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 2eak_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQAPYLSPAV PFSGTIQGGL QDGLQITVNG TVLSSSGTRF AVNFQTGFSG DATA SEQUENCE NDIAFHFNPR FEDGGYVVCN TRQNGSWGPE ERKTHMPFQK GMPFDLCFLV DATA SEQUENCE QSSDFKVMVN GILFVQYFHR VPFHRVDTIS VNGSVQLSYI SFQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.335 174.600 -0.442 0.000 1.055 6 S CA 0.000 57.792 58.200 -0.680 0.000 1.107 6 S CB 0.000 62.872 63.200 -0.546 0.000 0.593 7 Q N 0.444 120.166 119.800 -0.131 0.000 3.737 7 Q HA 0.621 4.961 4.340 -0.000 0.000 0.182 7 Q C -1.322 174.688 176.000 0.016 0.000 0.855 7 Q CA -0.283 55.552 55.803 0.053 0.000 0.781 7 Q CB 0.602 29.495 28.738 0.259 0.000 1.464 7 Q HN 1.074 nan 8.270 nan 0.000 0.462 8 A N 3.508 126.310 122.820 -0.030 0.000 2.303 8 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 8 A C -2.483 175.093 177.584 -0.012 0.000 1.149 8 A CA -1.480 50.539 52.037 -0.030 0.000 0.822 8 A CB 0.488 19.448 19.000 -0.067 0.000 1.131 8 A HN 0.576 nan 8.150 nan 0.000 0.493 9 P HA 0.231 nan 4.420 nan 0.000 0.276 9 P C -1.298 175.967 177.300 -0.058 0.000 1.261 9 P CA -0.030 63.096 63.100 0.043 0.000 0.800 9 P CB 0.299 32.002 31.700 0.005 0.000 1.066 10 Y N -0.074 120.318 120.300 0.152 0.000 2.383 10 Y HA 0.313 4.863 4.550 -0.000 0.000 0.344 10 Y C 0.641 176.556 175.900 0.025 0.000 0.986 10 Y CA -0.198 57.956 58.100 0.090 0.000 1.175 10 Y CB 0.299 38.760 38.460 0.001 0.000 1.152 10 Y HN 0.025 nan 8.280 nan 0.000 0.511 11 L N 2.855 124.174 121.223 0.160 0.000 2.289 11 L HA 0.289 4.629 4.340 -0.000 0.000 0.285 11 L C 0.619 177.538 176.870 0.081 0.000 1.049 11 L CA -0.698 54.206 54.840 0.106 0.000 0.804 11 L CB 1.169 43.263 42.059 0.059 0.000 1.195 11 L HN 0.742 nan 8.230 nan 0.000 0.428 12 S N 1.664 117.396 115.700 0.054 0.000 3.477 12 S HA -0.110 4.360 4.470 -0.000 0.000 0.371 12 S C -2.074 172.527 174.600 0.001 0.000 0.965 12 S CA -0.268 57.938 58.200 0.010 0.000 1.239 12 S CB -1.712 61.498 63.200 0.017 0.000 0.918 12 S HN 0.520 nan 8.310 nan 0.000 0.498 13 P HA 0.459 nan 4.420 nan 0.000 0.276 13 P C 0.021 177.315 177.300 -0.009 0.000 1.230 13 P CA -0.233 62.837 63.100 -0.050 0.000 0.776 13 P CB 0.633 32.070 31.700 -0.438 0.000 0.888 14 A N 3.303 126.175 122.820 0.086 0.000 2.462 14 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 14 A C 0.061 177.710 177.584 0.109 0.000 1.076 14 A CA -0.244 51.839 52.037 0.077 0.000 0.773 14 A CB 0.012 19.064 19.000 0.087 0.000 1.010 14 A HN 0.401 nan 8.150 nan 0.000 0.493 15 V N 4.765 124.716 119.914 0.062 0.000 2.435 15 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 15 V C -1.723 174.406 176.094 0.058 0.000 1.030 15 V CA -1.074 61.269 62.300 0.072 0.000 0.881 15 V CB 1.237 33.077 31.823 0.028 0.000 0.983 15 V HN 0.977 nan 8.190 nan 0.000 0.445 16 P HA 0.363 nan 4.420 nan 0.000 0.275 16 P C -1.196 176.172 177.300 0.114 0.000 1.227 16 P CA -0.189 62.953 63.100 0.070 0.000 0.781 16 P CB 0.805 32.523 31.700 0.030 0.000 0.906 17 F N 1.014 120.934 119.950 -0.049 0.000 2.532 17 F HA 0.566 5.093 4.527 -0.000 0.000 0.321 17 F C -0.666 175.077 175.800 -0.095 0.000 1.089 17 F CA -0.452 57.505 58.000 -0.072 0.000 0.926 17 F CB 2.197 41.134 39.000 -0.105 0.000 1.168 17 F HN 0.325 nan 8.300 nan 0.000 0.459 18 S N 3.130 118.190 115.700 -1.066 0.000 2.619 18 S HA 0.822 5.292 4.470 -0.000 0.000 0.280 18 S C -0.809 173.067 174.600 -1.207 0.000 1.150 18 S CA -0.169 57.511 58.200 -0.867 0.000 0.978 18 S CB 1.120 64.128 63.200 -0.319 0.000 1.041 18 S HN 1.256 nan 8.310 nan 0.000 0.485 19 G N 2.004 110.273 108.800 -0.885 0.000 2.706 19 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 19 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 19 G C -0.835 174.084 174.900 0.031 0.000 1.403 19 G CA -0.505 44.316 45.100 -0.465 0.000 0.954 19 G HN 0.618 nan 8.290 nan 0.000 0.500 20 T N 1.365 116.026 114.554 0.177 0.000 2.934 20 T HA 0.173 4.523 4.350 -0.000 0.000 0.306 20 T C 0.609 175.456 174.700 0.244 0.000 1.042 20 T CA 0.629 62.844 62.100 0.191 0.000 1.145 20 T CB 0.323 69.278 68.868 0.146 0.000 0.982 20 T HN 0.275 nan 8.240 nan 0.000 0.544 21 I N 3.399 124.065 120.570 0.160 0.000 2.297 21 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 21 I C 0.491 176.585 176.117 -0.038 0.000 1.033 21 I CA -0.665 60.651 61.300 0.028 0.000 1.253 21 I CB 1.109 39.243 38.000 0.222 0.000 1.396 21 I HN 0.502 nan 8.210 nan 0.000 0.476 22 Q N 5.184 124.884 119.800 -0.167 0.000 2.271 22 Q HA 0.259 4.599 4.340 -0.000 0.000 0.273 22 Q C 1.037 177.014 176.000 -0.038 0.000 1.051 22 Q CA 1.200 56.950 55.803 -0.088 0.000 0.901 22 Q CB 0.615 29.279 28.738 -0.123 0.000 1.174 22 Q HN 0.865 nan 8.270 nan 0.000 0.385 23 G N 2.721 111.527 108.800 0.010 0.000 2.179 23 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.260 23 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.260 23 G C 0.665 175.613 174.900 0.079 0.000 0.977 23 G CA 0.203 45.327 45.100 0.039 0.000 0.641 23 G HN 1.699 nan 8.290 nan 0.000 0.533 24 G N -0.965 107.889 108.800 0.091 0.000 2.806 24 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.236 24 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.236 24 G C 0.137 175.151 174.900 0.190 0.000 1.387 24 G CA -0.232 44.956 45.100 0.147 0.000 0.884 24 G HN 1.301 nan 8.290 nan 0.000 0.560 25 L N 0.854 122.229 121.223 0.253 0.000 2.455 25 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 25 L C 0.620 177.680 176.870 0.317 0.000 1.174 25 L CA 0.156 55.160 54.840 0.273 0.000 0.869 25 L CB 0.582 42.822 42.059 0.302 0.000 1.130 25 L HN 0.530 nan 8.230 nan 0.000 0.474 26 Q N 1.616 121.539 119.800 0.204 0.000 2.389 26 Q HA 0.218 4.558 4.340 -0.000 0.000 0.277 26 Q C -1.160 174.867 176.000 0.045 0.000 1.082 26 Q CA -0.970 54.967 55.803 0.224 0.000 0.810 26 Q CB 2.412 31.238 28.738 0.147 0.000 1.374 26 Q HN 0.495 nan 8.270 nan 0.000 0.422 27 D N -0.161 120.270 120.400 0.052 0.000 2.586 27 D HA 0.192 4.832 4.640 -0.000 0.000 0.234 27 D C 1.117 177.387 176.300 -0.049 0.000 1.132 27 D CA 2.388 56.327 54.000 -0.102 0.000 0.860 27 D CB 0.285 41.094 40.800 0.014 0.000 1.159 27 D HN 0.736 nan 8.370 nan 0.000 0.490 28 G N 2.573 111.323 108.800 -0.084 0.000 2.213 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 28 G C 0.305 175.211 174.900 0.010 0.000 0.991 28 G CA 0.135 45.219 45.100 -0.026 0.000 0.629 28 G HN 0.679 nan 8.290 nan 0.000 0.517 29 L N 1.655 122.889 121.223 0.018 0.000 2.455 29 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 29 L C 0.331 177.277 176.870 0.126 0.000 1.174 29 L CA 0.398 55.297 54.840 0.098 0.000 0.869 29 L CB 0.640 42.781 42.059 0.136 0.000 1.130 29 L HN 0.366 nan 8.230 nan 0.000 0.474 30 Q N 5.388 125.294 119.800 0.175 0.000 2.333 30 Q HA 0.534 4.874 4.340 -0.000 0.000 0.265 30 Q C -1.319 174.831 176.000 0.251 0.000 0.989 30 Q CA -0.556 55.359 55.803 0.187 0.000 0.842 30 Q CB 2.120 30.937 28.738 0.131 0.000 1.262 30 Q HN 0.551 nan 8.270 nan 0.000 0.451 31 I N 1.731 122.491 120.570 0.318 0.000 2.355 31 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 31 I C -0.167 176.123 176.117 0.288 0.000 0.999 31 I CA -0.160 61.323 61.300 0.304 0.000 1.163 31 I CB 1.978 40.304 38.000 0.543 0.000 1.316 31 I HN 0.395 nan 8.210 nan 0.000 0.454 32 T N 5.624 120.237 114.554 0.099 0.000 2.795 32 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 32 T C -0.259 174.479 174.700 0.063 0.000 0.980 32 T CA -0.476 61.692 62.100 0.113 0.000 1.012 32 T CB 1.382 70.322 68.868 0.120 0.000 0.936 32 T HN 0.205 nan 8.240 nan 0.000 0.457 33 V N 5.058 125.040 119.914 0.113 0.000 2.326 33 V HA 0.411 4.531 4.120 -0.000 0.000 0.281 33 V C 0.025 176.088 176.094 -0.052 0.000 1.015 33 V CA -0.984 61.355 62.300 0.065 0.000 0.823 33 V CB 1.130 33.114 31.823 0.269 0.000 1.009 33 V HN 0.778 nan 8.190 nan 0.000 0.436 34 N N 3.646 122.086 118.700 -0.434 0.000 2.417 34 N HA 0.738 5.478 4.740 -0.000 0.000 0.274 34 N C -0.062 174.979 175.510 -0.782 0.000 0.987 34 N CA 0.377 52.993 53.050 -0.722 0.000 0.912 34 N CB 2.378 40.076 38.487 -1.315 0.000 1.177 34 N HN 0.809 nan 8.380 nan 0.000 0.490 35 G N 1.119 109.225 108.800 -1.157 0.000 2.588 35 G HA2 0.400 4.360 3.960 -0.000 0.000 0.281 35 G HA3 0.400 4.360 3.960 -0.000 0.000 0.281 35 G C -1.715 172.514 174.900 -1.119 0.000 1.223 35 G CA -0.271 44.245 45.100 -0.973 0.000 0.871 35 G HN 0.377 nan 8.290 nan 0.000 0.492 36 T N 0.208 114.390 114.554 -0.620 0.000 2.971 36 T HA 0.509 4.859 4.350 -0.000 0.000 0.304 36 T C -0.485 174.193 174.700 -0.036 0.000 1.038 36 T CA -0.349 61.603 62.100 -0.246 0.000 1.007 36 T CB 1.929 70.691 68.868 -0.178 0.000 1.055 36 T HN 0.567 nan 8.240 nan 0.000 0.451 37 V N 4.359 124.343 119.914 0.117 0.000 2.529 37 V HA 0.142 4.262 4.120 -0.000 0.000 0.292 37 V C 0.801 176.824 176.094 -0.119 0.000 1.028 37 V CA -0.429 61.837 62.300 -0.058 0.000 1.074 37 V CB -0.003 31.793 31.823 -0.045 0.000 0.958 37 V HN 0.708 nan 8.190 nan 0.000 0.481 38 L N 4.061 125.199 121.223 -0.141 0.000 2.506 38 L HA 0.046 4.386 4.340 -0.000 0.000 0.281 38 L C 1.563 178.346 176.870 -0.146 0.000 1.228 38 L CA 0.260 55.027 54.840 -0.121 0.000 0.850 38 L CB 0.331 42.333 42.059 -0.094 0.000 1.110 38 L HN 0.713 nan 8.230 nan 0.000 0.496 39 S N -0.126 115.508 115.700 -0.109 0.000 2.496 39 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 39 S C 1.143 175.686 174.600 -0.097 0.000 0.996 39 S CA 0.523 58.659 58.200 -0.106 0.000 0.927 39 S CB 0.041 63.196 63.200 -0.074 0.000 0.774 39 S HN 0.871 nan 8.310 nan 0.000 0.524 40 S N 1.899 117.550 115.700 -0.081 0.000 2.536 40 S HA 0.117 4.587 4.470 -0.000 0.000 0.248 40 S C 0.922 175.484 174.600 -0.064 0.000 1.287 40 S CA 0.270 58.434 58.200 -0.060 0.000 0.978 40 S CB 0.202 63.376 63.200 -0.044 0.000 0.992 40 S HN 0.345 nan 8.310 nan 0.000 0.539 41 S N -1.765 113.912 115.700 -0.039 0.000 2.843 41 S HA 0.533 5.003 4.470 -0.000 0.000 0.249 41 S C 0.759 175.355 174.600 -0.006 0.000 1.047 41 S CA 0.048 58.233 58.200 -0.025 0.000 1.042 41 S CB -0.321 62.869 63.200 -0.016 0.000 0.936 41 S HN 2.258 nan 8.310 nan 0.000 0.531 42 G N 1.838 110.638 108.800 0.000 0.000 2.473 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.289 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.289 42 G C 0.373 175.284 174.900 0.017 0.000 1.084 42 G CA 0.281 45.378 45.100 -0.005 0.000 1.215 42 G HN 1.240 nan 8.290 nan 0.000 0.527 43 T N -3.037 111.561 114.554 0.073 0.000 3.044 43 T HA 0.499 4.849 4.350 -0.000 0.000 0.260 43 T C 0.811 175.668 174.700 0.262 0.000 1.019 43 T CA 0.307 62.506 62.100 0.166 0.000 0.921 43 T CB 0.605 69.535 68.868 0.104 0.000 1.053 43 T HN 0.741 nan 8.240 nan 0.000 0.533 44 R N 0.550 121.158 120.500 0.180 0.000 2.739 44 R HA 0.662 5.002 4.340 -0.000 0.000 0.271 44 R C -1.693 174.699 176.300 0.154 0.000 1.010 44 R CA -0.868 55.270 56.100 0.063 0.000 0.897 44 R CB 1.641 31.878 30.300 -0.104 0.000 1.236 44 R HN 0.360 nan 8.270 nan 0.000 0.466 45 F N -1.109 118.764 119.950 -0.129 0.000 2.643 45 F HA 0.915 5.442 4.527 -0.000 0.000 0.314 45 F C -1.693 173.956 175.800 -0.252 0.000 1.096 45 F CA -1.105 56.806 58.000 -0.148 0.000 0.953 45 F CB 1.967 40.901 39.000 -0.109 0.000 1.345 45 F HN 0.687 nan 8.300 nan 0.000 0.468 46 A N 1.546 124.300 122.820 -0.109 0.000 2.475 46 A HA 0.795 5.115 4.320 -0.000 0.000 0.301 46 A C -1.989 175.545 177.584 -0.083 0.000 1.059 46 A CA -0.877 50.984 52.037 -0.293 0.000 0.710 46 A CB 1.781 20.647 19.000 -0.223 0.000 1.288 46 A HN 0.900 nan 8.150 nan 0.000 0.408 47 V N 2.173 121.986 119.914 -0.168 0.000 2.409 47 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 47 V C -0.484 175.386 176.094 -0.375 0.000 1.020 47 V CA -0.596 61.580 62.300 -0.207 0.000 0.848 47 V CB 1.434 33.173 31.823 -0.140 0.000 0.990 47 V HN 0.927 nan 8.190 nan 0.000 0.430 48 N N 4.004 122.482 118.700 -0.369 0.000 2.372 48 N HA 0.610 5.350 4.740 -0.000 0.000 0.285 48 N C -1.386 173.861 175.510 -0.438 0.000 1.008 48 N CA -0.472 52.422 53.050 -0.259 0.000 0.880 48 N CB 1.733 40.185 38.487 -0.059 0.000 1.239 48 N HN 0.510 nan 8.380 nan 0.000 0.484 49 F N 2.418 122.290 119.950 -0.129 0.000 2.334 49 F HA 0.283 4.810 4.527 -0.000 0.000 0.367 49 F C 0.663 176.507 175.800 0.073 0.000 1.115 49 F CA -0.496 57.503 58.000 -0.001 0.000 1.116 49 F CB 0.720 39.750 39.000 0.049 0.000 1.230 49 F HN 0.393 nan 8.300 nan 0.000 0.484 50 Q N 0.666 120.560 119.800 0.158 0.000 2.587 50 Q HA 0.667 5.007 4.340 -0.000 0.000 0.293 50 Q C -1.363 174.688 176.000 0.087 0.000 1.083 50 Q CA -1.165 54.695 55.803 0.095 0.000 0.792 50 Q CB 2.080 30.817 28.738 -0.003 0.000 1.484 50 Q HN 0.307 nan 8.270 nan 0.000 0.446 51 T N 1.107 115.688 114.554 0.045 0.000 2.756 51 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 51 T C 0.185 174.899 174.700 0.023 0.000 0.985 51 T CA 0.426 62.547 62.100 0.035 0.000 0.955 51 T CB 0.596 69.472 68.868 0.012 0.000 0.930 51 T HN 1.015 nan 8.240 nan 0.000 0.451 52 G N 2.429 111.255 108.800 0.043 0.000 2.697 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 52 G C 0.240 175.184 174.900 0.074 0.000 1.346 52 G CA 0.169 45.310 45.100 0.068 0.000 0.887 52 G HN 0.616 nan 8.290 nan 0.000 0.569 53 F N 1.510 121.436 119.950 -0.040 0.000 2.473 53 F HA 0.148 4.675 4.527 -0.000 0.000 0.294 53 F C 2.872 178.641 175.800 -0.051 0.000 1.103 53 F CA 1.757 59.725 58.000 -0.054 0.000 1.442 53 F CB -0.080 38.887 39.000 -0.055 0.000 1.097 53 F HN 0.687 nan 8.300 nan 0.000 0.547 54 S N -0.319 115.377 115.700 -0.007 0.000 2.402 54 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 54 S C 2.026 176.528 174.600 -0.163 0.000 1.021 54 S CA 0.892 59.059 58.200 -0.055 0.000 0.974 54 S CB -0.875 62.322 63.200 -0.005 0.000 0.800 54 S HN 0.816 nan 8.310 nan 0.000 0.484 55 G N 1.399 110.094 108.800 -0.175 0.000 2.162 55 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 55 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 55 G C 0.542 175.322 174.900 -0.200 0.000 0.976 55 G CA 0.512 45.506 45.100 -0.177 0.000 0.655 55 G HN 0.626 nan 8.290 nan 0.000 0.533 56 N N 0.354 118.955 118.700 -0.165 0.000 2.409 56 N HA 0.103 4.843 4.740 -0.000 0.000 0.179 56 N C -0.005 175.377 175.510 -0.213 0.000 1.032 56 N CA 0.869 53.800 53.050 -0.198 0.000 0.898 56 N CB 0.207 38.617 38.487 -0.128 0.000 0.971 56 N HN 0.380 nan 8.380 nan 0.000 0.441 57 D N 0.821 121.132 120.400 -0.149 0.000 2.408 57 D HA 0.244 4.884 4.640 -0.000 0.000 0.261 57 D C -0.803 175.462 176.300 -0.059 0.000 1.190 57 D CA -0.137 53.801 54.000 -0.103 0.000 0.910 57 D CB 1.265 42.033 40.800 -0.053 0.000 1.097 57 D HN 0.077 nan 8.370 nan 0.000 0.522 58 I N 1.881 122.405 120.570 -0.077 0.000 2.359 58 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 58 I C 1.479 177.692 176.117 0.160 0.000 1.018 58 I CA -0.423 60.895 61.300 0.031 0.000 1.173 58 I CB 1.840 39.840 38.000 0.001 0.000 1.326 58 I HN 0.274 nan 8.210 nan 0.000 0.462 59 A N 6.630 129.601 122.820 0.251 0.000 1.972 59 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 59 A C 0.589 178.476 177.584 0.505 0.000 1.169 59 A CA 1.590 53.855 52.037 0.380 0.000 0.635 59 A CB 0.089 19.359 19.000 0.450 0.000 0.810 59 A HN 0.555 nan 8.150 nan 0.000 0.446 60 F N -0.515 119.536 119.950 0.169 0.000 2.787 60 F HA 0.459 4.986 4.527 0.000 0.000 0.340 60 F C -1.151 174.662 175.800 0.020 0.000 1.232 60 F CA -1.923 56.028 58.000 -0.083 0.000 1.051 60 F CB 0.675 39.285 39.000 -0.650 0.000 1.330 60 F HN 0.216 nan 8.300 nan 0.000 0.522 61 H N 6.377 125.471 119.070 0.040 0.000 2.556 61 H HA 0.483 5.039 4.556 -0.000 0.000 0.310 61 H C -1.849 173.286 175.328 -0.321 0.000 1.057 61 H CA -0.485 55.509 56.048 -0.090 0.000 1.264 61 H CB 0.859 30.761 29.762 0.232 0.000 1.404 61 H HN 0.463 nan 8.280 nan 0.000 0.462 62 F N 5.659 125.054 119.950 -0.924 0.000 2.403 62 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 62 F C -1.027 174.266 175.800 -0.845 0.000 1.119 62 F CA -0.768 56.731 58.000 -0.834 0.000 1.007 62 F CB 0.821 39.334 39.000 -0.811 0.000 1.194 62 F HN 0.607 nan 8.300 nan 0.000 0.443 63 N N 7.607 125.595 118.700 -1.185 0.000 2.727 63 N HA 0.419 5.159 4.740 -0.000 0.000 0.252 63 N C -3.102 171.758 175.510 -1.083 0.000 1.283 63 N CA -2.298 50.098 53.050 -1.090 0.000 0.782 63 N CB 1.182 39.112 38.487 -0.929 0.000 1.199 63 N HN 0.120 nan 8.380 nan 0.000 0.520 64 P HA 0.118 nan 4.420 nan 0.000 0.264 64 P C -0.810 175.849 177.300 -1.068 0.000 1.193 64 P CA 0.351 62.708 63.100 -1.239 0.000 0.763 64 P CB 0.479 31.253 31.700 -1.544 0.000 0.810 65 R N 2.962 122.832 120.500 -1.050 0.000 2.476 65 R HA 0.388 4.728 4.340 -0.000 0.000 0.305 65 R C -0.651 175.218 176.300 -0.717 0.000 0.965 65 R CA -0.543 55.070 56.100 -0.812 0.000 0.867 65 R CB 1.041 30.791 30.300 -0.916 0.000 1.176 65 R HN 0.382 nan 8.270 nan 0.000 0.447 66 F N 2.334 122.179 119.950 -0.174 0.000 2.606 66 F HA 0.285 4.812 4.527 0.000 0.000 0.347 66 F C 0.170 175.953 175.800 -0.028 0.000 1.207 66 F CA -0.155 57.806 58.000 -0.067 0.000 1.306 66 F CB 0.309 39.294 39.000 -0.025 0.000 1.657 66 F HN 0.313 nan 8.300 nan 0.000 0.606 67 E N -0.384 119.856 120.200 0.066 0.000 2.390 67 E HA 0.243 4.593 4.350 -0.000 0.000 0.277 67 E C -0.983 175.734 176.600 0.195 0.000 0.939 67 E CA -1.090 55.379 56.400 0.116 0.000 0.769 67 E CB 1.623 31.378 29.700 0.092 0.000 1.251 67 E HN 0.143 nan 8.360 nan 0.000 0.450 68 D N 0.976 121.457 120.400 0.136 0.000 2.701 68 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 68 D C 0.816 177.165 176.300 0.082 0.000 1.155 68 D CA 1.858 55.911 54.000 0.087 0.000 0.649 68 D CB -1.454 39.372 40.800 0.044 0.000 1.050 68 D HN 0.962 nan 8.370 nan 0.000 0.425 69 G N -1.540 107.318 108.800 0.096 0.000 2.217 69 G HA2 0.172 4.132 3.960 -0.000 0.000 0.246 69 G HA3 0.172 4.132 3.960 -0.000 0.000 0.246 69 G C 0.717 175.684 174.900 0.111 0.000 0.990 69 G CA 0.655 45.808 45.100 0.089 0.000 0.627 69 G HN 1.730 nan 8.290 nan 0.000 0.522 70 G N -0.959 107.927 108.800 0.142 0.000 3.409 70 G HA2 0.489 4.449 3.960 -0.000 0.000 0.686 70 G HA3 0.489 4.449 3.960 -0.000 0.000 0.686 70 G C -0.403 174.563 174.900 0.111 0.000 1.017 70 G CA 0.236 45.364 45.100 0.046 0.000 0.854 70 G HN 2.260 nan 8.290 nan 0.000 0.508 71 Y N -1.385 118.790 120.300 -0.208 0.000 2.656 71 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 71 Y C -0.602 175.142 175.900 -0.260 0.000 1.179 71 Y CA -1.737 56.255 58.100 -0.179 0.000 1.050 71 Y CB 1.138 39.511 38.460 -0.145 0.000 1.308 71 Y HN 0.707 nan 8.280 nan 0.000 0.456 72 V N 2.722 122.538 119.914 -0.164 0.000 2.417 72 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 72 V C -0.431 175.517 176.094 -0.244 0.000 1.024 72 V CA -0.917 61.151 62.300 -0.387 0.000 0.861 72 V CB 1.373 33.027 31.823 -0.281 0.000 0.985 72 V HN 0.701 nan 8.190 nan 0.000 0.436 73 V N 3.825 123.512 119.914 -0.378 0.000 2.465 73 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 73 V C 0.012 175.981 176.094 -0.207 0.000 1.045 73 V CA -0.228 61.961 62.300 -0.186 0.000 0.938 73 V CB 1.370 33.087 31.823 -0.177 0.000 0.986 73 V HN 1.014 nan 8.190 nan 0.000 0.467 74 C N 5.361 124.660 119.300 -0.001 0.000 2.379 74 C HA 0.753 5.213 4.460 -0.000 0.000 0.323 74 C C 0.220 175.331 174.990 0.201 0.000 1.262 74 C CA -0.595 58.479 59.018 0.093 0.000 1.581 74 C CB 0.824 28.713 27.740 0.248 0.000 2.221 74 C HN 0.954 nan 8.230 nan 0.000 0.497 75 N N 0.152 118.988 118.700 0.226 0.000 3.020 75 N HA 0.568 5.308 4.740 -0.000 0.000 0.248 75 N C -1.545 174.297 175.510 0.553 0.000 1.480 75 N CA -0.202 53.107 53.050 0.432 0.000 0.874 75 N CB 2.287 40.977 38.487 0.339 0.000 1.433 75 N HN 0.594 nan 8.380 nan 0.000 0.530 76 T N 0.807 115.708 114.554 0.579 0.000 2.886 76 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 76 T C -0.656 174.199 174.700 0.259 0.000 1.012 76 T CA -0.515 61.847 62.100 0.436 0.000 0.982 76 T CB 1.561 70.677 68.868 0.413 0.000 1.018 76 T HN 0.350 nan 8.240 nan 0.000 0.451 77 R N 2.013 122.469 120.500 -0.074 0.000 2.445 77 R HA 0.498 4.838 4.340 -0.000 0.000 0.308 77 R C -1.020 175.145 176.300 -0.225 0.000 0.961 77 R CA -0.576 55.249 56.100 -0.458 0.000 0.862 77 R CB 1.003 30.613 30.300 -1.150 0.000 1.144 77 R HN 0.614 nan 8.270 nan 0.000 0.447 78 Q N 2.532 122.226 119.800 -0.177 0.000 2.292 78 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 78 Q C -0.809 175.126 176.000 -0.109 0.000 1.024 78 Q CA -0.840 54.907 55.803 -0.092 0.000 0.768 78 Q CB 1.975 30.700 28.738 -0.023 0.000 1.250 78 Q HN 0.689 nan 8.270 nan 0.000 0.447 79 N N 1.725 120.366 118.700 -0.098 0.000 2.702 79 N HA -0.287 4.453 4.740 -0.000 0.000 0.255 79 N C 0.545 175.984 175.510 -0.119 0.000 0.983 79 N CA 1.732 54.727 53.050 -0.090 0.000 0.768 79 N CB -0.946 37.509 38.487 -0.054 0.000 0.918 79 N HN 1.074 nan 8.380 nan 0.000 0.540 80 G N -2.390 106.295 108.800 -0.192 0.000 2.199 80 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 80 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 80 G C -0.015 174.717 174.900 -0.281 0.000 0.982 80 G CA 0.349 45.311 45.100 -0.230 0.000 0.632 80 G HN 0.708 nan 8.290 nan 0.000 0.529 81 S N 0.293 115.845 115.700 -0.247 0.000 2.433 81 S HA 0.552 5.022 4.470 -0.000 0.000 0.310 81 S C -0.210 174.284 174.600 -0.177 0.000 1.097 81 S CA -0.617 57.486 58.200 -0.162 0.000 1.103 81 S CB 0.641 63.809 63.200 -0.054 0.000 0.992 81 S HN 0.351 nan 8.310 nan 0.000 0.469 82 W N 2.195 123.491 121.300 -0.008 0.000 2.216 82 W HA 0.473 5.133 4.660 -0.000 0.000 0.326 82 W C 1.139 177.676 176.519 0.029 0.000 1.319 82 W CA -0.339 57.006 57.345 0.000 0.000 1.213 82 W CB 0.441 29.886 29.460 -0.024 0.000 1.171 82 W HN 0.815 nan 8.180 nan 0.000 0.557 83 G N 2.929 111.941 108.800 0.353 0.000 2.535 83 G HA2 0.472 4.432 3.960 -0.000 0.000 0.282 83 G HA3 0.472 4.432 3.960 -0.000 0.000 0.282 83 G C -2.428 172.601 174.900 0.215 0.000 1.350 83 G CA -1.211 44.033 45.100 0.239 0.000 1.039 83 G HN 0.260 nan 8.290 nan 0.000 0.509 84 P HA 0.207 nan 4.420 nan 0.000 0.276 84 P C -0.520 176.870 177.300 0.150 0.000 1.230 84 P CA -0.050 63.124 63.100 0.124 0.000 0.776 84 P CB 1.272 33.026 31.700 0.090 0.000 0.888 85 E N 1.846 122.112 120.200 0.111 0.000 2.354 85 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 85 E C -0.188 176.489 176.600 0.128 0.000 1.036 85 E CA -0.224 56.246 56.400 0.117 0.000 0.876 85 E CB 0.675 30.404 29.700 0.049 0.000 1.009 85 E HN 0.426 nan 8.360 nan 0.000 0.416 86 E N 2.495 122.804 120.200 0.183 0.000 2.134 86 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 86 E C -0.609 176.060 176.600 0.115 0.000 0.959 86 E CA -0.404 56.090 56.400 0.157 0.000 0.783 86 E CB 1.338 31.186 29.700 0.246 0.000 1.095 86 E HN 0.160 nan 8.360 nan 0.000 0.399 87 R N 2.538 123.080 120.500 0.070 0.000 2.494 87 R HA 0.393 4.733 4.340 -0.000 0.000 0.305 87 R C -0.610 175.714 176.300 0.039 0.000 0.959 87 R CA -0.940 55.206 56.100 0.076 0.000 0.864 87 R CB 1.542 31.876 30.300 0.056 0.000 1.159 87 R HN 0.172 nan 8.270 nan 0.000 0.446 88 K N 1.566 121.999 120.400 0.055 0.000 2.323 88 K HA 0.254 4.574 4.320 -0.000 0.000 0.259 88 K C -0.350 176.293 176.600 0.072 0.000 0.947 88 K CA -0.413 55.881 56.287 0.013 0.000 0.819 88 K CB 1.463 33.900 32.500 -0.104 0.000 1.109 88 K HN 0.645 nan 8.250 nan 0.000 0.429 89 T N 0.761 115.275 114.554 -0.068 0.000 2.833 89 T HA 0.262 4.612 4.350 -0.000 0.000 0.292 89 T C -0.356 174.262 174.700 -0.137 0.000 1.031 89 T CA -0.272 61.707 62.100 -0.202 0.000 0.937 89 T CB -0.082 68.476 68.868 -0.516 0.000 1.256 89 T HN 0.853 nan 8.240 nan 0.000 0.551 90 H N -1.238 117.914 119.070 0.136 0.000 2.672 90 H HA -0.137 4.419 4.556 -0.000 0.000 0.325 90 H C 0.034 175.439 175.328 0.128 0.000 1.158 90 H CA 0.254 56.373 56.048 0.118 0.000 1.134 90 H CB -1.644 28.184 29.762 0.111 0.000 1.553 90 H HN 0.689 nan 8.280 nan 0.000 0.419 91 M N 2.652 122.318 119.600 0.111 0.000 2.217 91 M HA 0.197 4.677 4.480 -0.000 0.000 0.354 91 M C -1.742 174.423 176.300 -0.226 0.000 1.225 91 M CA -1.623 53.621 55.300 -0.092 0.000 1.137 91 M CB 0.997 33.553 32.600 -0.074 0.000 1.576 91 M HN -0.009 nan 8.290 nan 0.000 0.461 92 P HA 0.267 nan 4.420 nan 0.000 0.227 92 P C -1.554 175.287 177.300 -0.764 0.000 1.801 92 P CA 0.137 62.893 63.100 -0.573 0.000 0.971 92 P CB -0.657 30.635 31.700 -0.679 0.000 1.653 93 F N -0.187 119.719 119.950 -0.074 0.000 2.546 93 F HA 0.545 5.071 4.527 -0.000 0.000 0.320 93 F C 0.604 176.591 175.800 0.311 0.000 1.076 93 F CA -0.611 57.464 58.000 0.124 0.000 0.928 93 F CB 2.108 41.222 39.000 0.192 0.000 1.189 93 F HN -0.219 nan 8.300 nan 0.000 0.465 94 Q N 1.665 121.733 119.800 0.447 0.000 2.359 94 Q HA 0.335 4.675 4.340 -0.000 0.000 0.274 94 Q C -1.143 174.867 176.000 0.017 0.000 1.074 94 Q CA -1.349 54.609 55.803 0.258 0.000 0.810 94 Q CB 3.034 31.853 28.738 0.134 0.000 1.342 94 Q HN 0.447 nan 8.270 nan 0.000 0.427 95 K N 0.555 120.802 120.400 -0.254 0.000 2.511 95 K HA 0.039 4.359 4.320 -0.000 0.000 0.280 95 K C 0.897 177.416 176.600 -0.135 0.000 1.008 95 K CA 1.264 57.348 56.287 -0.338 0.000 1.050 95 K CB 0.177 32.461 32.500 -0.360 0.000 0.889 95 K HN 1.011 nan 8.250 nan 0.000 0.484 96 G N 2.469 111.201 108.800 -0.113 0.000 2.184 96 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 96 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 96 G C 0.040 174.926 174.900 -0.023 0.000 0.975 96 G CA 0.395 45.458 45.100 -0.063 0.000 0.642 96 G HN 0.594 nan 8.290 nan 0.000 0.536 97 M N 1.432 121.045 119.600 0.022 0.000 2.238 97 M HA 0.566 5.045 4.480 -0.000 0.000 0.350 97 M C -2.354 174.012 176.300 0.110 0.000 1.138 97 M CA -2.280 53.057 55.300 0.062 0.000 1.040 97 M CB 1.585 34.240 32.600 0.092 0.000 1.639 97 M HN -0.086 nan 8.290 nan 0.000 0.451 98 P HA 0.238 nan 4.420 nan 0.000 0.269 98 P C -1.565 175.771 177.300 0.060 0.000 1.215 98 P CA 0.078 63.137 63.100 -0.069 0.000 0.780 98 P CB 0.286 31.921 31.700 -0.108 0.000 0.898 99 F N -1.662 118.281 119.950 -0.013 0.000 2.631 99 F HA 0.544 5.071 4.527 -0.000 0.000 0.308 99 F C -1.257 174.523 175.800 -0.033 0.000 1.097 99 F CA -1.124 56.886 58.000 0.017 0.000 0.952 99 F CB 1.484 40.606 39.000 0.203 0.000 1.307 99 F HN 0.098 nan 8.300 nan 0.000 0.450 100 D N 3.159 123.652 120.400 0.154 0.000 2.453 100 D HA 0.335 4.975 4.640 -0.000 0.000 0.238 100 D C -1.790 174.618 176.300 0.181 0.000 1.088 100 D CA -0.218 53.829 54.000 0.079 0.000 0.854 100 D CB 1.787 42.586 40.800 -0.002 0.000 1.076 100 D HN 0.674 nan 8.370 nan 0.000 0.533 101 L N 4.975 126.368 121.223 0.282 0.000 2.282 101 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 101 L C -1.386 175.439 176.870 -0.075 0.000 1.033 101 L CA -0.549 54.352 54.840 0.103 0.000 0.807 101 L CB 1.305 43.512 42.059 0.246 0.000 1.209 101 L HN 0.447 nan 8.230 nan 0.000 0.423 102 C N 5.570 124.724 119.300 -0.244 0.000 2.396 102 C HA 0.652 5.112 4.460 -0.000 0.000 0.321 102 C C -0.856 173.948 174.990 -0.310 0.000 1.233 102 C CA -0.742 58.188 59.018 -0.148 0.000 1.440 102 C CB 0.119 27.845 27.740 -0.023 0.000 2.110 102 C HN 0.705 nan 8.230 nan 0.000 0.473 103 F N 5.861 125.885 119.950 0.124 0.000 2.411 103 F HA 0.583 5.110 4.527 -0.000 0.000 0.352 103 F C -0.014 175.854 175.800 0.113 0.000 1.123 103 F CA -0.677 57.412 58.000 0.148 0.000 1.044 103 F CB 1.346 40.468 39.000 0.203 0.000 1.135 103 F HN 0.396 nan 8.300 nan 0.000 0.461 104 L N 5.066 126.412 121.223 0.204 0.000 2.296 104 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 104 L C -0.947 175.902 176.870 -0.035 0.000 1.023 104 L CA -0.584 54.303 54.840 0.078 0.000 0.812 104 L CB 1.328 43.400 42.059 0.021 0.000 1.223 104 L HN 0.350 nan 8.230 nan 0.000 0.421 105 V N 5.949 125.773 119.914 -0.150 0.000 2.408 105 V HA 0.380 4.500 4.120 -0.000 0.000 0.267 105 V C 0.238 176.102 176.094 -0.383 0.000 1.047 105 V CA -0.368 61.665 62.300 -0.444 0.000 0.937 105 V CB 0.521 32.014 31.823 -0.550 0.000 0.999 105 V HN 0.849 nan 8.190 nan 0.000 0.472 106 Q N 2.514 122.078 119.800 -0.393 0.000 2.333 106 Q HA 0.445 4.785 4.340 -0.000 0.000 0.266 106 Q C 0.949 176.803 176.000 -0.243 0.000 1.053 106 Q CA -0.815 54.833 55.803 -0.259 0.000 0.890 106 Q CB 1.696 30.318 28.738 -0.194 0.000 1.337 106 Q HN 0.587 nan 8.270 nan 0.000 0.474 107 S N 0.085 115.741 115.700 -0.074 0.000 2.383 107 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 107 S C 1.517 176.262 174.600 0.242 0.000 1.030 107 S CA 1.617 59.882 58.200 0.109 0.000 1.002 107 S CB -0.022 63.246 63.200 0.114 0.000 0.829 107 S HN 0.483 nan 8.310 nan 0.000 0.467 108 S N 0.671 116.433 115.700 0.104 0.000 2.503 108 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 108 S C 0.213 174.664 174.600 -0.249 0.000 1.003 108 S CA -0.067 58.216 58.200 0.138 0.000 0.910 108 S CB 0.129 63.465 63.200 0.226 0.000 0.790 108 S HN 0.760 nan 8.310 nan 0.000 0.514 109 D N -0.767 119.225 120.400 -0.681 0.000 2.671 109 D HA 0.199 4.838 4.640 -0.000 0.000 0.273 109 D C -1.519 174.249 176.300 -0.885 0.000 1.264 109 D CA -0.657 52.676 54.000 -1.112 0.000 0.788 109 D CB 0.318 40.385 40.800 -1.221 0.000 1.324 109 D HN 0.015 nan 8.370 nan 0.000 0.424 110 F N 0.528 120.095 119.950 -0.638 0.000 2.411 110 F HA 0.335 4.862 4.527 0.000 0.000 0.350 110 F C 1.117 176.787 175.800 -0.217 0.000 1.114 110 F CA -0.476 57.355 58.000 -0.280 0.000 1.135 110 F CB 1.582 40.484 39.000 -0.162 0.000 1.120 110 F HN 0.015 nan 8.300 nan 0.000 0.495 111 K N 3.526 123.949 120.400 0.039 0.000 2.240 111 K HA 0.580 4.900 4.320 -0.000 0.000 0.271 111 K C -1.456 175.186 176.600 0.071 0.000 1.018 111 K CA -0.487 55.806 56.287 0.010 0.000 0.874 111 K CB 1.095 33.569 32.500 -0.044 0.000 1.098 111 K HN 0.477 nan 8.250 nan 0.000 0.458 112 V N 6.087 126.038 119.914 0.062 0.000 2.384 112 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 112 V C -0.030 176.058 176.094 -0.011 0.000 1.020 112 V CA -0.674 61.590 62.300 -0.059 0.000 0.850 112 V CB 1.326 33.131 31.823 -0.030 0.000 0.987 112 V HN 0.813 nan 8.190 nan 0.000 0.436 113 M N 4.777 124.318 119.600 -0.099 0.000 2.364 113 M HA 0.638 5.118 4.480 -0.000 0.000 0.334 113 M C -1.125 175.122 176.300 -0.089 0.000 1.107 113 M CA -0.737 54.540 55.300 -0.038 0.000 0.988 113 M CB 2.236 34.819 32.600 -0.029 0.000 1.673 113 M HN 0.359 nan 8.290 nan 0.000 0.441 114 V N 3.534 123.405 119.914 -0.071 0.000 2.483 114 V HA 0.304 4.424 4.120 -0.000 0.000 0.297 114 V C 0.024 176.052 176.094 -0.109 0.000 1.027 114 V CA -0.800 61.410 62.300 -0.151 0.000 0.855 114 V CB 1.565 33.135 31.823 -0.422 0.000 0.995 114 V HN 0.998 nan 8.190 nan 0.000 0.424 115 N N 3.676 122.344 118.700 -0.052 0.000 2.708 115 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 115 N C 1.142 176.639 175.510 -0.023 0.000 1.097 115 N CA 1.645 54.676 53.050 -0.031 0.000 0.710 115 N CB -1.181 37.276 38.487 -0.051 0.000 1.032 115 N HN 1.638 nan 8.380 nan 0.000 0.551 116 G N -1.915 106.875 108.800 -0.016 0.000 2.157 116 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 116 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 116 G C -0.196 174.703 174.900 -0.001 0.000 0.979 116 G CA 0.379 45.477 45.100 -0.004 0.000 0.650 116 G HN 0.389 nan 8.290 nan 0.000 0.529 117 I N 0.884 121.451 120.570 -0.005 0.000 2.436 117 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 117 I C 0.507 176.651 176.117 0.045 0.000 1.010 117 I CA -1.892 59.416 61.300 0.015 0.000 1.098 117 I CB 1.273 39.279 38.000 0.009 0.000 1.266 117 I HN 0.109 nan 8.210 nan 0.000 0.434 118 L N 6.389 127.644 121.223 0.054 0.000 2.667 118 L HA -0.105 4.235 4.340 -0.000 0.000 0.278 118 L C 0.157 177.126 176.870 0.164 0.000 1.217 118 L CA 1.104 55.991 54.840 0.079 0.000 0.935 118 L CB -0.236 41.851 42.059 0.047 0.000 1.193 118 L HN 0.569 nan 8.230 nan 0.000 0.493 119 F N 5.633 125.589 119.950 0.011 0.000 2.479 119 F HA 0.422 4.949 4.527 0.000 0.000 0.280 119 F C 0.246 176.105 175.800 0.098 0.000 0.982 119 F CA 0.725 58.753 58.000 0.048 0.000 1.276 119 F CB 0.389 39.422 39.000 0.056 0.000 1.137 119 F HN 0.261 nan 8.300 nan 0.000 0.660 120 V N 0.991 120.820 119.914 -0.142 0.000 3.087 120 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 120 V C -1.629 174.463 176.094 -0.003 0.000 1.187 120 V CA -0.563 61.621 62.300 -0.194 0.000 0.999 120 V CB 2.332 33.979 31.823 -0.293 0.000 1.049 120 V HN 0.251 nan 8.190 nan 0.000 0.431 121 Q N 2.845 122.631 119.800 -0.024 0.000 2.309 121 Q HA 0.505 4.845 4.340 -0.000 0.000 0.264 121 Q C -1.978 173.978 176.000 -0.075 0.000 1.008 121 Q CA -0.549 55.191 55.803 -0.106 0.000 0.853 121 Q CB 2.864 31.464 28.738 -0.229 0.000 1.314 121 Q HN 0.697 nan 8.270 nan 0.000 0.448 122 Y N 2.219 122.304 120.300 -0.359 0.000 2.363 122 Y HA 0.377 4.927 4.550 0.000 0.000 0.325 122 Y C -1.449 174.190 175.900 -0.436 0.000 0.984 122 Y CA -1.046 56.844 58.100 -0.351 0.000 1.248 122 Y CB 0.596 38.628 38.460 -0.713 0.000 1.116 122 Y HN 0.547 nan 8.280 nan 0.000 0.470 123 F N 5.177 124.813 119.950 -0.524 0.000 2.538 123 F HA 0.119 4.646 4.527 -0.000 0.000 0.371 123 F C 0.902 176.443 175.800 -0.431 0.000 1.087 123 F CA 0.113 57.852 58.000 -0.436 0.000 1.250 123 F CB 0.327 39.162 39.000 -0.275 0.000 1.110 123 F HN 0.433 nan 8.300 nan 0.000 0.570 124 H N 4.685 123.791 119.070 0.060 0.000 3.070 124 H HA 0.065 4.620 4.556 -0.000 0.000 0.313 124 H C 0.905 176.302 175.328 0.115 0.000 0.997 124 H CA 0.572 56.712 56.048 0.154 0.000 1.438 124 H CB 0.592 30.485 29.762 0.219 0.000 1.455 124 H HN 0.655 nan 8.280 nan 0.000 0.575 125 R N 1.988 122.647 120.500 0.265 0.000 2.225 125 R HA 0.125 4.465 4.340 -0.000 0.000 0.194 125 R C 0.486 176.895 176.300 0.182 0.000 0.957 125 R CA 0.358 56.566 56.100 0.181 0.000 1.042 125 R CB 0.766 31.172 30.300 0.177 0.000 1.004 125 R HN 0.402 nan 8.270 nan 0.000 0.509 126 V N -1.467 118.583 119.914 0.226 0.000 3.102 126 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 126 V C -2.818 173.344 176.094 0.113 0.000 1.135 126 V CA -3.168 59.218 62.300 0.144 0.000 1.022 126 V CB 1.880 33.778 31.823 0.125 0.000 1.056 126 V HN -0.156 nan 8.190 nan 0.000 0.436 127 P HA 0.209 nan 4.420 nan 0.000 0.267 127 P C 0.276 177.462 177.300 -0.190 0.000 1.209 127 P CA -0.015 62.999 63.100 -0.143 0.000 0.763 127 P CB 0.020 31.647 31.700 -0.121 0.000 0.816 128 F N 2.040 121.877 119.950 -0.187 0.000 2.407 128 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 128 F C 1.989 177.751 175.800 -0.063 0.000 1.097 128 F CA 0.855 58.745 58.000 -0.183 0.000 1.422 128 F CB -1.705 36.937 39.000 -0.597 0.000 1.067 128 F HN 0.439 nan 8.300 nan 0.000 0.539 129 H N -0.189 118.687 119.070 -0.323 0.000 2.495 129 H HA 0.172 4.728 4.556 -0.000 0.000 0.287 129 H C 1.721 177.048 175.328 -0.002 0.000 1.033 129 H CA 1.038 57.020 56.048 -0.109 0.000 1.307 129 H CB -0.545 29.060 29.762 -0.261 0.000 1.401 129 H HN 0.240 nan 8.280 nan 0.000 0.555 130 R N 0.881 121.005 120.500 -0.626 0.000 2.316 130 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 130 R C -0.141 176.118 176.300 -0.068 0.000 1.029 130 R CA 0.305 56.175 56.100 -0.383 0.000 1.018 130 R CB 0.310 30.370 30.300 -0.401 0.000 0.888 130 R HN 0.161 nan 8.270 nan 0.000 0.471 131 V N 3.444 123.390 119.914 0.054 0.000 2.470 131 V HA -0.030 4.090 4.120 -0.000 0.000 0.276 131 V C 0.408 176.609 176.094 0.178 0.000 1.040 131 V CA 0.384 62.791 62.300 0.179 0.000 1.008 131 V CB 1.111 33.144 31.823 0.349 0.000 0.990 131 V HN 0.338 nan 8.190 nan 0.000 0.477 132 D N 1.616 122.104 120.400 0.146 0.000 2.500 132 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 132 D C 0.243 176.626 176.300 0.139 0.000 1.159 132 D CA -0.072 54.008 54.000 0.132 0.000 0.828 132 D CB 0.720 41.572 40.800 0.087 0.000 1.039 132 D HN 0.460 nan 8.370 nan 0.000 0.512 133 T N 0.696 115.341 114.554 0.151 0.000 2.993 133 T HA 0.461 4.811 4.350 -0.000 0.000 0.312 133 T C -1.142 173.600 174.700 0.071 0.000 1.115 133 T CA -0.663 61.498 62.100 0.101 0.000 1.027 133 T CB 2.156 71.049 68.868 0.041 0.000 1.116 133 T HN 0.175 nan 8.240 nan 0.000 0.464 134 I N 3.011 123.603 120.570 0.037 0.000 2.433 134 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 134 I C -0.454 175.601 176.117 -0.104 0.000 1.001 134 I CA -0.305 60.911 61.300 -0.141 0.000 1.119 134 I CB 1.184 39.106 38.000 -0.128 0.000 1.289 134 I HN 0.751 nan 8.210 nan 0.000 0.438 135 S N 6.506 122.101 115.700 -0.174 0.000 2.548 135 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 135 S C -1.207 173.363 174.600 -0.050 0.000 1.098 135 S CA -0.611 57.530 58.200 -0.098 0.000 0.930 135 S CB 2.048 65.138 63.200 -0.184 0.000 1.070 135 S HN 0.443 nan 8.310 nan 0.000 0.480 136 V N 2.980 122.935 119.914 0.068 0.000 2.709 136 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 136 V C -0.855 175.287 176.094 0.079 0.000 1.062 136 V CA -0.720 61.623 62.300 0.071 0.000 0.901 136 V CB 1.489 33.367 31.823 0.092 0.000 1.003 136 V HN 1.141 nan 8.190 nan 0.000 0.425 137 N N 2.259 121.007 118.700 0.079 0.000 2.853 137 N HA 0.908 5.648 4.740 -0.000 0.000 0.258 137 N C -0.078 175.496 175.510 0.105 0.000 1.444 137 N CA 0.062 53.154 53.050 0.070 0.000 0.837 137 N CB 1.902 40.410 38.487 0.036 0.000 1.489 137 N HN 1.237 nan 8.380 nan 0.000 0.529 138 G N -0.643 108.205 108.800 0.080 0.000 2.508 138 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 138 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 138 G C -0.872 174.078 174.900 0.084 0.000 1.287 138 G CA -0.188 44.970 45.100 0.097 0.000 0.916 138 G HN 0.961 nan 8.290 nan 0.000 0.574 139 S N 0.238 116.008 115.700 0.118 0.000 4.120 139 S HA 0.530 5.000 4.470 -0.000 0.000 0.196 139 S C -0.118 174.447 174.600 -0.058 0.000 1.447 139 S CA 0.453 58.675 58.200 0.035 0.000 0.939 139 S CB 0.316 63.543 63.200 0.044 0.000 1.496 139 S HN 1.493 nan 8.310 nan 0.000 0.460 140 V N 2.686 122.536 119.914 -0.107 0.000 3.048 140 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 140 V C -1.619 174.393 176.094 -0.137 0.000 1.214 140 V CA -0.935 61.231 62.300 -0.224 0.000 0.984 140 V CB 2.525 34.048 31.823 -0.498 0.000 1.054 140 V HN 0.680 nan 8.190 nan 0.000 0.430 141 Q N 5.017 124.728 119.800 -0.149 0.000 2.348 141 Q HA 0.837 5.177 4.340 -0.000 0.000 0.271 141 Q C -1.790 174.095 176.000 -0.191 0.000 1.067 141 Q CA -0.804 54.919 55.803 -0.134 0.000 0.839 141 Q CB 2.611 31.282 28.738 -0.111 0.000 1.354 141 Q HN 0.657 nan 8.270 nan 0.000 0.447 142 L N 1.954 123.074 121.223 -0.172 0.000 2.341 142 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 142 L C 0.201 176.953 176.870 -0.196 0.000 1.005 142 L CA -0.549 54.157 54.840 -0.223 0.000 0.818 142 L CB 2.149 44.081 42.059 -0.212 0.000 1.259 142 L HN 0.900 nan 8.230 nan 0.000 0.418 143 S N 1.515 117.059 115.700 -0.260 0.000 2.387 143 S HA 0.116 4.586 4.470 -0.000 0.000 0.221 143 S C -0.489 174.109 174.600 -0.003 0.000 1.041 143 S CA 0.682 58.795 58.200 -0.145 0.000 0.959 143 S CB 0.227 63.316 63.200 -0.185 0.000 0.843 143 S HN 0.614 nan 8.310 nan 0.000 0.488 144 Y N -1.352 118.865 120.300 -0.138 0.000 2.641 144 Y HA 0.702 5.252 4.550 -0.000 0.000 0.333 144 Y C -1.671 174.150 175.900 -0.132 0.000 1.174 144 Y CA -1.576 56.457 58.100 -0.111 0.000 1.057 144 Y CB 0.594 39.010 38.460 -0.073 0.000 1.322 144 Y HN -0.123 nan 8.280 nan 0.000 0.457 145 I N 3.240 123.861 120.570 0.085 0.000 2.436 145 I HA 0.648 4.818 4.170 -0.000 0.000 0.289 145 I C -0.584 175.513 176.117 -0.034 0.000 1.010 145 I CA -0.569 60.715 61.300 -0.026 0.000 1.098 145 I CB 2.073 40.007 38.000 -0.110 0.000 1.266 145 I HN 0.853 nan 8.210 nan 0.000 0.434 146 S N 4.995 120.583 115.700 -0.187 0.000 2.667 146 S HA 0.793 5.263 4.470 -0.000 0.000 0.292 146 S C -1.063 173.196 174.600 -0.568 0.000 1.126 146 S CA -0.743 57.301 58.200 -0.260 0.000 0.881 146 S CB 2.041 65.263 63.200 0.037 0.000 1.132 146 S HN 0.298 nan 8.310 nan 0.000 0.492 147 F N 0.424 120.466 119.950 0.153 0.000 2.557 147 F HA 0.617 5.144 4.527 -0.000 0.000 0.316 147 F C 0.148 176.011 175.800 0.106 0.000 1.141 147 F CA -0.510 57.581 58.000 0.151 0.000 0.922 147 F CB 2.189 41.275 39.000 0.143 0.000 1.194 147 F HN 0.756 nan 8.300 nan 0.000 0.443 148 Q N 0.000 119.954 119.800 0.256 0.000 2.315 148 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 148 Q CA 0.000 55.906 55.803 0.172 0.000 1.022 148 Q CB 0.000 28.809 28.738 0.118 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481