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 1p1c_1_A DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.262 176.300 -0.064 0.000 0.893 43 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 43 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 44 W N 3.746 125.047 121.300 0.002 0.000 2.595 44 W HA -0.051 4.375 4.660 -0.390 0.000 0.257 44 W C 0.681 177.194 176.519 -0.010 0.000 1.267 44 W CA 1.111 58.453 57.345 -0.005 0.000 1.300 44 W CB -0.054 29.408 29.460 0.004 0.000 1.120 44 W HN 0.588 nan 8.180 nan 0.000 0.618 45 E N 1.059 120.780 120.200 -0.798 0.000 2.478 45 E HA -0.055 4.067 4.350 -0.381 0.000 0.194 45 E C 1.561 177.983 176.600 -0.296 0.000 1.045 45 E CA 0.890 56.864 56.400 -0.709 0.000 0.868 45 E CB -1.063 28.074 29.700 -0.939 0.000 0.885 45 E HN 0.031 nan 8.360 nan 0.000 0.505 46 T N 2.631 117.016 114.554 -0.282 0.000 2.624 46 T HA -0.168 3.954 4.350 -0.381 0.000 0.266 46 T C -0.861 173.567 174.700 -0.453 0.000 1.050 46 T CA 2.513 64.402 62.100 -0.353 0.000 1.163 46 T CB -1.263 67.407 68.868 -0.330 0.000 0.861 46 T HN 0.255 nan 8.240 nan 0.000 0.443 47 P HA -0.099 nan 4.420 nan 0.000 0.216 47 P C 1.164 178.477 177.300 0.022 0.000 1.150 47 P CA 1.118 64.149 63.100 -0.114 0.000 0.837 47 P CB -0.176 31.532 31.700 0.012 0.000 0.786 48 Y N -0.751 119.485 120.300 -0.107 0.000 2.200 48 Y HA -0.162 4.160 4.550 -0.381 0.000 0.290 48 Y C 2.204 178.071 175.900 -0.056 0.000 1.137 48 Y CA 1.135 59.195 58.100 -0.067 0.000 1.163 48 Y CB -0.371 38.024 38.460 -0.107 0.000 0.988 48 Y HN -0.228 nan 8.280 nan 0.000 0.518 49 M N -0.330 119.155 119.600 -0.193 0.000 2.213 49 M HA -0.229 4.023 4.480 -0.381 0.000 0.263 49 M C 1.796 178.072 176.300 -0.041 0.000 1.062 49 M CA 1.712 56.881 55.300 -0.219 0.000 1.105 49 M CB -1.403 31.111 32.600 -0.143 0.000 1.385 49 M HN 0.518 nan 8.290 nan 0.000 0.417 50 H N -1.657 117.339 119.070 -0.124 0.000 2.428 50 H HA -0.040 4.288 4.556 -0.381 0.000 0.296 50 H C 2.370 177.650 175.328 -0.081 0.000 1.062 50 H CA 1.137 57.140 56.048 -0.075 0.000 1.350 50 H CB 0.323 30.067 29.762 -0.029 0.000 1.403 50 H HN 0.339 nan 8.280 nan 0.000 0.533 51 S N 0.648 116.367 115.700 0.032 0.000 2.368 51 S HA -0.099 4.143 4.470 -0.381 0.000 0.224 51 S C 2.114 176.665 174.600 -0.082 0.000 1.029 51 S CA 0.712 58.908 58.200 -0.008 0.000 0.988 51 S CB -0.181 63.041 63.200 0.037 0.000 0.838 51 S HN 0.278 nan 8.310 nan 0.000 0.462 52 L N 1.053 122.157 121.223 -0.200 0.000 2.072 52 L HA 0.039 4.151 4.340 -0.381 0.000 0.205 52 L C 3.031 179.840 176.870 -0.101 0.000 1.079 52 L CA 1.115 55.841 54.840 -0.190 0.000 0.752 52 L CB -0.764 41.107 42.059 -0.313 0.000 0.906 52 L HN 0.398 nan 8.230 nan 0.000 0.436 53 A N 0.248 123.017 122.820 -0.085 0.000 1.933 53 A HA -0.150 3.942 4.320 -0.381 0.000 0.218 53 A C 2.509 180.058 177.584 -0.058 0.000 1.175 53 A CA 1.804 53.805 52.037 -0.059 0.000 0.628 53 A CB -0.624 18.343 19.000 -0.055 0.000 0.814 53 A HN 0.398 nan 8.150 nan 0.000 0.444 54 A N -0.459 122.330 122.820 -0.051 0.000 1.968 54 A HA 0.307 4.398 4.320 -0.381 0.000 0.217 54 A C 2.440 180.005 177.584 -0.033 0.000 1.169 54 A CA 1.653 53.664 52.037 -0.042 0.000 0.638 54 A CB -0.801 18.183 19.000 -0.027 0.000 0.812 54 A HN 0.937 nan 8.150 nan 0.000 0.446 55 A N -0.019 122.782 122.820 -0.030 0.000 1.898 55 A HA 0.226 4.317 4.320 -0.381 0.000 0.216 55 A C 2.439 180.017 177.584 -0.011 0.000 1.181 55 A CA 1.822 53.847 52.037 -0.019 0.000 0.620 55 A CB -0.902 18.086 19.000 -0.020 0.000 0.819 55 A HN 0.994 nan 8.150 nan 0.000 0.442 56 A N -0.655 122.158 122.820 -0.011 0.000 2.014 56 A HA 0.329 4.421 4.320 -0.381 0.000 0.218 56 A C 2.143 179.721 177.584 -0.011 0.000 1.163 56 A CA 1.606 53.646 52.037 0.005 0.000 0.652 56 A CB -0.531 18.476 19.000 0.013 0.000 0.808 56 A HN 1.023 nan 8.150 nan 0.000 0.449 57 A N 0.026 122.824 122.820 -0.036 0.000 2.308 57 A HA 0.245 4.337 4.320 -0.381 0.000 0.217 57 A C 2.004 179.560 177.584 -0.047 0.000 1.216 57 A CA 1.001 53.003 52.037 -0.058 0.000 0.864 57 A CB -0.604 18.343 19.000 -0.087 0.000 0.902 57 A HN 0.808 nan 8.150 nan 0.000 0.499 58 S N -0.447 115.235 115.700 -0.030 0.000 2.537 58 S HA -0.055 4.187 4.470 -0.381 0.000 0.240 58 S C 1.474 176.061 174.600 -0.023 0.000 0.981 58 S CA 0.651 58.836 58.200 -0.024 0.000 0.948 58 S CB -0.167 63.024 63.200 -0.016 0.000 0.759 58 S HN 0.418 nan 8.310 nan 0.000 0.531 59 R N 0.969 121.455 120.500 -0.022 0.000 2.397 59 R HA 0.378 4.490 4.340 -0.381 0.000 0.241 59 R C 1.601 177.879 176.300 -0.037 0.000 0.914 59 R CA 0.373 56.459 56.100 -0.022 0.000 1.071 59 R CB -0.791 29.503 30.300 -0.009 0.000 1.116 59 R HN 0.524 nan 8.270 nan 0.000 0.524 60 G N 0.408 109.177 108.800 -0.051 0.000 2.598 60 G HA2 -0.144 3.588 3.960 -0.381 0.000 0.269 60 G HA3 -0.144 3.588 3.960 -0.381 0.000 0.269 60 G C 0.583 175.443 174.900 -0.067 0.000 1.289 60 G CA 0.315 45.369 45.100 -0.076 0.000 0.926 60 G HN 0.662 nan 8.290 nan 0.000 0.567 61 G N -0.760 107.994 108.800 -0.077 0.000 2.527 61 G HA2 0.007 3.739 3.960 -0.381 0.000 0.268 61 G HA3 0.007 3.739 3.960 -0.381 0.000 0.268 61 G C 0.321 175.189 174.900 -0.053 0.000 1.175 61 G CA 1.301 46.360 45.100 -0.070 0.000 0.962 61 G HN 1.762 nan 8.290 nan 0.000 0.560 62 R N -0.164 120.292 120.500 -0.074 0.000 2.198 62 R HA 0.573 4.685 4.340 -0.381 0.000 0.339 62 R C -0.388 175.990 176.300 0.130 0.000 1.020 62 R CA -0.390 55.682 56.100 -0.047 0.000 0.864 62 R CB 0.963 31.047 30.300 -0.360 0.000 1.105 62 R HN 0.520 nan 8.270 nan 0.000 0.463 63 V N 6.350 126.383 119.914 0.199 0.000 2.435 63 V HA 0.350 4.241 4.120 -0.381 0.000 0.290 63 V C -0.576 175.676 176.094 0.264 0.000 1.030 63 V CA -0.916 61.506 62.300 0.203 0.000 0.881 63 V CB 1.467 33.333 31.823 0.073 0.000 0.983 63 V HN 0.611 nan 8.190 nan 0.000 0.445 64 L N 4.421 125.641 121.223 -0.006 0.000 2.296 64 L HA 0.661 4.772 4.340 -0.381 0.000 0.286 64 L C -0.299 176.558 176.870 -0.022 0.000 1.023 64 L CA 0.142 54.850 54.840 -0.219 0.000 0.812 64 L CB 1.461 42.865 42.059 -1.092 0.000 1.223 64 L HN 0.823 nan 8.230 nan 0.000 0.421 65 E N 4.045 124.290 120.200 0.074 0.000 2.165 65 E HA 0.469 4.590 4.350 -0.381 0.000 0.266 65 E C -1.669 174.903 176.600 -0.048 0.000 0.889 65 E CA -0.824 55.602 56.400 0.042 0.000 0.756 65 E CB 1.745 31.540 29.700 0.157 0.000 1.131 65 E HN 0.548 nan 8.360 nan 0.000 0.411 66 V N 4.521 124.335 119.914 -0.166 0.000 2.320 66 V HA 0.610 4.502 4.120 -0.381 0.000 0.265 66 V C 0.329 176.239 176.094 -0.308 0.000 1.048 66 V CA 0.390 62.539 62.300 -0.251 0.000 0.865 66 V CB 0.514 32.051 31.823 -0.476 0.000 1.043 66 V HN 0.910 nan 8.190 nan 0.000 0.474 67 G N 3.968 112.661 108.800 -0.178 0.000 3.380 67 G HA2 -0.188 3.543 3.960 -0.381 0.000 0.685 67 G HA3 -0.188 3.543 3.960 -0.381 0.000 0.685 67 G C -0.355 174.485 174.900 -0.100 0.000 1.136 67 G CA -0.109 44.878 45.100 -0.189 0.000 1.011 67 G HN 0.612 nan 8.290 nan 0.000 0.471 68 F N 2.778 122.596 119.950 -0.221 0.000 2.179 68 F HA 0.309 4.608 4.527 -0.380 0.000 0.292 68 F C 2.370 178.015 175.800 -0.257 0.000 1.089 68 F CA 2.437 60.277 58.000 -0.267 0.000 1.295 68 F CB 0.031 38.868 39.000 -0.270 0.000 1.041 68 F HN 1.550 nan 8.300 nan 0.000 0.487 69 G N 1.038 109.719 108.800 -0.199 0.000 2.646 69 G HA2 -0.389 3.343 3.960 -0.381 0.000 0.324 69 G HA3 -0.389 3.343 3.960 -0.381 0.000 0.324 69 G C 0.671 175.318 174.900 -0.422 0.000 1.195 69 G CA 0.745 45.682 45.100 -0.271 0.000 0.976 69 G HN 0.262 nan 8.290 nan 0.000 0.546 70 M N 1.721 121.028 119.600 -0.488 0.000 2.412 70 M HA 0.539 4.790 4.480 -0.381 0.000 0.315 70 M C 1.640 177.555 176.300 -0.642 0.000 1.092 70 M CA 0.599 55.620 55.300 -0.465 0.000 0.974 70 M CB -0.367 32.076 32.600 -0.262 0.000 1.437 70 M HN 2.087 nan 8.290 nan 0.000 0.524 71 A N 0.418 122.610 122.820 -1.046 0.000 2.826 71 A HA -0.229 3.863 4.320 -0.381 0.000 0.274 71 A C 1.298 178.657 177.584 -0.375 0.000 1.443 71 A CA 1.014 52.446 52.037 -1.009 0.000 0.833 71 A CB -2.484 15.696 19.000 -1.367 0.000 1.023 71 A HN 0.499 nan 8.150 nan 0.000 0.600 72 I N -1.275 119.139 120.570 -0.260 0.000 2.286 72 I HA -0.099 3.843 4.170 -0.381 0.000 0.245 72 I C 2.603 178.739 176.117 0.033 0.000 1.104 72 I CA 1.739 63.002 61.300 -0.063 0.000 1.397 72 I CB -0.166 37.780 38.000 -0.090 0.000 1.072 72 I HN 0.554 nan 8.210 nan 0.000 0.417 73 A N 0.066 122.853 122.820 -0.056 0.000 1.930 73 A HA 0.052 4.144 4.320 -0.381 0.000 0.215 73 A C 2.465 180.068 177.584 0.031 0.000 1.176 73 A CA 1.210 53.238 52.037 -0.016 0.000 0.632 73 A CB -0.814 18.134 19.000 -0.087 0.000 0.819 73 A HN 0.361 nan 8.150 nan 0.000 0.445 74 A N -0.154 122.676 122.820 0.017 0.000 1.902 74 A HA -0.091 4.001 4.320 -0.381 0.000 0.217 74 A C 2.410 180.293 177.584 0.499 0.000 1.181 74 A CA 2.129 54.330 52.037 0.272 0.000 0.623 74 A CB -0.853 18.104 19.000 -0.073 0.000 0.818 74 A HN 0.439 nan 8.150 nan 0.000 0.443 75 S N -0.733 115.197 115.700 0.382 0.000 2.383 75 S HA -0.136 4.105 4.470 -0.381 0.000 0.227 75 S C 2.079 176.775 174.600 0.160 0.000 1.026 75 S CA 1.510 59.953 58.200 0.406 0.000 0.981 75 S CB -0.283 63.105 63.200 0.312 0.000 0.818 75 S HN 0.617 nan 8.310 nan 0.000 0.472 76 R N 1.754 122.267 120.500 0.022 0.000 2.090 76 R HA 0.059 4.171 4.340 -0.381 0.000 0.228 76 R C 1.898 178.161 176.300 -0.062 0.000 1.110 76 R CA 1.184 57.196 56.100 -0.147 0.000 0.973 76 R CB -1.124 28.969 30.300 -0.346 0.000 0.869 76 R HN 0.257 nan 8.270 nan 0.000 0.440 77 V N 1.066 120.972 119.914 -0.014 0.000 2.295 77 V HA -0.234 3.658 4.120 -0.381 0.000 0.246 77 V C 2.110 178.163 176.094 -0.068 0.000 1.049 77 V CA 1.882 64.126 62.300 -0.094 0.000 1.024 77 V CB -0.519 31.162 31.823 -0.235 0.000 0.648 77 V HN 0.382 nan 8.190 nan 0.000 0.447 78 Q N -0.447 119.397 119.800 0.073 0.000 2.439 78 Q HA -0.196 3.916 4.340 -0.381 0.000 0.211 78 Q C 1.956 178.065 176.000 0.181 0.000 0.978 78 Q CA 1.100 57.016 55.803 0.189 0.000 0.897 78 Q CB -0.200 28.655 28.738 0.195 0.000 0.956 78 Q HN 0.680 nan 8.270 nan 0.000 0.483 79 Q N -0.835 119.012 119.800 0.078 0.000 2.320 79 Q HA 0.237 4.349 4.340 -0.381 0.000 0.201 79 Q C -0.226 175.804 176.000 0.049 0.000 0.910 79 Q CA -0.219 55.615 55.803 0.052 0.000 0.946 79 Q CB 0.665 29.395 28.738 -0.014 0.000 1.062 79 Q HN 0.193 nan 8.270 nan 0.000 0.503 80 A N 0.842 123.681 122.820 0.031 0.000 2.281 80 A HA 0.491 4.582 4.320 -0.381 0.000 0.329 80 A C -2.167 175.378 177.584 -0.065 0.000 1.122 80 A CA -1.545 50.475 52.037 -0.028 0.000 0.850 80 A CB 0.285 19.237 19.000 -0.079 0.000 1.207 80 A HN 0.015 nan 8.150 nan 0.000 0.495 81 P HA 0.069 nan 4.420 nan 0.000 0.285 81 P C -0.080 177.087 177.300 -0.222 0.000 1.521 81 P CA 0.021 63.069 63.100 -0.086 0.000 0.792 81 P CB -0.593 31.084 31.700 -0.038 0.000 1.613 82 I N 1.379 121.707 120.570 -0.402 0.000 3.112 82 I HA -0.092 3.850 4.170 -0.381 0.000 0.284 82 I C 1.989 177.814 176.117 -0.487 0.000 1.227 82 I CA 0.598 61.654 61.300 -0.406 0.000 1.369 82 I CB 0.485 38.253 38.000 -0.388 0.000 1.376 82 I HN 0.026 nan 8.210 nan 0.000 0.608 83 K N 2.150 122.426 120.400 -0.206 0.000 2.367 83 K HA 0.323 4.414 4.320 -0.381 0.000 0.198 83 K C -0.080 176.556 176.600 0.061 0.000 1.132 83 K CA 0.166 56.414 56.287 -0.064 0.000 0.941 83 K CB 0.438 32.923 32.500 -0.025 0.000 1.052 83 K HN 0.578 nan 8.250 nan 0.000 0.507 84 E N -0.005 120.261 120.200 0.110 0.000 2.356 84 E HA 0.226 4.347 4.350 -0.381 0.000 0.275 84 E C -1.804 175.050 176.600 0.423 0.000 0.904 84 E CA -0.766 55.815 56.400 0.301 0.000 0.757 84 E CB 2.253 32.191 29.700 0.396 0.000 1.232 84 E HN 0.262 nan 8.360 nan 0.000 0.442 85 H N 2.068 121.394 119.070 0.427 0.000 2.991 85 H HA 0.236 4.563 4.556 -0.382 0.000 0.304 85 H C -1.488 174.171 175.328 0.551 0.000 1.040 85 H CA -0.864 55.442 56.048 0.430 0.000 1.410 85 H CB 0.672 30.632 29.762 0.331 0.000 1.529 85 H HN 0.357 nan 8.280 nan 0.000 0.509 86 W N 6.301 127.789 121.300 0.313 0.000 2.391 86 W HA 0.351 4.782 4.660 -0.381 0.000 0.311 86 W C -0.456 176.092 176.519 0.048 0.000 1.087 86 W CA -0.964 56.495 57.345 0.189 0.000 1.209 86 W CB 0.610 30.270 29.460 0.333 0.000 1.273 86 W HN 0.457 nan 8.180 nan 0.000 0.482 87 I N 3.813 124.473 120.570 0.149 0.000 2.499 87 I HA 0.567 4.509 4.170 -0.381 0.000 0.288 87 I C -1.267 174.890 176.117 0.065 0.000 1.048 87 I CA -1.076 60.250 61.300 0.044 0.000 1.062 87 I CB 1.032 38.970 38.000 -0.104 0.000 1.238 87 I HN 0.309 nan 8.210 nan 0.000 0.426 88 I N 5.932 126.539 120.570 0.061 0.000 2.396 88 I HA 0.553 4.495 4.170 -0.381 0.000 0.292 88 I C -0.411 175.725 176.117 0.032 0.000 0.999 88 I CA -0.303 61.036 61.300 0.065 0.000 1.310 88 I CB 1.424 39.477 38.000 0.087 0.000 1.404 88 I HN 0.627 nan 8.210 nan 0.000 0.496 89 E N 4.550 124.773 120.200 0.039 0.000 2.291 89 E HA 0.271 4.392 4.350 -0.381 0.000 0.276 89 E C -0.066 176.512 176.600 -0.037 0.000 0.896 89 E CA -0.794 55.624 56.400 0.029 0.000 0.774 89 E CB 1.397 31.177 29.700 0.132 0.000 1.227 89 E HN 0.702 nan 8.360 nan 0.000 0.413 90 C N 3.354 122.614 119.300 -0.067 0.000 2.507 90 C HA 0.347 4.578 4.460 -0.381 0.000 0.280 90 C C 1.051 176.005 174.990 -0.061 0.000 1.345 90 C CA -0.329 58.632 59.018 -0.094 0.000 1.736 90 C CB -0.654 27.018 27.740 -0.113 0.000 2.060 90 C HN 0.691 nan 8.230 nan 0.000 0.498 91 N N 1.922 120.616 118.700 -0.011 0.000 2.513 91 N HA -0.018 4.493 4.740 -0.381 0.000 0.268 91 N C 0.246 175.791 175.510 0.059 0.000 1.180 91 N CA 0.497 53.564 53.050 0.028 0.000 0.948 91 N CB 0.795 39.316 38.487 0.056 0.000 1.083 91 N HN 0.435 nan 8.380 nan 0.000 0.455 92 D N 2.965 123.393 120.400 0.045 0.000 2.117 92 D HA -0.058 4.354 4.640 -0.381 0.000 0.198 92 D C 1.740 178.102 176.300 0.104 0.000 0.982 92 D CA 1.651 55.694 54.000 0.073 0.000 0.828 92 D CB -0.262 40.560 40.800 0.037 0.000 0.967 92 D HN 0.763 nan 8.370 nan 0.000 0.464 93 G N -0.007 108.837 108.800 0.073 0.000 2.421 93 G HA2 -0.193 3.539 3.960 -0.381 0.000 0.216 93 G HA3 -0.193 3.539 3.960 -0.381 0.000 0.216 93 G C 1.813 176.757 174.900 0.074 0.000 1.171 93 G CA 1.138 46.276 45.100 0.063 0.000 0.775 93 G HN 0.301 nan 8.290 nan 0.000 0.543 94 V N 0.288 120.257 119.914 0.093 0.000 2.427 94 V HA -0.077 3.815 4.120 -0.381 0.000 0.248 94 V C 2.315 178.452 176.094 0.073 0.000 1.051 94 V CA 1.561 63.932 62.300 0.119 0.000 1.048 94 V CB -0.678 31.231 31.823 0.143 0.000 0.666 94 V HN 0.375 nan 8.190 nan 0.000 0.456 95 F N 0.842 120.755 119.950 -0.062 0.000 2.171 95 F HA -0.223 4.075 4.527 -0.382 0.000 0.300 95 F C 2.571 178.296 175.800 -0.125 0.000 1.090 95 F CA 1.761 59.683 58.000 -0.131 0.000 1.293 95 F CB -0.064 38.878 39.000 -0.096 0.000 1.013 95 F HN 0.145 nan 8.300 nan 0.000 0.486 96 Q N -0.111 119.655 119.800 -0.056 0.000 2.124 96 Q HA -0.194 3.918 4.340 -0.381 0.000 0.202 96 Q C 2.246 178.154 176.000 -0.152 0.000 0.977 96 Q CA 1.549 57.287 55.803 -0.107 0.000 0.850 96 Q CB -0.197 28.541 28.738 0.000 0.000 0.901 96 Q HN 0.485 nan 8.270 nan 0.000 0.429 97 R N 0.094 120.537 120.500 -0.094 0.000 2.093 97 R HA -0.070 4.041 4.340 -0.381 0.000 0.224 97 R C 2.270 178.487 176.300 -0.138 0.000 1.101 97 R CA 0.619 56.711 56.100 -0.012 0.000 0.979 97 R CB -0.349 30.030 30.300 0.132 0.000 0.877 97 R HN 0.159 nan 8.270 nan 0.000 0.441 98 L N 1.789 122.685 121.223 -0.545 0.000 2.131 98 L HA -0.172 3.939 4.340 -0.381 0.000 0.210 98 L C 1.922 178.466 176.870 -0.544 0.000 1.092 98 L CA 1.752 55.931 54.840 -1.100 0.000 0.759 98 L CB -0.398 40.847 42.059 -1.356 0.000 0.903 98 L HN 0.137 nan 8.230 nan 0.000 0.435 99 Q N -0.910 118.565 119.800 -0.542 0.000 2.083 99 Q HA -0.193 3.919 4.340 -0.381 0.000 0.198 99 Q C 2.022 177.924 176.000 -0.165 0.000 0.969 99 Q CA 1.583 57.150 55.803 -0.393 0.000 0.838 99 Q CB -0.217 28.257 28.738 -0.439 0.000 0.900 99 Q HN 0.655 nan 8.270 nan 0.000 0.436 100 N N 0.151 118.796 118.700 -0.093 0.000 2.171 100 N HA -0.190 4.322 4.740 -0.381 0.000 0.184 100 N C 1.352 176.903 175.510 0.068 0.000 1.021 100 N CA 1.090 54.134 53.050 -0.010 0.000 0.854 100 N CB -0.222 38.276 38.487 0.018 0.000 0.994 100 N HN 0.338 nan 8.380 nan 0.000 0.426 101 W N 1.247 122.497 121.300 -0.084 0.000 2.358 101 W HA -0.072 4.362 4.660 -0.378 0.000 0.303 101 W C 2.192 178.690 176.519 -0.035 0.000 1.208 101 W CA 2.100 59.442 57.345 -0.005 0.000 1.274 101 W CB -0.554 28.989 29.460 0.138 0.000 1.138 101 W HN 0.156 nan 8.180 nan 0.000 0.515 102 A N 0.244 123.125 122.820 0.100 0.000 1.892 102 A HA -0.233 3.858 4.320 -0.381 0.000 0.218 102 A C 1.868 179.325 177.584 -0.212 0.000 1.188 102 A CA 1.869 53.832 52.037 -0.123 0.000 0.631 102 A CB -1.173 17.804 19.000 -0.039 0.000 0.822 102 A HN 0.318 nan 8.150 nan 0.000 0.447 103 L N -0.076 121.064 121.223 -0.139 0.000 2.261 103 L HA -0.146 3.965 4.340 -0.381 0.000 0.216 103 L C 1.835 178.613 176.870 -0.153 0.000 1.114 103 L CA 1.934 56.699 54.840 -0.124 0.000 0.777 103 L CB -0.742 41.266 42.059 -0.085 0.000 0.910 103 L HN 0.533 nan 8.230 nan 0.000 0.440 104 K N -1.616 118.653 120.400 -0.217 0.000 2.358 104 K HA 0.155 4.246 4.320 -0.381 0.000 0.200 104 K C 0.288 176.701 176.600 -0.312 0.000 1.030 104 K CA -0.313 55.839 56.287 -0.224 0.000 1.097 104 K CB 0.579 32.967 32.500 -0.186 0.000 0.862 104 K HN 0.173 nan 8.250 nan 0.000 0.534 105 Q N 1.436 120.990 119.800 -0.409 0.000 2.306 105 Q HA 0.139 4.251 4.340 -0.381 0.000 0.241 105 Q C -1.563 174.273 176.000 -0.273 0.000 0.948 105 Q CA -1.884 53.664 55.803 -0.425 0.000 0.886 105 Q CB 0.604 29.008 28.738 -0.557 0.000 1.227 105 Q HN -0.050 nan 8.270 nan 0.000 0.457 106 P HA -0.033 nan 4.420 nan 0.000 0.219 106 P C -0.437 176.643 177.300 -0.368 0.000 1.154 106 P CA 1.139 64.019 63.100 -0.366 0.000 0.826 106 P CB 0.291 31.683 31.700 -0.514 0.000 0.795 107 H N -0.533 118.513 119.070 -0.039 0.000 2.479 107 H HA 0.280 4.608 4.556 -0.381 0.000 0.335 107 H C 0.597 175.944 175.328 0.032 0.000 1.142 107 H CA -0.941 55.112 56.048 0.010 0.000 1.234 107 H CB 1.016 30.802 29.762 0.039 0.000 1.503 107 H HN -0.188 nan 8.280 nan 0.000 0.510 108 K N 2.488 122.995 120.400 0.177 0.000 2.491 108 K HA 0.062 4.154 4.320 -0.381 0.000 0.279 108 K C -0.700 176.007 176.600 0.178 0.000 1.026 108 K CA 0.080 56.441 56.287 0.123 0.000 1.070 108 K CB 0.182 32.750 32.500 0.115 0.000 0.887 108 K HN 0.460 nan 8.250 nan 0.000 0.481 109 V N 4.141 124.112 119.914 0.096 0.000 2.588 109 V HA 0.486 4.377 4.120 -0.381 0.000 0.304 109 V C -1.001 175.057 176.094 -0.060 0.000 1.042 109 V CA -0.827 61.538 62.300 0.109 0.000 0.877 109 V CB 1.764 33.670 31.823 0.139 0.000 0.996 109 V HN 0.475 nan 8.190 nan 0.000 0.425 110 V N 6.774 126.564 119.914 -0.208 0.000 2.313 110 V HA 0.763 4.655 4.120 -0.381 0.000 0.278 110 V C -2.561 173.397 176.094 -0.225 0.000 1.017 110 V CA -1.951 60.119 62.300 -0.382 0.000 0.823 110 V CB 1.381 32.653 31.823 -0.918 0.000 1.010 110 V HN 0.908 nan 8.190 nan 0.000 0.443 111 P HA 0.418 nan 4.420 nan 0.000 0.281 111 P C -1.195 176.217 177.300 0.187 0.000 1.252 111 P CA -0.295 62.829 63.100 0.039 0.000 0.778 111 P CB 1.483 33.122 31.700 -0.103 0.000 0.895 112 L N 3.313 124.656 121.223 0.200 0.000 2.356 112 L HA 0.453 4.564 4.340 -0.381 0.000 0.277 112 L C 0.468 177.304 176.870 -0.057 0.000 0.996 112 L CA -0.516 54.369 54.840 0.075 0.000 0.822 112 L CB 1.513 43.627 42.059 0.092 0.000 1.256 112 L HN 0.329 nan 8.230 nan 0.000 0.413 113 K N 2.199 122.358 120.400 -0.401 0.000 2.183 113 K HA 0.752 4.844 4.320 -0.381 0.000 0.274 113 K C -0.102 176.291 176.600 -0.344 0.000 1.009 113 K CA 0.030 55.894 56.287 -0.704 0.000 0.888 113 K CB 1.182 32.828 32.500 -1.423 0.000 1.078 113 K HN 0.805 nan 8.250 nan 0.000 0.459 114 G N 2.302 110.954 108.800 -0.246 0.000 2.353 114 G HA2 -0.008 3.724 3.960 -0.381 0.000 0.424 114 G HA3 -0.008 3.724 3.960 -0.381 0.000 0.424 114 G C -1.310 173.525 174.900 -0.108 0.000 1.320 114 G CA -1.067 43.939 45.100 -0.158 0.000 0.995 114 G HN 0.527 nan 8.290 nan 0.000 0.580 115 L N 1.154 122.305 121.223 -0.120 0.000 2.452 115 L HA 0.245 4.357 4.340 -0.381 0.000 0.267 115 L C 2.200 179.016 176.870 -0.091 0.000 1.188 115 L CA -0.500 54.241 54.840 -0.165 0.000 0.821 115 L CB 0.595 42.501 42.059 -0.256 0.000 1.102 115 L HN 0.880 nan 8.230 nan 0.000 0.470 116 W N 0.867 122.165 121.300 -0.005 0.000 2.425 116 W HA -0.088 4.340 4.660 -0.387 0.000 0.277 116 W C 1.044 177.610 176.519 0.078 0.000 1.231 116 W CA 0.434 57.804 57.345 0.042 0.000 1.248 116 W CB -0.375 29.143 29.460 0.097 0.000 1.117 116 W HN 0.618 nan 8.180 nan 0.000 0.568 117 E N 1.329 121.181 120.200 -0.579 0.000 2.204 117 E HA -0.190 3.932 4.350 -0.381 0.000 0.195 117 E C 1.741 178.291 176.600 -0.083 0.000 0.990 117 E CA 2.237 58.321 56.400 -0.528 0.000 0.821 117 E CB -0.219 29.026 29.700 -0.760 0.000 0.750 117 E HN 0.538 nan 8.360 nan 0.000 0.477 118 E N -0.807 119.346 120.200 -0.077 0.000 2.372 118 E HA 0.050 4.172 4.350 -0.381 0.000 0.201 118 E C 1.787 178.399 176.600 0.019 0.000 0.938 118 E CA 0.239 56.626 56.400 -0.021 0.000 0.944 118 E CB 0.495 30.161 29.700 -0.057 0.000 0.937 118 E HN 0.019 nan 8.360 nan 0.000 0.495 119 V N 1.649 121.584 119.914 0.035 0.000 2.379 119 V HA -0.109 3.782 4.120 -0.381 0.000 0.243 119 V C 2.421 178.560 176.094 0.076 0.000 1.035 119 V CA 1.682 64.016 62.300 0.057 0.000 1.035 119 V CB -0.565 31.297 31.823 0.065 0.000 0.673 119 V HN 0.284 nan 8.190 nan 0.000 0.457 120 A N 0.980 123.833 122.820 0.055 0.000 1.917 120 A HA -0.177 3.915 4.320 -0.381 0.000 0.219 120 A C 0.460 177.975 177.584 -0.115 0.000 1.182 120 A CA 2.335 54.289 52.037 -0.137 0.000 0.633 120 A CB -2.037 16.568 19.000 -0.659 0.000 0.819 120 A HN 0.538 nan 8.150 nan 0.000 0.448 121 P HA -0.131 nan 4.420 nan 0.000 0.223 121 P C 1.455 178.819 177.300 0.106 0.000 1.144 121 P CA 1.805 64.997 63.100 0.153 0.000 0.783 121 P CB -0.334 31.476 31.700 0.183 0.000 0.771 122 T N -4.691 109.916 114.554 0.088 0.000 3.067 122 T HA 0.055 4.177 4.350 -0.381 0.000 0.261 122 T C 0.683 175.445 174.700 0.102 0.000 1.110 122 T CA 0.209 62.361 62.100 0.087 0.000 1.113 122 T CB -0.485 68.434 68.868 0.084 0.000 0.917 122 T HN -0.205 nan 8.240 nan 0.000 0.499 123 L N 3.566 124.871 121.223 0.136 0.000 2.349 123 L HA 0.503 4.614 4.340 -0.381 0.000 0.275 123 L C -2.025 174.878 176.870 0.054 0.000 1.115 123 L CA -2.765 52.167 54.840 0.153 0.000 0.820 123 L CB 0.597 42.851 42.059 0.326 0.000 1.135 123 L HN 0.116 nan 8.230 nan 0.000 0.445 124 P HA 0.167 nan 4.420 nan 0.000 0.276 124 P C -0.834 176.438 177.300 -0.047 0.000 1.244 124 P CA -0.671 62.355 63.100 -0.122 0.000 0.801 124 P CB 0.745 32.284 31.700 -0.268 0.000 1.006 125 D N 0.217 120.608 120.400 -0.016 0.000 2.419 125 D HA 0.243 4.655 4.640 -0.381 0.000 0.236 125 D C 1.326 177.621 176.300 -0.008 0.000 1.165 125 D CA 1.232 55.232 54.000 -0.000 0.000 0.882 125 D CB -0.404 40.385 40.800 -0.018 0.000 1.201 125 D HN 0.659 nan 8.370 nan 0.000 0.443 126 G N 0.793 109.583 108.800 -0.016 0.000 2.421 126 G HA2 -0.345 3.387 3.960 -0.381 0.000 0.300 126 G HA3 -0.345 3.387 3.960 -0.381 0.000 0.300 126 G C 0.654 175.520 174.900 -0.056 0.000 0.974 126 G CA 0.891 45.969 45.100 -0.038 0.000 1.062 126 G HN 0.651 nan 8.290 nan 0.000 0.514 127 H N -1.321 117.590 119.070 -0.265 0.000 2.595 127 H HA 0.449 4.776 4.556 -0.381 0.000 0.265 127 H C 0.558 175.299 175.328 -0.977 0.000 0.953 127 H CA 0.115 55.771 56.048 -0.654 0.000 1.197 127 H CB 0.223 29.441 29.762 -0.908 0.000 1.438 127 H HN 0.398 nan 8.280 nan 0.000 0.531 128 F N -0.785 119.075 119.950 -0.149 0.000 2.546 128 F HA 0.239 4.539 4.527 -0.378 0.000 0.320 128 F C 0.873 176.609 175.800 -0.108 0.000 1.076 128 F CA -0.916 56.978 58.000 -0.176 0.000 0.928 128 F CB 1.928 40.861 39.000 -0.111 0.000 1.189 128 F HN -0.107 nan 8.300 nan 0.000 0.465 129 D N 0.478 120.912 120.400 0.056 0.000 2.249 129 D HA 0.233 4.645 4.640 -0.381 0.000 0.205 129 D C 0.664 177.005 176.300 0.067 0.000 0.962 129 D CA 0.816 54.830 54.000 0.022 0.000 0.860 129 D CB 0.378 41.167 40.800 -0.018 0.000 0.955 129 D HN 0.640 nan 8.370 nan 0.000 0.505 130 G N -0.449 108.419 108.800 0.114 0.000 2.704 130 G HA2 0.644 4.375 3.960 -0.381 0.000 0.293 130 G HA3 0.644 4.375 3.960 -0.381 0.000 0.293 130 G C -1.593 173.373 174.900 0.110 0.000 1.421 130 G CA -0.644 44.516 45.100 0.099 0.000 0.870 130 G HN 0.015 nan 8.290 nan 0.000 0.492 131 I N 0.697 121.331 120.570 0.106 0.000 2.569 131 I HA 0.372 4.314 4.170 -0.381 0.000 0.290 131 I C -1.392 174.801 176.117 0.128 0.000 1.088 131 I CA -0.889 60.472 61.300 0.101 0.000 1.047 131 I CB 2.447 40.552 38.000 0.174 0.000 1.237 131 I HN 0.374 nan 8.210 nan 0.000 0.421 132 L N 7.549 128.824 121.223 0.088 0.000 2.342 132 L HA 0.444 4.556 4.340 -0.381 0.000 0.276 132 L C -1.738 175.147 176.870 0.025 0.000 0.997 132 L CA -0.422 54.460 54.840 0.069 0.000 0.838 132 L CB 1.010 43.083 42.059 0.024 0.000 1.224 132 L HN 0.491 nan 8.230 nan 0.000 0.416 133 Y N 4.557 124.813 120.300 -0.073 0.000 2.491 133 Y HA 0.525 4.842 4.550 -0.388 0.000 0.334 133 Y C -0.855 174.953 175.900 -0.153 0.000 0.969 133 Y CA -0.349 57.607 58.100 -0.240 0.000 1.241 133 Y CB 0.753 39.008 38.460 -0.342 0.000 1.105 133 Y HN 0.730 nan 8.280 nan 0.000 0.503 134 D N 4.560 124.617 120.400 -0.571 0.000 2.408 134 D HA 0.280 4.691 4.640 -0.381 0.000 0.261 134 D C -0.988 174.962 176.300 -0.584 0.000 1.190 134 D CA 0.034 53.759 54.000 -0.458 0.000 0.910 134 D CB 1.070 41.696 40.800 -0.290 0.000 1.097 134 D HN 0.482 nan 8.370 nan 0.000 0.522 135 T N 1.857 115.988 114.554 -0.704 0.000 2.926 135 T HA 0.511 4.633 4.350 -0.381 0.000 0.289 135 T C -0.881 173.630 174.700 -0.316 0.000 1.054 135 T CA -0.623 61.130 62.100 -0.578 0.000 1.015 135 T CB 0.812 69.269 68.868 -0.686 0.000 1.167 135 T HN 0.255 nan 8.240 nan 0.000 0.526 136 Y N 0.068 120.172 120.300 -0.326 0.000 2.457 136 Y HA 0.791 5.109 4.550 -0.386 0.000 0.333 136 Y C -2.768 172.725 175.900 -0.678 0.000 1.119 136 Y CA -3.004 54.843 58.100 -0.421 0.000 1.143 136 Y CB 0.342 38.610 38.460 -0.320 0.000 1.230 136 Y HN 0.311 nan 8.280 nan 0.000 0.469 137 P HA 0.144 nan 4.420 nan 0.000 0.282 137 P C -0.458 176.609 177.300 -0.389 0.000 1.249 137 P CA -0.379 62.233 63.100 -0.813 0.000 0.806 137 P CB 1.797 32.661 31.700 -1.393 0.000 0.984 138 L N 0.122 121.289 121.223 -0.093 0.000 2.614 138 L HA 0.187 4.299 4.340 -0.381 0.000 0.185 138 L C 0.977 178.045 176.870 0.329 0.000 1.098 138 L CA 1.241 56.157 54.840 0.127 0.000 0.852 138 L CB -1.419 40.700 42.059 0.101 0.000 1.213 138 L HN 0.376 nan 8.230 nan 0.000 0.491 139 S N 0.220 116.089 115.700 0.281 0.000 2.651 139 S HA 0.215 4.457 4.470 -0.381 0.000 0.291 139 S C 0.856 175.674 174.600 0.365 0.000 1.141 139 S CA -0.587 57.772 58.200 0.264 0.000 1.027 139 S CB 1.478 64.770 63.200 0.154 0.000 1.043 139 S HN 0.329 nan 8.310 nan 0.000 0.530 140 E N 1.219 121.542 120.200 0.204 0.000 2.472 140 E HA -0.168 3.954 4.350 -0.381 0.000 0.200 140 E C 0.700 177.428 176.600 0.214 0.000 1.046 140 E CA 0.660 57.156 56.400 0.160 0.000 0.871 140 E CB -0.274 29.424 29.700 -0.002 0.000 0.806 140 E HN 0.836 nan 8.360 nan 0.000 0.533 141 E N 1.529 121.850 120.200 0.201 0.000 2.122 141 E HA -0.071 4.050 4.350 -0.381 0.000 0.190 141 E C 1.453 178.190 176.600 0.230 0.000 0.977 141 E CA 1.474 57.983 56.400 0.182 0.000 0.820 141 E CB -0.313 29.468 29.700 0.135 0.000 0.770 141 E HN 0.360 nan 8.360 nan 0.000 0.462 142 T N -3.229 111.482 114.554 0.263 0.000 3.228 142 T HA 0.091 4.212 4.350 -0.381 0.000 0.278 142 T C 0.924 175.820 174.700 0.326 0.000 1.014 142 T CA -0.719 61.548 62.100 0.279 0.000 0.904 142 T CB -0.491 68.528 68.868 0.252 0.000 1.110 142 T HN 0.224 nan 8.240 nan 0.000 0.541 143 W N 2.470 123.858 121.300 0.147 0.000 2.301 143 W HA -0.229 4.151 4.660 -0.467 0.000 0.325 143 W C 1.244 177.786 176.519 0.039 0.000 1.250 143 W CA 1.486 58.866 57.345 0.059 0.000 1.261 143 W CB -0.261 29.182 29.460 -0.029 0.000 1.157 143 W HN 0.492 nan 8.180 nan 0.000 0.473 144 H N -1.375 117.918 119.070 0.372 0.000 2.551 144 H HA 0.065 4.805 4.556 0.308 0.000 0.271 144 H C 1.529 176.919 175.328 0.104 0.000 0.984 144 H CA 1.549 57.746 56.048 0.248 0.000 1.164 144 H CB 0.199 30.167 29.762 0.344 0.000 1.437 144 H HN 0.178 nan 8.280 nan 0.000 0.550 145 T N -3.124 111.528 114.554 0.163 0.000 3.016 145 T HA -0.057 4.065 4.350 -0.381 0.000 0.271 145 T C 1.610 176.198 174.700 -0.187 0.000 0.968 145 T CA -0.001 62.101 62.100 0.003 0.000 0.891 145 T CB -0.336 68.747 68.868 0.359 0.000 1.149 145 T HN 0.457 nan 8.240 nan 0.000 0.524 146 H N 2.603 121.643 119.070 -0.049 0.000 2.400 146 H HA -0.220 4.103 4.556 -0.389 0.000 0.295 146 H C 2.185 177.479 175.328 -0.057 0.000 1.118 146 H CA 2.026 58.103 56.048 0.048 0.000 1.256 146 H CB -0.467 29.359 29.762 0.106 0.000 1.365 146 H HN 0.495 nan 8.280 nan 0.000 0.502 147 Q N 0.973 120.239 119.800 -0.890 0.000 2.226 147 Q HA -0.156 3.955 4.340 -0.381 0.000 0.204 147 Q C 1.682 177.233 176.000 -0.747 0.000 0.975 147 Q CA 1.498 56.736 55.803 -0.942 0.000 0.866 147 Q CB -0.698 27.449 28.738 -0.985 0.000 0.915 147 Q HN 0.685 nan 8.270 nan 0.000 0.440 148 F N 1.500 121.280 119.950 -0.284 0.000 2.502 148 F HA 0.008 4.291 4.527 -0.407 0.000 0.298 148 F C 1.926 177.633 175.800 -0.154 0.000 1.111 148 F CA 0.195 58.066 58.000 -0.214 0.000 1.445 148 F CB -0.075 38.849 39.000 -0.126 0.000 1.081 148 F HN 0.111 nan 8.300 nan 0.000 0.558 149 N N 0.423 119.156 118.700 0.056 0.000 2.171 149 N HA -0.160 4.351 4.740 -0.381 0.000 0.184 149 N C 1.693 177.181 175.510 -0.037 0.000 1.021 149 N CA 1.011 54.148 53.050 0.144 0.000 0.854 149 N CB -0.654 38.075 38.487 0.404 0.000 0.994 149 N HN 0.265 nan 8.380 nan 0.000 0.426 150 F N 1.685 121.299 119.950 -0.561 0.000 2.163 150 F HA 0.089 4.385 4.527 -0.384 0.000 0.297 150 F C 2.032 177.509 175.800 -0.538 0.000 1.094 150 F CA 0.841 58.211 58.000 -1.051 0.000 1.290 150 F CB -0.238 37.674 39.000 -1.813 0.000 1.017 150 F HN -0.116 nan 8.300 nan 0.000 0.483 151 I N 0.350 120.626 120.570 -0.490 0.000 2.202 151 I HA -0.271 3.670 4.170 -0.381 0.000 0.242 151 I C 2.287 178.258 176.117 -0.242 0.000 1.091 151 I CA 1.431 62.540 61.300 -0.317 0.000 1.368 151 I CB -0.463 37.498 38.000 -0.065 0.000 1.058 151 I HN 0.068 nan 8.210 nan 0.000 0.410 152 K N 0.127 120.407 120.400 -0.199 0.000 2.057 152 K HA -0.087 4.005 4.320 -0.381 0.000 0.206 152 K C 2.058 178.512 176.600 -0.244 0.000 1.050 152 K CA 1.824 57.991 56.287 -0.200 0.000 0.935 152 K CB -0.185 32.233 32.500 -0.136 0.000 0.715 152 K HN 0.296 nan 8.250 nan 0.000 0.439 153 T N -0.111 114.238 114.554 -0.342 0.000 2.937 153 T HA -0.019 4.102 4.350 -0.381 0.000 0.260 153 T C 1.361 175.649 174.700 -0.688 0.000 1.051 153 T CA 0.898 62.695 62.100 -0.505 0.000 1.141 153 T CB -0.029 68.464 68.868 -0.626 0.000 0.879 153 T HN 0.259 nan 8.240 nan 0.000 0.459 154 H N -0.123 118.705 119.070 -0.403 0.000 2.408 154 H HA 0.507 4.834 4.556 -0.381 0.000 0.271 154 H C 2.609 177.635 175.328 -0.503 0.000 0.957 154 H CA 0.590 56.350 56.048 -0.481 0.000 1.170 154 H CB -0.631 28.758 29.762 -0.621 0.000 1.458 154 H HN 0.330 nan 8.280 nan 0.000 0.491 155 A N 1.742 124.169 122.820 -0.656 0.000 1.892 155 A HA -0.205 3.886 4.320 -0.381 0.000 0.218 155 A C 2.239 179.851 177.584 0.046 0.000 1.188 155 A CA 1.688 53.579 52.037 -0.243 0.000 0.631 155 A CB -1.201 17.744 19.000 -0.091 0.000 0.822 155 A HN 0.290 nan 8.150 nan 0.000 0.447 156 F N 1.213 121.052 119.950 -0.185 0.000 1.997 156 F HA -0.310 3.989 4.527 -0.379 0.000 0.296 156 F C 2.799 178.513 175.800 -0.143 0.000 1.160 156 F CA 2.534 60.359 58.000 -0.293 0.000 1.176 156 F CB -0.278 38.435 39.000 -0.478 0.000 0.964 156 F HN 0.346 nan 8.300 nan 0.000 0.484 157 R N 0.279 120.728 120.500 -0.085 0.000 2.112 157 R HA -0.226 3.886 4.340 -0.381 0.000 0.242 157 R C 1.817 178.073 176.300 -0.074 0.000 1.137 157 R CA 1.997 58.027 56.100 -0.118 0.000 0.944 157 R CB -1.399 28.900 30.300 -0.001 0.000 0.857 157 R HN 0.323 nan 8.270 nan 0.000 0.435 158 L N 1.223 122.458 121.223 0.019 0.000 2.549 158 L HA 0.145 4.257 4.340 -0.381 0.000 0.229 158 L C 0.813 177.778 176.870 0.158 0.000 1.158 158 L CA 0.857 55.783 54.840 0.142 0.000 0.842 158 L CB -0.635 41.562 42.059 0.229 0.000 0.952 158 L HN 0.220 nan 8.230 nan 0.000 0.452 159 L N 0.217 121.467 121.223 0.045 0.000 2.292 159 L HA 0.179 4.291 4.340 -0.381 0.000 0.284 159 L C 0.714 177.567 176.870 -0.028 0.000 1.065 159 L CA -0.243 54.629 54.840 0.054 0.000 0.806 159 L CB 1.011 43.125 42.059 0.091 0.000 1.175 159 L HN 0.009 nan 8.230 nan 0.000 0.431 160 K N 3.922 124.315 120.400 -0.011 0.000 2.202 160 K HA 0.271 4.362 4.320 -0.381 0.000 0.264 160 K C -2.284 174.289 176.600 -0.045 0.000 1.010 160 K CA -1.606 54.652 56.287 -0.050 0.000 0.940 160 K CB 0.636 33.100 32.500 -0.060 0.000 0.983 160 K HN 0.255 nan 8.250 nan 0.000 0.475 161 P HA -0.091 nan 4.420 nan 0.000 0.264 161 P C 0.474 177.747 177.300 -0.045 0.000 1.183 161 P CA 0.953 64.012 63.100 -0.067 0.000 0.763 161 P CB 0.428 32.074 31.700 -0.090 0.000 0.807 162 G N 1.957 110.741 108.800 -0.026 0.000 2.234 162 G HA2 -0.211 3.520 3.960 -0.381 0.000 0.260 162 G HA3 -0.211 3.520 3.960 -0.381 0.000 0.260 162 G C 0.710 175.620 174.900 0.017 0.000 0.987 162 G CA -0.056 45.039 45.100 -0.009 0.000 0.625 162 G HN 0.903 nan 8.290 nan 0.000 0.532 163 G N -0.218 108.598 108.800 0.027 0.000 2.559 163 G HA2 0.441 4.173 3.960 -0.381 0.000 0.235 163 G HA3 0.441 4.173 3.960 -0.381 0.000 0.235 163 G C -0.097 174.848 174.900 0.075 0.000 1.266 163 G CA 0.517 45.647 45.100 0.050 0.000 0.847 163 G HN 1.190 nan 8.290 nan 0.000 0.583 164 I N 1.250 121.861 120.570 0.068 0.000 2.404 164 I HA 0.606 4.548 4.170 -0.381 0.000 0.293 164 I C -0.703 175.464 176.117 0.084 0.000 0.992 164 I CA -1.117 60.218 61.300 0.060 0.000 1.149 164 I CB 1.750 39.770 38.000 0.033 0.000 1.315 164 I HN 0.397 nan 8.210 nan 0.000 0.446 165 L N 7.575 128.842 121.223 0.073 0.000 2.333 165 L HA 0.742 4.853 4.340 -0.381 0.000 0.280 165 L C -0.708 176.246 176.870 0.140 0.000 1.004 165 L CA 0.328 55.243 54.840 0.125 0.000 0.820 165 L CB 1.819 43.966 42.059 0.147 0.000 1.247 165 L HN 0.702 nan 8.230 nan 0.000 0.416 166 T N 3.439 118.106 114.554 0.188 0.000 2.901 166 T HA 0.826 4.947 4.350 -0.381 0.000 0.293 166 T C -1.492 173.397 174.700 0.314 0.000 1.084 166 T CA 0.002 62.211 62.100 0.182 0.000 1.008 166 T CB 1.012 69.913 68.868 0.056 0.000 1.170 166 T HN 0.777 nan 8.240 nan 0.000 0.509 167 Y N -0.668 119.728 120.300 0.161 0.000 2.852 167 Y HA 0.644 4.957 4.550 -0.396 0.000 0.350 167 Y C -1.403 174.583 175.900 0.142 0.000 1.272 167 Y CA -1.470 56.721 58.100 0.152 0.000 1.086 167 Y CB 0.256 38.852 38.460 0.226 0.000 1.408 167 Y HN 1.033 nan 8.280 nan 0.000 0.447 168 C N 1.220 120.555 119.300 0.059 0.000 3.302 168 C HA 0.687 4.919 4.460 -0.381 0.000 0.347 168 C C -2.046 172.653 174.990 -0.485 0.000 1.218 168 C CA -0.743 57.996 59.018 -0.465 0.000 1.234 168 C CB 1.609 29.154 27.740 -0.324 0.000 1.551 168 C HN 1.102 nan 8.230 nan 0.000 0.501 169 N N 2.079 120.089 118.700 -1.150 0.000 2.727 169 N HA 0.348 4.859 4.740 -0.381 0.000 0.252 169 N C 0.180 175.212 175.510 -0.797 0.000 1.283 169 N CA -0.453 52.169 53.050 -0.712 0.000 0.782 169 N CB 0.974 39.142 38.487 -0.532 0.000 1.199 169 N HN 0.722 nan 8.380 nan 0.000 0.520 170 L N 1.370 122.383 121.223 -0.351 0.000 2.156 170 L HA 0.050 4.162 4.340 -0.381 0.000 0.208 170 L C 2.071 179.131 176.870 0.317 0.000 1.095 170 L CA 1.475 56.352 54.840 0.062 0.000 0.770 170 L CB -1.015 41.172 42.059 0.213 0.000 0.914 170 L HN 0.425 nan 8.230 nan 0.000 0.439 171 T N -1.854 112.786 114.554 0.143 0.000 2.833 171 T HA -0.170 3.952 4.350 -0.381 0.000 0.269 171 T C 2.150 177.018 174.700 0.281 0.000 1.054 171 T CA 1.570 63.796 62.100 0.211 0.000 1.135 171 T CB -0.109 68.733 68.868 -0.044 0.000 0.869 171 T HN 0.338 nan 8.240 nan 0.000 0.466 172 S N -0.447 115.349 115.700 0.159 0.000 2.356 172 S HA -0.060 4.182 4.470 -0.381 0.000 0.219 172 S C 1.744 176.729 174.600 0.642 0.000 1.036 172 S CA 0.544 58.976 58.200 0.386 0.000 0.965 172 S CB -0.424 62.969 63.200 0.322 0.000 0.864 172 S HN 0.576 nan 8.310 nan 0.000 0.471 173 W N 1.924 123.422 121.300 0.330 0.000 2.358 173 W HA 0.181 4.563 4.660 -0.464 0.000 0.303 173 W C 2.713 179.355 176.519 0.207 0.000 1.208 173 W CA 0.475 57.981 57.345 0.268 0.000 1.274 173 W CB -1.658 27.982 29.460 0.299 0.000 1.138 173 W HN 0.494 nan 8.180 nan 0.000 0.515 174 G N -0.170 108.960 108.800 0.549 0.000 2.462 174 G HA2 -0.290 3.442 3.960 -0.381 0.000 0.220 174 G HA3 -0.290 3.442 3.960 -0.381 0.000 0.220 174 G C 1.478 176.482 174.900 0.173 0.000 1.121 174 G CA 1.197 46.437 45.100 0.232 0.000 0.758 174 G HN 0.410 nan 8.290 nan 0.000 0.559 175 E N -0.108 120.278 120.200 0.311 0.000 2.122 175 E HA 0.038 4.160 4.350 -0.381 0.000 0.190 175 E C 2.458 179.188 176.600 0.218 0.000 0.977 175 E CA 0.086 56.653 56.400 0.277 0.000 0.820 175 E CB -0.124 29.817 29.700 0.402 0.000 0.770 175 E HN 0.448 nan 8.360 nan 0.000 0.462 176 L N 0.356 121.738 121.223 0.265 0.000 2.141 176 L HA -0.111 4.001 4.340 -0.381 0.000 0.209 176 L C 2.506 179.477 176.870 0.168 0.000 1.094 176 L CA 0.549 55.530 54.840 0.235 0.000 0.763 176 L CB -0.259 41.968 42.059 0.279 0.000 0.908 176 L HN 0.249 nan 8.230 nan 0.000 0.437 177 M N -0.498 119.117 119.600 0.024 0.000 2.562 177 M HA -0.090 4.162 4.480 -0.381 0.000 0.257 177 M C 1.985 178.262 176.300 -0.039 0.000 1.099 177 M CA 1.087 56.278 55.300 -0.181 0.000 1.099 177 M CB -0.630 31.642 32.600 -0.547 0.000 1.427 177 M HN 0.042 nan 8.290 nan 0.000 0.489 178 K N 0.951 121.364 120.400 0.022 0.000 1.973 178 K HA -0.099 3.992 4.320 -0.381 0.000 0.212 178 K C 2.187 178.816 176.600 0.049 0.000 1.047 178 K CA 2.301 58.616 56.287 0.048 0.000 0.937 178 K CB -0.190 32.345 32.500 0.057 0.000 0.721 178 K HN 0.338 nan 8.250 nan 0.000 0.440 179 S N -1.318 114.401 115.700 0.032 0.000 2.731 179 S HA 0.164 4.405 4.470 -0.381 0.000 0.244 179 S C 1.788 176.359 174.600 -0.048 0.000 1.084 179 S CA -0.352 57.850 58.200 0.003 0.000 0.877 179 S CB -0.102 63.096 63.200 -0.003 0.000 0.798 179 S HN 0.099 nan 8.310 nan 0.000 0.496 180 K N 0.212 120.562 120.400 -0.083 0.000 2.009 180 K HA 0.002 4.093 4.320 -0.381 0.000 0.210 180 K C -0.233 176.078 176.600 -0.482 0.000 1.049 180 K CA 1.289 57.394 56.287 -0.302 0.000 0.929 180 K CB -0.199 32.100 32.500 -0.334 0.000 0.714 180 K HN 0.499 nan 8.250 nan 0.000 0.440 181 Y N -1.019 119.248 120.300 -0.056 0.000 2.549 181 Y HA 0.128 4.404 4.550 -0.456 0.000 0.339 181 Y C 1.153 177.023 175.900 -0.050 0.000 1.053 181 Y CA -0.698 57.361 58.100 -0.068 0.000 1.105 181 Y CB 1.860 40.249 38.460 -0.119 0.000 1.258 181 Y HN 0.003 nan 8.280 nan 0.000 0.478 182 T N -3.908 110.745 114.554 0.165 0.000 3.043 182 T HA 0.158 4.279 4.350 -0.381 0.000 0.272 182 T C -0.393 174.459 174.700 0.254 0.000 0.990 182 T CA -0.126 62.106 62.100 0.219 0.000 0.897 182 T CB 0.308 69.266 68.868 0.151 0.000 1.111 182 T HN 0.589 nan 8.240 nan 0.000 0.529 183 D N 0.880 121.370 120.400 0.151 0.000 2.469 183 D HA 0.316 4.727 4.640 -0.381 0.000 0.251 183 D C 0.670 176.946 176.300 -0.040 0.000 1.173 183 D CA -0.446 53.619 54.000 0.108 0.000 0.882 183 D CB 1.877 42.731 40.800 0.090 0.000 1.129 183 D HN 0.088 nan 8.370 nan 0.000 0.549 184 I N 3.016 123.534 120.570 -0.086 0.000 2.423 184 I HA -0.267 3.674 4.170 -0.381 0.000 0.254 184 I C 2.116 178.112 176.117 -0.202 0.000 1.151 184 I CA 1.603 62.756 61.300 -0.245 0.000 1.421 184 I CB 0.325 38.249 38.000 -0.127 0.000 1.079 184 I HN 0.441 nan 8.210 nan 0.000 0.431 185 T N -2.191 112.298 114.554 -0.109 0.000 3.067 185 T HA 0.180 4.302 4.350 -0.381 0.000 0.261 185 T C 1.806 176.466 174.700 -0.066 0.000 1.110 185 T CA 0.530 62.574 62.100 -0.095 0.000 1.113 185 T CB -0.091 68.732 68.868 -0.074 0.000 0.917 185 T HN 0.315 nan 8.240 nan 0.000 0.499 186 A N 2.097 124.871 122.820 -0.077 0.000 1.929 186 A HA 0.200 4.291 4.320 -0.381 0.000 0.216 186 A C 2.395 179.828 177.584 -0.252 0.000 1.176 186 A CA 1.405 53.416 52.037 -0.043 0.000 0.628 186 A CB -0.681 18.370 19.000 0.085 0.000 0.816 186 A HN 0.484 nan 8.150 nan 0.000 0.444 187 M N -1.387 117.850 119.600 -0.604 0.000 2.099 187 M HA -0.081 4.170 4.480 -0.381 0.000 0.262 187 M C 2.034 177.954 176.300 -0.634 0.000 1.067 187 M CA 1.850 56.368 55.300 -1.304 0.000 1.124 187 M CB -0.704 31.204 32.600 -1.154 0.000 1.353 187 M HN 0.397 nan 8.290 nan 0.000 0.410 188 F N 1.594 121.229 119.950 -0.526 0.000 2.095 188 F HA -0.248 4.057 4.527 -0.370 0.000 0.298 188 F C 2.256 177.936 175.800 -0.200 0.000 1.104 188 F CA 2.394 60.174 58.000 -0.366 0.000 1.232 188 F CB -0.365 38.425 39.000 -0.350 0.000 0.987 188 F HN 0.282 nan 8.300 nan 0.000 0.475 189 E N 0.346 120.586 120.200 0.066 0.000 2.051 189 E HA -0.217 3.904 4.350 -0.381 0.000 0.192 189 E C 2.216 178.789 176.600 -0.046 0.000 0.991 189 E CA 1.751 58.179 56.400 0.046 0.000 0.799 189 E CB -0.358 29.368 29.700 0.043 0.000 0.748 189 E HN 0.453 nan 8.360 nan 0.000 0.449 190 E N -1.153 118.999 120.200 -0.081 0.000 2.112 190 E HA -0.096 4.025 4.350 -0.381 0.000 0.190 190 E C 1.808 178.372 176.600 -0.059 0.000 0.979 190 E CA 1.650 58.033 56.400 -0.028 0.000 0.814 190 E CB 0.136 29.896 29.700 0.100 0.000 0.762 190 E HN 0.476 nan 8.360 nan 0.000 0.460 191 T N -2.477 111.991 114.554 -0.143 0.000 3.000 191 T HA 0.073 4.195 4.350 -0.381 0.000 0.248 191 T C 1.619 176.242 174.700 -0.129 0.000 1.034 191 T CA -0.124 61.924 62.100 -0.086 0.000 1.060 191 T CB 0.394 69.245 68.868 -0.029 0.000 0.983 191 T HN -0.094 nan 8.240 nan 0.000 0.482 192 Q N 1.044 120.653 119.800 -0.318 0.000 2.388 192 Q HA 0.219 4.331 4.340 -0.381 0.000 0.204 192 Q C 2.690 178.439 176.000 -0.417 0.000 0.946 192 Q CA 1.326 56.882 55.803 -0.413 0.000 0.880 192 Q CB -0.753 27.324 28.738 -1.101 0.000 0.997 192 Q HN 0.487 nan 8.270 nan 0.000 0.552 193 V N 1.102 120.828 119.914 -0.314 0.000 2.594 193 V HA -0.082 3.809 4.120 -0.381 0.000 0.253 193 V C -0.920 175.098 176.094 -0.127 0.000 1.069 193 V CA 1.278 63.524 62.300 -0.091 0.000 1.082 193 V CB -1.504 30.363 31.823 0.074 0.000 0.680 193 V HN 0.104 nan 8.190 nan 0.000 0.469 194 P HA -0.033 nan 4.420 nan 0.000 0.217 194 P C 1.847 179.001 177.300 -0.244 0.000 1.150 194 P CA 2.317 65.317 63.100 -0.168 0.000 0.832 194 P CB -0.261 31.350 31.700 -0.149 0.000 0.787 195 A N -1.096 121.459 122.820 -0.442 0.000 1.970 195 A HA -0.074 4.018 4.320 -0.381 0.000 0.216 195 A C 1.972 179.331 177.584 -0.376 0.000 1.170 195 A CA 1.024 52.710 52.037 -0.586 0.000 0.645 195 A CB -1.410 16.757 19.000 -1.389 0.000 0.816 195 A HN 0.034 nan 8.150 nan 0.000 0.447 196 L N -0.669 120.403 121.223 -0.251 0.000 2.046 196 L HA -0.097 4.014 4.340 -0.381 0.000 0.208 196 L C 2.299 179.220 176.870 0.086 0.000 1.077 196 L CA 1.224 56.095 54.840 0.052 0.000 0.747 196 L CB -1.154 40.990 42.059 0.141 0.000 0.896 196 L HN 0.245 nan 8.230 nan 0.000 0.432 197 L N -0.480 120.737 121.223 -0.011 0.000 2.046 197 L HA -0.195 3.916 4.340 -0.381 0.000 0.208 197 L C 2.480 179.265 176.870 -0.142 0.000 1.077 197 L CA 1.473 56.292 54.840 -0.035 0.000 0.747 197 L CB -0.920 41.112 42.059 -0.046 0.000 0.896 197 L HN 0.337 nan 8.230 nan 0.000 0.432 198 E N -1.104 118.995 120.200 -0.169 0.000 2.265 198 E HA -0.163 3.958 4.350 -0.381 0.000 0.196 198 E C 2.172 178.605 176.600 -0.278 0.000 0.996 198 E CA 0.908 57.188 56.400 -0.199 0.000 0.832 198 E CB -0.113 29.479 29.700 -0.181 0.000 0.756 198 E HN 0.509 nan 8.360 nan 0.000 0.491 199 A N -0.312 122.324 122.820 -0.308 0.000 2.014 199 A HA 0.119 4.210 4.320 -0.381 0.000 0.218 199 A C 1.905 178.845 177.584 -1.074 0.000 1.163 199 A CA 1.371 53.113 52.037 -0.492 0.000 0.652 199 A CB -0.074 18.744 19.000 -0.305 0.000 0.808 199 A HN 0.380 nan 8.150 nan 0.000 0.449 200 G N -2.958 105.278 108.800 -0.941 0.000 2.318 200 G HA2 -0.090 3.642 3.960 -0.381 0.000 0.172 200 G HA3 -0.090 3.642 3.960 -0.381 0.000 0.172 200 G C 0.080 174.589 174.900 -0.652 0.000 1.002 200 G CA -0.258 44.114 45.100 -1.213 0.000 0.697 200 G HN 0.271 nan 8.290 nan 0.000 0.483 201 F N 1.548 121.368 119.950 -0.216 0.000 2.450 201 F HA 0.597 4.895 4.527 -0.383 0.000 0.339 201 F C 1.093 176.898 175.800 0.009 0.000 1.146 201 F CA -0.090 57.951 58.000 0.068 0.000 1.267 201 F CB 0.702 39.764 39.000 0.102 0.000 1.178 201 F HN 0.035 nan 8.300 nan 0.000 0.585 202 Q N 0.447 120.402 119.800 0.259 0.000 2.248 202 Q HA 0.333 4.445 4.340 -0.381 0.000 0.263 202 Q C 0.817 176.895 176.000 0.130 0.000 1.007 202 Q CA -0.906 54.972 55.803 0.126 0.000 0.877 202 Q CB 1.492 30.276 28.738 0.076 0.000 1.315 202 Q HN 0.365 nan 8.270 nan 0.000 0.454 203 R N 1.478 122.027 120.500 0.081 0.000 2.117 203 R HA -0.239 3.873 4.340 -0.381 0.000 0.243 203 R C 1.060 177.403 176.300 0.072 0.000 1.143 203 R CA 2.256 58.399 56.100 0.072 0.000 0.968 203 R CB -0.152 30.176 30.300 0.047 0.000 0.863 203 R HN 0.847 nan 8.270 nan 0.000 0.444 204 E N -0.840 119.403 120.200 0.073 0.000 2.118 204 E HA -0.191 3.930 4.350 -0.381 0.000 0.195 204 E C 1.487 178.136 176.600 0.082 0.000 0.992 204 E CA 1.772 58.215 56.400 0.071 0.000 0.804 204 E CB -0.475 29.271 29.700 0.077 0.000 0.741 204 E HN 0.537 nan 8.360 nan 0.000 0.458 205 N N 0.499 119.269 118.700 0.117 0.000 2.453 205 N HA -0.012 4.499 4.740 -0.381 0.000 0.183 205 N C 0.147 175.681 175.510 0.041 0.000 1.041 205 N CA 0.430 53.551 53.050 0.119 0.000 0.900 205 N CB 0.017 38.643 38.487 0.231 0.000 0.961 205 N HN 0.230 nan 8.380 nan 0.000 0.443 206 I N -0.280 120.316 120.570 0.043 0.000 2.354 206 I HA 0.378 4.320 4.170 -0.381 0.000 0.292 206 I C -0.814 175.305 176.117 0.002 0.000 0.989 206 I CA -0.680 60.633 61.300 0.020 0.000 1.188 206 I CB 0.709 38.764 38.000 0.091 0.000 1.342 206 I HN -0.132 nan 8.210 nan 0.000 0.457 207 C N 3.864 123.136 119.300 -0.046 0.000 3.161 207 C HA 0.966 5.198 4.460 -0.381 0.000 0.330 207 C C 0.140 175.022 174.990 -0.180 0.000 1.396 207 C CA 0.014 58.982 59.018 -0.083 0.000 1.536 207 C CB 2.018 29.726 27.740 -0.055 0.000 1.978 207 C HN 0.938 nan 8.230 nan 0.000 0.454 208 T N -1.377 113.057 114.554 -0.199 0.000 2.816 208 T HA 0.691 4.813 4.350 -0.381 0.000 0.299 208 T C -1.713 172.892 174.700 -0.159 0.000 1.230 208 T CA -0.458 61.474 62.100 -0.280 0.000 1.007 208 T CB 1.923 70.501 68.868 -0.483 0.000 1.289 208 T HN 0.745 nan 8.240 nan 0.000 0.508 209 E N 0.808 120.929 120.200 -0.132 0.000 2.281 209 E HA 0.546 4.667 4.350 -0.381 0.000 0.266 209 E C -1.472 175.116 176.600 -0.020 0.000 0.893 209 E CA -0.777 55.591 56.400 -0.052 0.000 0.798 209 E CB 2.240 31.929 29.700 -0.017 0.000 1.245 209 E HN 0.600 nan 8.360 nan 0.000 0.410 210 V N 5.147 125.055 119.914 -0.010 0.000 2.394 210 V HA 0.460 4.352 4.120 -0.381 0.000 0.282 210 V C 0.194 176.318 176.094 0.049 0.000 1.031 210 V CA -0.497 61.817 62.300 0.023 0.000 0.881 210 V CB 0.918 32.753 31.823 0.019 0.000 0.982 210 V HN 0.645 nan 8.190 nan 0.000 0.451 211 M N 3.323 122.968 119.600 0.075 0.000 2.664 211 M HA 0.947 5.199 4.480 -0.381 0.000 0.314 211 M C -0.367 175.979 176.300 0.077 0.000 1.200 211 M CA -0.747 54.600 55.300 0.077 0.000 0.916 211 M CB 2.183 34.845 32.600 0.104 0.000 1.717 211 M HN 0.490 nan 8.290 nan 0.000 0.470 212 A N 3.113 125.970 122.820 0.060 0.000 2.279 212 A HA 0.724 4.816 4.320 -0.381 0.000 0.306 212 A C -0.913 176.710 177.584 0.065 0.000 1.300 212 A CA -0.529 51.535 52.037 0.046 0.000 0.925 212 A CB 0.170 19.181 19.000 0.018 0.000 1.152 212 A HN 0.902 nan 8.150 nan 0.000 0.544 213 L N 4.255 125.529 121.223 0.085 0.000 2.491 213 L HA 0.354 4.466 4.340 -0.381 0.000 0.267 213 L C -1.216 175.703 176.870 0.082 0.000 0.971 213 L CA -0.647 54.273 54.840 0.133 0.000 0.857 213 L CB 2.038 44.235 42.059 0.229 0.000 1.226 213 L HN 0.420 nan 8.230 nan 0.000 0.408 214 V N 6.024 125.929 119.914 -0.014 0.000 2.368 214 V HA 0.302 4.194 4.120 -0.381 0.000 0.266 214 V C -1.775 174.094 176.094 -0.376 0.000 1.045 214 V CA -1.275 60.940 62.300 -0.142 0.000 0.899 214 V CB 0.899 32.647 31.823 -0.126 0.000 1.006 214 V HN 0.590 nan 8.190 nan 0.000 0.470 215 P HA 0.304 nan 4.420 nan 0.000 0.272 215 P C -2.683 174.146 177.300 -0.784 0.000 1.223 215 P CA -1.529 60.798 63.100 -1.287 0.000 0.784 215 P CB 0.037 31.180 31.700 -0.927 0.000 0.923 216 P HA 0.058 nan 4.420 nan 0.000 0.269 216 P C 0.893 178.044 177.300 -0.248 0.000 1.215 216 P CA -0.055 62.801 63.100 -0.406 0.000 0.780 216 P CB 0.196 31.709 31.700 -0.312 0.000 0.898 217 A N 2.488 125.220 122.820 -0.148 0.000 1.958 217 A HA -0.221 3.870 4.320 -0.381 0.000 0.221 217 A C 1.191 178.741 177.584 -0.056 0.000 1.178 217 A CA 2.290 54.273 52.037 -0.090 0.000 0.642 217 A CB -1.236 17.728 19.000 -0.060 0.000 0.816 217 A HN 0.690 nan 8.150 nan 0.000 0.453 218 D N -1.757 118.621 120.400 -0.036 0.000 2.427 218 D HA 0.145 4.557 4.640 -0.381 0.000 0.224 218 D C 0.138 176.471 176.300 0.054 0.000 1.157 218 D CA -0.434 53.574 54.000 0.013 0.000 0.828 218 D CB -1.439 39.380 40.800 0.030 0.000 0.974 218 D HN 0.218 nan 8.370 nan 0.000 0.498 219 C N 2.022 121.330 119.300 0.014 0.000 2.619 219 C HA 0.179 4.411 4.460 -0.381 0.000 0.389 219 C C 1.698 176.776 174.990 0.146 0.000 1.314 219 C CA -0.531 58.547 59.018 0.099 0.000 1.678 219 C CB -0.603 27.093 27.740 -0.074 0.000 2.398 219 C HN 0.281 nan 8.230 nan 0.000 0.582 220 R N 3.654 124.316 120.500 0.270 0.000 2.307 220 R HA -0.032 4.080 4.340 -0.381 0.000 0.199 220 R C 0.738 177.245 176.300 0.344 0.000 1.000 220 R CA 1.110 57.363 56.100 0.254 0.000 1.023 220 R CB -0.250 30.184 30.300 0.223 0.000 0.908 220 R HN 1.037 nan 8.270 nan 0.000 0.473 221 Y N -3.381 117.056 120.300 0.228 0.000 2.426 221 Y HA 0.378 4.692 4.550 -0.393 0.000 0.249 221 Y C -0.192 175.939 175.900 0.385 0.000 1.103 221 Y CA -1.345 56.917 58.100 0.271 0.000 1.256 221 Y CB 0.183 38.793 38.460 0.251 0.000 1.208 221 Y HN -0.142 nan 8.280 nan 0.000 0.519 222 Y N 0.287 120.411 120.300 -0.293 0.000 2.470 222 Y HA 0.674 4.993 4.550 -0.385 0.000 0.341 222 Y C 0.085 175.915 175.900 -0.117 0.000 1.021 222 Y CA -0.647 57.341 58.100 -0.188 0.000 1.025 222 Y CB 2.370 40.639 38.460 -0.319 0.000 1.266 222 Y HN -0.009 nan 8.280 nan 0.000 0.448 223 A N 4.355 127.101 122.820 -0.123 0.000 2.548 223 A HA 0.207 4.299 4.320 -0.381 0.000 0.236 223 A C -0.689 176.844 177.584 -0.084 0.000 1.246 223 A CA -0.172 51.814 52.037 -0.084 0.000 0.993 223 A CB 0.088 19.056 19.000 -0.054 0.000 1.209 223 A HN 0.552 nan 8.150 nan 0.000 0.570 224 F N 2.339 122.060 119.950 -0.382 0.000 2.484 224 F HA 0.362 4.677 4.527 -0.352 0.000 0.360 224 F C -1.428 174.375 175.800 0.004 0.000 1.101 224 F CA -1.631 56.219 58.000 -0.249 0.000 1.251 224 F CB 1.335 40.086 39.000 -0.416 0.000 1.132 224 F HN 0.010 nan 8.300 nan 0.000 0.570 225 P HA -0.036 nan 4.420 nan 0.000 0.253 225 P C -0.939 176.334 177.300 -0.046 0.000 1.281 225 P CA 0.700 63.682 63.100 -0.195 0.000 0.792 225 P CB 0.226 31.746 31.700 -0.300 0.000 1.193 226 Q N -0.547 119.366 119.800 0.187 0.000 2.389 226 Q HA 0.556 4.667 4.340 -0.381 0.000 0.277 226 Q C -0.782 175.463 176.000 0.409 0.000 1.082 226 Q CA -0.787 55.190 55.803 0.290 0.000 0.810 226 Q CB 2.205 31.142 28.738 0.332 0.000 1.374 226 Q HN -0.076 nan 8.270 nan 0.000 0.422 227 M N 2.133 121.830 119.600 0.160 0.000 2.528 227 M HA 0.540 4.791 4.480 -0.381 0.000 0.321 227 M C -1.044 175.262 176.300 0.010 0.000 1.153 227 M CA -0.690 54.569 55.300 -0.069 0.000 0.951 227 M CB 1.757 34.066 32.600 -0.484 0.000 1.705 227 M HN 0.669 nan 8.290 nan 0.000 0.451 228 I N 1.234 121.823 120.570 0.033 0.000 2.406 228 I HA 0.379 4.321 4.170 -0.381 0.000 0.290 228 I C -0.656 175.591 176.117 0.216 0.000 0.999 228 I CA 0.084 61.403 61.300 0.031 0.000 1.124 228 I CB 1.611 39.500 38.000 -0.185 0.000 1.289 228 I HN 0.591 nan 8.210 nan 0.000 0.441 229 T N 8.767 123.394 114.554 0.122 0.000 2.801 229 T HA 0.425 4.546 4.350 -0.381 0.000 0.306 229 T C -2.572 172.075 174.700 -0.088 0.000 1.020 229 T CA -1.169 60.999 62.100 0.113 0.000 0.948 229 T CB 0.910 69.832 68.868 0.090 0.000 0.962 229 T HN 0.331 nan 8.240 nan 0.000 0.465 230 P HA 0.326 nan 4.420 nan 0.000 0.276 230 P C -0.854 176.410 177.300 -0.061 0.000 1.230 230 P CA -0.427 62.562 63.100 -0.185 0.000 0.776 230 P CB 0.509 32.231 31.700 0.037 0.000 0.888 231 L N 3.413 124.588 121.223 -0.079 0.000 2.433 231 L HA 0.323 4.435 4.340 -0.381 0.000 0.256 231 L C -0.655 176.186 176.870 -0.048 0.000 1.063 231 L CA -0.588 54.227 54.840 -0.042 0.000 0.922 231 L CB 1.284 43.313 42.059 -0.050 0.000 1.238 231 L HN 0.044 nan 8.230 nan 0.000 0.466 232 V N 0.758 120.630 119.914 -0.070 0.000 2.333 232 V HA 0.414 4.306 4.120 -0.381 0.000 0.274 232 V C 0.537 176.503 176.094 -0.214 0.000 1.028 232 V CA -0.378 61.776 62.300 -0.244 0.000 0.851 232 V CB 1.409 32.917 31.823 -0.527 0.000 1.000 232 V HN 0.689 nan 8.190 nan 0.000 0.456 233 T N 3.279 117.782 114.554 -0.085 0.000 2.824 233 T HA 0.532 4.654 4.350 -0.381 0.000 0.280 233 T C -0.256 174.571 174.700 0.212 0.000 0.995 233 T CA -0.820 61.310 62.100 0.049 0.000 1.009 233 T CB 1.364 70.262 68.868 0.050 0.000 0.955 233 T HN 0.473 nan 8.240 nan 0.000 0.452 234 K N 2.990 123.546 120.400 0.260 0.000 2.368 234 K HA 0.210 4.302 4.320 -0.381 0.000 0.282 234 K C 0.003 176.720 176.600 0.194 0.000 1.035 234 K CA -0.050 56.419 56.287 0.302 0.000 0.973 234 K CB 0.005 32.593 32.500 0.147 0.000 0.957 234 K HN 0.872 nan 8.250 nan 0.000 0.474 235 H N 0.000 119.151 119.070 0.135 0.000 2.539 235 H HA 0.000 4.327 4.556 -0.381 0.000 0.296 235 H CA 0.000 56.097 56.048 0.082 0.000 1.023 235 H CB 0.000 29.828 29.762 0.109 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496