.202 0.000 0.969 106 L HN -0.073 nan 8.230 nan 0.000 0.451 107 A N 0.365 123.183 122.820 -0.005 0.000 2.567 107 A HA 0.333 4.653 4.320 0.000 0.000 0.240 107 A C 1.516 179.095 177.584 -0.009 0.000 1.053 107 A CA 0.682 52.724 52.037 0.009 0.000 0.755 107 A CB -0.330 18.681 19.000 0.019 0.000 0.978 107 A HN 0.578 nan 8.150 nan 0.000 0.507 108 G N 1.805 110.600 108.800 -0.007 0.000 2.189 108 G HA2 -0.264 3.697 3.960 0.000 0.000 0.267 108 G HA3 -0.264 3.697 3.960 0.000 0.000 0.267 108 G C 0.336 175.217 174.900 -0.032 0.000 0.975 108 G CA 1.039 46.130 45.100 -0.015 0.000 0.644 108 G HN 0.884 nan 8.290 nan 0.000 0.537 109 K N -0.528 119.841 120.400 -0.051 0.000 2.109 109 K HA 0.686 5.007 4.320 0.000 0.000 0.243 109 K C 0.361 176.906 176.600 -0.092 0.000 1.006 109 K CA -0.801 55.442 56.287 -0.073 0.000 0.917 109 K CB 1.164 33.608 32.500 -0.093 0.000 1.081 109 K HN 0.175 nan 8.250 nan 0.000 0.468 110 I N 2.510 123.015 120.570 -0.108 0.000 2.331 110 I HA 0.187 4.357 4.170 0.000 0.000 0.292 110 I C -0.475 175.529 176.117 -0.188 0.000 0.998 110 I CA -0.425 60.797 61.300 -0.130 0.000 1.267 110 I CB 0.614 38.537 38.000 -0.127 0.000 1.386 110 I HN 0.202 nan 8.210 nan 0.000 0.476 111 L N 7.041 128.148 121.223 -0.195 0.000 2.296 111 L HA 0.521 4.861 4.340 0.000 0.000 0.286 111 L C -0.623 176.107 176.870 -0.233 0.000 1.023 111 L CA -0.964 53.732 54.840 -0.241 0.000 0.812 111 L CB 1.753 43.659 42.059 -0.254 0.000 1.223 111 L HN 0.270 nan 8.230 nan 0.000 0.421 112 V N 1.668 121.401 119.914 -0.302 0.000 2.350 112 V HA 0.190 4.310 4.120 0.000 0.000 0.276 112 V C -0.085 175.957 176.094 -0.087 0.000 1.028 112 V CA -0.597 61.551 62.300 -0.253 0.000 0.860 112 V CB 1.518 33.004 31.823 -0.563 0.000 0.990 112 V HN 0.652 nan 8.190 nan 0.000 0.453 113 D N 4.068 124.454 120.400 -0.022 0.000 2.339 113 D HA 0.187 4.828 4.640 0.000 0.000 0.241 113 D C 0.724 177.093 176.300 0.116 0.000 1.183 113 D CA -0.129 53.901 54.000 0.050 0.000 0.859 113 D CB 2.038 42.881 40.800 0.072 0.000 1.067 113 D HN 0.498 nan 8.370 nan 0.000 0.484 114 V N 1.581 121.579 119.914 0.141 0.000 3.621 114 V HA 0.150 4.270 4.120 0.000 0.000 0.285 114 V C 0.801 176.869 176.094 -0.044 0.000 1.346 114 V CA -0.221 62.150 62.300 0.118 0.000 1.104 114 V CB -0.592 31.351 31.823 0.200 0.000 0.913 114 V HN 0.446 nan 8.190 nan 0.000 0.432 115 S N 1.872 117.595 115.700 0.038 0.000 2.560 115 S HA 0.234 4.704 4.470 0.000 0.000 0.284 115 S C 0.028 174.621 174.600 -0.013 0.000 1.327 115 S CA 0.194 58.410 58.200 0.026 0.000 1.055 115 S CB 0.474 63.769 63.200 0.158 0.000 0.868 115 S HN 0.682 nan 8.310 nan 0.000 0.506 116 N N 3.137 121.816 118.700 -0.034 0.000 2.800 116 N HA 0.400 5.140 4.740 0.000 0.000 0.240 116 N C -2.697 172.810 175.510 -0.006 0.000 1.096 116 N CA -1.888 51.137 53.050 -0.043 0.000 0.877 116 N CB 0.684 39.130 38.487 -0.068 0.000 1.138 116 N HN 0.468 nan 8.380 nan 0.000 0.509 117 P HA 0.128 nan 4.420 nan 0.000 0.272 117 P C -0.012 177.279 177.300 -0.015 0.000 1.223 117 P CA -0.194 62.918 63.100 0.019 0.000 0.784 117 P CB 0.393 32.130 31.700 0.062 0.000 0.923 118 T N -1.681 112.870 114.554 -0.004 0.000 2.802 118 T HA 0.047 4.397 4.350 0.000 0.000 0.305 118 T C 1.213 175.914 174.700 0.002 0.000 1.053 118 T CA -0.287 61.803 62.100 -0.016 0.000 1.058 118 T CB 0.446 69.300 68.868 -0.023 0.000 0.988 118 T HN 0.405 nan 8.240 nan 0.000 0.539 119 E N 0.158 120.353 120.200 -0.008 0.000 2.118 119 E HA -0.262 4.088 4.350 0.000 0.000 0.195 119 E C 2.269 178.904 176.600 0.058 0.000 0.992 119 E CA 1.540 57.953 56.400 0.023 0.000 0.804 119 E CB -0.108 29.595 29.700 0.005 0.000 0.741 119 E HN 0.857 nan 8.360 nan 0.000 0.458 120 Q N 1.136 120.947 119.800 0.018 0.000 2.046 120 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 120 Q C 1.835 177.825 176.000 -0.018 0.000 0.975 120 Q CA 1.574 57.374 55.803 -0.005 0.000 0.836 120 Q CB 0.071 28.792 28.738 -0.028 0.000 0.896 120 Q HN 0.250 nan 8.270 nan 0.000 0.428 121 E N -0.516 119.686 120.200 0.004 0.000 2.058 121 E HA -0.276 4.074 4.350 0.000 0.000 0.194 121 E C 1.988 178.658 176.600 0.117 0.000 0.997 121 E CA 1.338 57.757 56.400 0.032 0.000 0.801 121 E CB -0.257 29.499 29.700 0.093 0.000 0.746 121 E HN 0.499 nan 8.360 nan 0.000 0.450 122 H N 0.441 119.526 119.070 0.026 0.000 2.319 122 H HA -0.151 4.405 4.556 0.000 0.000 0.297 122 H C 1.734 177.179 175.328 0.196 0.000 1.097 122 H CA 1.502 57.571 56.048 0.034 0.000 1.285 122 H CB -0.080 29.596 29.762 -0.142 0.000 1.368 122 H HN 0.037 nan 8.280 nan 0.000 0.495 123 L N 0.283 121.536 121.223 0.051 0.000 2.240 123 L HA -0.054 4.286 4.340 0.000 0.000 0.211 123 L C 2.280 179.136 176.870 -0.024 0.000 1.106 123 L CA 1.216 56.078 54.840 0.036 0.000 0.793 123 L CB -0.793 41.293 42.059 0.044 0.000 0.927 123 L HN 0.370 nan 8.230 nan 0.000 0.446 124 Q N -0.960 118.768 119.800 -0.120 0.000 2.137 124 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 124 Q C 0.224 176.039 176.000 -0.309 0.000 0.960 124 Q CA 0.828 56.467 55.803 -0.273 0.000 0.847 124 Q CB 0.096 28.552 28.738 -0.469 0.000 0.915 124 Q HN 0.477 nan 8.270 nan 0.000 0.448 125 H N 0.248 119.325 119.070 0.011 0.000 2.552 125 H HA 0.168 4.724 4.556 0.000 0.000 0.311 125 H C 0.980 176.314 175.328 0.009 0.000 1.071 125 H CA -0.093 55.951 56.048 -0.007 0.000 1.307 125 H CB 1.229 30.985 29.762 -0.010 0.000 1.416 125 H HN 0.098 nan 8.280 nan 0.000 0.464 126 R N 2.045 122.576 120.500 0.052 0.000 2.080 126 R HA -0.117 4.223 4.340 0.000 0.000 0.236 126 R C 0.631 176.878 176.300 -0.089 0.000 1.137 126 R CA 1.325 57.379 56.100 -0.077 0.000 0.943 126 R CB 0.239 30.492 30.300 -0.078 0.000 0.846 126 R HN 0.694 nan 8.270 nan 0.000 0.431 127 E N 1.199 121.422 120.200 0.038 0.000 2.283 127 E HA 0.089 4.439 4.350 0.000 0.000 0.267 127 E C -0.796 175.969 176.600 0.274 0.000 1.045 127 E CA -0.284 56.176 56.400 0.100 0.000 0.884 127 E CB 1.320 31.079 29.700 0.099 0.000 1.106 127 E HN 0.277 nan 8.360 nan 0.000 0.408 128 S N 2.079 117.994 115.700 0.358 0.000 2.579 128 S HA 0.034 4.504 4.470 0.000 0.000 0.275 128 S C 0.796 175.578 174.600 0.303 0.000 1.345 128 S CA -0.352 58.088 58.200 0.400 0.000 1.031 128 S CB 0.361 63.776 63.200 0.358 0.000 0.892 128 S HN 0.522 nan 8.310 nan 0.000 0.529 129 N N 1.992 120.862 118.700 0.284 0.000 2.094 129 N HA -0.138 4.602 4.740 0.000 0.000 0.191 129 N C 1.973 177.726 175.510 0.404 0.000 1.023 129 N CA 1.805 55.062 53.050 0.345 0.000 0.857 129 N CB -1.263 37.396 38.487 0.286 0.000 1.013 129 N HN 0.842 nan 8.380 nan 0.000 0.426 130 A N 1.045 124.031 122.820 0.277 0.000 1.902 130 A HA -0.152 4.168 4.320 0.000 0.000 0.217 130 A C 2.111 179.799 177.584 0.175 0.000 1.181 130 A CA 1.523 53.676 52.037 0.194 0.000 0.623 130 A CB -0.520 18.563 19.000 0.137 0.000 0.818 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 E N -1.771 118.547 120.200 0.198 0.000 2.106 131 E HA -0.169 4.181 4.350 0.000 0.000 0.192 131 E C 1.858 178.584 176.600 0.210 0.000 0.984 131 E CA 1.170 57.672 56.400 0.170 0.000 0.806 131 E CB -0.286 29.509 29.700 0.158 0.000 0.750 131 E HN 0.761 nan 8.360 nan 0.000 0.458 132 Y N 1.502 121.876 120.300 0.124 0.000 2.097 132 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 132 Y C 2.092 178.084 175.900 0.154 0.000 1.152 132 Y CA 1.213 59.384 58.100 0.118 0.000 1.136 132 Y CB -0.593 37.935 38.460 0.113 0.000 0.975 132 Y HN 0.037 nan 8.280 nan 0.000 0.498 133 L N 0.863 122.118 121.223 0.053 0.000 2.042 133 L HA -0.113 4.227 4.340 0.000 0.000 0.210 133 L C 2.480 179.353 176.870 0.005 0.000 1.076 133 L CA 2.230 57.013 54.840 -0.094 0.000 0.749 133 L CB -1.357 40.613 42.059 -0.149 0.000 0.893 133 L HN 0.298 nan 8.230 nan 0.000 0.432 134 A N -1.118 121.728 122.820 0.042 0.000 1.933 134 A HA -0.216 4.104 4.320 0.000 0.000 0.218 134 A C 2.500 180.101 177.584 0.027 0.000 1.175 134 A CA 1.957 54.024 52.037 0.051 0.000 0.628 134 A CB -1.055 17.977 19.000 0.053 0.000 0.814 134 A HN 0.663 nan 8.150 nan 0.000 0.444 135 S N -0.110 115.596 115.700 0.011 0.000 2.383 135 S HA -0.059 4.411 4.470 0.000 0.000 0.227 135 S C 1.854 176.386 174.600 -0.113 0.000 1.026 135 S CA 1.368 59.562 58.200 -0.010 0.000 0.981 135 S CB -0.643 62.593 63.200 0.060 0.000 0.818 135 S HN 0.444 nan 8.310 nan 0.000 0.472 136 L N -0.949 120.127 121.223 -0.246 0.000 2.156 136 L HA 0.200 4.540 4.340 0.000 0.000 0.208 136 L C 0.209 176.610 176.870 -0.781 0.000 1.095 136 L CA 0.801 55.313 54.840 -0.545 0.000 0.770 136 L CB -0.192 41.410 42.059 -0.761 0.000 0.914 136 L HN 0.285 nan 8.230 nan 0.000 0.439 137 F N -0.499 119.392 119.950 -0.097 0.000 2.531 137 F HA 0.301 4.828 4.527 0.000 0.000 0.333 137 F C -1.569 174.196 175.800 -0.057 0.000 1.292 137 F CA -2.023 55.929 58.000 -0.078 0.000 1.184 137 F CB 0.257 39.195 39.000 -0.102 0.000 1.426 137 F HN -0.160 nan 8.300 nan 0.000 0.559 138 P HA -0.128 nan 4.420 nan 0.000 0.222 138 P C 1.459 178.784 177.300 0.042 0.000 1.147 138 P CA 1.369 64.489 63.100 0.033 0.000 0.790 138 P CB -0.106 31.596 31.700 0.004 0.000 0.780 139 T N -4.269 110.319 114.554 0.058 0.000 3.113 139 T HA 0.067 4.417 4.350 0.000 0.000 0.256 139 T C 0.947 175.668 174.700 0.035 0.000 1.131 139 T CA -0.057 62.069 62.100 0.042 0.000 1.074 139 T CB -1.091 67.802 68.868 0.042 0.000 0.944 139 T HN -0.018 nan 8.240 nan 0.000 0.516 140 C N 1.190 120.521 119.300 0.051 0.000 2.347 140 C HA 0.764 5.224 4.460 0.000 0.000 0.366 140 C C 0.702 175.693 174.990 0.001 0.000 1.241 140 C CA -0.715 58.307 59.018 0.007 0.000 2.360 140 C CB 1.237 28.964 27.740 -0.022 0.000 2.290 140 C HN 0.485 nan 8.230 nan 0.000 0.587 141 T N 0.975 115.513 114.554 -0.027 0.000 2.786 141 T HA 0.538 4.888 4.350 0.000 0.000 0.283 141 T C -0.896 173.777 174.700 -0.046 0.000 0.992 141 T CA -0.235 61.850 62.100 -0.025 0.000 0.954 141 T CB 0.502 69.357 68.868 -0.023 0.000 0.934 141 T HN 0.454 nan 8.240 nan 0.000 0.440 142 V N 5.920 125.817 119.914 -0.030 0.000 2.481 142 V HA 0.554 4.674 4.120 0.000 0.000 0.286 142 V C -0.087 175.986 176.094 -0.035 0.000 1.042 142 V CA -0.543 61.732 62.300 -0.042 0.000 0.928 142 V CB 1.708 33.521 31.823 -0.015 0.000 0.986 142 V HN 0.743 nan 8.190 nan 0.000 0.462 143 V N 4.287 124.166 119.914 -0.057 0.000 2.487 143 V HA 0.434 4.554 4.120 0.000 0.000 0.298 143 V C -0.120 175.961 176.094 -0.020 0.000 1.028 143 V CA -1.091 61.184 62.300 -0.041 0.000 0.860 143 V CB 1.824 33.609 31.823 -0.064 0.000 0.991 143 V HN 0.835 nan 8.190 nan 0.000 0.427 144 K N 3.674 124.077 120.400 0.005 0.000 2.276 144 K HA 0.752 5.072 4.320 0.000 0.000 0.285 144 K C -0.425 176.180 176.600 0.008 0.000 1.062 144 K CA 0.331 56.633 56.287 0.025 0.000 0.918 144 K CB 0.922 33.443 32.500 0.035 0.000 1.055 144 K HN 1.013 nan 8.250 nan 0.000 0.477 145 A N 3.411 126.263 122.820 0.054 0.000 2.594 145 A HA 0.615 4.935 4.320 0.000 0.000 0.296 145 A C -0.742 176.960 177.584 0.196 0.000 1.056 145 A CA -0.539 51.495 52.037 -0.004 0.000 0.693 145 A CB 0.180 19.154 19.000 -0.043 0.000 1.278 145 A HN 0.706 nan 8.150 nan 0.000 0.408 146 F N -0.227 119.729 119.950 0.009 0.000 2.411 146 F HA -0.300 4.227 4.527 0.000 0.000 0.393 146 F C 1.931 177.746 175.800 0.025 0.000 0.576 146 F CA 1.116 59.126 58.000 0.017 0.000 1.609 146 F CB -1.540 37.539 39.000 0.133 0.000 2.186 146 F HN 0.821 nan 8.300 nan 0.000 0.274 147 N N 1.963 120.712 118.700 0.082 0.000 2.272 147 N HA -0.138 4.602 4.740 0.000 0.000 0.185 147 N C 1.543 177.047 175.510 -0.010 0.000 1.014 147 N CA 1.930 54.974 53.050 -0.011 0.000 0.870 147 N CB -0.793 37.675 38.487 -0.032 0.000 0.975 147 N HN 0.523 nan 8.380 nan 0.000 0.433 148 V N -2.451 117.462 119.914 -0.002 0.000 3.623 148 V HA 0.265 4.385 4.120 0.000 0.000 0.271 148 V C 0.818 176.950 176.094 0.063 0.000 1.248 148 V CA -0.081 62.223 62.300 0.007 0.000 1.156 148 V CB -0.440 31.372 31.823 -0.019 0.000 0.870 148 V HN -0.020 nan 8.190 nan 0.000 0.453 149 I N 2.961 123.602 120.570 0.118 0.000 2.315 149 I HA 0.399 4.569 4.170 0.000 0.000 0.291 149 I C 0.789 177.076 176.117 0.282 0.000 1.006 149 I CA 0.110 61.522 61.300 0.185 0.000 1.265 149 I CB 1.197 39.285 38.000 0.146 0.000 1.387 149 I HN 0.434 nan 8.210 nan 0.000 0.475 150 S N 4.706 120.551 115.700 0.240 0.000 2.593 150 S HA 0.365 4.835 4.470 0.000 0.000 0.269 150 S C 1.310 176.077 174.600 0.278 0.000 1.334 150 S CA -0.036 58.323 58.200 0.266 0.000 1.015 150 S CB 1.461 64.796 63.200 0.225 0.000 0.912 150 S HN 0.716 nan 8.310 nan 0.000 0.541 151 A N 1.877 124.881 122.820 0.305 0.000 1.940 151 A HA -0.080 4.240 4.320 0.000 0.000 0.219 151 A C 1.836 179.502 177.584 0.137 0.000 1.176 151 A CA 1.296 53.428 52.037 0.158 0.000 0.631 151 A CB -1.207 17.918 19.000 0.207 0.000 0.814 151 A HN 1.031 nan 8.150 nan 0.000 0.446 152 W N 0.836 122.156 121.300 0.033 0.000 2.402 152 W HA -0.134 4.526 4.660 0.000 0.000 0.286 152 W C 1.642 178.178 176.519 0.028 0.000 1.221 152 W CA 1.722 59.076 57.345 0.014 0.000 1.257 152 W CB -0.220 29.253 29.460 0.022 0.000 1.120 152 W HN 0.368 nan 8.180 nan 0.000 0.551 153 T N 1.920 116.477 114.554 0.006 0.000 2.788 153 T HA -0.198 4.153 4.350 0.000 0.000 0.268 153 T C 1.937 176.603 174.700 -0.057 0.000 1.044 153 T CA 1.521 63.597 62.100 -0.040 0.000 1.139 153 T CB -0.555 68.409 68.868 0.160 0.000 0.867 153 T HN 0.121 nan 8.240 nan 0.000 0.454 154 L N 0.695 121.902 121.223 -0.026 0.000 2.046 154 L HA -0.138 4.202 4.340 0.000 0.000 0.208 154 L C 3.053 179.783 176.870 -0.234 0.000 1.077 154 L CA 1.250 56.042 54.840 -0.080 0.000 0.747 154 L CB -0.465 41.437 42.059 -0.263 0.000 0.896 154 L HN 0.276 nan 8.230 nan 0.000 0.432 155 Q N -0.746 118.838 119.800 -0.359 0.000 2.049 155 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 155 Q C 2.182 177.793 176.000 -0.647 0.000 0.971 155 Q CA 1.845 57.363 55.803 -0.474 0.000 0.833 155 Q CB -0.042 28.387 28.738 -0.515 0.000 0.896 155 Q HN 0.559 nan 8.270 nan 0.000 0.434 156 A N 0.333 122.554 122.820 -0.999 0.000 1.944 156 A HA 0.282 4.602 4.320 0.000 0.000 0.209 156 A C 1.679 178.972 177.584 -0.485 0.000 1.328 156 A CA 0.855 52.353 52.037 -0.899 0.000 0.693 156 A CB -0.831 17.313 19.000 -1.427 0.000 0.994 156 A HN 0.354 nan 8.150 nan 0.000 0.485 157 G N -0.104 108.433 108.800 -0.439 0.000 2.820 157 G HA2 0.242 4.203 3.960 0.000 0.000 0.158 157 G HA3 0.242 4.203 3.960 0.000 0.000 0.158 157 G C -0.798 173.940 174.900 -0.270 0.000 1.715 157 G CA 0.636 45.584 45.100 -0.254 0.000 1.057 157 G HN 0.273 nan 8.290 nan 0.000 0.525 158 P HA -0.043 nan 4.420 nan 0.000 0.217 158 P C 1.179 178.363 177.300 -0.193 0.000 1.150 158 P CA 1.437 64.384 63.100 -0.254 0.000 0.832 158 P CB 0.304 31.699 31.700 -0.508 0.000 0.787 159 R N -2.908 117.452 120.500 -0.233 0.000 2.540 159 R HA 0.080 4.420 4.340 0.000 0.000 0.273 159 R C -0.093 176.088 176.300 -0.198 0.000 0.937 159 R CA 0.251 56.240 56.100 -0.184 0.000 1.127 159 R CB 0.441 30.672 30.300 -0.116 0.000 1.745 159 R HN -0.070 nan 8.270 nan 0.000 0.485 160 D N -1.644 118.607 120.400 -0.247 0.000 2.458 160 D HA -0.106 4.534 4.640 0.000 0.000 0.173 160 D C 0.510 176.726 176.300 -0.140 0.000 0.913 160 D CA 1.549 55.442 54.000 -0.178 0.000 0.996 160 D CB -1.095 39.633 40.800 -0.120 0.000 1.052 160 D HN 0.379 nan 8.370 nan 0.000 0.478 161 G N 0.067 108.784 108.800 -0.138 0.000 2.510 161 G HA2 0.433 4.393 3.960 0.000 0.000 0.280 161 G HA3 0.433 4.393 3.960 0.000 0.000 0.280 161 G C 0.205 175.041 174.900 -0.107 0.000 1.386 161 G CA 0.130 45.173 45.100 -0.095 0.000 1.047 161 G HN 0.364 nan 8.290 nan 0.000 0.527 162 N N -1.590 117.074 118.700 -0.060 0.000 2.482 162 N HA 0.481 5.222 4.740 0.000 0.000 0.260 162 N C -0.156 175.332 175.510 -0.036 0.000 1.236 162 N CA -0.314 52.715 53.050 -0.035 0.000 0.938 162 N CB 1.308 39.794 38.487 -0.001 0.000 1.128 162 N HN 0.696 nan 8.380 nan 0.000 0.448 163 R N -0.492 120.024 120.500 0.027 0.000 2.728 163 R HA 0.235 4.575 4.340 0.000 0.000 0.274 163 R C -1.715 174.715 176.300 0.216 0.000 1.030 163 R CA -0.632 55.536 56.100 0.114 0.000 0.876 163 R CB 1.152 31.529 30.300 0.129 0.000 1.259 163 R HN 0.741 nan 8.270 nan 0.000 0.468 164 Q N 1.058 120.935 119.800 0.129 0.000 2.256 164 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 164 Q C -0.958 175.058 176.000 0.027 0.000 0.916 164 Q CA -0.760 55.082 55.803 0.064 0.000 0.932 164 Q CB 2.121 30.877 28.738 0.030 0.000 1.207 164 Q HN 0.311 nan 8.270 nan 0.000 0.426 165 V N 5.348 125.228 119.914 -0.056 0.000 2.328 165 V HA 0.264 4.385 4.120 0.000 0.000 0.278 165 V C -2.157 173.830 176.094 -0.178 0.000 1.021 165 V CA -2.168 59.995 62.300 -0.228 0.000 0.838 165 V CB 0.825 32.311 31.823 -0.563 0.000 0.999 165 V HN 0.688 nan 8.190 nan 0.000 0.447 166 P HA 0.182 nan 4.420 nan 0.000 0.262 166 P C -0.599 176.624 177.300 -0.129 0.000 1.182 166 P CA 0.521 63.558 63.100 -0.104 0.000 0.761 166 P CB 0.549 32.207 31.700 -0.070 0.000 0.795 167 I N 3.658 124.174 120.570 -0.091 0.000 2.498 167 I HA 0.399 4.570 4.170 0.000 0.000 0.290 167 I C 0.472 176.569 176.117 -0.033 0.000 1.032 167 I CA -0.683 60.571 61.300 -0.077 0.000 1.073 167 I CB 1.923 39.868 38.000 -0.092 0.000 1.251 167 I HN 0.513 nan 8.210 nan 0.000 0.426 168 C N 2.885 122.175 119.300 -0.017 0.000 3.259 168 C HA 1.086 5.546 4.460 0.000 0.000 0.328 168 C C 0.142 175.135 174.990 0.005 0.000 1.425 168 C CA -0.463 58.556 59.018 0.001 0.000 1.465 168 C CB 1.168 28.919 27.740 0.018 0.000 1.890 168 C HN 1.127 nan 8.230 nan 0.000 0.450 169 G N -0.058 108.749 108.800 0.011 0.000 2.368 169 G HA2 0.349 4.309 3.960 0.000 0.000 0.302 169 G HA3 0.349 4.309 3.960 0.000 0.000 0.302 169 G C -0.919 173.987 174.900 0.010 0.000 1.329 169 G CA 0.130 45.238 45.100 0.012 0.000 0.935 169 G HN 0.633 nan 8.290 nan 0.000 0.590 170 D N -0.479 119.927 120.400 0.010 0.000 2.355 170 D HA 0.103 4.743 4.640 0.000 0.000 0.206 170 D C 0.928 177.232 176.300 0.007 0.000 1.010 170 D CA 0.769 54.776 54.000 0.012 0.000 0.875 170 D CB 0.609 41.418 40.800 0.014 0.000 0.966 170 D HN 0.391 nan 8.370 nan 0.000 0.512 171 Q N 0.895 120.696 119.800 0.001 0.000 2.347 171 Q HA 0.180 4.521 4.340 0.000 0.000 0.262 171 Q C -2.026 173.973 176.000 -0.002 0.000 0.980 171 Q CA -1.991 53.812 55.803 -0.001 0.000 0.867 171 Q CB 2.317 31.052 28.738 -0.005 0.000 1.242 171 Q HN -0.148 nan 8.270 nan 0.000 0.453 172 P HA -0.184 nan 4.420 nan 0.000 0.216 172 P C 0.232 177.533 177.300 0.002 0.000 1.153 172 P CA 1.342 64.443 63.100 0.003 0.000 0.858 172 P CB 0.465 32.168 31.700 0.005 0.000 0.789 173 E N -0.312 119.888 120.200 0.001 0.000 2.072 173 E HA -0.109 4.241 4.350 0.000 0.000 0.191 173 E C 2.184 178.782 176.600 -0.003 0.000 0.985 173 E CA 1.455 57.856 56.400 0.001 0.000 0.801 173 E CB -1.092 28.609 29.700 0.001 0.000 0.750 173 E HN 0.145 nan 8.360 nan 0.000 0.452 174 A N 1.304 124.117 122.820 -0.012 0.000 1.877 174 A HA -0.250 4.070 4.320 0.000 0.000 0.216 174 A C 1.958 179.528 177.584 -0.023 0.000 1.186 174 A CA 1.675 53.697 52.037 -0.026 0.000 0.620 174 A CB -0.373 18.606 19.000 -0.035 0.000 0.822 174 A HN 0.063 nan 8.150 nan 0.000 0.443 175 K N -0.930 119.461 120.400 -0.014 0.000 2.097 175 K HA -0.173 4.147 4.320 0.000 0.000 0.206 175 K C 2.387 178.988 176.600 0.003 0.000 1.049 175 K CA 1.493 57.774 56.287 -0.009 0.000 0.933 175 K CB -0.186 32.311 32.500 -0.006 0.000 0.717 175 K HN 0.506 nan 8.250 nan 0.000 0.442 176 R N 0.853 121.359 120.500 0.009 0.000 2.073 176 R HA -0.134 4.206 4.340 0.000 0.000 0.234 176 R C 2.236 178.556 176.300 0.034 0.000 1.134 176 R CA 1.438 57.551 56.100 0.022 0.000 0.952 176 R CB -0.251 30.062 30.300 0.021 0.000 0.850 176 R HN 0.165 nan 8.270 nan 0.000 0.433 177 A N 0.286 123.121 122.820 0.025 0.000 1.908 177 A HA -0.132 4.188 4.320 0.000 0.000 0.218 177 A C 2.239 179.850 177.584 0.045 0.000 1.181 177 A CA 1.848 53.905 52.037 0.034 0.000 0.627 177 A CB -0.548 18.456 19.000 0.007 0.000 0.818 177 A HN 0.256 nan 8.150 nan 0.000 0.445 178 V N -0.307 119.621 119.914 0.023 0.000 2.548 178 V HA -0.153 3.967 4.120 0.000 0.000 0.249 178 V C 2.693 178.855 176.094 0.113 0.000 1.055 178 V CA 2.018 64.351 62.300 0.055 0.000 1.065 178 V CB -0.633 31.196 31.823 0.010 0.000 0.681 178 V HN 0.548 nan 8.190 nan 0.000 0.462 179 S N -0.018 115.724 115.700 0.070 0.000 2.356 179 S HA -0.217 4.253 4.470 0.000 0.000 0.223 179 S C 1.917 176.587 174.600 0.116 0.000 1.032 179 S CA 1.572 59.815 58.200 0.071 0.000 1.005 179 S CB -0.271 62.953 63.200 0.040 0.000 0.867 179 S HN 0.690 nan 8.310 nan 0.000 0.449 180 E N 0.734 121.004 120.200 0.117 0.000 2.118 180 E HA -0.147 4.203 4.350 0.000 0.000 0.195 180 E C 2.035 178.770 176.600 0.225 0.000 0.992 180 E CA 1.006 57.495 56.400 0.148 0.000 0.804 180 E CB -0.197 29.584 29.700 0.136 0.000 0.741 180 E HN 0.449 nan 8.360 nan 0.000 0.458 181 M N 0.371 120.105 119.600 0.223 0.000 2.132 181 M HA -0.119 4.361 4.480 0.000 0.000 0.263 181 M C 2.309 178.787 176.300 0.297 0.000 1.065 181 M CA 1.442 56.879 55.300 0.228 0.000 1.122 181 M CB -0.016 32.627 32.600 0.072 0.000 1.365 181 M HN 0.145 nan 8.290 nan 0.000 0.411 182 A N 0.628 123.657 122.820 0.349 0.000 1.892 182 A HA -0.197 4.123 4.320 0.000 0.000 0.218 182 A C 2.001 179.813 177.584 0.381 0.000 1.188 182 A CA 1.719 54.020 52.037 0.440 0.000 0.631 182 A CB -1.148 17.989 19.000 0.228 0.000 0.822 182 A HN 0.571 nan 8.150 nan 0.000 0.447 183 L N -0.900 120.474 121.223 0.252 0.000 2.017 183 L HA -0.211 4.129 4.340 0.000 0.000 0.208 183 L C 3.109 180.089 176.870 0.183 0.000 1.073 183 L CA 1.159 56.110 54.840 0.185 0.000 0.745 183 L CB -0.560 41.577 42.059 0.131 0.000 0.894 183 L HN 0.442 nan 8.230 nan 0.000 0.432 184 A N -0.365 122.599 122.820 0.240 0.000 1.978 184 A HA -0.209 4.111 4.320 0.000 0.000 0.220 184 A C 2.180 179.905 177.584 0.236 0.000 1.170 184 A CA 1.715 53.897 52.037 0.240 0.000 0.636 184 A CB -0.509 18.724 19.000 0.389 0.000 0.810 184 A HN 0.430 nan 8.150 nan 0.000 0.448 185 M N -1.417 118.361 119.600 0.297 0.000 2.618 185 M HA 0.168 4.649 4.480 0.000 0.000 0.240 185 M C 1.305 177.623 176.300 0.030 0.000 1.123 185 M CA 0.827 56.276 55.300 0.249 0.000 1.060 185 M CB 0.194 33.053 32.600 0.431 0.000 1.535 185 M HN 0.618 nan 8.290 nan 0.000 0.507 186 G N 0.370 109.170 108.800 0.001 0.000 2.141 186 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 186 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 186 G C -0.106 174.600 174.900 -0.322 0.000 0.984 186 G CA -0.473 44.515 45.100 -0.186 0.000 0.660 186 G HN 0.358 nan 8.290 nan 0.000 0.525 187 F N -1.017 118.975 119.950 0.071 0.000 2.403 187 F HA 0.870 5.397 4.527 0.000 0.000 0.326 187 F C 0.624 176.441 175.800 0.028 0.000 1.099 187 F CA -1.184 56.848 58.000 0.053 0.000 1.036 187 F CB 1.236 40.286 39.000 0.083 0.000 1.336 187 F HN 0.020 nan 8.300 nan 0.000 0.497 188 M N 4.370 124.103 119.600 0.221 0.000 1.999 188 M HA 0.415 4.895 4.480 0.000 0.000 0.299 188 M C -2.831 173.507 176.300 0.062 0.000 0.900 188 M CA -2.862 52.502 55.300 0.107 0.000 0.904 188 M CB 0.815 33.456 32.600 0.068 0.000 1.477 188 M HN 0.031 nan 8.290 nan 0.000 0.403 189 P HA 0.206 nan 4.420 nan 0.000 0.271 189 P C -1.119 176.172 177.300 -0.015 0.000 1.218 189 P CA -0.196 62.891 63.100 -0.021 0.000 0.780 189 P CB 0.939 32.633 31.700 -0.010 0.000 0.901 190 V N 3.032 122.923 119.914 -0.037 0.000 2.447 190 V HA 0.150 4.270 4.120 0.000 0.000 0.292 190 V C -0.041 176.037 176.094 -0.026 0.000 1.021 190 V CA -0.552 61.735 62.300 -0.022 0.000 0.850 190 V CB 1.457 33.268 31.823 -0.021 0.000 1.005 190 V HN 0.498 nan 8.190 nan 0.000 0.426 191 D N 5.277 125.669 120.400 -0.013 0.000 2.371 191 D HA 0.207 4.847 4.640 0.000 0.000 0.256 191 D C 0.602 176.900 176.300 -0.005 0.000 1.193 191 D CA -0.056 53.938 54.000 -0.010 0.000 0.881 191 D CB 1.221 42.020 40.800 -0.002 0.000 1.143 191 D HN 0.340 nan 8.370 nan 0.000 0.473 192 M N 2.425 122.022 119.600 -0.005 0.000 2.356 192 M HA 0.250 4.730 4.480 0.000 0.000 0.262 192 M C 1.096 177.406 176.300 0.016 0.000 1.097 192 M CA -0.144 55.160 55.300 0.006 0.000 0.991 192 M CB -0.216 32.386 32.600 0.004 0.000 1.450 192 M HN 0.603 nan 8.290 nan 0.000 0.495 193 G N 1.233 110.040 108.800 0.013 0.000 2.475 193 G HA2 -0.217 3.744 3.960 0.000 0.000 0.223 193 G HA3 -0.217 3.744 3.960 0.000 0.000 0.223 193 G C -0.117 174.795 174.900 0.020 0.000 1.201 193 G CA -0.103 45.008 45.100 0.018 0.000 0.962 193 G HN 0.534 nan 8.290 nan 0.000 0.586 194 S N -0.591 115.125 115.700 0.026 0.000 2.661 194 S HA 0.550 5.021 4.470 0.000 0.000 0.265 194 S C 1.541 176.164 174.600 0.039 0.000 1.225 194 S CA 0.482 58.699 58.200 0.028 0.000 0.986 194 S CB 1.393 64.609 63.200 0.028 0.000 1.008 194 S HN 1.681 nan 8.310 nan 0.000 0.565 195 L N 1.060 122.308 121.223 0.041 0.000 2.362 195 L HA 0.154 4.494 4.340 0.000 0.000 0.219 195 L C 2.533 179.450 176.870 0.078 0.000 1.134 195 L CA 1.797 56.670 54.840 0.056 0.000 0.807 195 L CB -1.264 40.826 42.059 0.052 0.000 0.927 195 L HN 0.921 nan 8.230 nan 0.000 0.447 196 A N -2.014 120.848 122.820 0.069 0.000 2.121 196 A HA -0.116 4.204 4.320 0.000 0.000 0.218 196 A C 2.305 179.957 177.584 0.114 0.000 1.154 196 A CA 1.526 53.612 52.037 0.082 0.000 0.679 196 A CB -0.521 18.512 19.000 0.054 0.000 0.795 196 A HN 0.439 nan 8.150 nan 0.000 0.458 197 S N -0.308 115.453 115.700 0.101 0.000 2.561 197 S HA 0.180 4.650 4.470 0.000 0.000 0.225 197 S C 2.003 176.687 174.600 0.139 0.000 0.977 197 S CA 0.565 58.834 58.200 0.115 0.000 0.926 197 S CB -0.144 63.099 63.200 0.073 0.000 0.769 197 S HN 0.756 nan 8.310 nan 0.000 0.533 198 A N 0.425 123.334 122.820 0.149 0.000 1.972 198 A HA -0.129 4.191 4.320 0.000 0.000 0.219 198 A C 1.734 179.439 177.584 0.203 0.000 1.169 198 A CA 1.053 53.177 52.037 0.145 0.000 0.635 198 A CB -0.806 18.280 19.000 0.144 0.000 0.810 198 A HN 0.719 nan 8.150 nan 0.000 0.446 199 W N 0.804 122.168 121.300 0.105 0.000 2.355 199 W HA -0.151 4.510 4.660 0.000 0.000 0.309 199 W C 2.015 178.664 176.519 0.217 0.000 1.206 199 W CA 1.987 59.436 57.345 0.174 0.000 1.284 199 W CB -0.118 29.418 29.460 0.126 0.000 1.145 199 W HN 0.465 nan 8.180 nan 0.000 0.502 200 E N -0.496 119.879 120.200 0.292 0.000 2.077 200 E HA -0.234 4.116 4.350 0.000 0.000 0.193 200 E C 2.101 178.665 176.600 -0.059 0.000 0.989 200 E CA 1.990 58.448 56.400 0.097 0.000 0.800 200 E CB -0.575 29.234 29.700 0.181 0.000 0.746 200 E HN 0.089 nan 8.360 nan 0.000 0.452 201 V N 1.495 121.402 119.914 -0.012 0.000 2.332 201 V HA -0.276 3.844 4.120 0.000 0.000 0.248 201 V C 1.964 177.983 176.094 -0.126 0.000 1.055 201 V CA 1.900 64.168 62.300 -0.053 0.000 1.038 201 V CB -0.434 31.381 31.823 -0.013 0.000 0.651 201 V HN 0.266 nan 8.190 nan 0.000 0.450 202 E N -0.042 120.066 120.200 -0.154 0.000 2.265 202 E HA -0.142 4.208 4.350 0.000 0.000 0.196 202 E C 2.185 178.469 176.600 -0.526 0.000 0.996 202 E CA 1.048 57.302 56.400 -0.243 0.000 0.832 202 E CB -0.221 29.399 29.700 -0.133 0.000 0.756 202 E HN 0.629 nan 8.360 nan 0.000 0.491 203 A N 0.701 123.092 122.820 -0.716 0.000 2.119 203 A HA -0.003 4.317 4.320 0.000 0.000 0.216 203 A C 1.173 178.531 177.584 -0.377 0.000 1.152 203 A CA 0.170 51.727 52.037 -0.799 0.000 0.708 203 A CB -0.230 18.344 19.000 -0.710 0.000 0.805 203 A HN 0.119 nan 8.150 nan 0.000 0.460 204 M N 1.997 121.447 119.600 -0.251 0.000 2.252 204 M HA 0.142 4.622 4.480 0.000 0.000 0.348 204 M C -2.081 174.145 176.300 -0.124 0.000 1.334 204 M CA -1.334 53.878 55.300 -0.146 0.000 1.071 204 M CB 0.149 32.688 32.600 -0.101 0.000 1.763 204 M HN 0.072 nan 8.290 nan 0.000 0.452 205 P HA 0.066 nan 4.420 nan 0.000 0.269 205 P C -0.817 176.462 177.300 -0.034 0.000 1.209 205 P CA -0.498 62.565 63.100 -0.061 0.000 0.776 205 P CB 0.501 32.177 31.700 -0.040 0.000 0.876 206 L N 3.636 124.847 121.223 -0.020 0.000 2.416 206 L HA 0.195 4.535 4.340 0.000 0.000 0.272 206 L C 0.358 177.248 176.870 0.033 0.000 1.161 206 L CA 0.463 55.311 54.840 0.012 0.000 0.845 206 L CB -0.061 42.011 42.059 0.022 0.000 1.119 206 L HN 0.245 nan 8.230 nan 0.000 0.464 207 R N 5.512 126.047 120.500 0.057 0.000 2.445 207 R HA 0.512 4.852 4.340 0.000 0.000 0.308 207 R C -0.819 175.540 176.300 0.098 0.000 0.961 207 R CA -0.833 55.308 56.100 0.068 0.000 0.862 207 R CB 1.254 31.596 30.300 0.070 0.000 1.144 207 R HN 0.485 nan 8.270 nan 0.000 0.447 208 L N 0.000 121.279 121.223 0.094 0.000 2.949 208 L HA 0.000 4.340 4.340 0.000 0.000 0.249 208 L CA 0.000 54.913 54.840 0.121 0.000 0.813 208 L CB 0.000 42.123 42.059 0.107 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502