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 1tx6_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.093 176.117 -0.040 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 3.978 123.889 119.914 -0.005 0.000 2.427 17 V HA 0.688 4.841 4.120 0.055 0.000 0.286 17 V C 1.177 177.280 176.094 0.016 0.000 1.034 17 V CA 0.571 62.870 62.300 -0.002 0.000 0.893 17 V CB 1.322 33.152 31.823 0.011 0.000 0.982 17 V HN 1.162 nan 8.190 nan 0.000 0.452 18 G N 3.505 112.307 108.800 0.003 0.000 2.160 18 G HA2 -0.151 3.842 3.960 0.055 0.000 0.251 18 G HA3 -0.151 3.842 3.960 0.055 0.000 0.251 18 G C 0.467 175.387 174.900 0.033 0.000 1.008 18 G CA 0.346 45.448 45.100 0.004 0.000 0.724 18 G HN 1.297 nan 8.290 nan 0.000 0.514 19 G N -0.723 108.098 108.800 0.035 0.000 2.782 19 G HA2 0.883 4.876 3.960 0.055 0.000 0.201 19 G HA3 0.883 4.876 3.960 0.055 0.000 0.201 19 G C -0.391 174.589 174.900 0.134 0.000 1.374 19 G CA -0.355 44.788 45.100 0.071 0.000 1.039 19 G HN 1.340 nan 8.290 nan 0.000 0.576 20 Y N -2.797 117.490 120.300 -0.021 0.000 2.588 20 Y HA 0.672 5.257 4.550 0.058 0.000 0.343 20 Y C -0.272 175.611 175.900 -0.028 0.000 1.065 20 Y CA -1.437 56.650 58.100 -0.021 0.000 1.038 20 Y CB 0.604 39.054 38.460 -0.016 0.000 1.297 20 Y HN 0.409 nan 8.280 nan 0.000 0.467 21 T N 2.979 117.566 114.554 0.055 0.000 2.799 21 T HA 0.237 4.621 4.350 0.055 0.000 0.296 21 T C 0.146 174.865 174.700 0.032 0.000 0.947 21 T CA -0.264 61.829 62.100 -0.011 0.000 1.141 21 T CB -0.602 68.303 68.868 0.063 0.000 0.891 21 T HN 0.797 nan 8.240 nan 0.000 0.533 22 c N 2.663 121.198 118.600 -0.109 0.000 2.705 22 c HA 0.585 5.188 4.570 0.055 0.000 0.365 22 c C 1.407 175.516 174.090 0.031 0.000 1.353 22 c CA -1.217 55.078 56.329 -0.056 0.000 2.339 22 c CB -0.616 41.795 42.510 -0.166 0.000 2.576 22 c HN 0.975 nan 8.230 nan 0.000 0.716 23 A N 1.151 123.959 122.820 -0.020 0.000 2.366 23 A HA 0.571 4.924 4.320 0.055 0.000 0.272 23 A C 0.571 177.971 177.584 -0.308 0.000 1.135 23 A CA 0.052 52.028 52.037 -0.102 0.000 0.804 23 A CB -0.124 18.846 19.000 -0.051 0.000 1.064 23 A HN 1.722 nan 8.150 nan 0.000 0.499 24 A N 3.201 125.680 122.820 -0.569 0.000 2.581 24 A HA 0.200 4.553 4.320 0.055 0.000 0.257 24 A C 0.839 178.211 177.584 -0.353 0.000 1.022 24 A CA 0.948 52.501 52.037 -0.806 0.000 0.812 24 A CB -1.036 17.667 19.000 -0.495 0.000 0.918 24 A HN 1.615 nan 8.150 nan 0.000 0.516 25 N N 0.524 119.061 118.700 -0.271 0.000 2.741 25 N HA -0.231 4.542 4.740 0.055 0.000 0.250 25 N C 0.774 176.200 175.510 -0.140 0.000 1.115 25 N CA 1.422 54.387 53.050 -0.142 0.000 0.724 25 N CB -1.887 36.545 38.487 -0.093 0.000 1.090 25 N HN 1.076 nan 8.380 nan 0.000 0.558 26 S N -1.296 114.307 115.700 -0.162 0.000 2.593 26 S HA 0.185 4.688 4.470 0.055 0.000 0.217 26 S C 0.593 175.088 174.600 -0.175 0.000 0.966 26 S CA -0.046 58.077 58.200 -0.128 0.000 0.914 26 S CB 0.367 63.511 63.200 -0.093 0.000 0.776 26 S HN 0.298 nan 8.310 nan 0.000 0.523 27 I N 2.590 123.001 120.570 -0.265 0.000 2.954 27 I HA 0.313 4.516 4.170 0.055 0.000 0.312 27 I C -2.100 173.698 176.117 -0.532 0.000 1.391 27 I CA -2.440 58.556 61.300 -0.505 0.000 0.906 27 I CB 0.370 38.073 38.000 -0.496 0.000 2.079 27 I HN 0.032 nan 8.210 nan 0.000 0.618 28 P HA -0.188 nan 4.420 nan 0.000 0.224 28 P C 0.980 178.210 177.300 -0.117 0.000 1.142 28 P CA 1.577 64.571 63.100 -0.175 0.000 0.778 28 P CB -0.077 31.582 31.700 -0.069 0.000 0.764 29 Y N -1.360 118.948 120.300 0.013 0.000 2.462 29 Y HA 0.412 4.994 4.550 0.053 0.000 0.261 29 Y C 1.101 177.022 175.900 0.034 0.000 1.146 29 Y CA -1.325 56.789 58.100 0.024 0.000 1.283 29 Y CB -1.329 37.144 38.460 0.022 0.000 1.090 29 Y HN -0.142 nan 8.280 nan 0.000 0.526 30 Q N 2.781 122.501 119.800 -0.133 0.000 2.296 30 Q HA 0.483 4.857 4.340 0.055 0.000 0.262 30 Q C -0.505 175.573 176.000 0.130 0.000 0.981 30 Q CA -0.476 55.335 55.803 0.013 0.000 0.905 30 Q CB 1.297 29.925 28.738 -0.183 0.000 1.186 30 Q HN 0.339 nan 8.270 nan 0.000 0.399 31 V N 0.619 120.654 119.914 0.201 0.000 3.074 31 V HA 0.853 5.006 4.120 0.055 0.000 0.314 31 V C -0.696 175.562 176.094 0.274 0.000 1.117 31 V CA -0.805 61.610 62.300 0.192 0.000 1.014 31 V CB 1.962 33.836 31.823 0.085 0.000 1.057 31 V HN 0.722 nan 8.190 nan 0.000 0.438 32 S N 1.530 117.293 115.700 0.105 0.000 2.482 32 S HA 0.733 5.236 4.470 0.055 0.000 0.303 32 S C -0.788 173.755 174.600 -0.096 0.000 1.091 32 S CA -0.742 57.477 58.200 0.032 0.000 1.057 32 S CB 0.823 63.840 63.200 -0.306 0.000 1.031 32 S HN 0.774 nan 8.310 nan 0.000 0.485 33 L N 5.304 126.368 121.223 -0.265 0.000 2.262 33 L HA 0.518 4.891 4.340 0.055 0.000 0.288 33 L C 0.505 177.134 176.870 -0.402 0.000 1.035 33 L CA -0.638 53.958 54.840 -0.406 0.000 0.820 33 L CB 0.832 42.454 42.059 -0.729 0.000 1.204 33 L HN 0.648 nan 8.230 nan 0.000 0.424 38 G N 0.573 109.392 108.800 0.031 0.000 3.675 38 G HA2 0.046 4.040 3.960 0.055 0.000 0.206 38 G HA3 0.046 4.040 3.960 0.055 0.000 0.206 38 G C -0.147 174.772 174.900 0.030 0.000 1.086 38 G CA 0.416 45.521 45.100 0.008 0.000 0.894 38 G HN 0.799 nan 8.290 nan 0.000 0.412 39 S N -0.557 115.177 115.700 0.056 0.000 2.632 39 S HA 0.603 5.107 4.470 0.055 0.000 0.289 39 S C -0.905 173.790 174.600 0.159 0.000 1.115 39 S CA -0.595 57.652 58.200 0.078 0.000 0.889 39 S CB 1.855 65.084 63.200 0.047 0.000 1.116 39 S HN 0.715 nan 8.310 nan 0.000 0.486 40 H N 0.910 120.006 119.070 0.043 0.000 2.848 40 H HA 0.355 4.948 4.556 0.063 0.000 0.317 40 H C 0.181 175.590 175.328 0.136 0.000 1.046 40 H CA 0.009 56.062 56.048 0.009 0.000 1.470 40 H CB 0.107 29.795 29.762 -0.124 0.000 1.483 40 H HN 0.598 nan 8.280 nan 0.000 0.548 41 F N 0.995 120.566 119.950 -0.632 0.000 2.876 41 F HA 0.435 4.993 4.527 0.051 0.000 0.344 41 F C -0.551 175.031 175.800 -0.364 0.000 1.029 41 F CA -0.822 56.960 58.000 -0.363 0.000 1.154 41 F CB -0.071 38.824 39.000 -0.174 0.000 1.040 41 F HN 0.463 nan 8.300 nan 0.000 0.576 42 c N 0.580 118.426 118.600 -1.256 0.000 3.311 42 c HA 0.792 5.395 4.570 0.055 0.000 0.325 42 c C 0.581 174.419 174.090 -0.419 0.000 1.352 42 c CA -0.539 55.382 56.329 -0.680 0.000 1.308 42 c CB 1.202 43.312 42.510 -0.666 0.000 1.619 42 c HN 0.713 nan 8.230 nan 0.000 0.469 43 G N -0.107 108.661 108.800 -0.053 0.000 2.552 43 G HA2 0.836 4.829 3.960 0.055 0.000 0.318 43 G HA3 0.836 4.829 3.960 0.055 0.000 0.318 43 G C -0.338 174.585 174.900 0.038 0.000 1.240 43 G CA 0.153 45.330 45.100 0.127 0.000 1.002 43 G HN 1.353 nan 8.290 nan 0.000 0.493 44 G N -1.790 107.071 108.800 0.101 0.000 2.645 44 G HA2 0.549 4.542 3.960 0.055 0.000 0.292 44 G HA3 0.549 4.542 3.960 0.055 0.000 0.292 44 G C -1.434 173.549 174.900 0.139 0.000 1.415 44 G CA -0.306 44.845 45.100 0.085 0.000 0.785 44 G HN 0.885 nan 8.290 nan 0.000 0.483 45 S N -0.577 115.204 115.700 0.135 0.000 2.614 45 S HA 0.466 4.969 4.470 0.055 0.000 0.288 45 S C -1.023 173.665 174.600 0.148 0.000 1.137 45 S CA -0.457 57.848 58.200 0.175 0.000 0.992 45 S CB 1.669 64.943 63.200 0.124 0.000 1.026 45 S HN 0.682 nan 8.310 nan 0.000 0.486 46 L N 5.098 126.425 121.223 0.173 0.000 2.313 46 L HA 0.481 4.854 4.340 0.055 0.000 0.282 46 L C 0.542 177.487 176.870 0.125 0.000 1.092 46 L CA 0.315 55.241 54.840 0.142 0.000 0.831 46 L CB 0.191 42.330 42.059 0.133 0.000 1.159 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.063 121.705 120.570 0.120 0.000 4.327 47 I HA 0.421 4.625 4.170 0.055 0.000 0.331 47 I C 0.190 176.366 176.117 0.098 0.000 1.348 47 I CA -0.152 61.199 61.300 0.084 0.000 1.152 47 I CB 0.260 38.299 38.000 0.065 0.000 1.151 47 I HN 0.560 nan 8.210 nan 0.000 0.410 48 N N 1.163 119.952 118.700 0.147 0.000 2.591 48 N HA 0.140 4.913 4.740 0.055 0.000 0.263 48 N C 0.567 176.160 175.510 0.138 0.000 1.308 48 N CA 0.462 53.611 53.050 0.165 0.000 0.837 48 N CB 2.224 40.887 38.487 0.294 0.000 1.548 48 N HN 0.054 nan 8.380 nan 0.000 0.493 49 S N 1.145 116.908 115.700 0.105 0.000 2.442 49 S HA -0.115 4.388 4.470 0.055 0.000 0.236 49 S C 0.963 175.578 174.600 0.026 0.000 1.007 49 S CA 1.140 59.376 58.200 0.060 0.000 0.965 49 S CB -0.099 63.129 63.200 0.046 0.000 0.773 49 S HN 0.685 nan 8.310 nan 0.000 0.504 50 Q N -1.196 118.626 119.800 0.035 0.000 2.246 50 Q HA 0.261 4.635 4.340 0.055 0.000 0.222 50 Q C -0.999 174.776 176.000 -0.374 0.000 0.851 50 Q CA -0.172 55.533 55.803 -0.163 0.000 0.945 50 Q CB 0.503 29.117 28.738 -0.206 0.000 1.122 50 Q HN 0.623 nan 8.270 nan 0.000 0.508 51 W N 0.523 121.821 121.300 -0.002 0.000 2.702 51 W HA 0.552 5.243 4.660 0.052 0.000 0.331 51 W C -0.773 175.751 176.519 0.008 0.000 1.049 51 W CA -0.647 56.695 57.345 -0.005 0.000 1.230 51 W CB 1.389 30.834 29.460 -0.025 0.000 1.408 51 W HN -0.354 nan 8.180 nan 0.000 0.492 52 V N 3.707 123.765 119.914 0.240 0.000 2.604 52 V HA 0.565 4.718 4.120 0.055 0.000 0.305 52 V C -0.795 175.412 176.094 0.188 0.000 1.043 52 V CA -1.194 61.205 62.300 0.165 0.000 0.888 52 V CB 1.802 33.679 31.823 0.089 0.000 0.995 52 V HN 0.341 nan 8.190 nan 0.000 0.429 53 V N 4.093 124.097 119.914 0.150 0.000 2.513 53 V HA 0.904 5.057 4.120 0.055 0.000 0.299 53 V C -0.134 176.023 176.094 0.105 0.000 1.035 53 V CA 0.515 62.901 62.300 0.143 0.000 0.889 53 V CB 1.874 33.775 31.823 0.130 0.000 0.988 53 V HN 1.049 nan 8.190 nan 0.000 0.440 54 S N 4.333 120.086 115.700 0.089 0.000 2.929 54 S HA 0.873 5.377 4.470 0.055 0.000 0.311 54 S C -0.568 174.033 174.600 0.002 0.000 1.213 54 S CA -0.025 58.197 58.200 0.036 0.000 0.908 54 S CB 1.464 64.664 63.200 -0.001 0.000 1.287 54 S HN 1.642 nan 8.310 nan 0.000 0.594 55 A N 0.620 123.397 122.820 -0.072 0.000 2.310 55 A HA 0.762 5.115 4.320 0.055 0.000 0.299 55 A C 1.175 178.623 177.584 -0.226 0.000 1.147 55 A CA 0.162 52.124 52.037 -0.125 0.000 0.818 55 A CB 0.495 19.400 19.000 -0.159 0.000 1.096 55 A HN 1.363 nan 8.150 nan 0.000 0.495 56 A N 1.345 123.994 122.820 -0.285 0.000 1.940 56 A HA -0.181 4.173 4.320 0.055 0.000 0.219 56 A C 1.741 179.007 177.584 -0.531 0.000 1.176 56 A CA 1.852 53.566 52.037 -0.538 0.000 0.631 56 A CB -1.021 17.308 19.000 -1.117 0.000 0.814 56 A HN 1.101 nan 8.150 nan 0.000 0.446 57 H N -2.019 116.823 119.070 -0.379 0.000 2.567 57 H HA 0.005 4.579 4.556 0.030 0.000 0.276 57 H C 1.262 176.635 175.328 0.074 0.000 1.016 57 H CA 1.150 57.169 56.048 -0.048 0.000 1.186 57 H CB -0.789 29.066 29.762 0.155 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.605 58 c N 0.870 119.285 118.600 -0.308 0.000 2.697 58 c HA 0.100 4.703 4.570 0.055 0.000 0.267 58 c C 0.856 175.025 174.090 0.131 0.000 1.278 58 c CA -0.716 55.577 56.329 -0.059 0.000 1.708 58 c CB -2.114 40.304 42.510 -0.154 0.000 1.860 58 c HN 0.552 nan 8.230 nan 0.000 0.589 59 Y N 3.007 123.291 120.300 -0.027 0.000 2.702 59 Y HA 0.234 4.809 4.550 0.043 0.000 0.336 59 Y C 0.383 176.285 175.900 0.003 0.000 1.235 59 Y CA 1.010 59.110 58.100 -0.000 0.000 1.492 59 Y CB 0.180 38.616 38.460 -0.040 0.000 1.308 59 Y HN 0.245 nan 8.280 nan 0.000 0.589 60 K N 2.497 122.279 120.400 -1.030 0.000 2.562 60 K HA 0.152 4.506 4.320 0.055 0.000 0.267 60 K C 0.351 176.370 176.600 -0.969 0.000 0.938 60 K CA -0.069 55.778 56.287 -0.734 0.000 0.840 60 K CB 1.984 34.212 32.500 -0.454 0.000 1.390 60 K HN 0.615 nan 8.250 nan 0.000 0.428 61 S N 1.119 116.534 115.700 -0.475 0.000 2.423 61 S HA -0.050 4.454 4.470 0.055 0.000 0.231 61 S C 0.541 175.035 174.600 -0.176 0.000 1.014 61 S CA 0.574 58.642 58.200 -0.221 0.000 0.965 61 S CB -0.003 63.181 63.200 -0.027 0.000 0.785 61 S HN 0.484 nan 8.310 nan 0.000 0.495 62 R N 0.217 120.605 120.500 -0.186 0.000 2.476 62 R HA 0.717 5.091 4.340 0.055 0.000 0.305 62 R C -1.419 174.817 176.300 -0.107 0.000 0.965 62 R CA -0.322 55.708 56.100 -0.117 0.000 0.867 62 R CB 1.646 31.895 30.300 -0.085 0.000 1.176 62 R HN 0.288 nan 8.270 nan 0.000 0.447 63 I N 1.939 122.476 120.570 -0.055 0.000 2.656 63 I HA 0.209 4.412 4.170 0.055 0.000 0.292 63 I C -0.782 175.350 176.117 0.024 0.000 1.144 63 I CA -0.722 60.590 61.300 0.019 0.000 1.038 63 I CB 2.700 40.727 38.000 0.044 0.000 1.244 63 I HN 0.450 nan 8.210 nan 0.000 0.420 64 Q N 5.321 125.155 119.800 0.056 0.000 2.307 64 Q HA 0.558 4.931 4.340 0.055 0.000 0.262 64 Q C -1.694 174.321 176.000 0.025 0.000 0.961 64 Q CA -0.642 55.189 55.803 0.046 0.000 0.882 64 Q CB 2.225 31.010 28.738 0.079 0.000 1.264 64 Q HN 0.510 nan 8.270 nan 0.000 0.446 65 V N 5.038 124.951 119.914 -0.001 0.000 2.432 65 V HA 0.416 4.569 4.120 0.055 0.000 0.275 65 V C -0.147 175.899 176.094 -0.080 0.000 1.043 65 V CA -0.395 61.884 62.300 -0.036 0.000 0.925 65 V CB 1.246 33.048 31.823 -0.034 0.000 0.985 65 V HN 0.736 nan 8.190 nan 0.000 0.466 66 R N 4.964 125.380 120.500 -0.139 0.000 2.288 66 R HA 0.652 5.026 4.340 0.055 0.000 0.326 66 R C -1.297 174.874 176.300 -0.215 0.000 0.959 66 R CA -0.563 55.356 56.100 -0.302 0.000 0.834 66 R CB 1.251 31.316 30.300 -0.392 0.000 1.157 66 R HN 0.498 nan 8.270 nan 0.000 0.470 70 E N 0.056 120.292 120.200 0.058 0.000 2.366 70 E HA 0.434 4.817 4.350 0.055 0.000 0.266 70 E C 0.502 177.338 176.600 0.392 0.000 1.051 70 E CA -0.148 56.334 56.400 0.137 0.000 0.884 70 E CB 1.960 31.658 29.700 -0.002 0.000 1.006 70 E HN 0.369 nan 8.360 nan 0.000 0.417 71 H N 1.347 120.566 119.070 0.249 0.000 1.855 71 H HA 0.117 4.707 4.556 0.056 0.000 0.178 71 H C -0.354 175.183 175.328 0.349 0.000 0.923 71 H CA 0.109 56.316 56.048 0.265 0.000 0.993 71 H CB 0.539 30.365 29.762 0.106 0.000 1.078 71 H HN 0.334 nan 8.280 nan 0.000 0.349 72 N N 1.815 120.552 118.700 0.063 0.000 2.511 72 N HA 0.110 4.883 4.740 0.055 0.000 0.249 72 N C 1.068 176.543 175.510 -0.058 0.000 0.971 72 N CA -0.090 52.936 53.050 -0.040 0.000 0.938 72 N CB 0.696 39.151 38.487 -0.053 0.000 1.131 72 N HN 0.603 nan 8.380 nan 0.000 0.505 73 I N -0.622 119.831 120.570 -0.195 0.000 2.830 73 I HA 0.039 4.242 4.170 0.055 0.000 0.263 73 I C 0.057 176.088 176.117 -0.144 0.000 1.230 73 I CA 0.838 61.952 61.300 -0.310 0.000 1.480 73 I CB 0.117 37.727 38.000 -0.650 0.000 1.095 73 I HN 0.111 nan 8.210 nan 0.000 0.455 74 D N 1.294 121.643 120.400 -0.085 0.000 2.349 74 D HA 0.226 4.899 4.640 0.055 0.000 0.214 74 D C 0.175 176.469 176.300 -0.010 0.000 1.063 74 D CA 0.502 54.479 54.000 -0.038 0.000 0.847 74 D CB 1.233 42.019 40.800 -0.025 0.000 0.933 74 D HN 0.229 nan 8.370 nan 0.000 0.513 75 V N 1.952 121.865 119.914 -0.002 0.000 2.524 75 V HA 0.165 4.318 4.120 0.055 0.000 0.297 75 V C 0.086 176.207 176.094 0.045 0.000 1.035 75 V CA -0.860 61.452 62.300 0.020 0.000 0.867 75 V CB 2.837 34.672 31.823 0.020 0.000 1.004 75 V HN 0.038 nan 8.190 nan 0.000 0.426 76 L N 4.059 125.317 121.223 0.058 0.000 2.540 76 L HA 0.135 4.509 4.340 0.055 0.000 0.276 76 L C 1.000 177.914 176.870 0.073 0.000 1.212 76 L CA 0.869 55.762 54.840 0.089 0.000 0.893 76 L CB 0.785 42.886 42.059 0.070 0.000 1.138 76 L HN 0.827 nan 8.230 nan 0.000 0.491 77 E N 2.413 122.664 120.200 0.085 0.000 2.541 77 E HA 0.173 4.556 4.350 0.055 0.000 0.219 77 E C 1.077 177.717 176.600 0.066 0.000 0.922 77 E CA 0.524 56.968 56.400 0.072 0.000 1.095 77 E CB 0.913 30.663 29.700 0.083 0.000 1.112 77 E HN 1.053 nan 8.360 nan 0.000 0.516 78 G N 1.748 110.595 108.800 0.078 0.000 2.254 78 G HA2 -0.312 3.681 3.960 0.055 0.000 0.225 78 G HA3 -0.312 3.681 3.960 0.055 0.000 0.225 78 G C 0.755 175.692 174.900 0.061 0.000 1.003 78 G CA 0.334 45.474 45.100 0.068 0.000 0.622 78 G HN 0.282 nan 8.290 nan 0.000 0.507 79 N N 1.032 119.762 118.700 0.051 0.000 2.236 79 N HA 0.153 4.926 4.740 0.055 0.000 0.196 79 N C 0.471 175.988 175.510 0.011 0.000 1.114 79 N CA 0.256 53.324 53.050 0.031 0.000 0.859 79 N CB 0.295 38.795 38.487 0.022 0.000 0.982 79 N HN 0.663 nan 8.380 nan 0.000 0.493 80 E N 1.199 121.402 120.200 0.004 0.000 2.349 80 E HA 0.165 4.548 4.350 0.055 0.000 0.265 80 E C -0.642 175.891 176.600 -0.110 0.000 1.064 80 E CA -0.008 56.321 56.400 -0.117 0.000 0.886 80 E CB 0.948 30.487 29.700 -0.269 0.000 1.036 80 E HN 0.094 nan 8.360 nan 0.000 0.413 81 Q N 1.154 120.809 119.800 -0.241 0.000 2.340 81 Q HA 0.410 4.783 4.340 0.055 0.000 0.268 81 Q C -1.311 174.526 176.000 -0.272 0.000 1.031 81 Q CA -0.603 55.138 55.803 -0.103 0.000 0.804 81 Q CB 1.538 30.252 28.738 -0.041 0.000 1.286 81 Q HN 0.401 nan 8.270 nan 0.000 0.448 82 F N 3.362 123.303 119.950 -0.014 0.000 2.308 82 F HA 0.478 5.037 4.527 0.053 0.000 0.370 82 F C -0.151 175.635 175.800 -0.023 0.000 1.100 82 F CA -0.514 57.473 58.000 -0.021 0.000 1.108 82 F CB 0.552 39.538 39.000 -0.023 0.000 1.293 82 F HN 0.278 nan 8.300 nan 0.000 0.478 83 I N 3.098 123.717 120.570 0.082 0.000 2.436 83 I HA 0.324 4.527 4.170 0.055 0.000 0.289 83 I C -0.576 175.551 176.117 0.017 0.000 1.010 83 I CA -0.928 60.395 61.300 0.037 0.000 1.098 83 I CB 1.531 39.528 38.000 -0.005 0.000 1.266 83 I HN 0.364 nan 8.210 nan 0.000 0.434 84 N N 3.929 122.636 118.700 0.011 0.000 2.525 84 N HA 0.416 5.189 4.740 0.055 0.000 0.271 84 N C -0.061 175.427 175.510 -0.037 0.000 1.194 84 N CA -0.273 52.775 53.050 -0.004 0.000 0.964 84 N CB 1.055 39.540 38.487 -0.004 0.000 1.126 84 N HN 0.717 nan 8.380 nan 0.000 0.452 85 A N 0.706 123.502 122.820 -0.040 0.000 2.488 85 A HA 0.459 4.812 4.320 0.055 0.000 0.249 85 A C 0.886 178.429 177.584 -0.070 0.000 1.083 85 A CA 0.089 52.087 52.037 -0.065 0.000 0.768 85 A CB -0.034 18.938 19.000 -0.047 0.000 1.017 85 A HN 0.790 nan 8.150 nan 0.000 0.496 86 A N 2.588 125.344 122.820 -0.106 0.000 2.140 86 A HA 0.332 4.686 4.320 0.055 0.000 0.209 86 A C 0.763 178.305 177.584 -0.070 0.000 1.181 86 A CA 0.650 52.633 52.037 -0.090 0.000 0.824 86 A CB 0.218 19.146 19.000 -0.119 0.000 0.879 86 A HN 0.714 nan 8.150 nan 0.000 0.480 87 K N -0.348 120.001 120.400 -0.085 0.000 2.525 87 K HA 0.637 4.990 4.320 0.055 0.000 0.254 87 K C -1.800 174.828 176.600 0.047 0.000 0.934 87 K CA -0.291 55.991 56.287 -0.009 0.000 0.802 87 K CB 2.268 34.761 32.500 -0.012 0.000 1.295 87 K HN 0.141 nan 8.250 nan 0.000 0.433 88 I N 4.256 124.910 120.570 0.140 0.000 2.521 88 I HA 0.343 4.546 4.170 0.055 0.000 0.277 88 I C -0.745 175.548 176.117 0.292 0.000 1.054 88 I CA -0.553 60.878 61.300 0.218 0.000 1.117 88 I CB 1.064 39.188 38.000 0.206 0.000 1.217 88 I HN 0.411 nan 8.210 nan 0.000 0.469 89 I N 5.484 126.221 120.570 0.279 0.000 2.330 89 I HA 0.242 4.445 4.170 0.055 0.000 0.286 89 I C 0.683 176.987 176.117 0.311 0.000 1.025 89 I CA -0.395 61.066 61.300 0.269 0.000 1.197 89 I CB 1.450 39.608 38.000 0.263 0.000 1.358 89 I HN 0.518 nan 8.210 nan 0.000 0.467 90 T N 1.754 116.416 114.554 0.181 0.000 2.913 90 T HA 0.178 4.562 4.350 0.055 0.000 0.287 90 T C 0.132 174.890 174.700 0.096 0.000 1.008 90 T CA -0.591 61.559 62.100 0.083 0.000 1.067 90 T CB 1.243 70.052 68.868 -0.099 0.000 0.996 90 T HN 0.422 nan 8.240 nan 0.000 0.513 91 H N 2.904 121.867 119.070 -0.179 0.000 2.964 91 H HA 0.104 4.692 4.556 0.054 0.000 0.328 91 H C -1.774 173.487 175.328 -0.112 0.000 1.030 91 H CA -1.544 54.260 56.048 -0.408 0.000 1.445 91 H CB 1.099 30.440 29.762 -0.701 0.000 1.449 91 H HN 0.400 nan 8.280 nan 0.000 0.581 92 P HA -0.106 nan 4.420 nan 0.000 0.218 92 P C 0.128 177.518 177.300 0.150 0.000 1.148 92 P CA 1.608 64.693 63.100 -0.025 0.000 0.822 92 P CB 0.250 31.890 31.700 -0.099 0.000 0.784 93 N N -1.741 117.214 118.700 0.425 0.000 2.276 93 N HA 0.087 4.860 4.740 0.055 0.000 0.212 93 N C -0.143 175.460 175.510 0.155 0.000 1.127 93 N CA -0.472 52.729 53.050 0.253 0.000 0.834 93 N CB -0.397 38.221 38.487 0.217 0.000 1.014 93 N HN 0.058 nan 8.380 nan 0.000 0.491 94 F N 2.089 122.070 119.950 0.050 0.000 2.578 94 F HA 0.088 4.637 4.527 0.036 0.000 0.376 94 F C 0.299 176.079 175.800 -0.032 0.000 1.085 94 F CA -0.471 57.511 58.000 -0.030 0.000 1.260 94 F CB 0.354 39.344 39.000 -0.017 0.000 1.095 94 F HN 0.009 nan 8.300 nan 0.000 0.573 95 N N 4.445 122.673 118.700 -0.785 0.000 2.511 95 N HA 0.215 4.989 4.740 0.055 0.000 0.249 95 N C 0.910 175.781 175.510 -1.064 0.000 0.971 95 N CA 0.267 52.889 53.050 -0.713 0.000 0.938 95 N CB 1.468 39.733 38.487 -0.371 0.000 1.131 95 N HN 0.892 nan 8.380 nan 0.000 0.505 96 G N 3.038 111.276 108.800 -0.937 0.000 2.479 96 G HA2 -0.238 3.755 3.960 0.055 0.000 0.220 96 G HA3 -0.238 3.755 3.960 0.055 0.000 0.220 96 G C 0.975 175.665 174.900 -0.350 0.000 1.115 96 G CA 0.581 45.317 45.100 -0.608 0.000 0.757 96 G HN 0.581 nan 8.290 nan 0.000 0.560 97 N N -0.734 117.772 118.700 -0.323 0.000 2.356 97 N HA 0.069 4.843 4.740 0.055 0.000 0.178 97 N C 1.877 177.207 175.510 -0.299 0.000 1.075 97 N CA 1.220 54.121 53.050 -0.249 0.000 0.889 97 N CB 0.462 38.839 38.487 -0.183 0.000 0.999 97 N HN 0.373 nan 8.380 nan 0.000 0.464 98 T N -3.043 111.302 114.554 -0.348 0.000 2.975 98 T HA 0.234 4.617 4.350 0.055 0.000 0.261 98 T C 0.525 174.962 174.700 -0.438 0.000 0.984 98 T CA -0.253 61.622 62.100 -0.374 0.000 0.911 98 T CB 0.435 69.151 68.868 -0.252 0.000 1.127 98 T HN -0.067 nan 8.240 nan 0.000 0.514 99 L N 1.428 122.418 121.223 -0.388 0.000 4.291 99 L HA -0.126 4.247 4.340 0.055 0.000 0.413 99 L C -0.073 176.796 176.870 -0.002 0.000 1.162 99 L CA 0.657 55.389 54.840 -0.180 0.000 0.961 99 L CB -2.604 39.276 42.059 -0.299 0.000 2.095 99 L HN 0.547 nan 8.230 nan 0.000 0.838 100 D N 0.730 121.070 120.400 -0.100 0.000 2.372 100 D HA 0.224 4.898 4.640 0.055 0.000 0.243 100 D C 1.020 177.345 176.300 0.042 0.000 1.121 100 D CA 0.709 54.702 54.000 -0.012 0.000 0.898 100 D CB 0.315 41.074 40.800 -0.067 0.000 1.202 100 D HN 0.329 nan 8.370 nan 0.000 0.428 101 N N 1.499 120.223 118.700 0.040 0.000 2.740 101 N HA -0.241 4.532 4.740 0.055 0.000 0.248 101 N C -1.140 174.360 175.510 -0.017 0.000 1.062 101 N CA 0.510 53.491 53.050 -0.114 0.000 0.704 101 N CB -0.731 37.558 38.487 -0.329 0.000 0.968 101 N HN 0.387 nan 8.380 nan 0.000 0.547 102 D N 1.206 121.669 120.400 0.105 0.000 2.608 102 D HA 0.342 5.016 4.640 0.055 0.000 0.224 102 D C -0.374 175.873 176.300 -0.088 0.000 1.123 102 D CA 0.191 54.275 54.000 0.140 0.000 1.030 102 D CB 0.010 40.998 40.800 0.314 0.000 1.093 102 D HN 0.448 nan 8.370 nan 0.000 0.497 103 I N 1.484 121.904 120.570 -0.250 0.000 2.894 103 I HA 0.503 4.707 4.170 0.055 0.000 0.302 103 I C -1.622 174.424 176.117 -0.118 0.000 1.188 103 I CA -0.998 60.163 61.300 -0.231 0.000 1.014 103 I CB 1.853 39.571 38.000 -0.469 0.000 1.242 103 I HN 0.137 nan 8.210 nan 0.000 0.430 104 M N 6.940 126.587 119.600 0.078 0.000 2.520 104 M HA 0.539 5.052 4.480 0.055 0.000 0.280 104 M C -2.389 174.091 176.300 0.300 0.000 1.232 104 M CA -0.590 54.841 55.300 0.219 0.000 0.892 104 M CB 2.306 34.961 32.600 0.092 0.000 1.728 104 M HN 0.516 nan 8.290 nan 0.000 0.475 105 L N 4.233 125.667 121.223 0.351 0.000 2.365 105 L HA 0.664 5.037 4.340 0.055 0.000 0.273 105 L C -1.254 175.821 176.870 0.341 0.000 1.000 105 L CA -0.704 54.329 54.840 0.323 0.000 0.819 105 L CB 2.326 44.511 42.059 0.210 0.000 1.284 105 L HN 0.670 nan 8.230 nan 0.000 0.418 106 I N 2.995 123.741 120.570 0.292 0.000 2.436 106 I HA 0.330 4.533 4.170 0.055 0.000 0.289 106 I C -0.378 175.646 176.117 -0.155 0.000 1.010 106 I CA -0.591 60.766 61.300 0.095 0.000 1.098 106 I CB 2.061 40.084 38.000 0.038 0.000 1.266 106 I HN 0.480 nan 8.210 nan 0.000 0.434 107 K N 7.534 127.624 120.400 -0.516 0.000 2.263 107 K HA 0.516 4.869 4.320 0.055 0.000 0.272 107 K C -0.728 175.554 176.600 -0.531 0.000 1.033 107 K CA -0.588 55.043 56.287 -1.094 0.000 0.884 107 K CB 0.851 32.442 32.500 -1.515 0.000 1.107 107 K HN 0.557 nan 8.250 nan 0.000 0.460 108 L N 3.278 124.245 121.223 -0.427 0.000 2.483 108 L HA -0.023 4.350 4.340 0.055 0.000 0.276 108 L C 1.746 178.492 176.870 -0.206 0.000 1.213 108 L CA -0.156 54.544 54.840 -0.232 0.000 0.843 108 L CB 0.930 42.891 42.059 -0.164 0.000 1.107 108 L HN 0.833 nan 8.230 nan 0.000 0.487 109 S N -0.054 115.569 115.700 -0.128 0.000 2.447 109 S HA -0.060 4.443 4.470 0.055 0.000 0.233 109 S C 0.635 175.187 174.600 -0.080 0.000 1.006 109 S CA 0.430 58.573 58.200 -0.096 0.000 0.957 109 S CB -0.245 62.919 63.200 -0.060 0.000 0.773 109 S HN 0.755 nan 8.310 nan 0.000 0.507 110 S N 0.166 115.821 115.700 -0.076 0.000 2.536 110 S HA 0.645 5.148 4.470 0.055 0.000 0.271 110 S C -3.544 171.023 174.600 -0.056 0.000 1.134 110 S CA -1.705 56.463 58.200 -0.054 0.000 0.897 110 S CB 1.358 64.541 63.200 -0.028 0.000 1.094 110 S HN -0.027 nan 8.310 nan 0.000 0.473 111 P HA 0.291 nan 4.420 nan 0.000 0.264 111 P C -0.323 176.967 177.300 -0.017 0.000 1.193 111 P CA 0.159 63.240 63.100 -0.031 0.000 0.763 111 P CB 0.186 31.879 31.700 -0.013 0.000 0.810 112 A N 3.498 126.310 122.820 -0.014 0.000 2.407 112 A HA 0.286 4.640 4.320 0.055 0.000 0.248 112 A C 0.364 177.952 177.584 0.007 0.000 1.082 112 A CA 0.163 52.198 52.037 -0.004 0.000 0.785 112 A CB -0.235 18.765 19.000 -0.000 0.000 1.020 112 A HN 0.470 nan 8.150 nan 0.000 0.489 113 T N 4.191 118.750 114.554 0.008 0.000 2.737 113 T HA 0.348 4.731 4.350 0.055 0.000 0.296 113 T C 0.104 174.812 174.700 0.014 0.000 0.922 113 T CA -0.174 61.933 62.100 0.012 0.000 1.079 113 T CB -0.188 68.688 68.868 0.013 0.000 0.892 113 T HN 0.347 nan 8.240 nan 0.000 0.514 114 L N 5.918 127.152 121.223 0.018 0.000 2.349 114 L HA 0.473 4.847 4.340 0.055 0.000 0.275 114 L C 0.895 177.776 176.870 0.018 0.000 1.115 114 L CA 0.200 55.053 54.840 0.022 0.000 0.820 114 L CB -0.255 41.821 42.059 0.028 0.000 1.135 114 L HN 0.850 nan 8.230 nan 0.000 0.445 115 N N -0.292 118.418 118.700 0.017 0.000 3.517 115 N HA 0.068 4.841 4.740 0.055 0.000 0.329 115 N C 0.245 175.761 175.510 0.010 0.000 1.569 115 N CA -0.538 52.520 53.050 0.013 0.000 0.852 115 N CB 0.924 39.416 38.487 0.009 0.000 1.955 115 N HN 0.171 nan 8.380 nan 0.000 0.555 116 S N -0.841 114.862 115.700 0.005 0.000 2.419 116 S HA -0.019 4.484 4.470 0.055 0.000 0.233 116 S C 1.289 175.882 174.600 -0.011 0.000 1.016 116 S CA 0.989 59.189 58.200 -0.001 0.000 0.974 116 S CB -0.399 62.798 63.200 -0.005 0.000 0.786 116 S HN 0.407 nan 8.310 nan 0.000 0.492 117 R N 0.301 120.794 120.500 -0.011 0.000 2.189 117 R HA 0.278 4.651 4.340 0.055 0.000 0.203 117 R C 0.096 176.385 176.300 -0.019 0.000 1.012 117 R CA 0.322 56.409 56.100 -0.021 0.000 1.015 117 R CB -0.509 29.782 30.300 -0.015 0.000 0.938 117 R HN 0.297 nan 8.270 nan 0.000 0.472 118 V N 1.438 121.350 119.914 -0.003 0.000 2.326 118 V HA 0.690 4.843 4.120 0.055 0.000 0.281 118 V C -0.286 175.825 176.094 0.028 0.000 1.015 118 V CA -0.920 61.385 62.300 0.008 0.000 0.823 118 V CB 1.136 32.963 31.823 0.007 0.000 1.009 118 V HN 0.217 nan 8.190 nan 0.000 0.436 119 A N 3.330 126.179 122.820 0.048 0.000 2.515 119 A HA 0.948 5.302 4.320 0.055 0.000 0.296 119 A C 0.029 177.695 177.584 0.136 0.000 1.094 119 A CA -0.410 51.675 52.037 0.079 0.000 0.718 119 A CB 1.952 20.998 19.000 0.076 0.000 1.307 119 A HN 0.780 nan 8.150 nan 0.000 0.408 120 T N -1.585 113.041 114.554 0.120 0.000 2.902 120 T HA 0.598 4.982 4.350 0.055 0.000 0.280 120 T C -0.251 174.519 174.700 0.116 0.000 0.992 120 T CA -0.483 61.692 62.100 0.124 0.000 1.015 120 T CB 1.333 70.250 68.868 0.081 0.000 1.044 120 T HN 1.694 nan 8.240 nan 0.000 0.520 121 V N 2.167 122.101 119.914 0.033 0.000 2.495 121 V HA 0.631 4.784 4.120 0.055 0.000 0.298 121 V C 0.293 176.330 176.094 -0.095 0.000 1.031 121 V CA -0.478 61.741 62.300 -0.135 0.000 0.871 121 V CB 1.683 33.150 31.823 -0.593 0.000 0.988 121 V HN 1.371 nan 8.190 nan 0.000 0.432 122 S N 7.261 122.914 115.700 -0.078 0.000 2.593 122 S HA 0.500 5.003 4.470 0.055 0.000 0.269 122 S C -0.035 174.531 174.600 -0.056 0.000 1.334 122 S CA -0.537 57.634 58.200 -0.048 0.000 1.015 122 S CB 0.606 63.787 63.200 -0.032 0.000 0.912 122 S HN 0.747 nan 8.310 nan 0.000 0.541 123 L N 2.072 123.278 121.223 -0.029 0.000 2.466 123 L HA 0.424 4.797 4.340 0.055 0.000 0.257 123 L C -1.838 175.024 176.870 -0.014 0.000 1.189 123 L CA -2.330 52.502 54.840 -0.015 0.000 0.813 123 L CB 0.142 42.203 42.059 0.002 0.000 1.118 123 L HN 0.551 nan 8.230 nan 0.000 0.471 124 P HA 0.135 nan 4.420 nan 0.000 0.276 124 P C -0.794 176.505 177.300 -0.002 0.000 1.235 124 P CA -0.338 62.759 63.100 -0.005 0.000 0.772 124 P CB 0.848 32.550 31.700 0.004 0.000 0.871 128 c N 2.181 120.775 118.600 -0.010 0.000 2.652 128 c HA 0.787 5.391 4.570 0.055 0.000 0.412 128 c C 1.461 175.540 174.090 -0.017 0.000 1.294 128 c CA 0.293 56.615 56.329 -0.012 0.000 2.127 128 c CB -0.192 42.310 42.510 -0.013 0.000 2.691 128 c HN 1.080 nan 8.230 nan 0.000 0.615 129 A N 2.249 125.056 122.820 -0.022 0.000 2.401 129 A HA 0.598 4.951 4.320 0.055 0.000 0.259 129 A C 0.456 178.022 177.584 -0.030 0.000 1.103 129 A CA 0.103 52.122 52.037 -0.030 0.000 0.789 129 A CB 0.148 19.123 19.000 -0.042 0.000 1.035 129 A HN 1.247 nan 8.150 nan 0.000 0.491 133 G N 0.506 109.275 108.800 -0.052 0.000 2.234 133 G HA2 -0.089 3.904 3.960 0.055 0.000 0.235 133 G HA3 -0.089 3.904 3.960 0.055 0.000 0.235 133 G C 0.487 175.358 174.900 -0.049 0.000 0.997 133 G CA 0.582 45.654 45.100 -0.046 0.000 0.623 133 G HN 1.758 nan 8.290 nan 0.000 0.514 134 T N 1.674 116.196 114.554 -0.053 0.000 2.853 134 T HA 0.405 4.788 4.350 0.055 0.000 0.298 134 T C 0.274 174.934 174.700 -0.066 0.000 0.978 134 T CA 0.378 62.447 62.100 -0.051 0.000 1.152 134 T CB 1.673 70.511 68.868 -0.050 0.000 0.914 134 T HN 0.431 nan 8.240 nan 0.000 0.539 135 E N 1.694 121.866 120.200 -0.047 0.000 2.313 135 E HA 0.330 4.713 4.350 0.055 0.000 0.276 135 E C -0.745 175.828 176.600 -0.046 0.000 1.031 135 E CA -0.599 55.774 56.400 -0.045 0.000 0.857 135 E CB 0.418 30.112 29.700 -0.010 0.000 1.040 135 E HN 0.686 nan 8.360 nan 0.000 0.408 136 c N 3.278 121.841 118.600 -0.063 0.000 3.044 136 c HA 0.517 5.120 4.570 0.055 0.000 0.315 136 c C -0.955 173.119 174.090 -0.027 0.000 1.320 136 c CA -0.977 55.317 56.329 -0.058 0.000 1.582 136 c CB 1.031 43.473 42.510 -0.113 0.000 2.039 136 c HN 0.723 nan 8.230 nan 0.000 0.466 137 L N 2.222 123.441 121.223 -0.006 0.000 2.294 137 L HA 0.664 5.037 4.340 0.055 0.000 0.283 137 L C -0.773 176.101 176.870 0.007 0.000 1.015 137 L CA -0.064 54.791 54.840 0.024 0.000 0.831 137 L CB 0.195 42.294 42.059 0.066 0.000 1.217 137 L HN 0.558 nan 8.230 nan 0.000 0.420 138 I N 4.486 125.048 120.570 -0.014 0.000 2.359 138 I HA 0.554 4.758 4.170 0.055 0.000 0.294 138 I C 0.041 176.138 176.117 -0.033 0.000 0.987 138 I CA -0.255 61.043 61.300 -0.003 0.000 1.225 138 I CB 1.538 39.546 38.000 0.014 0.000 1.366 138 I HN 0.750 nan 8.210 nan 0.000 0.466 139 S N 3.781 119.461 115.700 -0.032 0.000 2.595 139 S HA 1.012 5.515 4.470 0.055 0.000 0.281 139 S C -0.461 174.046 174.600 -0.155 0.000 1.117 139 S CA -0.587 57.526 58.200 -0.146 0.000 0.873 139 S CB 2.570 65.644 63.200 -0.211 0.000 1.108 139 S HN 1.061 nan 8.310 nan 0.000 0.477 140 G N -0.200 108.413 108.800 -0.312 0.000 2.317 140 G HA2 0.379 4.372 3.960 0.055 0.000 0.293 140 G HA3 0.379 4.372 3.960 0.055 0.000 0.293 140 G C -1.664 173.000 174.900 -0.393 0.000 1.287 140 G CA -0.740 44.198 45.100 -0.270 0.000 0.850 140 G HN 0.652 nan 8.290 nan 0.000 0.515 141 W N 1.337 122.577 121.300 -0.099 0.000 2.570 141 W HA 0.451 5.142 4.660 0.051 0.000 0.410 141 W C 0.821 177.305 176.519 -0.058 0.000 0.889 141 W CA -0.232 56.998 57.345 -0.192 0.000 2.386 141 W CB 1.081 30.230 29.460 -0.518 0.000 1.228 141 W HN 0.802 nan 8.180 nan 0.000 0.692 142 G N 1.077 109.977 108.800 0.166 0.000 2.580 142 G HA2 0.057 4.051 3.960 0.055 0.000 0.278 142 G HA3 0.057 4.051 3.960 0.055 0.000 0.278 142 G C -0.006 174.784 174.900 -0.183 0.000 1.212 142 G CA -0.416 44.755 45.100 0.119 0.000 0.939 142 G HN 0.044 nan 8.290 nan 0.000 0.513 143 N N -1.416 116.957 118.700 -0.545 0.000 2.236 143 N HA -0.012 4.762 4.740 0.055 0.000 0.238 143 N C 1.393 176.701 175.510 -0.336 0.000 1.244 143 N CA 1.193 53.741 53.050 -0.836 0.000 0.848 143 N CB 0.677 38.724 38.487 -0.733 0.000 1.094 143 N HN 0.492 nan 8.380 nan 0.000 0.448 144 T N -1.836 112.560 114.554 -0.264 0.000 3.040 144 T HA 0.277 4.660 4.350 0.055 0.000 0.266 144 T C -0.053 174.600 174.700 -0.079 0.000 1.005 144 T CA -0.291 61.733 62.100 -0.126 0.000 0.906 144 T CB 0.133 68.948 68.868 -0.090 0.000 1.082 144 T HN 0.202 nan 8.240 nan 0.000 0.531 145 K N 2.045 122.393 120.400 -0.086 0.000 2.164 145 K HA 0.493 4.846 4.320 0.055 0.000 0.258 145 K C 0.815 177.404 176.600 -0.017 0.000 0.951 145 K CA -0.288 55.978 56.287 -0.035 0.000 0.844 145 K CB 1.850 34.340 32.500 -0.017 0.000 1.099 145 K HN 0.228 nan 8.250 nan 0.000 0.435 146 S N -0.995 114.707 115.700 0.003 0.000 2.556 146 S HA 0.027 4.530 4.470 0.055 0.000 0.216 146 S C 1.314 175.928 174.600 0.024 0.000 0.970 146 S CA 0.429 58.640 58.200 0.018 0.000 0.912 146 S CB 0.305 63.521 63.200 0.026 0.000 0.790 146 S HN 0.515 nan 8.310 nan 0.000 0.504 147 S N -0.033 115.679 115.700 0.021 0.000 3.624 147 S HA 0.510 5.013 4.470 0.055 0.000 0.244 147 S C 1.179 175.797 174.600 0.031 0.000 1.115 147 S CA 0.409 58.625 58.200 0.025 0.000 0.820 147 S CB -0.267 62.947 63.200 0.024 0.000 0.964 147 S HN 0.609 nan 8.310 nan 0.000 0.508 148 G N 1.084 109.902 108.800 0.031 0.000 2.666 148 G HA2 0.542 4.535 3.960 0.055 0.000 0.207 148 G HA3 0.542 4.535 3.960 0.055 0.000 0.207 148 G C -0.891 174.044 174.900 0.059 0.000 1.481 148 G CA -0.110 45.016 45.100 0.043 0.000 1.071 148 G HN 0.496 nan 8.290 nan 0.000 0.572 149 S N -1.275 114.475 115.700 0.084 0.000 2.619 149 S HA 0.595 5.099 4.470 0.055 0.000 0.280 149 S C -0.840 173.846 174.600 0.143 0.000 1.150 149 S CA -0.421 57.867 58.200 0.146 0.000 0.978 149 S CB 1.712 65.067 63.200 0.258 0.000 1.041 149 S HN 0.687 nan 8.310 nan 0.000 0.485 150 S N 2.601 118.342 115.700 0.068 0.000 2.511 150 S HA 0.438 4.941 4.470 0.055 0.000 0.233 150 S C -1.885 172.702 174.600 -0.021 0.000 1.104 150 S CA -0.447 57.798 58.200 0.076 0.000 1.129 150 S CB 0.077 63.289 63.200 0.019 0.000 1.159 150 S HN 0.537 nan 8.310 nan 0.000 0.451 151 Y N 4.950 125.278 120.300 0.046 0.000 2.383 151 Y HA 0.406 4.987 4.550 0.051 0.000 0.344 151 Y C -1.481 174.448 175.900 0.050 0.000 0.986 151 Y CA -1.915 56.220 58.100 0.058 0.000 1.175 151 Y CB 0.497 38.999 38.460 0.070 0.000 1.152 151 Y HN 0.462 nan 8.280 nan 0.000 0.511 152 P HA 0.039 nan 4.420 nan 0.000 0.271 152 P C 0.445 177.830 177.300 0.142 0.000 1.218 152 P CA -0.073 63.080 63.100 0.088 0.000 0.780 152 P CB 2.029 33.745 31.700 0.028 0.000 0.901 153 S N 1.926 117.680 115.700 0.091 0.000 2.470 153 S HA 0.073 4.576 4.470 0.055 0.000 0.222 153 S C 0.807 175.469 174.600 0.103 0.000 1.024 153 S CA -0.095 58.146 58.200 0.069 0.000 0.931 153 S CB -0.173 63.036 63.200 0.015 0.000 0.791 153 S HN 0.278 nan 8.310 nan 0.000 0.513 154 L N 2.782 124.019 121.223 0.024 0.000 2.325 154 L HA 0.516 4.890 4.340 0.055 0.000 0.279 154 L C -0.055 176.737 176.870 -0.132 0.000 1.054 154 L CA -0.630 54.120 54.840 -0.149 0.000 0.804 154 L CB 0.942 42.843 42.059 -0.264 0.000 1.200 154 L HN 0.298 nan 8.230 nan 0.000 0.436 155 L N 3.777 124.832 121.223 -0.281 0.000 2.559 155 L HA 0.003 4.376 4.340 0.055 0.000 0.274 155 L C 0.390 176.983 176.870 -0.462 0.000 1.205 155 L CA 0.671 55.030 54.840 -0.802 0.000 0.907 155 L CB 0.081 41.674 42.059 -0.776 0.000 1.153 155 L HN 0.513 nan 8.230 nan 0.000 0.490 156 Q N 4.065 123.572 119.800 -0.487 0.000 2.227 156 Q HA 0.410 4.783 4.340 0.055 0.000 0.245 156 Q C -0.869 174.871 176.000 -0.434 0.000 0.926 156 Q CA -0.327 55.258 55.803 -0.364 0.000 0.895 156 Q CB 1.807 30.393 28.738 -0.254 0.000 1.230 156 Q HN 0.734 nan 8.270 nan 0.000 0.450 157 c N 1.654 119.899 118.600 -0.592 0.000 2.712 157 c HA 0.769 5.372 4.570 0.055 0.000 0.308 157 c C -0.967 172.768 174.090 -0.591 0.000 1.201 157 c CA -0.617 55.296 56.329 -0.693 0.000 1.554 157 c CB 1.654 43.529 42.510 -1.059 0.000 2.117 157 c HN 0.747 nan 8.230 nan 0.000 0.480 158 L N 3.211 124.307 121.223 -0.211 0.000 2.482 158 L HA 0.594 4.967 4.340 0.055 0.000 0.263 158 L C -1.347 175.601 176.870 0.131 0.000 0.957 158 L CA -0.254 54.610 54.840 0.039 0.000 0.836 158 L CB 1.538 43.630 42.059 0.055 0.000 1.324 158 L HN 0.478 nan 8.230 nan 0.000 0.406 159 K N 4.007 124.545 120.400 0.231 0.000 2.240 159 K HA 0.872 5.225 4.320 0.055 0.000 0.271 159 K C -0.965 175.756 176.600 0.202 0.000 1.018 159 K CA -0.327 56.070 56.287 0.184 0.000 0.874 159 K CB 1.639 34.253 32.500 0.191 0.000 1.098 159 K HN 0.772 nan 8.250 nan 0.000 0.458 160 A N 4.695 127.530 122.820 0.025 0.000 2.574 160 A HA 0.666 5.019 4.320 0.055 0.000 0.297 160 A C -2.817 174.610 177.584 -0.261 0.000 1.062 160 A CA -1.345 50.564 52.037 -0.214 0.000 0.686 160 A CB 2.048 20.869 19.000 -0.299 0.000 1.285 160 A HN 0.390 nan 8.150 nan 0.000 0.403 161 P HA 0.462 nan 4.420 nan 0.000 0.287 161 P C -0.516 176.637 177.300 -0.245 0.000 1.270 161 P CA -0.349 62.607 63.100 -0.239 0.000 0.844 161 P CB 1.530 33.114 31.700 -0.193 0.000 1.068 162 V N 3.139 122.951 119.914 -0.171 0.000 2.572 162 V HA 0.011 4.164 4.120 0.055 0.000 0.291 162 V C 0.834 176.859 176.094 -0.115 0.000 1.039 162 V CA 0.171 62.383 62.300 -0.147 0.000 1.055 162 V CB 0.043 31.802 31.823 -0.107 0.000 0.969 162 V HN 0.367 nan 8.190 nan 0.000 0.482 163 L N 4.475 125.639 121.223 -0.098 0.000 2.379 163 L HA 0.422 4.795 4.340 0.055 0.000 0.269 163 L C 0.785 177.634 176.870 -0.034 0.000 1.084 163 L CA 0.431 55.233 54.840 -0.063 0.000 0.802 163 L CB 1.446 43.478 42.059 -0.046 0.000 1.175 163 L HN 0.830 nan 8.230 nan 0.000 0.448 164 S N -0.630 115.057 115.700 -0.022 0.000 2.579 164 S HA 0.017 4.520 4.470 0.055 0.000 0.275 164 S C 0.762 175.363 174.600 0.001 0.000 1.345 164 S CA -0.386 57.807 58.200 -0.011 0.000 1.031 164 S CB 0.617 63.812 63.200 -0.008 0.000 0.892 164 S HN 0.683 nan 8.310 nan 0.000 0.529 165 D N 1.534 121.937 120.400 0.005 0.000 2.144 165 D HA -0.146 4.527 4.640 0.055 0.000 0.199 165 D C 2.221 178.535 176.300 0.024 0.000 0.984 165 D CA 1.910 55.920 54.000 0.017 0.000 0.834 165 D CB -0.499 40.309 40.800 0.013 0.000 0.955 165 D HN 0.700 nan 8.370 nan 0.000 0.465 166 S N -1.011 114.698 115.700 0.015 0.000 2.382 166 S HA -0.151 4.352 4.470 0.055 0.000 0.228 166 S C 2.165 176.775 174.600 0.017 0.000 1.027 166 S CA 1.482 59.691 58.200 0.015 0.000 0.991 166 S CB -0.546 62.659 63.200 0.007 0.000 0.823 166 S HN 0.157 nan 8.310 nan 0.000 0.469 167 S N 0.014 115.721 115.700 0.013 0.000 2.387 167 S HA -0.082 4.421 4.470 0.055 0.000 0.226 167 S C 2.084 176.701 174.600 0.029 0.000 1.026 167 S CA 0.880 59.086 58.200 0.010 0.000 0.972 167 S CB -0.989 62.212 63.200 0.002 0.000 0.814 167 S HN 0.734 nan 8.310 nan 0.000 0.477 168 c N 1.636 120.266 118.600 0.051 0.000 2.453 168 c HA 0.058 4.661 4.570 0.055 0.000 0.277 168 c C 2.586 176.764 174.090 0.145 0.000 1.262 168 c CA 1.098 57.491 56.329 0.106 0.000 1.718 168 c CB -1.179 41.380 42.510 0.081 0.000 2.031 168 c HN 0.614 nan 8.230 nan 0.000 0.480 169 K N 1.048 121.506 120.400 0.097 0.000 2.097 169 K HA -0.119 4.234 4.320 0.055 0.000 0.206 169 K C 2.224 178.870 176.600 0.076 0.000 1.049 169 K CA 1.863 58.211 56.287 0.101 0.000 0.933 169 K CB -0.275 32.265 32.500 0.066 0.000 0.717 169 K HN 0.717 nan 8.250 nan 0.000 0.442 170 S N 1.004 116.726 115.700 0.036 0.000 2.368 170 S HA -0.144 4.359 4.470 0.055 0.000 0.224 170 S C 2.158 176.732 174.600 -0.043 0.000 1.029 170 S CA 1.518 59.718 58.200 -0.000 0.000 0.988 170 S CB -0.430 62.763 63.200 -0.012 0.000 0.838 170 S HN 0.310 nan 8.310 nan 0.000 0.462 171 S N -0.128 115.527 115.700 -0.076 0.000 2.428 171 S HA 0.074 4.578 4.470 0.055 0.000 0.230 171 S C 0.235 174.594 174.600 -0.402 0.000 1.014 171 S CA 0.116 58.162 58.200 -0.257 0.000 0.957 171 S CB -0.614 62.396 63.200 -0.316 0.000 0.784 171 S HN 0.613 nan 8.310 nan 0.000 0.499 172 Y N 2.121 122.428 120.300 0.012 0.000 2.495 172 Y HA 0.484 5.068 4.550 0.056 0.000 0.362 172 Y C -2.930 173.015 175.900 0.076 0.000 0.956 172 Y CA -3.077 55.065 58.100 0.071 0.000 1.127 172 Y CB 0.295 38.833 38.460 0.130 0.000 1.173 172 Y HN 0.124 nan 8.280 nan 0.000 0.639 173 P HA 0.027 nan 4.420 nan 0.000 0.258 173 P C 1.017 178.381 177.300 0.107 0.000 1.172 173 P CA 1.622 64.777 63.100 0.092 0.000 0.762 173 P CB 0.552 32.276 31.700 0.041 0.000 0.764 174 G N 3.260 112.114 108.800 0.090 0.000 2.166 174 G HA2 -0.328 3.665 3.960 0.055 0.000 0.260 174 G HA3 -0.328 3.665 3.960 0.055 0.000 0.260 174 G C 0.647 175.595 174.900 0.081 0.000 0.986 174 G CA 0.308 45.450 45.100 0.071 0.000 0.683 174 G HN 0.599 nan 8.290 nan 0.000 0.527 175 Q N -1.083 118.801 119.800 0.140 0.000 2.164 175 Q HA 0.347 4.720 4.340 0.055 0.000 0.226 175 Q C 0.453 176.564 176.000 0.186 0.000 0.813 175 Q CA -0.286 55.600 55.803 0.138 0.000 0.978 175 Q CB 1.122 29.984 28.738 0.208 0.000 1.149 175 Q HN 0.476 nan 8.270 nan 0.000 0.489 176 I N 2.510 123.188 120.570 0.179 0.000 2.315 176 I HA 0.163 4.366 4.170 0.055 0.000 0.291 176 I C 0.864 177.041 176.117 0.100 0.000 1.006 176 I CA 0.031 61.427 61.300 0.161 0.000 1.265 176 I CB 0.803 38.888 38.000 0.142 0.000 1.387 176 I HN 0.055 nan 8.210 nan 0.000 0.475 177 T N 1.642 116.251 114.554 0.093 0.000 2.884 177 T HA 0.461 4.845 4.350 0.055 0.000 0.277 177 T C 1.290 176.019 174.700 0.049 0.000 0.976 177 T CA -0.200 61.932 62.100 0.054 0.000 0.956 177 T CB 1.555 70.447 68.868 0.039 0.000 1.113 177 T HN 0.654 nan 8.240 nan 0.000 0.554 178 G N 0.112 108.926 108.800 0.023 0.000 2.559 178 G HA2 -0.077 3.916 3.960 0.055 0.000 0.216 178 G HA3 -0.077 3.916 3.960 0.055 0.000 0.216 178 G C 1.046 175.953 174.900 0.011 0.000 1.126 178 G CA -0.073 45.032 45.100 0.009 0.000 0.778 178 G HN 0.745 nan 8.290 nan 0.000 0.543 179 N N 0.261 118.984 118.700 0.038 0.000 2.276 179 N HA 0.201 4.974 4.740 0.055 0.000 0.212 179 N C 0.072 175.671 175.510 0.148 0.000 1.127 179 N CA 0.277 53.380 53.050 0.089 0.000 0.834 179 N CB 0.416 38.989 38.487 0.143 0.000 1.014 179 N HN 0.341 nan 8.380 nan 0.000 0.491 180 M N 0.940 120.607 119.600 0.112 0.000 2.464 180 M HA 0.533 5.047 4.480 0.055 0.000 0.308 180 M C -0.656 175.690 176.300 0.076 0.000 1.127 180 M CA -0.801 54.568 55.300 0.116 0.000 0.913 180 M CB 2.886 35.567 32.600 0.136 0.000 1.689 180 M HN -0.112 nan 8.290 nan 0.000 0.445 181 I N -1.542 119.073 120.570 0.076 0.000 2.686 181 I HA 0.673 4.876 4.170 0.055 0.000 0.295 181 I C -1.128 175.028 176.117 0.065 0.000 1.114 181 I CA -0.748 60.583 61.300 0.051 0.000 1.038 181 I CB 1.961 39.980 38.000 0.032 0.000 1.238 181 I HN 0.601 nan 8.210 nan 0.000 0.420 182 c N 4.280 122.901 118.600 0.034 0.000 2.401 182 c HA 0.713 5.316 4.570 0.055 0.000 0.365 182 c C 0.311 174.399 174.090 -0.002 0.000 1.250 182 c CA -0.265 56.097 56.329 0.055 0.000 2.131 182 c CB 0.988 43.531 42.510 0.055 0.000 2.445 182 c HN 0.586 nan 8.230 nan 0.000 0.550 183 V N 3.928 123.842 119.914 0.000 0.000 2.516 183 V HA 0.282 4.436 4.120 0.055 0.000 0.271 183 V C -0.789 175.214 176.094 -0.152 0.000 0.992 183 V CA -0.251 61.918 62.300 -0.218 0.000 0.857 183 V CB -0.005 31.442 31.823 -0.627 0.000 1.047 183 V HN 0.699 nan 8.190 nan 0.000 0.455 184 F N 3.545 123.514 119.950 0.030 0.000 2.410 184 F HA 0.394 4.953 4.527 0.054 0.000 0.348 184 F C 1.302 177.112 175.800 0.017 0.000 1.106 184 F CA -0.741 57.270 58.000 0.019 0.000 1.163 184 F CB 0.960 39.971 39.000 0.017 0.000 1.129 184 F HN 0.211 nan 8.300 nan 0.000 0.516 185 L N 2.022 123.339 121.223 0.158 0.000 2.201 185 L HA -0.111 4.262 4.340 0.055 0.000 0.212 185 L C 1.692 178.612 176.870 0.082 0.000 1.105 185 L CA 1.466 56.355 54.840 0.082 0.000 0.775 185 L CB -0.895 41.189 42.059 0.041 0.000 0.913 185 L HN 0.654 nan 8.230 nan 0.000 0.440 186 E N -0.051 120.219 120.200 0.116 0.000 2.482 186 E HA 0.185 4.568 4.350 0.055 0.000 0.196 186 E C 0.939 177.576 176.600 0.061 0.000 1.047 186 E CA 0.446 56.886 56.400 0.067 0.000 0.869 186 E CB -0.194 29.533 29.700 0.044 0.000 0.836 186 E HN 0.385 nan 8.360 nan 0.000 0.520 187 G N 2.207 111.074 108.800 0.111 0.000 3.391 187 G HA2 -0.316 3.677 3.960 0.055 0.000 0.675 187 G HA3 -0.316 3.677 3.960 0.055 0.000 0.675 187 G C -0.731 174.194 174.900 0.043 0.000 0.899 187 G CA -0.174 44.985 45.100 0.098 0.000 0.755 187 G HN 0.152 nan 8.290 nan 0.000 0.475 188 K N 0.632 121.047 120.400 0.025 0.000 6.613 188 K HA -0.053 4.300 4.320 0.055 0.000 0.610 188 K C 0.069 176.829 176.600 0.266 0.000 2.531 188 K CA 2.018 58.370 56.287 0.109 0.000 1.926 188 K CB 0.012 32.524 32.500 0.020 0.000 1.900 188 K HN 1.289 nan 8.250 nan 0.000 0.273 189 D N -0.484 120.031 120.400 0.192 0.000 2.972 189 D HA 0.141 4.814 4.640 0.055 0.000 0.294 189 D C -1.151 175.228 176.300 0.132 0.000 1.211 189 D CA 0.234 54.347 54.000 0.187 0.000 0.732 189 D CB 0.549 41.450 40.800 0.169 0.000 1.257 189 D HN 0.369 nan 8.370 nan 0.000 0.435 190 S N -0.269 115.519 115.700 0.146 0.000 2.655 190 S HA 0.777 5.280 4.470 0.055 0.000 0.265 190 S C 0.029 174.659 174.600 0.051 0.000 1.240 190 S CA -0.405 57.855 58.200 0.100 0.000 0.986 190 S CB 1.399 64.678 63.200 0.131 0.000 0.985 190 S HN 0.883 nan 8.310 nan 0.000 0.562 191 c N -0.434 118.190 118.600 0.039 0.000 3.314 191 c HA 0.498 5.101 4.570 0.055 0.000 0.344 191 c C -1.423 172.710 174.090 0.071 0.000 1.461 191 c CA -0.527 55.823 56.329 0.035 0.000 1.249 191 c CB 0.725 43.232 42.510 -0.005 0.000 1.632 191 c HN 1.002 nan 8.230 nan 0.000 0.452 192 Q N 0.891 120.751 119.800 0.100 0.000 2.398 192 Q HA 0.388 4.762 4.340 0.055 0.000 0.329 192 Q C 1.026 177.188 176.000 0.269 0.000 1.079 192 Q CA 2.272 58.190 55.803 0.192 0.000 1.041 192 Q CB -0.047 28.840 28.738 0.247 0.000 1.084 192 Q HN 1.631 nan 8.270 nan 0.000 0.386 193 G N 2.589 111.564 108.800 0.292 0.000 2.238 193 G HA2 -0.215 3.778 3.960 0.055 0.000 0.217 193 G HA3 -0.215 3.778 3.960 0.055 0.000 0.217 193 G C 0.501 175.615 174.900 0.357 0.000 0.996 193 G CA 0.134 45.461 45.100 0.378 0.000 0.632 193 G HN 0.615 nan 8.290 nan 0.000 0.503 194 D N 0.849 121.387 120.400 0.230 0.000 2.327 194 D HA 0.182 4.855 4.640 0.055 0.000 0.205 194 D C 1.385 177.774 176.300 0.148 0.000 0.989 194 D CA 0.689 54.801 54.000 0.187 0.000 0.873 194 D CB 0.064 40.937 40.800 0.121 0.000 0.955 194 D HN 0.317 nan 8.370 nan 0.000 0.515 195 S N -0.379 115.407 115.700 0.144 0.000 2.643 195 S HA 0.201 4.704 4.470 0.055 0.000 0.310 195 S C 1.534 176.155 174.600 0.035 0.000 1.253 195 S CA 1.076 59.359 58.200 0.139 0.000 1.047 195 S CB 0.581 63.963 63.200 0.303 0.000 0.767 195 S HN 0.520 nan 8.310 nan 0.000 0.498 196 G N 2.369 111.191 108.800 0.037 0.000 2.253 196 G HA2 -0.198 3.795 3.960 0.055 0.000 0.251 196 G HA3 -0.198 3.795 3.960 0.055 0.000 0.251 196 G C 0.456 175.394 174.900 0.063 0.000 0.998 196 G CA 0.063 45.163 45.100 0.000 0.000 0.621 196 G HN 1.168 nan 8.290 nan 0.000 0.524 197 G N 1.093 109.952 108.800 0.100 0.000 2.636 197 G HA2 0.533 4.526 3.960 0.055 0.000 0.246 197 G HA3 0.533 4.526 3.960 0.055 0.000 0.246 197 G C -1.642 173.345 174.900 0.146 0.000 1.216 197 G CA 0.026 45.204 45.100 0.129 0.000 0.854 197 G HN 0.413 nan 8.290 nan 0.000 0.572 198 P HA 0.382 nan 4.420 nan 0.000 0.279 198 P C -0.901 176.460 177.300 0.101 0.000 1.252 198 P CA -0.499 62.681 63.100 0.134 0.000 0.811 198 P CB 1.954 33.777 31.700 0.205 0.000 1.035 199 V N 2.298 122.231 119.914 0.032 0.000 2.445 199 V HA 0.188 4.341 4.120 0.055 0.000 0.283 199 V C 0.066 176.118 176.094 -0.069 0.000 1.014 199 V CA -0.598 61.670 62.300 -0.053 0.000 0.852 199 V CB 1.738 33.456 31.823 -0.174 0.000 1.021 199 V HN 0.265 nan 8.190 nan 0.000 0.435 200 V N 3.172 123.055 119.914 -0.053 0.000 2.483 200 V HA 0.566 4.719 4.120 0.055 0.000 0.295 200 V C -0.166 175.896 176.094 -0.053 0.000 1.035 200 V CA -0.390 61.859 62.300 -0.084 0.000 0.896 200 V CB 1.906 33.654 31.823 -0.126 0.000 0.986 200 V HN 0.939 nan 8.190 nan 0.000 0.447 201 c N 4.131 122.696 118.600 -0.060 0.000 2.397 201 c HA 0.483 5.086 4.570 0.055 0.000 0.325 201 c C 0.388 174.457 174.090 -0.034 0.000 1.201 201 c CA -1.186 55.116 56.329 -0.044 0.000 1.377 201 c CB 0.438 42.914 42.510 -0.056 0.000 2.038 201 c HN 0.981 nan 8.230 nan 0.000 0.457 202 N N 1.772 120.461 118.700 -0.018 0.000 2.725 202 N HA -0.196 4.577 4.740 0.055 0.000 0.251 202 N C 1.029 176.529 175.510 -0.016 0.000 1.031 202 N CA 1.708 54.752 53.050 -0.012 0.000 0.720 202 N CB -1.134 37.344 38.487 -0.015 0.000 0.930 202 N HN 1.731 nan 8.380 nan 0.000 0.543 203 G N -1.105 107.685 108.800 -0.017 0.000 2.153 203 G HA2 -0.337 3.657 3.960 0.055 0.000 0.252 203 G HA3 -0.337 3.657 3.960 0.055 0.000 0.252 203 G C 0.010 174.866 174.900 -0.073 0.000 0.994 203 G CA 1.057 46.137 45.100 -0.032 0.000 0.698 203 G HN 0.619 nan 8.290 nan 0.000 0.521 210 Q N 2.657 122.435 119.800 -0.037 0.000 2.322 210 Q HA 0.522 4.896 4.340 0.055 0.000 0.250 210 Q C 0.487 176.492 176.000 0.009 0.000 0.853 210 Q CA 0.752 56.545 55.803 -0.015 0.000 0.951 210 Q CB 2.144 30.855 28.738 -0.044 0.000 1.114 210 Q HN 0.771 nan 8.270 nan 0.000 0.523 211 G N 0.321 109.122 108.800 0.002 0.000 2.642 211 G HA2 0.722 4.715 3.960 0.055 0.000 0.293 211 G HA3 0.722 4.715 3.960 0.055 0.000 0.293 211 G C -1.303 173.686 174.900 0.147 0.000 1.341 211 G CA -0.470 44.669 45.100 0.066 0.000 0.916 211 G HN 0.009 nan 8.290 nan 0.000 0.474 212 I N 0.794 121.518 120.570 0.257 0.000 2.534 212 I HA 0.217 4.420 4.170 0.055 0.000 0.288 212 I C -0.094 176.188 176.117 0.276 0.000 1.077 212 I CA -1.019 60.419 61.300 0.230 0.000 1.051 212 I CB 2.422 40.505 38.000 0.138 0.000 1.234 212 I HN 0.162 nan 8.210 nan 0.000 0.425 213 V N 5.009 125.066 119.914 0.238 0.000 2.557 213 V HA -0.027 4.126 4.120 0.055 0.000 0.301 213 V C 0.811 176.907 176.094 0.003 0.000 1.026 213 V CA 0.885 63.165 62.300 -0.033 0.000 1.137 213 V CB 0.860 32.717 31.823 0.057 0.000 0.917 213 V HN 0.977 nan 8.190 nan 0.000 0.484 214 S N 4.636 120.246 115.700 -0.151 0.000 3.526 214 S HA 0.368 4.871 4.470 0.055 0.000 0.222 214 S C -0.100 174.551 174.600 0.084 0.000 1.001 214 S CA 0.109 58.380 58.200 0.118 0.000 0.831 214 S CB 0.558 63.869 63.200 0.186 0.000 0.941 214 S HN 0.891 nan 8.310 nan 0.000 0.585 215 W N 0.054 121.208 121.300 -0.243 0.000 2.874 215 W HA 0.638 5.329 4.660 0.051 0.000 0.403 215 W C -0.448 175.955 176.519 -0.193 0.000 1.144 215 W CA -0.375 56.845 57.345 -0.207 0.000 1.175 215 W CB 0.258 29.594 29.460 -0.206 0.000 1.483 215 W HN 0.668 nan 8.180 nan 0.000 0.591 216 G N -0.423 108.420 108.800 0.070 0.000 2.328 216 G HA2 0.394 4.387 3.960 0.055 0.000 0.295 216 G HA3 0.394 4.387 3.960 0.055 0.000 0.295 216 G C -2.775 172.349 174.900 0.373 0.000 1.413 216 G CA -0.841 44.232 45.100 -0.045 0.000 0.817 216 G HN 0.908 nan 8.290 nan 0.000 0.546 220 c N 0.874 119.521 118.600 0.078 0.000 3.074 220 c HA 0.773 5.376 4.570 0.055 0.000 0.224 220 c C -0.377 173.763 174.090 0.084 0.000 1.988 220 c CA -0.447 55.927 56.329 0.075 0.000 1.470 220 c CB -0.837 41.699 42.510 0.045 0.000 2.762 220 c HN 0.573 nan 8.230 nan 0.000 0.502 221 Q N 0.789 120.661 119.800 0.119 0.000 2.889 221 Q HA 0.122 4.495 4.340 0.055 0.000 0.262 221 Q C -1.413 174.640 176.000 0.088 0.000 0.966 221 Q CA -0.379 55.495 55.803 0.118 0.000 0.858 221 Q CB 0.921 29.776 28.738 0.194 0.000 1.845 221 Q HN 0.701 nan 8.270 nan 0.000 0.464 222 K N 0.465 120.899 120.400 0.058 0.000 2.401 222 K HA 0.292 4.645 4.320 0.055 0.000 0.278 222 K C -0.032 176.554 176.600 -0.025 0.000 1.018 222 K CA 0.215 56.517 56.287 0.024 0.000 0.981 222 K CB 0.233 32.741 32.500 0.014 0.000 0.933 222 K HN 0.693 nan 8.250 nan 0.000 0.477 223 N N 0.965 119.643 118.700 -0.037 0.000 2.714 223 N HA -0.158 4.616 4.740 0.055 0.000 0.250 223 N C -1.107 174.271 175.510 -0.220 0.000 1.117 223 N CA 0.594 53.579 53.050 -0.109 0.000 0.719 223 N CB -0.256 38.152 38.487 -0.132 0.000 1.081 223 N HN 0.552 nan 8.380 nan 0.000 0.557 224 K N -0.533 119.793 120.400 -0.123 0.000 3.207 224 K HA 0.240 4.593 4.320 0.055 0.000 0.166 224 K C -2.561 174.115 176.600 0.127 0.000 1.079 224 K CA -1.044 55.161 56.287 -0.137 0.000 0.818 224 K CB 1.155 33.666 32.500 0.019 0.000 0.967 224 K HN 0.161 nan 8.250 nan 0.000 0.594 225 P HA -0.001 nan 4.420 nan 0.000 0.271 225 P C 0.501 177.907 177.300 0.177 0.000 1.233 225 P CA -0.002 63.197 63.100 0.164 0.000 0.789 225 P CB 0.752 32.519 31.700 0.111 0.000 0.951 226 G N 0.171 109.059 108.800 0.147 0.000 2.441 226 G HA2 0.344 4.337 3.960 0.055 0.000 0.243 226 G HA3 0.344 4.337 3.960 0.055 0.000 0.243 226 G C -0.445 174.384 174.900 -0.118 0.000 1.281 226 G CA -0.357 44.741 45.100 -0.004 0.000 0.854 226 G HN 0.352 nan 8.290 nan 0.000 0.560 227 V N 2.622 122.135 119.914 -0.669 0.000 2.398 227 V HA 0.434 4.588 4.120 0.055 0.000 0.286 227 V C -0.861 174.855 176.094 -0.631 0.000 1.026 227 V CA -0.562 61.323 62.300 -0.693 0.000 0.868 227 V CB 0.803 31.715 31.823 -1.519 0.000 0.982 227 V HN 0.608 nan 8.190 nan 0.000 0.443 228 Y N 0.960 121.141 120.300 -0.199 0.000 2.485 228 Y HA 0.484 5.073 4.550 0.064 0.000 0.345 228 Y C 0.814 176.722 175.900 0.014 0.000 0.998 228 Y CA -1.017 57.044 58.100 -0.065 0.000 1.059 228 Y CB 1.657 40.092 38.460 -0.042 0.000 1.234 228 Y HN 0.522 nan 8.280 nan 0.000 0.461 229 T N 2.384 117.055 114.554 0.196 0.000 2.888 229 T HA 0.047 4.430 4.350 0.055 0.000 0.301 229 T C 0.053 174.874 174.700 0.202 0.000 1.001 229 T CA -0.357 61.852 62.100 0.182 0.000 1.147 229 T CB 0.105 69.042 68.868 0.116 0.000 0.931 229 T HN 0.383 nan 8.240 nan 0.000 0.541 230 K N 3.770 124.309 120.400 0.231 0.000 2.219 230 K HA 0.216 4.569 4.320 0.055 0.000 0.280 230 K C 1.012 177.776 176.600 0.273 0.000 1.104 230 K CA -0.358 56.044 56.287 0.192 0.000 0.925 230 K CB -0.022 32.552 32.500 0.122 0.000 1.261 230 K HN 0.382 nan 8.250 nan 0.000 0.445 231 V N 3.178 123.224 119.914 0.221 0.000 2.568 231 V HA -0.292 3.861 4.120 0.055 0.000 0.253 231 V C 1.994 178.209 176.094 0.202 0.000 1.072 231 V CA 1.672 64.124 62.300 0.254 0.000 1.084 231 V CB -0.974 30.936 31.823 0.145 0.000 0.676 231 V HN 0.981 nan 8.190 nan 0.000 0.469 232 c N -0.319 118.342 118.600 0.102 0.000 2.526 232 c HA 0.150 4.753 4.570 0.055 0.000 0.286 232 c C 1.701 175.784 174.090 -0.011 0.000 1.416 232 c CA 0.010 56.365 56.329 0.044 0.000 1.671 232 c CB -1.973 40.546 42.510 0.015 0.000 1.650 232 c HN 0.544 nan 8.230 nan 0.000 0.590 233 N N -0.709 117.949 118.700 -0.070 0.000 2.250 233 N HA 0.177 4.950 4.740 0.055 0.000 0.190 233 N C 0.360 175.606 175.510 -0.439 0.000 1.116 233 N CA 0.466 53.319 53.050 -0.328 0.000 0.881 233 N CB -0.050 38.077 38.487 -0.599 0.000 1.006 233 N HN 0.709 nan 8.380 nan 0.000 0.491 234 Y N -0.687 119.677 120.300 0.107 0.000 2.612 234 Y HA 0.304 4.889 4.550 0.059 0.000 0.250 234 Y C 1.693 177.725 175.900 0.219 0.000 1.175 234 Y CA -0.267 57.956 58.100 0.206 0.000 1.205 234 Y CB 0.260 38.874 38.460 0.257 0.000 1.201 234 Y HN -0.222 nan 8.280 nan 0.000 0.532 235 V N 0.474 120.521 119.914 0.221 0.000 2.392 235 V HA -0.328 3.825 4.120 0.055 0.000 0.249 235 V C 2.150 178.307 176.094 0.106 0.000 1.059 235 V CA 2.090 64.471 62.300 0.136 0.000 1.051 235 V CB -0.286 31.578 31.823 0.067 0.000 0.658 235 V HN 0.552 nan 8.190 nan 0.000 0.455 236 N N -1.331 117.442 118.700 0.121 0.000 2.171 236 N HA -0.192 4.581 4.740 0.055 0.000 0.184 236 N C 1.593 177.174 175.510 0.119 0.000 1.021 236 N CA 1.654 54.756 53.050 0.087 0.000 0.854 236 N CB -0.224 38.312 38.487 0.081 0.000 0.994 236 N HN 0.717 nan 8.380 nan 0.000 0.426 237 W N 2.320 123.664 121.300 0.074 0.000 2.355 237 W HA -0.022 4.671 4.660 0.055 0.000 0.309 237 W C 1.985 178.508 176.519 0.006 0.000 1.206 237 W CA 1.060 58.452 57.345 0.078 0.000 1.284 237 W CB -0.553 29.045 29.460 0.229 0.000 1.145 237 W HN -0.064 nan 8.180 nan 0.000 0.502 238 I N 0.518 121.054 120.570 -0.058 0.000 2.099 238 I HA -0.403 3.800 4.170 0.055 0.000 0.239 238 I C 2.624 178.468 176.117 -0.454 0.000 1.066 238 I CA 1.985 63.059 61.300 -0.377 0.000 1.324 238 I CB -0.960 37.002 38.000 -0.063 0.000 1.037 238 I HN 0.095 nan 8.210 nan 0.000 0.401 239 Q N 0.223 119.872 119.800 -0.252 0.000 2.096 239 Q HA -0.278 4.096 4.340 0.055 0.000 0.204 239 Q C 2.284 178.113 176.000 -0.285 0.000 0.982 239 Q CA 1.653 57.309 55.803 -0.245 0.000 0.850 239 Q CB -0.147 28.515 28.738 -0.127 0.000 0.901 239 Q HN 0.587 nan 8.270 nan 0.000 0.422 240 Q N -0.577 119.071 119.800 -0.255 0.000 2.079 240 Q HA -0.106 4.267 4.340 0.055 0.000 0.200 240 Q C 2.105 177.902 176.000 -0.339 0.000 0.974 240 Q CA 1.552 57.218 55.803 -0.229 0.000 0.840 240 Q CB 0.005 28.661 28.738 -0.135 0.000 0.898 240 Q HN 0.308 nan 8.270 nan 0.000 0.430 241 T N 1.352 115.570 114.554 -0.561 0.000 2.746 241 T HA -0.113 4.270 4.350 0.055 0.000 0.267 241 T C 1.855 176.165 174.700 -0.650 0.000 1.039 241 T CA 0.972 62.684 62.100 -0.647 0.000 1.142 241 T CB -0.159 68.062 68.868 -1.080 0.000 0.866 241 T HN 0.201 nan 8.240 nan 0.000 0.444 242 I N 1.192 121.251 120.570 -0.852 0.000 2.179 242 I HA -0.167 4.036 4.170 0.055 0.000 0.242 242 I C 2.906 178.764 176.117 -0.431 0.000 1.088 242 I CA 1.147 61.813 61.300 -1.057 0.000 1.357 242 I CB -0.475 36.870 38.000 -1.092 0.000 1.051 242 I HN 0.189 nan 8.210 nan 0.000 0.409 243 A N 0.551 123.189 122.820 -0.304 0.000 1.972 243 A HA -0.045 4.308 4.320 0.055 0.000 0.219 243 A C 2.284 179.816 177.584 -0.088 0.000 1.169 243 A CA 1.695 53.644 52.037 -0.146 0.000 0.635 243 A CB -0.542 18.382 19.000 -0.126 0.000 0.810 243 A HN 0.445 nan 8.150 nan 0.000 0.446 244 A N -1.120 121.632 122.820 -0.114 0.000 2.275 244 A HA 0.265 4.618 4.320 0.055 0.000 0.212 244 A C 0.688 178.271 177.584 -0.002 0.000 1.201 244 A CA -0.169 51.835 52.037 -0.055 0.000 0.843 244 A CB -0.089 18.870 19.000 -0.068 0.000 0.873 244 A HN 0.506 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.724 118.700 0.041 0.000 1.763 245 N HA 0.000 4.773 4.740 0.055 0.000 0.220 245 N CA 0.000 53.150 53.050 0.167 0.000 0.885 245 N CB 0.000 38.647 38.487 0.267 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667