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 2any_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTESSWG EWPWQVSLQV KLQRHLcGGS LIGHQWVLTA AHcFPLQXXR DATA SEQUENCE IYSGILELSD ITKDTPFSQI KEIIIHQNYK VSEGNHDIAL IKLQAPLEYT DATA SEQUENCE EFQKPISLPS KGDTSTIYTN cWVTGWGFSK EKGXEIQNIL QKVNIPLVTN DATA SEQUENCE EEcQKRYDYK ITQRMVcAYK KXXDAcKGDS GGPLVcKHNG XXRLVGITSW DATA SEQUENCE GEXGcRREQP GVYTKVAEYM DWILEKTQSS 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 V N 5.666 125.616 119.914 0.060 0.000 2.465 17 V HA 0.260 nan 4.120 nan 0.000 0.279 17 V C 0.455 176.568 176.094 0.032 0.000 1.045 17 V CA -1.159 61.172 62.300 0.052 0.000 0.938 17 V CB 0.176 32.034 31.823 0.057 0.000 0.986 17 V HN 0.945 9.170 8.190 0.059 0.000 0.467 18 G N 6.124 114.935 108.800 0.018 0.000 2.160 18 G HA2 -0.349 nan 3.960 nan 0.000 0.251 18 G HA3 -0.349 nan 3.960 nan 0.000 0.251 18 G C -0.541 174.365 174.900 0.010 0.000 1.008 18 G CA 0.226 45.325 45.100 -0.001 0.000 0.724 18 G HN 0.609 8.912 8.290 0.023 0.000 0.514 19 G N -1.856 106.962 108.800 0.030 0.000 2.557 19 G HA2 0.491 nan 3.960 nan 0.000 0.302 19 G HA3 0.491 nan 3.960 nan 0.000 0.302 19 G C -1.573 173.363 174.900 0.059 0.000 1.311 19 G CA -1.086 44.048 45.100 0.055 0.000 1.030 19 G HN -0.489 7.797 8.290 0.028 0.022 0.509 20 T N -4.792 109.814 114.554 0.088 0.000 2.838 20 T HA 0.330 nan 4.350 nan 0.000 0.292 20 T C -1.873 172.859 174.700 0.053 0.000 1.113 20 T CA -1.760 60.381 62.100 0.069 0.000 1.008 20 T CB 2.860 71.781 68.868 0.088 0.000 1.259 20 T HN 0.193 8.510 8.240 0.129 0.000 0.520 21 E N 0.397 120.613 120.200 0.025 0.000 2.344 21 E HA 0.047 nan 4.350 nan 0.000 0.270 21 E C -0.736 175.861 176.600 -0.006 0.000 1.021 21 E CA 0.814 57.208 56.400 -0.009 0.000 0.887 21 E CB 0.550 30.238 29.700 -0.020 0.000 0.997 21 E HN 0.253 8.629 8.360 0.026 0.000 0.429 22 S N 4.323 120.008 115.700 -0.026 0.000 2.645 22 S HA 0.222 nan 4.470 nan 0.000 0.266 22 S C -0.794 173.721 174.600 -0.143 0.000 1.258 22 S CA 0.786 58.972 58.200 -0.024 0.000 0.990 22 S CB 0.986 64.247 63.200 0.102 0.000 0.967 22 S HN 0.397 8.669 8.310 -0.063 0.000 0.556 23 S N 1.222 116.801 115.700 -0.201 0.000 2.664 23 S HA 0.267 nan 4.470 nan 0.000 0.304 23 S C -0.635 173.866 174.600 -0.166 0.000 1.099 23 S CA -1.294 56.802 58.200 -0.173 0.000 1.003 23 S CB 2.145 65.282 63.200 -0.105 0.000 1.092 23 S HN -0.079 8.271 8.310 -0.272 -0.204 0.525 24 W N 0.691 121.986 121.300 -0.008 0.000 2.343 24 W HA -0.279 nan 4.660 nan 0.000 0.337 24 W C 1.235 177.781 176.519 0.045 0.000 1.320 24 W CA 2.023 59.425 57.345 0.095 0.000 1.290 24 W CB 0.005 29.590 29.460 0.209 0.000 1.206 24 W HN 0.179 8.397 8.180 0.063 0.000 0.565 25 G N 3.183 112.181 108.800 0.330 0.000 2.212 25 G HA2 -0.555 nan 3.960 nan 0.000 0.266 25 G HA3 -0.555 nan 3.960 nan 0.000 0.266 25 G C -0.079 174.640 174.900 -0.302 0.000 0.978 25 G CA 0.480 45.574 45.100 -0.010 0.000 0.632 25 G HN 0.520 9.086 8.290 0.461 0.000 0.537 26 E N 0.024 119.950 120.200 -0.457 0.000 2.072 26 E HA -0.167 nan 4.350 nan 0.000 0.191 26 E C 0.115 175.959 176.600 -1.259 0.000 0.985 26 E CA 1.584 57.415 56.400 -0.949 0.000 0.801 26 E CB 0.869 29.859 29.700 -1.185 0.000 0.750 26 E HN -0.350 7.743 8.360 -0.320 0.075 0.452 27 W N -3.281 117.668 121.300 -0.585 0.000 1.890 27 W HA 0.487 nan 4.660 nan 0.000 0.293 27 W C -1.585 174.315 176.519 -1.032 0.000 0.895 27 W CA -3.445 53.272 57.345 -1.047 0.000 1.968 27 W CB -0.278 28.802 29.460 -0.632 0.000 2.198 27 W HN -0.163 7.688 8.180 -0.548 0.000 0.401 28 P HA -0.156 nan 4.420 nan 0.000 0.230 28 P C -0.109 177.142 177.300 -0.082 0.000 1.158 28 P CA 1.852 64.780 63.100 -0.287 0.000 0.769 28 P CB -0.123 31.466 31.700 -0.185 0.000 0.807 29 W N -3.999 117.387 121.300 0.144 0.000 2.863 29 W HA 0.075 nan 4.660 nan 0.000 0.258 29 W C -0.762 175.856 176.519 0.165 0.000 1.298 29 W CA -1.865 55.556 57.345 0.126 0.000 1.451 29 W CB -1.355 28.158 29.460 0.089 0.000 1.107 29 W HN -0.383 7.104 8.180 -1.068 0.052 0.641 30 Q N 2.030 121.915 119.800 0.142 0.000 2.297 30 Q HA 0.098 nan 4.340 nan 0.000 0.267 30 Q C -1.256 174.944 176.000 0.334 0.000 1.006 30 Q CA 0.833 56.782 55.803 0.243 0.000 0.896 30 Q CB 0.084 28.859 28.738 0.060 0.000 1.186 30 Q HN -0.465 7.547 8.270 -0.175 0.153 0.392 31 V N 0.387 120.532 119.914 0.384 0.000 3.046 31 V HA 0.865 nan 4.120 nan 0.000 0.316 31 V C -1.814 174.567 176.094 0.477 0.000 1.104 31 V CA -3.457 59.085 62.300 0.403 0.000 1.006 31 V CB 3.447 35.448 31.823 0.297 0.000 1.058 31 V HN 0.238 8.641 8.190 0.356 0.000 0.440 32 S N -0.052 115.856 115.700 0.347 0.000 2.478 32 S HA 0.648 nan 4.470 nan 0.000 0.312 32 S C -1.030 173.679 174.600 0.181 0.000 1.094 32 S CA -2.178 56.165 58.200 0.238 0.000 1.081 32 S CB 1.239 64.316 63.200 -0.206 0.000 1.007 32 S HN 0.222 8.719 8.310 0.313 0.000 0.475 33 L N 7.050 128.314 121.223 0.068 0.000 2.262 33 L HA 0.481 nan 4.340 nan 0.000 0.288 33 L C -1.524 175.285 176.870 -0.103 0.000 1.035 33 L CA -0.582 54.258 54.840 -0.000 0.000 0.820 33 L CB -0.237 41.790 42.059 -0.053 0.000 1.204 33 L HN 0.873 9.123 8.230 0.034 0.000 0.424 34 Q N 2.804 122.597 119.800 -0.013 0.000 2.387 34 Q HA 0.824 nan 4.340 nan 0.000 0.273 34 Q C -1.411 174.566 176.000 -0.038 0.000 1.089 34 Q CA -1.825 53.954 55.803 -0.041 0.000 0.824 34 Q CB 4.050 32.798 28.738 0.017 0.000 1.367 34 Q HN 0.655 8.956 8.270 0.052 0.000 0.443 35 V N -4.780 115.102 119.914 -0.053 0.000 2.604 35 V HA 0.613 nan 4.120 nan 0.000 0.305 35 V C -2.062 174.005 176.094 -0.044 0.000 1.043 35 V CA -3.204 59.072 62.300 -0.040 0.000 0.888 35 V CB 1.957 33.760 31.823 -0.032 0.000 0.995 35 V HN 0.715 8.867 8.190 -0.063 0.000 0.429 36 K N 5.262 125.634 120.400 -0.046 0.000 2.266 36 K HA 0.328 nan 4.320 nan 0.000 0.274 36 K C -0.814 175.769 176.600 -0.029 0.000 1.090 36 K CA -0.694 55.564 56.287 -0.049 0.000 0.925 36 K CB -0.121 32.335 32.500 -0.073 0.000 1.225 36 K HN -0.079 8.146 8.250 -0.042 0.000 0.458 37 L N 0.704 121.912 121.223 -0.024 0.000 2.547 37 L HA 0.138 nan 4.340 nan 0.000 0.218 37 L C -0.632 176.231 176.870 -0.012 0.000 1.048 37 L CA 0.991 55.823 54.840 -0.013 0.000 0.859 37 L CB 1.234 43.287 42.059 -0.010 0.000 1.128 37 L HN -0.302 7.911 8.230 -0.028 0.000 0.483 38 Q N -2.090 117.684 119.800 -0.043 0.000 2.340 38 Q HA 0.306 nan 4.340 nan 0.000 0.268 38 Q C -1.580 174.386 176.000 -0.057 0.000 1.031 38 Q CA -0.705 55.064 55.803 -0.056 0.000 0.804 38 Q CB 2.158 30.850 28.738 -0.077 0.000 1.286 38 Q HN -0.609 7.634 8.270 -0.045 0.000 0.448 39 R N 6.352 126.823 120.500 -0.049 0.000 2.575 39 R HA 0.393 nan 4.340 nan 0.000 0.293 39 R C -1.770 174.505 176.300 -0.042 0.000 0.983 39 R CA -0.568 55.513 56.100 -0.031 0.000 0.887 39 R CB 3.045 33.336 30.300 -0.015 0.000 1.184 39 R HN 0.556 8.796 8.270 -0.049 0.000 0.445 40 H N 6.325 125.331 119.070 -0.107 0.000 2.929 40 H HA -0.044 nan 4.556 nan 0.000 0.317 40 H C -0.932 174.364 175.328 -0.054 0.000 1.031 40 H CA 1.341 57.321 56.048 -0.112 0.000 1.466 40 H CB -0.017 29.642 29.762 -0.171 0.000 1.482 40 H HN 0.607 8.918 8.280 0.051 0.000 0.561 41 L N 5.799 126.659 121.223 -0.605 0.000 2.547 41 L HA 0.220 nan 4.340 nan 0.000 0.218 41 L C -0.851 175.710 176.870 -0.516 0.000 1.048 41 L CA 0.697 55.283 54.840 -0.423 0.000 0.859 41 L CB 1.782 43.681 42.059 -0.268 0.000 1.128 41 L HN 0.232 8.129 8.230 -0.555 0.000 0.483 42 c N -4.103 114.110 118.600 -0.645 0.000 3.173 42 c HA 0.432 nan 4.570 nan 0.000 0.310 42 c C -1.349 172.708 174.090 -0.054 0.000 1.306 42 c CA -0.890 55.267 56.329 -0.287 0.000 1.426 42 c CB 4.452 46.785 42.510 -0.295 0.000 1.800 42 c HN -0.619 7.150 8.230 -0.768 0.000 0.470 43 G N -0.445 108.443 108.800 0.147 0.000 2.531 43 G HA2 0.725 nan 3.960 nan 0.000 0.313 43 G HA3 0.725 nan 3.960 nan 0.000 0.313 43 G C -2.302 172.695 174.900 0.163 0.000 1.238 43 G CA -1.385 43.883 45.100 0.280 0.000 0.994 43 G HN 0.817 9.044 8.290 0.074 0.107 0.493 44 G N -3.759 105.172 108.800 0.219 0.000 2.608 44 G HA2 0.617 nan 3.960 nan 0.000 0.291 44 G HA3 0.617 nan 3.960 nan 0.000 0.291 44 G C -2.855 172.189 174.900 0.240 0.000 1.425 44 G CA -0.006 45.210 45.100 0.193 0.000 0.787 44 G HN -0.498 7.964 8.290 0.288 0.000 0.484 45 S N -0.400 115.436 115.700 0.225 0.000 2.605 45 S HA 0.624 nan 4.470 nan 0.000 0.308 45 S C -1.497 173.249 174.600 0.242 0.000 1.113 45 S CA -0.707 57.649 58.200 0.260 0.000 1.049 45 S CB 2.689 65.995 63.200 0.175 0.000 1.001 45 S HN 0.379 8.806 8.310 0.196 0.000 0.480 46 L N 6.992 128.384 121.223 0.283 0.000 2.477 46 L HA 0.118 nan 4.340 nan 0.000 0.272 46 L C -0.968 176.017 176.870 0.192 0.000 1.157 46 L CA 0.580 55.569 54.840 0.247 0.000 0.889 46 L CB 0.574 42.785 42.059 0.253 0.000 1.158 46 L HN 0.574 8.905 8.230 0.344 0.106 0.473 47 I N 0.587 121.269 120.570 0.187 0.000 4.139 47 I HA 0.491 nan 4.170 nan 0.000 0.335 47 I C -0.327 175.873 176.117 0.138 0.000 1.327 47 I CA -0.751 60.619 61.300 0.118 0.000 1.112 47 I CB 1.124 39.182 38.000 0.097 0.000 1.058 47 I HN 0.358 8.713 8.210 0.242 0.000 0.396 48 G N -1.516 107.430 108.800 0.243 0.000 2.559 48 G HA2 0.204 nan 3.960 nan 0.000 0.291 48 G HA3 0.204 nan 3.960 nan 0.000 0.291 48 G C 0.181 175.309 174.900 0.379 0.000 1.424 48 G CA 0.071 45.361 45.100 0.317 0.000 0.786 48 G HN -0.869 7.588 8.290 0.277 0.000 0.485 49 H N 1.032 120.361 119.070 0.432 0.000 2.394 49 H HA -0.410 nan 4.556 nan 0.000 0.297 49 H C 1.367 176.773 175.328 0.130 0.000 1.113 49 H CA 4.100 60.282 56.048 0.222 0.000 1.277 49 H CB 0.482 30.236 29.762 -0.012 0.000 1.370 49 H HN 0.005 8.462 8.280 0.295 0.000 0.506 50 Q N -2.618 117.302 119.800 0.200 0.000 2.159 50 Q HA 0.175 nan 4.340 nan 0.000 0.217 50 Q C -1.732 174.071 176.000 -0.328 0.000 0.818 50 Q CA -1.150 54.581 55.803 -0.120 0.000 1.008 50 Q CB 0.672 29.244 28.738 -0.276 0.000 1.148 50 Q HN 0.193 8.642 8.270 0.333 0.022 0.491 51 W N -2.141 119.229 121.300 0.116 0.000 2.957 51 W HA 0.378 nan 4.660 nan 0.000 0.336 51 W C -1.899 174.687 176.519 0.111 0.000 1.087 51 W CA -0.817 56.584 57.345 0.092 0.000 1.235 51 W CB 3.419 32.921 29.460 0.071 0.000 1.399 51 W HN -0.383 7.885 8.180 0.310 0.098 0.480 52 V N 3.322 123.455 119.914 0.365 0.000 2.604 52 V HA 0.760 nan 4.120 nan 0.000 0.305 52 V C -2.186 174.080 176.094 0.287 0.000 1.043 52 V CA -1.363 61.106 62.300 0.282 0.000 0.888 52 V CB 2.970 34.929 31.823 0.227 0.000 0.995 52 V HN 0.895 9.315 8.190 0.382 0.000 0.429 53 L N 8.202 129.566 121.223 0.234 0.000 2.307 53 L HA 0.881 nan 4.340 nan 0.000 0.284 53 L C -2.177 174.799 176.870 0.175 0.000 1.023 53 L CA -1.131 53.834 54.840 0.209 0.000 0.810 53 L CB 2.882 45.040 42.059 0.165 0.000 1.231 53 L HN 0.637 8.996 8.230 0.215 0.000 0.423 54 T N 6.543 121.196 114.554 0.164 0.000 2.647 54 T HA 0.571 nan 4.350 nan 0.000 0.295 54 T C -2.446 172.275 174.700 0.035 0.000 1.126 54 T CA -1.648 60.511 62.100 0.099 0.000 1.040 54 T CB 3.498 72.439 68.868 0.122 0.000 1.472 54 T HN 0.857 9.213 8.240 0.193 0.000 0.500 55 A N -0.578 122.197 122.820 -0.075 0.000 2.309 55 A HA 0.471 nan 4.320 nan 0.000 0.298 55 A C 0.464 177.928 177.584 -0.199 0.000 1.165 55 A CA -1.340 50.600 52.037 -0.161 0.000 0.821 55 A CB 0.918 19.757 19.000 -0.269 0.000 1.102 55 A HN 0.432 8.513 8.150 -0.115 0.000 0.500 56 A N 5.147 127.826 122.820 -0.234 0.000 1.978 56 A HA -0.246 nan 4.320 nan 0.000 0.220 56 A C 1.673 179.025 177.584 -0.387 0.000 1.170 56 A CA 3.115 54.942 52.037 -0.351 0.000 0.636 56 A CB -0.645 17.800 19.000 -0.926 0.000 0.810 56 A HN 0.702 8.719 8.150 -0.235 -0.008 0.448 57 H N -4.477 114.376 119.070 -0.360 0.000 2.546 57 H HA -0.075 nan 4.556 nan 0.000 0.277 57 H C 1.971 177.206 175.328 -0.155 0.000 1.004 57 H CA 2.181 58.156 56.048 -0.122 0.000 1.231 57 H CB -0.818 28.962 29.762 0.030 0.000 1.382 57 H HN -0.056 8.333 8.280 -0.239 -0.253 0.580 58 c N -0.229 118.034 118.600 -0.561 0.000 2.422 58 c HA -0.245 nan 4.570 nan 0.000 0.286 58 c C -0.073 173.597 174.090 -0.700 0.000 1.412 58 c CA 2.937 58.853 56.329 -0.688 0.000 1.786 58 c CB -1.719 40.234 42.510 -0.929 0.000 1.835 58 c HN -0.431 7.283 8.230 -0.604 0.154 0.533 59 F N 0.739 120.651 119.950 -0.063 0.000 2.518 59 F HA 0.188 nan 4.527 nan 0.000 0.338 59 F C -0.355 175.465 175.800 0.034 0.000 1.065 59 F CA -1.306 56.684 58.000 -0.017 0.000 1.012 59 F CB 0.724 39.708 39.000 -0.026 0.000 1.297 59 F HN -0.537 7.613 8.300 -0.161 0.053 0.489 60 P HA 0.218 nan 4.420 nan 0.000 0.310 60 P C -0.337 176.988 177.300 0.042 0.000 1.351 60 P CA -0.257 62.879 63.100 0.060 0.000 1.116 60 P CB 0.710 32.433 31.700 0.038 0.000 1.589 61 L N 2.305 123.558 121.223 0.050 0.000 2.584 61 L HA -0.062 nan 4.340 nan 0.000 0.272 61 L C -1.038 175.858 176.870 0.043 0.000 1.195 61 L CA 0.086 54.949 54.840 0.038 0.000 0.920 61 L CB 0.486 42.568 42.059 0.038 0.000 1.173 61 L HN -0.313 7.951 8.230 0.057 0.000 0.489 66 I N 3.010 123.558 120.570 -0.036 0.000 2.362 66 I HA 0.463 nan 4.170 nan 0.000 0.289 66 I C -1.609 174.475 176.117 -0.056 0.000 0.994 66 I CA -0.638 60.689 61.300 0.046 0.000 1.158 66 I CB 1.813 39.867 38.000 0.090 0.000 1.315 66 I HN 0.498 8.712 8.210 0.007 0.000 0.451 67 Y N 7.884 128.258 120.300 0.123 0.000 2.341 67 Y HA 0.281 nan 4.550 nan 0.000 0.337 67 Y C -1.454 174.546 175.900 0.168 0.000 1.014 67 Y CA -0.770 57.412 58.100 0.136 0.000 1.111 67 Y CB 1.878 40.371 38.460 0.054 0.000 1.194 67 Y HN 0.737 9.231 8.280 0.356 0.000 0.462 68 S N 2.428 118.312 115.700 0.308 0.000 2.634 68 S HA 0.363 nan 4.470 nan 0.000 0.296 68 S C -0.204 174.581 174.600 0.309 0.000 1.104 68 S CA -1.650 56.727 58.200 0.295 0.000 0.920 68 S CB 3.093 66.439 63.200 0.243 0.000 1.111 68 S HN 0.170 8.645 8.310 0.274 0.000 0.493 69 G N 1.046 110.039 108.800 0.322 0.000 2.273 69 G HA2 -0.241 nan 3.960 nan 0.000 0.280 69 G HA3 -0.241 nan 3.960 nan 0.000 0.280 69 G C -0.451 174.716 174.900 0.445 0.000 1.047 69 G CA 1.010 46.337 45.100 0.378 0.000 0.869 69 G HN 0.360 8.832 8.290 0.303 0.000 0.502 70 I N -7.486 113.308 120.570 0.374 0.000 2.785 70 I HA 0.307 nan 4.170 nan 0.000 0.302 70 I C -1.579 174.607 176.117 0.115 0.000 1.069 70 I CA -1.523 59.948 61.300 0.284 0.000 1.045 70 I CB 2.712 40.842 38.000 0.216 0.000 1.236 70 I HN -0.631 7.796 8.210 0.361 0.000 0.429 71 L N 2.207 123.302 121.223 -0.214 0.000 2.526 71 L HA 0.297 nan 4.340 nan 0.000 0.210 71 L C -1.149 175.767 176.870 0.077 0.000 1.048 71 L CA 0.683 55.344 54.840 -0.298 0.000 0.852 71 L CB 1.951 43.340 42.059 -1.118 0.000 1.128 71 L HN 0.241 8.329 8.230 -0.237 0.000 0.482 72 E N -1.861 118.352 120.200 0.022 0.000 2.191 72 E HA 0.345 nan 4.350 nan 0.000 0.263 72 E C 1.227 177.805 176.600 -0.037 0.000 0.881 72 E CA -1.448 54.987 56.400 0.058 0.000 0.757 72 E CB 1.297 31.002 29.700 0.008 0.000 1.147 72 E HN -0.493 7.844 8.360 -0.038 0.000 0.414 73 L N 6.332 127.477 121.223 -0.130 0.000 2.131 73 L HA -0.348 nan 4.340 nan 0.000 0.210 73 L C 1.708 178.471 176.870 -0.178 0.000 1.092 73 L CA 3.033 57.702 54.840 -0.285 0.000 0.759 73 L CB -0.337 41.507 42.059 -0.359 0.000 0.903 73 L HN 0.829 9.034 8.230 -0.042 0.000 0.435 74 S N -1.531 114.114 115.700 -0.092 0.000 2.481 74 S HA -0.217 nan 4.470 nan 0.000 0.231 74 S C 1.042 175.616 174.600 -0.044 0.000 0.996 74 S CA 2.642 60.805 58.200 -0.062 0.000 0.942 74 S CB -0.318 62.864 63.200 -0.029 0.000 0.768 74 S HN -0.003 8.531 8.310 -0.062 -0.262 0.520 75 D N 1.201 121.585 120.400 -0.027 0.000 2.264 75 D HA -0.084 nan 4.640 nan 0.000 0.208 75 D C -0.317 175.977 176.300 -0.009 0.000 0.966 75 D CA 1.369 55.375 54.000 0.011 0.000 0.864 75 D CB 0.215 41.058 40.800 0.072 0.000 0.933 75 D HN -0.533 7.681 8.370 -0.031 0.136 0.499 76 I N 0.184 120.704 120.570 -0.082 0.000 2.618 76 I HA -0.257 nan 4.170 nan 0.000 0.284 76 I C 0.219 176.304 176.117 -0.053 0.000 1.146 76 I CA 1.095 62.326 61.300 -0.115 0.000 1.425 76 I CB -0.053 37.731 38.000 -0.360 0.000 1.383 76 I HN -0.660 7.431 8.210 -0.125 0.043 0.562 77 T N 5.004 119.570 114.554 0.020 0.000 2.716 77 T HA 0.424 nan 4.350 nan 0.000 0.286 77 T C 0.546 175.300 174.700 0.091 0.000 1.052 77 T CA -1.636 60.486 62.100 0.035 0.000 1.024 77 T CB 2.256 71.145 68.868 0.035 0.000 1.349 77 T HN 0.229 8.508 8.240 0.065 0.000 0.525 78 K N -0.442 120.009 120.400 0.085 0.000 2.152 78 K HA -0.276 nan 4.320 nan 0.000 0.206 78 K C 0.587 177.277 176.600 0.150 0.000 1.048 78 K CA 2.818 59.177 56.287 0.120 0.000 0.933 78 K CB -0.098 32.452 32.500 0.082 0.000 0.721 78 K HN 0.400 8.686 8.250 0.059 0.000 0.447 79 D N -2.724 117.743 120.400 0.112 0.000 2.347 79 D HA 0.031 nan 4.640 nan 0.000 0.213 79 D C 0.123 176.496 176.300 0.121 0.000 0.985 79 D CA 0.613 54.670 54.000 0.096 0.000 0.879 79 D CB 0.515 41.350 40.800 0.058 0.000 0.919 79 D HN -0.285 8.110 8.370 0.090 0.029 0.526 80 T N 4.177 118.841 114.554 0.183 0.000 2.853 80 T HA 0.039 nan 4.350 nan 0.000 0.298 80 T C -1.608 173.270 174.700 0.296 0.000 0.978 80 T CA -0.602 61.644 62.100 0.242 0.000 1.152 80 T CB 0.094 69.149 68.868 0.312 0.000 0.914 80 T HN -0.476 7.716 8.240 0.193 0.164 0.539 81 P HA 0.092 nan 4.420 nan 0.000 0.271 81 P C -1.863 175.445 177.300 0.014 0.000 1.218 81 P CA -0.346 62.764 63.100 0.016 0.000 0.780 81 P CB 0.644 32.334 31.700 -0.017 0.000 0.901 82 F N -4.659 115.153 119.950 -0.229 0.000 2.662 82 F HA 0.547 nan 4.527 nan 0.000 0.312 82 F C -1.770 173.877 175.800 -0.255 0.000 1.113 82 F CA -2.013 55.695 58.000 -0.487 0.000 0.951 82 F CB 1.951 40.362 39.000 -0.982 0.000 1.344 82 F HN -0.108 7.764 8.300 -0.714 0.000 0.462 83 S N -0.163 115.524 115.700 -0.021 0.000 2.651 83 S HA 0.331 nan 4.470 nan 0.000 0.291 83 S C -1.711 172.967 174.600 0.130 0.000 1.141 83 S CA -0.484 57.713 58.200 -0.006 0.000 1.027 83 S CB 1.570 64.776 63.200 0.010 0.000 1.043 83 S HN 0.574 8.870 8.310 -0.024 0.000 0.530 84 Q N 0.169 120.008 119.800 0.064 0.000 2.351 84 Q HA 0.410 nan 4.340 nan 0.000 0.273 84 Q C -1.153 174.861 176.000 0.023 0.000 1.077 84 Q CA -1.828 54.027 55.803 0.086 0.000 0.843 84 Q CB 3.431 32.216 28.738 0.079 0.000 1.367 84 Q HN 0.271 8.538 8.270 -0.004 0.000 0.449 85 I N 1.322 121.906 120.570 0.024 0.000 2.416 85 I HA -0.159 nan 4.170 nan 0.000 0.288 85 I C -1.246 174.846 176.117 -0.041 0.000 1.051 85 I CA 0.378 61.672 61.300 -0.011 0.000 1.375 85 I CB 0.141 38.145 38.000 0.006 0.000 1.407 85 I HN 0.529 8.766 8.210 0.045 0.000 0.516 86 K N 6.047 126.397 120.400 -0.084 0.000 2.244 86 K HA -0.085 nan 4.320 nan 0.000 0.200 86 K C -0.092 176.453 176.600 -0.091 0.000 1.052 86 K CA 0.370 56.601 56.287 -0.093 0.000 0.980 86 K CB 1.874 34.295 32.500 -0.133 0.000 0.838 86 K HN 0.777 8.962 8.250 -0.109 0.000 0.481 87 E N -2.171 117.963 120.200 -0.110 0.000 2.352 87 E HA 0.117 nan 4.350 nan 0.000 0.280 87 E C -2.285 174.262 176.600 -0.088 0.000 0.930 87 E CA -0.897 55.451 56.400 -0.087 0.000 0.765 87 E CB 3.346 33.004 29.700 -0.069 0.000 1.219 87 E HN -0.513 7.768 8.360 -0.131 0.000 0.434 88 I N 3.476 123.977 120.570 -0.114 0.000 2.433 88 I HA 0.542 nan 4.170 nan 0.000 0.292 88 I C -0.510 175.561 176.117 -0.077 0.000 1.001 88 I CA -1.074 60.113 61.300 -0.187 0.000 1.119 88 I CB 1.985 39.700 38.000 -0.476 0.000 1.289 88 I HN 0.425 8.575 8.210 -0.101 0.000 0.438 89 I N 7.954 128.541 120.570 0.028 0.000 2.437 89 I HA 0.294 nan 4.170 nan 0.000 0.279 89 I C -1.474 174.792 176.117 0.249 0.000 1.028 89 I CA -1.044 60.333 61.300 0.127 0.000 1.142 89 I CB 1.864 39.941 38.000 0.128 0.000 1.266 89 I HN 0.862 9.103 8.210 0.053 0.000 0.461 90 I N 6.509 127.189 120.570 0.184 0.000 2.396 90 I HA 0.105 nan 4.170 nan 0.000 0.292 90 I C -0.425 175.861 176.117 0.281 0.000 0.999 90 I CA -1.244 60.166 61.300 0.184 0.000 1.310 90 I CB 1.050 39.103 38.000 0.087 0.000 1.404 90 I HN 0.269 8.552 8.210 0.122 0.000 0.496 91 H N 8.355 127.460 119.070 0.058 0.000 3.094 91 H HA -0.154 nan 4.556 nan 0.000 0.320 91 H C 1.404 176.766 175.328 0.058 0.000 1.000 91 H CA 1.406 57.384 56.048 -0.116 0.000 1.413 91 H CB 2.113 31.565 29.762 -0.516 0.000 1.405 91 H HN -0.148 8.186 8.280 0.090 0.000 0.586 92 Q N 6.632 126.293 119.800 -0.232 0.000 2.297 92 Q HA -0.256 nan 4.340 nan 0.000 0.208 92 Q C -0.035 175.985 176.000 0.034 0.000 0.981 92 Q CA 2.721 58.489 55.803 -0.059 0.000 0.876 92 Q CB -0.614 28.066 28.738 -0.098 0.000 0.921 92 Q HN 0.619 8.655 8.270 -0.391 0.000 0.446 93 N N -1.365 117.423 118.700 0.147 0.000 2.280 93 N HA -0.033 nan 4.740 nan 0.000 0.192 93 N C -1.431 174.222 175.510 0.239 0.000 1.109 93 N CA -0.060 53.057 53.050 0.112 0.000 0.855 93 N CB 1.023 39.373 38.487 -0.228 0.000 0.974 93 N HN -0.583 7.955 8.380 0.351 0.053 0.482 94 Y N 1.846 122.258 120.300 0.186 0.000 2.425 94 Y HA -0.194 nan 4.550 nan 0.000 0.331 94 Y C -1.179 174.780 175.900 0.098 0.000 1.157 94 Y CA 1.252 59.443 58.100 0.151 0.000 1.372 94 Y CB 0.517 39.047 38.460 0.118 0.000 1.253 94 Y HN -0.544 7.813 8.280 0.402 0.164 0.536 95 K N 6.894 126.842 120.400 -0.754 0.000 2.397 95 K HA 0.270 nan 4.320 nan 0.000 0.253 95 K C 0.130 176.168 176.600 -0.937 0.000 0.932 95 K CA -1.237 54.685 56.287 -0.609 0.000 0.795 95 K CB 2.683 35.011 32.500 -0.287 0.000 1.159 95 K HN 0.446 8.222 8.250 -0.790 0.000 0.424 96 V N 4.554 124.162 119.914 -0.511 0.000 2.380 96 V HA -0.401 nan 4.120 nan 0.000 0.251 96 V C 1.524 177.480 176.094 -0.229 0.000 1.063 96 V CA 2.927 65.084 62.300 -0.239 0.000 1.055 96 V CB -0.639 31.173 31.823 -0.017 0.000 0.657 96 V HN 0.661 8.679 8.190 -0.287 0.000 0.455 97 S N -5.175 110.394 115.700 -0.218 0.000 2.555 97 S HA -0.138 nan 4.470 nan 0.000 0.230 97 S C 0.232 174.701 174.600 -0.219 0.000 0.978 97 S CA 1.028 59.121 58.200 -0.178 0.000 0.934 97 S CB 0.208 63.329 63.200 -0.131 0.000 0.766 97 S HN -0.214 7.963 8.310 -0.208 0.007 0.533 98 E N 0.782 120.809 120.200 -0.287 0.000 2.336 98 E HA 0.233 nan 4.350 nan 0.000 0.267 98 E C -0.305 176.102 176.600 -0.322 0.000 0.906 98 E CA -1.119 55.114 56.400 -0.278 0.000 0.781 98 E CB 2.120 31.686 29.700 -0.223 0.000 1.261 98 E HN -0.533 7.447 8.360 -0.374 0.156 0.436 99 G N 0.017 108.592 108.800 -0.376 0.000 2.572 99 G HA2 -0.139 nan 3.960 nan 0.000 0.216 99 G HA3 -0.139 nan 3.960 nan 0.000 0.216 99 G C -0.762 174.041 174.900 -0.163 0.000 1.133 99 G CA 0.169 45.013 45.100 -0.427 0.000 0.791 99 G HN 0.335 8.398 8.290 -0.380 0.000 0.538 100 N N -0.626 117.969 118.700 -0.175 0.000 2.416 100 N HA -0.197 nan 4.740 nan 0.000 0.246 100 N C -0.252 175.192 175.510 -0.110 0.000 1.260 100 N CA 1.196 54.096 53.050 -0.251 0.000 0.897 100 N CB -0.164 38.003 38.487 -0.533 0.000 1.110 100 N HN -0.526 7.681 8.380 -0.213 0.045 0.439 101 H N -5.483 113.603 119.070 0.028 0.000 2.770 101 H HA -0.363 nan 4.556 nan 0.000 0.309 101 H C -0.978 174.290 175.328 -0.100 0.000 1.206 101 H CA 0.712 56.677 56.048 -0.137 0.000 1.147 101 H CB -2.234 27.439 29.762 -0.149 0.000 1.422 101 H HN 0.660 8.739 8.280 -0.334 0.000 0.420 102 D N 0.124 120.515 120.400 -0.015 0.000 2.517 102 D HA 0.167 nan 4.640 nan 0.000 0.220 102 D C -2.043 174.136 176.300 -0.202 0.000 1.158 102 D CA -0.397 53.595 54.000 -0.014 0.000 0.992 102 D CB -0.494 40.385 40.800 0.132 0.000 1.058 102 D HN 0.173 8.524 8.370 -0.032 0.000 0.516 103 I N 2.429 122.816 120.570 -0.305 0.000 2.775 103 I HA 0.584 nan 4.170 nan 0.000 0.295 103 I C -3.360 172.667 176.117 -0.151 0.000 1.287 103 I CA -1.025 60.095 61.300 -0.301 0.000 1.029 103 I CB 4.136 41.749 38.000 -0.644 0.000 1.282 103 I HN -0.371 7.625 8.210 -0.293 0.038 0.426 104 A N 5.977 128.849 122.820 0.087 0.000 2.520 104 A HA 0.915 nan 4.320 nan 0.000 0.298 104 A C -2.859 174.945 177.584 0.367 0.000 1.051 104 A CA -1.177 51.029 52.037 0.283 0.000 0.690 104 A CB 3.772 22.921 19.000 0.248 0.000 1.281 104 A HN 0.653 8.855 8.150 0.087 0.000 0.402 105 L N 1.280 122.748 121.223 0.407 0.000 2.322 105 L HA 0.807 nan 4.340 nan 0.000 0.279 105 L C -1.132 175.913 176.870 0.292 0.000 1.036 105 L CA -1.204 53.840 54.840 0.340 0.000 0.807 105 L CB 2.424 44.633 42.059 0.250 0.000 1.226 105 L HN 0.579 9.090 8.230 0.468 0.000 0.433 106 I N 1.571 122.321 120.570 0.300 0.000 2.389 106 I HA 0.377 nan 4.170 nan 0.000 0.288 106 I C -1.801 174.349 176.117 0.055 0.000 0.999 106 I CA -1.199 60.194 61.300 0.154 0.000 1.129 106 I CB 1.642 39.733 38.000 0.152 0.000 1.288 106 I HN 0.984 9.404 8.210 0.351 0.000 0.444 107 K N 7.404 127.675 120.400 -0.214 0.000 2.227 107 K HA 0.464 nan 4.320 nan 0.000 0.280 107 K C -1.277 175.107 176.600 -0.360 0.000 1.041 107 K CA -1.249 54.617 56.287 -0.700 0.000 0.905 107 K CB 1.713 33.668 32.500 -0.908 0.000 1.068 107 K HN 0.573 8.748 8.250 -0.125 0.000 0.470 108 L N 5.470 126.496 121.223 -0.327 0.000 2.439 108 L HA 0.057 nan 4.340 nan 0.000 0.261 108 L C 0.598 177.366 176.870 -0.169 0.000 1.153 108 L CA -0.060 54.680 54.840 -0.166 0.000 0.808 108 L CB 0.471 42.471 42.059 -0.099 0.000 1.126 108 L HN 0.461 8.314 8.230 -0.452 0.105 0.460 109 Q N 0.108 119.844 119.800 -0.107 0.000 2.119 109 Q HA -0.294 nan 4.340 nan 0.000 0.201 109 Q C -0.384 175.557 176.000 -0.099 0.000 0.972 109 Q CA 2.538 58.283 55.803 -0.097 0.000 0.847 109 Q CB 0.492 29.189 28.738 -0.068 0.000 0.903 109 Q HN 0.207 8.431 8.270 -0.077 0.000 0.433 110 A N -2.108 120.658 122.820 -0.090 0.000 2.343 110 A HA 0.451 nan 4.320 nan 0.000 0.316 110 A C -2.999 174.547 177.584 -0.064 0.000 1.104 110 A CA -2.704 49.285 52.037 -0.080 0.000 0.768 110 A CB 1.036 19.990 19.000 -0.078 0.000 1.213 110 A HN -0.355 7.745 8.150 -0.084 0.000 0.456 111 P HA -0.101 nan 4.420 nan 0.000 0.264 111 P C -1.459 175.852 177.300 0.019 0.000 1.193 111 P CA 0.099 63.191 63.100 -0.012 0.000 0.763 111 P CB 0.334 31.997 31.700 -0.063 0.000 0.810 112 L N 4.645 125.932 121.223 0.107 0.000 2.350 112 L HA 0.141 nan 4.340 nan 0.000 0.275 112 L C 0.122 177.111 176.870 0.198 0.000 1.099 112 L CA -0.584 54.339 54.840 0.139 0.000 0.808 112 L CB 0.971 43.144 42.059 0.191 0.000 1.149 112 L HN 0.636 8.851 8.230 0.145 0.102 0.442 113 E N 1.818 122.101 120.200 0.137 0.000 2.349 113 E HA -0.112 nan 4.350 nan 0.000 0.265 113 E C -1.341 175.418 176.600 0.265 0.000 1.064 113 E CA -0.776 55.696 56.400 0.118 0.000 0.886 113 E CB 0.943 30.680 29.700 0.063 0.000 1.036 113 E HN 0.162 8.586 8.360 0.107 0.000 0.413 114 Y N -0.948 119.461 120.300 0.181 0.000 2.336 114 Y HA 0.103 nan 4.550 nan 0.000 0.335 114 Y C 0.385 176.339 175.900 0.091 0.000 1.046 114 Y CA -1.464 56.702 58.100 0.109 0.000 1.198 114 Y CB 0.305 38.809 38.460 0.074 0.000 1.182 114 Y HN -0.155 8.197 8.280 0.119 0.000 0.502 115 T N 0.633 115.327 114.554 0.234 0.000 2.742 115 T HA 0.457 nan 4.350 nan 0.000 0.282 115 T C 0.404 175.116 174.700 0.020 0.000 1.025 115 T CA -2.210 59.970 62.100 0.133 0.000 1.020 115 T CB 2.366 71.341 68.868 0.180 0.000 1.317 115 T HN 0.405 8.673 8.240 0.233 0.112 0.538 116 E N -0.846 119.261 120.200 -0.155 0.000 2.268 116 E HA -0.236 nan 4.350 nan 0.000 0.195 116 E C -0.049 176.267 176.600 -0.473 0.000 0.995 116 E CA 2.130 58.300 56.400 -0.383 0.000 0.836 116 E CB -0.174 29.155 29.700 -0.619 0.000 0.763 116 E HN 0.543 8.822 8.360 -0.135 0.000 0.491 117 F N -2.767 117.215 119.950 0.053 0.000 2.714 117 F HA 0.057 nan 4.527 nan 0.000 0.294 117 F C -0.210 175.652 175.800 0.103 0.000 1.120 117 F CA 0.848 58.904 58.000 0.094 0.000 1.398 117 F CB 1.384 40.460 39.000 0.126 0.000 1.120 117 F HN -0.805 7.431 8.300 -0.021 0.051 0.589 118 Q N 0.112 120.048 119.800 0.226 0.000 2.444 118 Q HA 0.184 nan 4.340 nan 0.000 0.251 118 Q C -2.138 173.958 176.000 0.161 0.000 0.939 118 Q CA -0.495 55.435 55.803 0.213 0.000 0.740 118 Q CB 1.400 30.293 28.738 0.257 0.000 1.308 118 Q HN -0.555 7.705 8.270 0.176 0.115 0.461 119 K N 6.590 127.043 120.400 0.088 0.000 2.532 119 K HA 0.442 nan 4.320 nan 0.000 0.265 119 K C -2.916 173.674 176.600 -0.015 0.000 0.948 119 K CA -2.791 53.453 56.287 -0.071 0.000 0.842 119 K CB 1.717 34.194 32.500 -0.038 0.000 1.392 119 K HN -0.255 7.946 8.250 0.118 0.120 0.436 120 P HA 0.209 nan 4.420 nan 0.000 0.274 120 P C -1.283 176.056 177.300 0.065 0.000 1.237 120 P CA -0.760 62.303 63.100 -0.061 0.000 0.793 120 P CB 0.626 32.192 31.700 -0.224 0.000 0.977 121 I N 1.353 121.907 120.570 -0.027 0.000 2.396 121 I HA 0.050 nan 4.170 nan 0.000 0.292 121 I C -0.978 174.988 176.117 -0.252 0.000 0.999 121 I CA -1.597 59.454 61.300 -0.415 0.000 1.310 121 I CB 1.647 39.087 38.000 -0.932 0.000 1.404 121 I HN -0.006 8.219 8.210 0.025 0.000 0.496 122 S N 8.335 123.896 115.700 -0.231 0.000 2.562 122 S HA -0.009 nan 4.470 nan 0.000 0.281 122 S C -0.937 173.590 174.600 -0.121 0.000 1.333 122 S CA 0.680 58.804 58.200 -0.127 0.000 1.052 122 S CB 0.703 63.854 63.200 -0.082 0.000 0.884 122 S HN 0.362 8.501 8.310 -0.284 0.000 0.506 123 L N 2.819 124.003 121.223 -0.065 0.000 2.399 123 L HA 0.236 nan 4.340 nan 0.000 0.266 123 L C -0.695 176.167 176.870 -0.013 0.000 1.114 123 L CA -2.452 52.365 54.840 -0.037 0.000 0.804 123 L CB -0.271 41.780 42.059 -0.013 0.000 1.146 123 L HN 0.111 8.312 8.230 -0.048 0.000 0.451 124 P HA 0.044 nan 4.420 nan 0.000 0.293 124 P C -1.663 175.653 177.300 0.027 0.000 1.298 124 P CA -0.782 62.335 63.100 0.028 0.000 0.757 124 P CB 0.646 32.372 31.700 0.043 0.000 1.262 125 S N -0.912 114.805 115.700 0.029 0.000 2.549 125 S HA 0.155 nan 4.470 nan 0.000 0.297 125 S C 0.969 175.584 174.600 0.026 0.000 1.115 125 S CA -1.253 56.961 58.200 0.023 0.000 1.059 125 S CB 1.837 65.046 63.200 0.016 0.000 1.046 125 S HN 0.010 8.339 8.310 0.032 0.000 0.506 126 K N 4.839 125.254 120.400 0.024 0.000 2.077 126 K HA -0.271 nan 4.320 nan 0.000 0.213 126 K C 0.528 177.134 176.600 0.011 0.000 1.051 126 K CA 2.523 58.822 56.287 0.021 0.000 0.929 126 K CB 0.201 32.711 32.500 0.017 0.000 0.715 126 K HN 0.608 8.873 8.250 0.024 0.000 0.451 127 G N -4.434 104.370 108.800 0.006 0.000 2.921 127 G HA2 -0.027 nan 3.960 nan 0.000 0.213 127 G HA3 -0.027 nan 3.960 nan 0.000 0.213 127 G C -0.716 174.182 174.900 -0.005 0.000 1.143 127 G CA -0.322 44.778 45.100 -0.001 0.000 0.764 127 G HN -0.033 8.261 8.290 0.007 0.000 0.542 128 D N 1.208 121.608 120.400 -0.002 0.000 2.382 128 D HA 0.025 nan 4.640 nan 0.000 0.240 128 D C 0.042 176.333 176.300 -0.016 0.000 1.146 128 D CA 0.312 54.304 54.000 -0.013 0.000 0.897 128 D CB 1.228 42.023 40.800 -0.008 0.000 1.197 128 D HN -0.627 7.747 8.370 0.006 0.000 0.432 129 T N -2.865 111.656 114.554 -0.054 0.000 2.909 129 T HA 0.176 nan 4.350 nan 0.000 0.289 129 T C 1.012 175.656 174.700 -0.093 0.000 1.005 129 T CA -0.744 61.312 62.100 -0.073 0.000 1.084 129 T CB 0.961 69.766 68.868 -0.106 0.000 0.975 129 T HN -0.100 8.095 8.240 -0.074 0.000 0.509 130 S N -0.799 114.887 115.700 -0.024 0.000 2.548 130 S HA 0.059 nan 4.470 nan 0.000 0.215 130 S C 1.477 176.046 174.600 -0.051 0.000 0.976 130 S CA 1.065 59.311 58.200 0.078 0.000 0.908 130 S CB 0.414 63.700 63.200 0.145 0.000 0.781 130 S HN 0.220 8.524 8.310 -0.009 0.000 0.519 131 T N -0.502 113.976 114.554 -0.126 0.000 3.098 131 T HA -0.080 nan 4.350 nan 0.000 0.266 131 T C 1.244 175.811 174.700 -0.221 0.000 1.145 131 T CA 1.705 63.730 62.100 -0.126 0.000 1.092 131 T CB -1.036 67.773 68.868 -0.099 0.000 0.908 131 T HN -0.016 8.104 8.240 -0.121 0.047 0.526 132 I N -4.746 115.554 120.570 -0.449 0.000 3.111 132 I HA 0.022 nan 4.170 nan 0.000 0.272 132 I C -0.365 175.417 176.117 -0.559 0.000 1.268 132 I CA 0.582 61.490 61.300 -0.654 0.000 1.467 132 I CB -0.249 37.099 38.000 -1.087 0.000 1.087 132 I HN -0.564 7.294 8.210 -0.504 0.050 0.467 133 Y N -0.561 119.657 120.300 -0.137 0.000 2.352 133 Y HA 0.046 nan 4.550 nan 0.000 0.326 133 Y C 0.483 176.355 175.900 -0.047 0.000 1.166 133 Y CA 0.109 58.178 58.100 -0.052 0.000 1.182 133 Y CB 1.010 39.442 38.460 -0.048 0.000 1.216 133 Y HN -0.420 7.509 8.280 -0.297 0.173 0.474 134 T N 1.878 116.523 114.554 0.151 0.000 3.252 134 T HA 0.077 nan 4.350 nan 0.000 0.233 134 T C -1.207 173.485 174.700 -0.013 0.000 0.975 134 T CA 0.282 62.410 62.100 0.048 0.000 1.318 134 T CB 0.969 69.868 68.868 0.051 0.000 1.014 134 T HN 0.361 8.727 8.240 0.210 0.000 0.418 135 N N -0.494 118.193 118.700 -0.022 0.000 2.417 135 N HA 0.688 nan 4.740 nan 0.000 0.300 135 N C -1.485 173.950 175.510 -0.125 0.000 1.102 135 N CA -0.368 52.602 53.050 -0.133 0.000 0.886 135 N CB 2.572 40.953 38.487 -0.177 0.000 1.203 135 N HN -0.481 7.923 8.380 0.040 0.000 0.496 136 c N -0.266 118.193 118.600 -0.234 0.000 2.973 136 c HA 0.726 nan 4.570 nan 0.000 0.329 136 c C -1.744 172.174 174.090 -0.287 0.000 1.327 136 c CA -0.819 55.394 56.329 -0.194 0.000 1.632 136 c CB 3.563 45.916 42.510 -0.261 0.000 2.098 136 c HN 0.527 8.584 8.230 -0.289 0.000 0.469 137 W N -1.273 119.933 121.300 -0.157 0.000 2.702 137 W HA 0.485 nan 4.660 nan 0.000 0.331 137 W C -1.729 174.607 176.519 -0.306 0.000 1.049 137 W CA -0.968 56.258 57.345 -0.199 0.000 1.230 137 W CB 2.679 32.016 29.460 -0.206 0.000 1.408 137 W HN 0.824 9.065 8.180 0.101 0.000 0.492 138 V N 3.029 122.914 119.914 -0.050 0.000 2.588 138 V HA 0.740 nan 4.120 nan 0.000 0.304 138 V C -1.588 174.409 176.094 -0.161 0.000 1.042 138 V CA -1.556 60.685 62.300 -0.098 0.000 0.877 138 V CB 2.442 34.262 31.823 -0.005 0.000 0.996 138 V HN 0.693 8.889 8.190 0.010 0.000 0.425 139 T N 1.398 115.808 114.554 -0.239 0.000 2.906 139 T HA 0.868 nan 4.350 nan 0.000 0.295 139 T C -1.269 173.283 174.700 -0.246 0.000 1.075 139 T CA -2.537 59.350 62.100 -0.356 0.000 1.005 139 T CB 3.442 71.883 68.868 -0.711 0.000 1.136 139 T HN -0.068 8.068 8.240 -0.173 0.000 0.498 140 G N 0.124 108.718 108.800 -0.344 0.000 2.320 140 G HA2 0.258 nan 3.960 nan 0.000 0.297 140 G HA3 0.258 nan 3.960 nan 0.000 0.297 140 G C -1.792 172.894 174.900 -0.356 0.000 1.344 140 G CA 0.577 45.507 45.100 -0.283 0.000 0.851 140 G HN -0.041 8.005 8.290 -0.407 0.000 0.567 141 W N 0.353 121.565 121.300 -0.146 0.000 3.239 141 W HA 0.311 nan 4.660 nan 0.000 0.368 141 W C 0.082 176.533 176.519 -0.113 0.000 1.154 141 W CA -1.312 55.897 57.345 -0.227 0.000 1.860 141 W CB 0.851 29.985 29.460 -0.543 0.000 1.094 141 W HN 0.657 9.009 8.180 0.286 0.000 0.643 142 G N 0.124 109.022 108.800 0.162 0.000 2.631 142 G HA2 0.057 nan 3.960 nan 0.000 0.271 142 G HA3 0.057 nan 3.960 nan 0.000 0.271 142 G C -0.656 174.393 174.900 0.248 0.000 1.302 142 G CA -0.458 44.737 45.100 0.157 0.000 1.002 142 G HN -0.305 8.273 8.290 0.131 -0.210 0.519 143 F N -0.296 119.699 119.950 0.076 0.000 2.595 143 F HA -0.192 nan 4.527 nan 0.000 0.359 143 F C 0.357 176.180 175.800 0.038 0.000 1.147 143 F CA -0.696 57.336 58.000 0.054 0.000 1.341 143 F CB 0.253 39.282 39.000 0.049 0.000 1.104 143 F HN -0.045 8.281 8.300 0.043 0.000 0.603 144 S N -0.083 115.743 115.700 0.210 0.000 2.556 144 S HA -0.002 nan 4.470 nan 0.000 0.216 144 S C -1.145 173.510 174.600 0.093 0.000 0.970 144 S CA 0.967 59.236 58.200 0.114 0.000 0.912 144 S CB 1.690 64.929 63.200 0.065 0.000 0.790 144 S HN 0.173 8.585 8.310 0.170 0.000 0.504 145 K N -2.009 118.460 120.400 0.116 0.000 2.579 145 K HA 0.166 nan 4.320 nan 0.000 0.284 145 K C -1.774 174.918 176.600 0.153 0.000 0.990 145 K CA -1.744 54.597 56.287 0.090 0.000 0.880 145 K CB 2.388 34.906 32.500 0.030 0.000 1.488 145 K HN -0.939 7.361 8.250 0.157 0.045 0.425 146 E N 1.698 121.980 120.200 0.136 0.000 2.502 146 E HA -0.246 nan 4.350 nan 0.000 0.261 146 E C -0.015 176.666 176.600 0.135 0.000 0.974 146 E CA 1.801 58.306 56.400 0.175 0.000 0.936 146 E CB 0.033 29.797 29.700 0.106 0.000 0.926 146 E HN 0.365 8.782 8.360 0.095 0.000 0.459 147 K N 1.824 122.348 120.400 0.206 0.000 3.069 147 K HA -0.349 nan 4.320 nan 0.000 0.267 147 K C -1.024 175.400 176.600 -0.294 0.000 1.082 147 K CA 0.420 56.716 56.287 0.015 0.000 0.782 147 K CB -1.332 31.179 32.500 0.019 0.000 1.230 147 K HN 0.651 9.137 8.250 0.393 0.000 0.488 151 I N 0.381 121.143 120.570 0.320 0.000 2.826 151 I HA -0.325 nan 4.170 nan 0.000 0.295 151 I C 0.352 176.569 176.117 0.167 0.000 1.213 151 I CA -0.254 61.225 61.300 0.299 0.000 1.436 151 I CB -0.453 37.688 38.000 0.236 0.000 1.348 151 I HN 0.224 8.617 8.210 0.304 0.000 0.570 152 Q N 6.240 126.145 119.800 0.175 0.000 2.230 152 Q HA 0.142 nan 4.340 nan 0.000 0.253 152 Q C -0.499 175.613 176.000 0.187 0.000 0.919 152 Q CA -0.963 54.924 55.803 0.140 0.000 0.908 152 Q CB 0.913 29.721 28.738 0.118 0.000 1.245 152 Q HN 0.327 8.607 8.270 0.206 0.114 0.437 153 N N 2.522 121.298 118.700 0.127 0.000 2.135 153 N HA -0.137 nan 4.740 nan 0.000 0.186 153 N C -0.678 174.971 175.510 0.231 0.000 1.027 153 N CA 2.311 55.432 53.050 0.119 0.000 0.849 153 N CB 0.560 39.077 38.487 0.050 0.000 1.002 153 N HN 0.431 8.863 8.380 0.088 0.000 0.425 154 I N -0.877 119.788 120.570 0.160 0.000 2.331 154 I HA 0.127 nan 4.170 nan 0.000 0.292 154 I C -0.264 175.821 176.117 -0.054 0.000 0.998 154 I CA -1.045 60.312 61.300 0.094 0.000 1.267 154 I CB 1.681 39.682 38.000 0.002 0.000 1.386 154 I HN -0.769 7.503 8.210 0.104 0.000 0.476 155 L N 10.277 131.330 121.223 -0.283 0.000 2.667 155 L HA -0.197 nan 4.340 nan 0.000 0.278 155 L C -1.563 175.074 176.870 -0.388 0.000 1.217 155 L CA 1.501 55.854 54.840 -0.812 0.000 0.935 155 L CB -0.219 41.368 42.059 -0.786 0.000 1.193 155 L HN 0.454 8.678 8.230 -0.010 0.000 0.493 156 Q N 6.337 125.919 119.800 -0.363 0.000 2.214 156 Q HA 0.700 nan 4.340 nan 0.000 0.251 156 Q C -1.294 174.625 176.000 -0.135 0.000 0.936 156 Q CA -1.604 54.106 55.803 -0.154 0.000 0.894 156 Q CB 1.983 30.665 28.738 -0.094 0.000 1.252 156 Q HN 0.298 8.259 8.270 -0.514 0.000 0.448 157 K N -2.371 118.042 120.400 0.022 0.000 2.422 157 K HA 0.777 nan 4.320 nan 0.000 0.251 157 K C -2.434 174.321 176.600 0.257 0.000 0.933 157 K CA -1.699 54.660 56.287 0.121 0.000 0.798 157 K CB 3.873 36.574 32.500 0.335 0.000 1.238 157 K HN 0.588 8.879 8.250 0.068 0.000 0.428 158 V N 0.504 120.564 119.914 0.242 0.000 2.932 158 V HA 0.293 nan 4.120 nan 0.000 0.307 158 V C -2.766 173.186 176.094 -0.236 0.000 1.147 158 V CA -1.654 60.688 62.300 0.070 0.000 0.951 158 V CB 4.067 35.905 31.823 0.026 0.000 1.031 158 V HN 0.327 8.627 8.190 0.182 0.000 0.426 159 N N 5.374 123.689 118.700 -0.642 0.000 2.425 159 N HA 0.722 nan 4.740 nan 0.000 0.268 159 N C -1.273 174.020 175.510 -0.363 0.000 0.991 159 N CA -0.281 52.162 53.050 -1.012 0.000 0.931 159 N CB 1.525 39.225 38.487 -1.311 0.000 1.130 159 N HN 0.307 8.441 8.380 -0.410 0.000 0.493 160 I N 4.141 124.494 120.570 -0.362 0.000 2.656 160 I HA 0.476 nan 4.170 nan 0.000 0.292 160 I C -2.471 173.398 176.117 -0.413 0.000 1.144 160 I CA -3.531 57.568 61.300 -0.335 0.000 1.038 160 I CB 3.790 41.669 38.000 -0.202 0.000 1.244 160 I HN 0.696 8.629 8.210 -0.462 0.000 0.420 161 P HA 0.338 nan 4.420 nan 0.000 0.275 161 P C -1.203 175.932 177.300 -0.276 0.000 1.227 161 P CA -0.711 62.179 63.100 -0.351 0.000 0.781 161 P CB 0.334 31.823 31.700 -0.353 0.000 0.906 162 L N 1.850 122.961 121.223 -0.187 0.000 2.452 162 L HA 0.190 nan 4.340 nan 0.000 0.267 162 L C 0.602 177.404 176.870 -0.114 0.000 1.188 162 L CA 0.894 55.649 54.840 -0.142 0.000 0.821 162 L CB 0.476 42.481 42.059 -0.090 0.000 1.102 162 L HN -0.370 7.768 8.230 -0.155 0.000 0.470 163 V N -3.425 116.438 119.914 -0.086 0.000 3.046 163 V HA 0.484 nan 4.120 nan 0.000 0.316 163 V C -0.625 175.445 176.094 -0.039 0.000 1.104 163 V CA -3.511 58.751 62.300 -0.063 0.000 1.006 163 V CB 2.909 34.700 31.823 -0.054 0.000 1.058 163 V HN 0.223 8.366 8.190 -0.078 0.000 0.440 164 T N -2.888 111.649 114.554 -0.029 0.000 2.860 164 T HA 0.036 nan 4.350 nan 0.000 0.299 164 T C 1.161 175.855 174.700 -0.011 0.000 1.045 164 T CA -0.428 61.661 62.100 -0.019 0.000 1.071 164 T CB 1.053 69.912 68.868 -0.016 0.000 0.985 164 T HN 0.137 8.359 8.240 -0.031 0.000 0.537 165 N N 2.095 120.792 118.700 -0.006 0.000 2.166 165 N HA -0.248 nan 4.740 nan 0.000 0.186 165 N C 2.054 177.568 175.510 0.007 0.000 1.019 165 N CA 2.995 56.046 53.050 0.002 0.000 0.856 165 N CB -0.315 38.176 38.487 0.005 0.000 0.993 165 N HN 0.407 8.783 8.380 -0.006 0.000 0.426 166 E N -0.461 119.740 120.200 0.002 0.000 2.051 166 E HA -0.355 nan 4.350 nan 0.000 0.192 166 E C 1.784 178.384 176.600 0.001 0.000 0.991 166 E CA 3.372 59.772 56.400 -0.000 0.000 0.799 166 E CB -0.412 29.285 29.700 -0.005 0.000 0.748 166 E HN 0.313 8.672 8.360 -0.002 0.000 0.449 167 E N -0.841 119.357 120.200 -0.002 0.000 2.051 167 E HA -0.301 nan 4.350 nan 0.000 0.192 167 E C 1.798 178.405 176.600 0.012 0.000 0.991 167 E CA 2.565 58.963 56.400 -0.004 0.000 0.799 167 E CB 0.118 29.811 29.700 -0.013 0.000 0.748 167 E HN -0.543 7.813 8.360 -0.006 0.000 0.449 168 c N -1.030 117.587 118.600 0.028 0.000 2.413 168 c HA -0.208 nan 4.570 nan 0.000 0.276 168 c C 2.559 176.737 174.090 0.147 0.000 1.248 168 c CA 2.960 59.338 56.329 0.081 0.000 1.742 168 c CB -1.005 41.532 42.510 0.045 0.000 2.017 168 c HN -0.127 8.111 8.230 0.014 0.000 0.481 169 Q N 0.030 119.884 119.800 0.090 0.000 2.291 169 Q HA -0.262 nan 4.340 nan 0.000 0.205 169 Q C 2.384 178.421 176.000 0.062 0.000 0.970 169 Q CA 2.423 58.285 55.803 0.097 0.000 0.876 169 Q CB -0.582 28.179 28.738 0.039 0.000 0.935 169 Q HN 0.243 8.544 8.270 0.051 0.000 0.455 170 K N -0.286 120.128 120.400 0.022 0.000 2.211 170 K HA -0.272 nan 4.320 nan 0.000 0.204 170 K C 1.503 178.079 176.600 -0.040 0.000 1.047 170 K CA 2.471 58.751 56.287 -0.012 0.000 0.935 170 K CB -0.119 32.368 32.500 -0.022 0.000 0.728 170 K HN -0.665 7.588 8.250 0.020 0.009 0.452 171 R N -5.488 114.972 120.500 -0.066 0.000 2.362 171 R HA 0.126 nan 4.340 nan 0.000 0.227 171 R C 0.163 176.189 176.300 -0.456 0.000 0.905 171 R CA -0.443 55.505 56.100 -0.252 0.000 1.067 171 R CB 0.418 30.513 30.300 -0.342 0.000 1.078 171 R HN -0.325 7.786 8.270 0.006 0.163 0.516 172 Y N -1.361 118.947 120.300 0.014 0.000 2.340 172 Y HA -0.013 nan 4.550 nan 0.000 0.094 172 Y C -0.949 174.985 175.900 0.056 0.000 1.091 172 Y CA 0.471 58.613 58.100 0.069 0.000 1.743 172 Y CB 1.412 39.944 38.460 0.120 0.000 1.093 172 Y HN -0.717 7.558 8.280 0.089 0.059 0.228 173 D N -1.819 118.573 120.400 -0.013 0.000 2.210 173 D HA 0.152 nan 4.640 nan 0.000 0.249 173 D C 1.038 177.298 176.300 -0.066 0.000 1.078 173 D CA -0.013 53.857 54.000 -0.216 0.000 0.875 173 D CB 0.435 40.953 40.800 -0.470 0.000 1.175 173 D HN -0.041 8.322 8.370 -0.013 0.000 0.440 174 Y N -0.502 119.829 120.300 0.052 0.000 4.894 174 Y HA -0.377 nan 4.550 nan 0.000 0.270 174 Y C -0.112 175.815 175.900 0.044 0.000 0.930 174 Y CA 1.487 59.608 58.100 0.035 0.000 1.814 174 Y CB -1.882 36.587 38.460 0.015 0.000 1.235 174 Y HN 0.089 8.338 8.280 -0.251 -0.120 0.480 175 K N -1.820 118.699 120.400 0.199 0.000 2.365 175 K HA -0.100 nan 4.320 nan 0.000 0.199 175 K C -0.099 176.630 176.600 0.215 0.000 1.045 175 K CA 0.569 56.973 56.287 0.195 0.000 0.962 175 K CB 0.687 33.346 32.500 0.266 0.000 0.759 175 K HN -0.503 7.780 8.250 0.172 0.071 0.469 176 I N 0.456 121.113 120.570 0.146 0.000 2.330 176 I HA 0.024 nan 4.170 nan 0.000 0.286 176 I C -0.550 175.610 176.117 0.073 0.000 1.025 176 I CA -1.869 59.480 61.300 0.081 0.000 1.197 176 I CB -1.271 36.748 38.000 0.032 0.000 1.358 176 I HN -0.567 7.952 8.210 0.134 -0.229 0.467 177 T N 3.484 118.076 114.554 0.063 0.000 2.923 177 T HA 0.472 nan 4.350 nan 0.000 0.281 177 T C 0.964 175.685 174.700 0.034 0.000 0.995 177 T CA -1.986 60.143 62.100 0.047 0.000 0.985 177 T CB 2.610 71.491 68.868 0.022 0.000 1.114 177 T HN -0.539 7.741 8.240 0.067 0.000 0.548 178 Q N -2.013 117.802 119.800 0.025 0.000 2.439 178 Q HA -0.261 nan 4.340 nan 0.000 0.211 178 Q C 0.835 176.843 176.000 0.014 0.000 0.978 178 Q CA 2.472 58.284 55.803 0.015 0.000 0.897 178 Q CB -0.455 28.285 28.738 0.004 0.000 0.956 178 Q HN 0.514 8.800 8.270 0.027 0.000 0.483 179 R N -2.463 118.051 120.500 0.023 0.000 2.426 179 R HA 0.052 nan 4.340 nan 0.000 0.263 179 R C -0.872 175.516 176.300 0.147 0.000 0.961 179 R CA -1.058 55.080 56.100 0.064 0.000 1.086 179 R CB 0.090 30.404 30.300 0.023 0.000 1.186 179 R HN -0.710 7.505 8.270 0.023 0.068 0.537 180 M N -1.862 117.790 119.600 0.086 0.000 2.644 180 M HA 0.589 nan 4.480 nan 0.000 0.304 180 M C -2.049 174.277 176.300 0.044 0.000 1.215 180 M CA -0.730 54.614 55.300 0.073 0.000 0.871 180 M CB 4.613 37.237 32.600 0.040 0.000 1.740 180 M HN -0.510 7.727 8.290 0.056 0.087 0.464 181 V N -0.394 119.549 119.914 0.049 0.000 2.925 181 V HA 0.657 nan 4.120 nan 0.000 0.311 181 V C -2.694 173.437 176.094 0.062 0.000 1.104 181 V CA -2.034 60.283 62.300 0.028 0.000 0.954 181 V CB 4.384 36.211 31.823 0.006 0.000 1.022 181 V HN 0.428 8.664 8.190 0.077 0.000 0.427 182 c N 5.591 124.203 118.600 0.021 0.000 2.562 182 c HA 1.032 nan 4.570 nan 0.000 0.332 182 c C -2.021 172.074 174.090 0.010 0.000 1.201 182 c CA -2.465 53.893 56.329 0.048 0.000 1.803 182 c CB 3.530 46.029 42.510 -0.018 0.000 2.328 182 c HN 0.658 8.883 8.230 -0.009 0.000 0.500 183 A N -0.043 122.809 122.820 0.053 0.000 2.520 183 A HA 0.804 nan 4.320 nan 0.000 0.298 183 A C -2.747 174.817 177.584 -0.034 0.000 1.051 183 A CA -0.380 51.620 52.037 -0.061 0.000 0.690 183 A CB 3.268 22.159 19.000 -0.182 0.000 1.281 183 A HN 0.536 8.792 8.150 0.178 0.000 0.402 184 Y N 0.974 121.255 120.300 -0.030 0.000 2.409 184 Y HA 0.086 nan 4.550 nan 0.000 0.339 184 Y C 0.575 176.458 175.900 -0.028 0.000 1.033 184 Y CA -1.654 56.426 58.100 -0.034 0.000 1.094 184 Y CB 2.925 41.362 38.460 -0.037 0.000 1.210 184 Y HN -0.044 8.359 8.280 0.206 0.000 0.456 185 K N 2.304 122.781 120.400 0.127 0.000 2.678 185 K HA -0.387 nan 4.320 nan 0.000 0.195 185 K C -0.416 176.217 176.600 0.056 0.000 1.034 185 K CA 1.346 57.670 56.287 0.062 0.000 0.946 185 K CB -0.757 31.770 32.500 0.046 0.000 0.785 185 K HN 0.721 9.045 8.250 0.123 0.000 0.492 190 A N -1.260 121.605 122.820 0.076 0.000 2.296 190 A HA 0.546 nan 4.320 nan 0.000 0.264 190 A C -1.709 175.887 177.584 0.019 0.000 1.097 190 A CA -0.525 51.539 52.037 0.045 0.000 0.811 190 A CB 1.329 20.345 19.000 0.028 0.000 1.072 190 A HN 0.311 8.523 8.150 0.103 0.000 0.495 191 c N -2.657 115.948 118.600 0.009 0.000 3.316 191 c HA 0.301 nan 4.570 nan 0.000 0.360 191 c C -1.380 172.646 174.090 -0.106 0.000 1.560 191 c CA -1.264 55.059 56.329 -0.010 0.000 1.229 191 c CB 3.545 46.098 42.510 0.072 0.000 1.823 191 c HN -0.135 8.309 8.230 0.006 -0.211 0.440 192 K N 1.683 121.914 120.400 -0.281 0.000 2.484 192 K HA -0.266 nan 4.320 nan 0.000 0.280 192 K C 0.700 177.025 176.600 -0.458 0.000 1.013 192 K CA 2.286 58.293 56.287 -0.467 0.000 1.029 192 K CB -0.121 31.865 32.500 -0.856 0.000 0.902 192 K HN 0.769 8.870 8.250 -0.249 0.000 0.481 193 G N 4.782 113.470 108.800 -0.188 0.000 2.232 193 G HA2 -0.397 nan 3.960 nan 0.000 0.226 193 G HA3 -0.397 nan 3.960 nan 0.000 0.226 193 G C 0.859 175.865 174.900 0.177 0.000 0.996 193 G CA 1.150 46.265 45.100 0.026 0.000 0.626 193 G HN 0.936 9.143 8.290 -0.139 0.000 0.509 194 D N 1.385 121.830 120.400 0.075 0.000 2.348 194 D HA 0.046 nan 4.640 nan 0.000 0.211 194 D C 0.292 176.632 176.300 0.065 0.000 0.998 194 D CA 1.277 55.335 54.000 0.097 0.000 0.873 194 D CB 0.406 41.236 40.800 0.050 0.000 0.925 194 D HN 0.119 8.402 8.370 -0.005 0.084 0.524 195 S N -0.585 115.126 115.700 0.019 0.000 2.573 195 S HA -0.426 nan 4.470 nan 0.000 0.297 195 S C 0.987 175.541 174.600 -0.076 0.000 1.280 195 S CA 2.439 60.622 58.200 -0.028 0.000 1.061 195 S CB 0.176 63.337 63.200 -0.065 0.000 0.812 195 S HN -0.317 7.958 8.310 0.012 0.042 0.500 196 G N 5.168 113.928 108.800 -0.066 0.000 2.253 196 G HA2 -0.430 nan 3.960 nan 0.000 0.251 196 G HA3 -0.430 nan 3.960 nan 0.000 0.251 196 G C -0.502 174.432 174.900 0.057 0.000 0.998 196 G CA 0.177 45.254 45.100 -0.038 0.000 0.621 196 G HN 0.892 9.052 8.290 -0.044 0.104 0.524 197 G N 0.758 109.612 108.800 0.089 0.000 2.621 197 G HA2 0.290 nan 3.960 nan 0.000 0.271 197 G HA3 0.290 nan 3.960 nan 0.000 0.271 197 G C -2.683 172.287 174.900 0.116 0.000 1.236 197 G CA -1.835 43.341 45.100 0.126 0.000 0.958 197 G HN -0.329 7.924 8.290 0.075 0.082 0.512 198 P HA 0.308 nan 4.420 nan 0.000 0.286 198 P C -2.173 175.132 177.300 0.007 0.000 1.261 198 P CA -0.814 62.324 63.100 0.063 0.000 0.821 198 P CB 1.271 33.040 31.700 0.116 0.000 1.013 199 L N 2.716 123.896 121.223 -0.071 0.000 2.342 199 L HA 0.702 nan 4.340 nan 0.000 0.276 199 L C -1.975 174.769 176.870 -0.209 0.000 0.997 199 L CA -0.982 53.726 54.840 -0.219 0.000 0.838 199 L CB 1.864 43.613 42.059 -0.517 0.000 1.224 199 L HN 0.192 8.303 8.230 -0.053 0.087 0.416 200 V N 1.945 121.764 119.914 -0.159 0.000 2.715 200 V HA 0.835 nan 4.120 nan 0.000 0.310 200 V C -1.634 174.368 176.094 -0.153 0.000 1.054 200 V CA -3.244 58.956 62.300 -0.167 0.000 0.928 200 V CB 2.821 34.595 31.823 -0.081 0.000 1.007 200 V HN 0.894 9.016 8.190 -0.113 0.000 0.437 201 c N 3.278 121.686 118.600 -0.320 0.000 2.626 201 c HA 0.669 nan 4.570 nan 0.000 0.310 201 c C -1.788 172.164 174.090 -0.229 0.000 1.191 201 c CA -1.279 54.778 56.329 -0.454 0.000 1.517 201 c CB 3.148 44.845 42.510 -1.354 0.000 2.102 201 c HN 0.537 8.551 8.230 -0.360 0.000 0.479 202 K N 2.514 122.969 120.400 0.091 0.000 2.292 202 K HA 0.404 nan 4.320 nan 0.000 0.257 202 K C -1.942 174.924 176.600 0.444 0.000 0.940 202 K CA -1.024 55.414 56.287 0.252 0.000 0.811 202 K CB 2.145 34.778 32.500 0.222 0.000 1.120 202 K HN 0.513 8.851 8.250 0.146 0.000 0.428 203 H N 5.268 124.523 119.070 0.308 0.000 2.954 203 H HA 0.150 nan 4.556 nan 0.000 0.361 203 H C -1.283 174.109 175.328 0.107 0.000 1.122 203 H CA 0.473 56.637 56.048 0.192 0.000 1.217 203 H CB 2.704 32.521 29.762 0.091 0.000 1.776 203 H HN 0.093 8.615 8.280 0.404 0.000 0.533 204 N N 4.314 122.855 118.700 -0.266 0.000 2.740 204 N HA -0.371 nan 4.740 nan 0.000 0.248 204 N C -1.141 174.357 175.510 -0.019 0.000 1.062 204 N CA 0.447 53.411 53.050 -0.144 0.000 0.704 204 N CB -0.715 37.737 38.487 -0.057 0.000 0.968 204 N HN 0.445 8.535 8.380 -0.483 0.000 0.547 209 L N 2.844 123.925 121.223 -0.235 0.000 2.342 209 L HA 0.160 nan 4.340 nan 0.000 0.285 209 L C -1.247 175.543 176.870 -0.135 0.000 1.095 209 L CA 0.452 55.160 54.840 -0.220 0.000 0.843 209 L CB 0.266 42.213 42.059 -0.187 0.000 1.201 209 L HN 0.313 8.422 8.230 -0.202 0.000 0.445 210 V N 6.249 126.064 119.914 -0.166 0.000 2.685 210 V HA 0.199 nan 4.120 nan 0.000 0.244 210 V C -0.505 175.541 176.094 -0.079 0.000 1.054 210 V CA 1.636 63.864 62.300 -0.122 0.000 1.076 210 V CB 0.992 32.688 31.823 -0.212 0.000 0.725 210 V HN 0.379 8.439 8.190 -0.217 0.000 0.467 211 G N -3.617 105.119 108.800 -0.107 0.000 2.642 211 G HA2 0.751 nan 3.960 nan 0.000 0.293 211 G HA3 0.751 nan 3.960 nan 0.000 0.293 211 G C -3.180 171.759 174.900 0.065 0.000 1.341 211 G CA -1.112 43.980 45.100 -0.013 0.000 0.916 211 G HN -0.361 7.836 8.290 -0.156 0.000 0.474 212 I N -0.224 120.438 120.570 0.154 0.000 2.389 212 I HA 0.334 nan 4.170 nan 0.000 0.288 212 I C -0.577 175.666 176.117 0.210 0.000 0.999 212 I CA -1.566 59.819 61.300 0.143 0.000 1.129 212 I CB 2.545 40.576 38.000 0.053 0.000 1.288 212 I HN 0.182 8.488 8.210 0.160 0.000 0.444 213 T N 9.932 124.612 114.554 0.210 0.000 2.871 213 T HA -0.096 nan 4.350 nan 0.000 0.296 213 T C -0.404 174.260 174.700 -0.060 0.000 0.998 213 T CA 2.572 64.664 62.100 -0.014 0.000 1.162 213 T CB -0.530 68.365 68.868 0.045 0.000 0.947 213 T HN 0.405 8.768 8.240 0.206 0.000 0.536 214 S N 6.210 121.807 115.700 -0.172 0.000 3.429 214 S HA 0.605 nan 4.470 nan 0.000 0.237 214 S C -1.592 173.137 174.600 0.215 0.000 1.037 214 S CA -0.207 58.057 58.200 0.108 0.000 0.806 214 S CB 1.743 65.043 63.200 0.167 0.000 0.882 214 S HN 0.112 8.122 8.310 -0.500 0.000 0.556 215 W N -0.938 120.225 121.300 -0.227 0.000 2.937 215 W HA 0.342 nan 4.660 nan 0.000 0.360 215 W C -3.033 173.368 176.519 -0.198 0.000 1.215 215 W CA 0.434 57.660 57.345 -0.198 0.000 1.183 215 W CB 1.745 31.085 29.460 -0.200 0.000 1.458 215 W HN -0.256 7.713 8.180 -0.352 0.000 0.574 216 G N -0.830 108.067 108.800 0.160 0.000 2.506 216 G HA2 -0.018 nan 3.960 nan 0.000 0.292 216 G HA3 -0.018 nan 3.960 nan 0.000 0.292 216 G C -1.770 173.325 174.900 0.326 0.000 1.425 216 G CA -0.211 44.936 45.100 0.079 0.000 0.788 216 G HN -0.402 8.111 8.290 0.371 0.000 0.490 220 c N 2.699 121.341 118.600 0.070 0.000 3.236 220 c HA 0.215 nan 4.570 nan 0.000 0.208 220 c C -1.524 172.600 174.090 0.056 0.000 1.879 220 c CA -0.616 55.752 56.329 0.064 0.000 1.262 220 c CB -0.636 41.925 42.510 0.085 0.000 2.186 220 c HN 0.112 8.710 8.230 0.066 -0.328 0.552 221 R N -1.145 119.371 120.500 0.027 0.000 3.429 221 R HA 0.133 nan 4.340 nan 0.000 0.277 221 R C -2.010 174.294 176.300 0.007 0.000 0.978 221 R CA -0.256 55.850 56.100 0.010 0.000 0.891 221 R CB 2.709 33.008 30.300 -0.002 0.000 1.299 221 R HN 0.145 8.434 8.270 0.031 0.000 0.541 222 R N 1.667 122.166 120.500 -0.001 0.000 2.679 222 R HA -0.097 nan 4.340 nan 0.000 0.268 222 R C -0.434 175.854 176.300 -0.019 0.000 1.044 222 R CA 0.653 56.753 56.100 -0.000 0.000 1.105 222 R CB 0.023 30.319 30.300 -0.005 0.000 0.989 222 R HN 0.272 8.539 8.270 -0.005 0.000 0.447 223 E N -1.298 118.893 120.200 -0.015 0.000 2.269 223 E HA -0.533 nan 4.350 nan 0.000 0.223 223 E C -1.752 174.796 176.600 -0.086 0.000 1.244 223 E CA 1.372 57.747 56.400 -0.041 0.000 0.713 223 E CB -2.548 27.123 29.700 -0.049 0.000 1.178 223 E HN 0.397 8.648 8.360 0.006 0.113 0.370 224 Q N -1.922 117.840 119.800 -0.064 0.000 3.825 224 Q HA 0.265 nan 4.340 nan 0.000 0.218 224 Q C -3.020 172.981 176.000 0.001 0.000 0.882 224 Q CA -2.890 52.849 55.803 -0.107 0.000 0.766 224 Q CB 1.172 29.852 28.738 -0.096 0.000 1.497 224 Q HN -0.487 7.770 8.270 -0.022 0.000 0.428 225 P HA 0.027 nan 4.420 nan 0.000 0.268 225 P C -0.495 176.840 177.300 0.058 0.000 1.205 225 P CA -0.544 62.591 63.100 0.058 0.000 0.771 225 P CB 0.945 32.671 31.700 0.043 0.000 0.858 226 G N 0.776 109.588 108.800 0.019 0.000 2.544 226 G HA2 0.126 nan 3.960 nan 0.000 0.242 226 G HA3 0.126 nan 3.960 nan 0.000 0.242 226 G C -1.515 173.211 174.900 -0.290 0.000 1.247 226 G CA -0.382 44.630 45.100 -0.147 0.000 0.840 226 G HN -0.050 8.281 8.290 0.068 0.000 0.578 227 V N 2.301 121.775 119.914 -0.733 0.000 2.495 227 V HA 0.717 nan 4.120 nan 0.000 0.298 227 V C -1.019 174.605 176.094 -0.783 0.000 1.031 227 V CA -1.066 60.763 62.300 -0.786 0.000 0.871 227 V CB 1.202 32.068 31.823 -1.594 0.000 0.988 227 V HN 0.299 7.996 8.190 -0.822 0.000 0.432 228 Y N 4.452 124.614 120.300 -0.230 0.000 2.499 228 Y HA 0.469 nan 4.550 nan 0.000 0.347 228 Y C -0.249 175.622 175.900 -0.047 0.000 0.987 228 Y CA -2.424 55.614 58.100 -0.103 0.000 1.044 228 Y CB 3.847 42.254 38.460 -0.089 0.000 1.245 228 Y HN 0.834 9.125 8.280 0.018 0.000 0.461 229 T N 5.042 119.666 114.554 0.117 0.000 2.870 229 T HA -0.031 nan 4.350 nan 0.000 0.300 229 T C -0.855 173.918 174.700 0.121 0.000 0.989 229 T CA 1.175 63.322 62.100 0.078 0.000 1.139 229 T CB -0.221 68.608 68.868 -0.066 0.000 0.920 229 T HN 0.542 8.844 8.240 0.104 0.000 0.537 230 K N 7.424 127.927 120.400 0.171 0.000 2.273 230 K HA 0.137 nan 4.320 nan 0.000 0.287 230 K C 1.168 177.900 176.600 0.220 0.000 1.089 230 K CA -0.652 55.724 56.287 0.149 0.000 0.909 230 K CB 0.315 32.886 32.500 0.119 0.000 1.123 230 K HN 0.060 8.342 8.250 0.218 0.099 0.473 231 V N 7.002 127.005 119.914 0.149 0.000 2.392 231 V HA -0.414 nan 4.120 nan 0.000 0.249 231 V C 1.396 177.599 176.094 0.182 0.000 1.059 231 V CA 4.011 66.414 62.300 0.171 0.000 1.051 231 V CB -0.627 31.245 31.823 0.082 0.000 0.658 231 V HN 0.396 8.640 8.190 0.090 0.000 0.455 232 A N -2.168 120.722 122.820 0.115 0.000 1.978 232 A HA -0.309 nan 4.320 nan 0.000 0.220 232 A C 2.227 179.851 177.584 0.067 0.000 1.170 232 A CA 3.088 55.174 52.037 0.082 0.000 0.636 232 A CB -0.808 18.225 19.000 0.055 0.000 0.810 232 A HN 0.381 8.587 8.150 0.093 0.000 0.448 233 E N -2.959 117.279 120.200 0.062 0.000 2.511 233 E HA -0.104 nan 4.350 nan 0.000 0.196 233 E C 0.805 177.231 176.600 -0.291 0.000 1.066 233 E CA 1.230 57.572 56.400 -0.097 0.000 0.871 233 E CB -0.287 29.323 29.700 -0.149 0.000 0.863 233 E HN -0.382 7.924 8.360 0.117 0.124 0.520 234 Y N -1.996 118.356 120.300 0.086 0.000 2.682 234 Y HA 0.244 nan 4.550 nan 0.000 0.251 234 Y C 0.265 176.295 175.900 0.218 0.000 1.172 234 Y CA -0.974 57.221 58.100 0.157 0.000 1.186 234 Y CB 0.358 38.894 38.460 0.128 0.000 1.216 234 Y HN 0.140 8.405 8.280 0.273 0.179 0.540 235 M N 0.977 120.705 119.600 0.213 0.000 2.159 235 M HA -0.373 nan 4.480 nan 0.000 0.263 235 M C 1.571 177.951 176.300 0.132 0.000 1.063 235 M CA 2.605 57.998 55.300 0.155 0.000 1.110 235 M CB -1.081 31.570 32.600 0.085 0.000 1.374 235 M HN -0.910 7.463 8.290 0.139 0.000 0.411 236 D N 0.432 120.909 120.400 0.128 0.000 2.117 236 D HA -0.267 nan 4.640 nan 0.000 0.197 236 D C 1.960 178.344 176.300 0.140 0.000 0.987 236 D CA 4.123 58.184 54.000 0.101 0.000 0.829 236 D CB -1.038 39.813 40.800 0.086 0.000 0.961 236 D HN 0.232 8.672 8.370 0.116 0.000 0.460 237 W N 1.056 122.395 121.300 0.065 0.000 2.355 237 W HA -0.302 nan 4.660 nan 0.000 0.309 237 W C 1.913 178.453 176.519 0.035 0.000 1.206 237 W CA 3.390 60.788 57.345 0.088 0.000 1.284 237 W CB 0.047 29.659 29.460 0.252 0.000 1.145 237 W HN -0.340 8.084 8.180 0.405 0.000 0.502 238 I N -1.030 119.643 120.570 0.172 0.000 2.179 238 I HA -0.673 nan 4.170 nan 0.000 0.242 238 I C 1.955 177.907 176.117 -0.275 0.000 1.088 238 I CA 4.524 65.754 61.300 -0.116 0.000 1.357 238 I CB -0.058 37.992 38.000 0.082 0.000 1.051 238 I HN 0.200 8.668 8.210 0.430 0.000 0.409 239 L N -1.701 119.435 121.223 -0.145 0.000 2.109 239 L HA -0.427 nan 4.340 nan 0.000 0.207 239 L C 2.434 179.185 176.870 -0.198 0.000 1.086 239 L CA 2.926 57.669 54.840 -0.162 0.000 0.760 239 L CB -0.469 41.546 42.059 -0.074 0.000 0.910 239 L HN -0.032 8.172 8.230 -0.044 0.000 0.437 240 E N -1.406 118.681 120.200 -0.189 0.000 2.077 240 E HA -0.259 nan 4.350 nan 0.000 0.193 240 E C 3.275 179.703 176.600 -0.286 0.000 0.989 240 E CA 2.628 58.913 56.400 -0.191 0.000 0.800 240 E CB -0.587 29.023 29.700 -0.151 0.000 0.746 240 E HN -0.057 8.217 8.360 -0.143 0.000 0.452 241 K N -2.364 117.748 120.400 -0.479 0.000 2.228 241 K HA -0.061 nan 4.320 nan 0.000 0.202 241 K C 1.594 177.872 176.600 -0.536 0.000 1.051 241 K CA 1.654 57.617 56.287 -0.541 0.000 0.960 241 K CB 0.202 32.172 32.500 -0.883 0.000 0.743 241 K HN 0.125 8.039 8.250 -0.559 0.000 0.458 242 T N -8.466 105.670 114.554 -0.697 0.000 3.107 242 T HA 0.170 nan 4.350 nan 0.000 0.249 242 T C -0.077 174.422 174.700 -0.335 0.000 1.096 242 T CA -0.669 60.869 62.100 -0.938 0.000 1.012 242 T CB 0.164 68.252 68.868 -1.299 0.000 0.977 242 T HN -0.504 7.362 8.240 -0.623 0.000 0.527 243 Q N 2.244 121.926 119.800 -0.197 0.000 2.392 243 Q HA -0.124 nan 4.340 nan 0.000 0.262 243 Q C -0.178 175.829 176.000 0.012 0.000 1.003 243 Q CA 0.160 55.917 55.803 -0.077 0.000 0.888 243 Q CB 0.567 29.261 28.738 -0.073 0.000 1.260 243 Q HN -0.812 7.264 8.270 -0.230 0.056 0.435 244 S N 2.440 118.163 115.700 0.038 0.000 2.554 244 S HA -0.172 nan 4.470 nan 0.000 0.290 244 S C -0.070 174.555 174.600 0.042 0.000 1.309 244 S CA 0.500 58.735 58.200 0.059 0.000 1.047 244 S CB 0.578 63.804 63.200 0.043 0.000 0.828 244 S HN -0.125 8.202 8.310 0.029 0.000 0.509 245 S N 0.000 115.729 115.700 0.049 0.000 2.498 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S CA 0.000 58.220 58.200 0.033 0.000 1.107 245 S CB 0.000 63.219 63.200 0.032 0.000 0.593 245 S HN 0.000 8.345 8.310 0.058 0.000 0.517