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 2zvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCXXXXVKFS ASGELGNGNI KLSQTXXXXX XXEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 F N 2.637 122.516 119.950 -0.119 0.000 2.529 2 F HA 0.523 5.050 4.527 0.000 0.000 0.365 2 F C 0.159 175.826 175.800 -0.222 0.000 1.102 2 F CA 0.578 58.459 58.000 -0.198 0.000 1.271 2 F CB 0.611 39.506 39.000 -0.175 0.000 1.120 2 F HN 0.523 nan 8.300 nan 0.000 0.579 3 E N 4.187 123.864 120.200 -0.872 0.000 2.311 3 E HA 0.642 4.992 4.350 0.000 0.000 0.281 3 E C -2.092 173.914 176.600 -0.990 0.000 0.905 3 E CA -0.617 55.263 56.400 -0.867 0.000 0.778 3 E CB 1.348 30.806 29.700 -0.403 0.000 1.240 3 E HN 0.837 nan 8.360 nan 0.000 0.410 4 A N 4.930 127.208 122.820 -0.903 0.000 2.457 4 A HA 0.606 4.926 4.320 0.000 0.000 0.283 4 A C -0.824 176.722 177.584 -0.063 0.000 1.166 4 A CA -0.679 51.065 52.037 -0.488 0.000 0.740 4 A CB 0.860 19.462 19.000 -0.662 0.000 1.181 4 A HN 0.572 nan 8.150 nan 0.000 0.446 5 R N 1.482 122.028 120.500 0.076 0.000 2.410 5 R HA 0.580 4.920 4.340 0.000 0.000 0.288 5 R C -1.351 175.118 176.300 0.282 0.000 1.051 5 R CA -0.529 55.654 56.100 0.138 0.000 1.021 5 R CB 0.893 31.241 30.300 0.079 0.000 1.032 5 R HN 0.550 nan 8.270 nan 0.000 0.481 6 L N 5.333 126.680 121.223 0.207 0.000 2.415 6 L HA 0.225 4.566 4.340 0.000 0.000 0.268 6 L C 0.083 176.997 176.870 0.073 0.000 0.984 6 L CA -0.078 54.842 54.840 0.132 0.000 0.853 6 L CB 1.970 44.097 42.059 0.114 0.000 1.215 6 L HN 0.562 nan 8.230 nan 0.000 0.419 7 V N 2.809 122.752 119.914 0.047 0.000 2.759 7 V HA -0.097 4.023 4.120 0.000 0.000 0.256 7 V C 1.267 177.371 176.094 0.017 0.000 1.080 7 V CA 1.258 63.579 62.300 0.034 0.000 1.101 7 V CB -0.510 31.330 31.823 0.028 0.000 0.698 7 V HN 0.849 nan 8.190 nan 0.000 0.477 8 Q N 0.343 120.143 119.800 -0.001 0.000 2.901 8 Q HA 0.297 4.637 4.340 0.000 0.000 0.265 8 Q C 1.589 177.583 176.000 -0.009 0.000 1.263 8 Q CA 0.223 56.020 55.803 -0.010 0.000 1.088 8 Q CB 0.515 29.240 28.738 -0.023 0.000 1.339 8 Q HN 0.477 nan 8.270 nan 0.000 0.546 9 G N 1.004 109.806 108.800 0.003 0.000 2.597 9 G HA2 -0.442 3.518 3.960 0.000 0.000 0.222 9 G HA3 -0.442 3.518 3.960 0.000 0.000 0.222 9 G C 1.415 176.297 174.900 -0.029 0.000 1.135 9 G CA 1.357 46.453 45.100 -0.006 0.000 0.759 9 G HN 0.679 nan 8.290 nan 0.000 0.595 10 S N 0.622 116.301 115.700 -0.035 0.000 2.402 10 S HA -0.139 4.332 4.470 0.000 0.000 0.233 10 S C 2.319 176.910 174.600 -0.017 0.000 1.030 10 S CA 1.395 59.574 58.200 -0.035 0.000 1.003 10 S CB -0.430 62.754 63.200 -0.028 0.000 0.813 10 S HN 0.425 nan 8.310 nan 0.000 0.477 11 I N 0.308 120.871 120.570 -0.012 0.000 2.264 11 I HA -0.151 4.019 4.170 0.000 0.000 0.248 11 I C 2.460 178.591 176.117 0.024 0.000 1.111 11 I CA 1.098 62.396 61.300 -0.004 0.000 1.382 11 I CB -0.307 37.676 38.000 -0.028 0.000 1.060 11 I HN 0.315 nan 8.210 nan 0.000 0.418 12 L N 0.555 121.800 121.223 0.038 0.000 2.131 12 L HA -0.113 4.227 4.340 0.000 0.000 0.206 12 L C 2.331 179.242 176.870 0.069 0.000 1.087 12 L CA 1.703 56.597 54.840 0.090 0.000 0.767 12 L CB -0.512 41.619 42.059 0.119 0.000 0.917 12 L HN 0.059 nan 8.230 nan 0.000 0.441 13 K N -0.583 119.824 120.400 0.012 0.000 2.026 13 K HA -0.186 4.134 4.320 0.000 0.000 0.208 13 K C 2.047 178.656 176.600 0.015 0.000 1.048 13 K CA 1.539 57.821 56.287 -0.009 0.000 0.929 13 K CB -0.161 32.305 32.500 -0.057 0.000 0.713 13 K HN 0.229 nan 8.250 nan 0.000 0.439 14 K N 0.666 121.073 120.400 0.012 0.000 2.097 14 K HA -0.104 4.216 4.320 0.000 0.000 0.206 14 K C 2.064 178.685 176.600 0.035 0.000 1.049 14 K CA 1.091 57.387 56.287 0.015 0.000 0.933 14 K CB -0.125 32.379 32.500 0.007 0.000 0.717 14 K HN -0.059 nan 8.250 nan 0.000 0.442 15 V N 1.439 121.388 119.914 0.058 0.000 2.343 15 V HA -0.232 3.888 4.120 0.000 0.000 0.247 15 V C 2.099 178.257 176.094 0.107 0.000 1.051 15 V CA 1.560 63.910 62.300 0.083 0.000 1.036 15 V CB -0.296 31.598 31.823 0.119 0.000 0.654 15 V HN 0.231 nan 8.190 nan 0.000 0.451 16 L N -0.743 120.553 121.223 0.123 0.000 2.240 16 L HA -0.040 4.300 4.340 0.000 0.000 0.211 16 L C 2.533 179.461 176.870 0.096 0.000 1.106 16 L CA 1.268 56.189 54.840 0.136 0.000 0.793 16 L CB -0.441 41.699 42.059 0.136 0.000 0.927 16 L HN 0.245 nan 8.230 nan 0.000 0.446 17 E N -0.204 120.036 120.200 0.067 0.000 2.150 17 E HA -0.160 4.190 4.350 0.000 0.000 0.193 17 E C 2.195 178.840 176.600 0.076 0.000 0.985 17 E CA 1.182 57.616 56.400 0.057 0.000 0.814 17 E CB -0.005 29.713 29.700 0.030 0.000 0.752 17 E HN 0.485 nan 8.360 nan 0.000 0.466 18 A N 0.225 123.092 122.820 0.078 0.000 2.066 18 A HA -0.041 4.280 4.320 0.000 0.000 0.218 18 A C 2.124 179.813 177.584 0.175 0.000 1.157 18 A CA 0.728 52.833 52.037 0.113 0.000 0.670 18 A CB -0.143 18.914 19.000 0.095 0.000 0.804 18 A HN 0.152 nan 8.150 nan 0.000 0.453 19 L N -0.930 120.369 121.223 0.128 0.000 2.467 19 L HA 0.025 4.365 4.340 0.000 0.000 0.213 19 L C 2.360 179.295 176.870 0.108 0.000 1.053 19 L CA 0.917 55.824 54.840 0.112 0.000 0.847 19 L CB -0.350 41.748 42.059 0.065 0.000 1.075 19 L HN 0.451 nan 8.230 nan 0.000 0.479 20 K N 0.147 120.611 120.400 0.108 0.000 2.160 20 K HA -0.218 4.102 4.320 0.000 0.000 0.206 20 K C 1.013 177.663 176.600 0.084 0.000 1.047 20 K CA 2.026 58.369 56.287 0.093 0.000 0.930 20 K CB -0.256 32.296 32.500 0.087 0.000 0.720 20 K HN 0.154 nan 8.250 nan 0.000 0.450 21 D N 0.354 120.826 120.400 0.119 0.000 2.277 21 D HA -0.040 4.600 4.640 0.000 0.000 0.208 21 D C 1.639 177.914 176.300 -0.041 0.000 0.962 21 D CA 0.511 54.603 54.000 0.153 0.000 0.865 21 D CB 0.184 41.171 40.800 0.312 0.000 0.939 21 D HN 0.201 nan 8.370 nan 0.000 0.510 22 L N 0.204 121.393 121.223 -0.057 0.000 2.286 22 L HA 0.253 4.593 4.340 0.000 0.000 0.203 22 L C 0.544 177.341 176.870 -0.122 0.000 1.068 22 L CA 0.643 55.347 54.840 -0.227 0.000 0.811 22 L CB 0.260 42.350 42.059 0.053 0.000 0.989 22 L HN -0.081 nan 8.230 nan 0.000 0.467 23 I N -3.934 116.622 120.570 -0.023 0.000 2.730 23 I HA 0.460 4.630 4.170 0.000 0.000 0.298 23 I C -0.287 175.845 176.117 0.025 0.000 1.089 23 I CA -0.650 60.651 61.300 0.001 0.000 1.041 23 I CB 1.885 39.889 38.000 0.008 0.000 1.235 23 I HN -0.156 nan 8.210 nan 0.000 0.423 24 N N 1.943 120.663 118.700 0.033 0.000 2.454 24 N HA 0.039 4.779 4.740 0.000 0.000 0.177 24 N C -0.309 175.241 175.510 0.067 0.000 1.049 24 N CA 0.347 53.426 53.050 0.048 0.000 0.887 24 N CB 0.402 38.912 38.487 0.039 0.000 1.095 24 N HN 0.780 nan 8.380 nan 0.000 0.446 25 E N -0.143 120.096 120.200 0.065 0.000 2.320 25 E HA 0.812 5.162 4.350 0.000 0.000 0.264 25 E C -1.152 175.499 176.600 0.086 0.000 0.923 25 E CA -1.420 55.029 56.400 0.081 0.000 0.796 25 E CB 2.619 32.358 29.700 0.065 0.000 1.262 25 E HN -0.042 nan 8.360 nan 0.000 0.428 26 A N 0.243 123.134 122.820 0.119 0.000 2.571 26 A HA 0.394 4.714 4.320 0.000 0.000 0.296 26 A C -1.555 176.129 177.584 0.167 0.000 1.005 26 A CA -0.822 51.270 52.037 0.092 0.000 0.682 26 A CB 0.937 19.956 19.000 0.032 0.000 1.292 26 A HN 0.646 nan 8.150 nan 0.000 0.420 27 C N 1.456 120.803 119.300 0.079 0.000 2.265 27 C HA 0.548 5.009 4.460 0.000 0.000 0.332 27 C C -0.558 174.490 174.990 0.096 0.000 1.248 27 C CA -0.127 58.959 59.018 0.115 0.000 1.727 27 C CB -1.172 26.593 27.740 0.042 0.000 2.348 27 C HN 0.604 nan 8.230 nan 0.000 0.519 28 W N 3.470 124.758 121.300 -0.021 0.000 2.387 28 W HA 0.299 4.959 4.660 0.000 0.000 0.310 28 W C 0.020 176.497 176.519 -0.070 0.000 1.181 28 W CA -0.165 57.160 57.345 -0.033 0.000 1.333 28 W CB 0.249 29.698 29.460 -0.018 0.000 1.286 28 W HN 0.549 nan 8.180 nan 0.000 0.455 29 D N 4.049 124.484 120.400 0.058 0.000 2.274 29 D HA 0.229 4.870 4.640 0.000 0.000 0.239 29 D C -0.196 176.079 176.300 -0.041 0.000 1.104 29 D CA -0.320 53.678 54.000 -0.003 0.000 0.840 29 D CB 1.592 42.375 40.800 -0.028 0.000 1.100 29 D HN -0.036 nan 8.370 nan 0.000 0.477 30 I N 1.901 122.399 120.570 -0.121 0.000 2.354 30 I HA 0.242 4.412 4.170 0.000 0.000 0.292 30 I C 0.853 176.900 176.117 -0.116 0.000 0.989 30 I CA -0.808 60.358 61.300 -0.223 0.000 1.188 30 I CB 0.794 38.413 38.000 -0.635 0.000 1.342 30 I HN 0.303 nan 8.210 nan 0.000 0.457 31 S N 3.036 118.718 115.700 -0.030 0.000 2.806 31 S HA 0.480 4.950 4.470 0.000 0.000 0.306 31 S C 0.834 175.496 174.600 0.102 0.000 1.167 31 S CA 0.054 58.263 58.200 0.015 0.000 0.847 31 S CB 1.272 64.469 63.200 -0.006 0.000 1.216 31 S HN 0.492 nan 8.310 nan 0.000 0.532 32 S N 0.894 116.641 115.700 0.079 0.000 2.428 32 S HA -0.084 4.386 4.470 0.000 0.000 0.230 32 S C 1.905 176.494 174.600 -0.018 0.000 1.014 32 S CA 1.122 59.385 58.200 0.106 0.000 0.957 32 S CB -0.975 62.269 63.200 0.072 0.000 0.784 32 S HN 1.148 nan 8.310 nan 0.000 0.499 33 S N 1.094 116.765 115.700 -0.048 0.000 2.489 33 S HA 0.458 4.928 4.470 0.000 0.000 0.228 33 S C 1.117 175.600 174.600 -0.194 0.000 0.995 33 S CA 0.494 58.634 58.200 -0.099 0.000 0.934 33 S CB -0.497 62.670 63.200 -0.054 0.000 0.771 33 S HN 1.233 nan 8.310 nan 0.000 0.522 34 G N -0.253 108.421 108.800 -0.210 0.000 2.278 34 G HA2 0.185 4.145 3.960 0.000 0.000 0.265 34 G HA3 0.185 4.145 3.960 0.000 0.000 0.265 34 G C -1.306 173.590 174.900 -0.007 0.000 1.329 34 G CA -0.452 44.485 45.100 -0.272 0.000 1.017 34 G HN 0.689 nan 8.290 nan 0.000 0.472 35 V N 1.767 121.728 119.914 0.077 0.000 2.532 35 V HA 0.695 4.815 4.120 0.000 0.000 0.295 35 V C -0.105 176.001 176.094 0.020 0.000 1.041 35 V CA -0.843 61.520 62.300 0.105 0.000 0.926 35 V CB 1.581 33.569 31.823 0.276 0.000 0.992 35 V HN 0.692 nan 8.190 nan 0.000 0.457 36 N N 3.204 121.881 118.700 -0.038 0.000 2.242 36 N HA 0.706 5.446 4.740 0.000 0.000 0.292 36 N C -1.615 173.772 175.510 -0.205 0.000 1.125 36 N CA -0.480 52.502 53.050 -0.113 0.000 0.783 36 N CB 3.150 41.589 38.487 -0.080 0.000 1.558 36 N HN 0.648 nan 8.380 nan 0.000 0.472 37 L N 0.618 121.681 121.223 -0.266 0.000 2.482 37 L HA 0.421 4.761 4.340 0.000 0.000 0.263 37 L C -1.582 175.143 176.870 -0.241 0.000 0.957 37 L CA -0.410 54.224 54.840 -0.343 0.000 0.836 37 L CB 2.404 44.054 42.059 -0.681 0.000 1.324 37 L HN 0.445 nan 8.230 nan 0.000 0.406 38 Q N 2.869 122.554 119.800 -0.192 0.000 2.321 38 Q HA 0.642 4.982 4.340 0.000 0.000 0.270 38 Q C -1.710 174.208 176.000 -0.137 0.000 1.032 38 Q CA -0.401 55.313 55.803 -0.147 0.000 0.784 38 Q CB 2.313 30.982 28.738 -0.115 0.000 1.264 38 Q HN 0.678 nan 8.270 nan 0.000 0.448 39 S N 3.258 118.879 115.700 -0.132 0.000 2.560 39 S HA 0.457 4.927 4.470 0.000 0.000 0.283 39 S C -1.266 173.274 174.600 -0.101 0.000 1.141 39 S CA -0.579 57.556 58.200 -0.108 0.000 0.902 39 S CB 1.095 64.241 63.200 -0.090 0.000 1.104 39 S HN 0.636 nan 8.310 nan 0.000 0.454 40 M N 3.943 123.465 119.600 -0.129 0.000 2.274 40 M HA 0.298 4.778 4.480 0.000 0.000 0.344 40 M C 0.408 176.677 176.300 -0.051 0.000 1.161 40 M CA -0.606 54.604 55.300 -0.151 0.000 1.126 40 M CB 0.634 32.982 32.600 -0.421 0.000 1.522 40 M HN 0.761 nan 8.290 nan 0.000 0.461 41 D N 1.010 121.428 120.400 0.029 0.000 2.362 41 D HA -0.040 4.600 4.640 0.000 0.000 0.238 41 D C 0.731 177.114 176.300 0.137 0.000 1.212 41 D CA 0.171 54.226 54.000 0.091 0.000 0.902 41 D CB 0.796 41.715 40.800 0.197 0.000 1.180 41 D HN 0.710 nan 8.370 nan 0.000 0.445 42 S N 0.234 116.023 115.700 0.149 0.000 2.436 42 S HA -0.194 4.276 4.470 0.000 0.000 0.228 42 S C 2.050 176.789 174.600 0.232 0.000 1.014 42 S CA 1.143 59.464 58.200 0.201 0.000 0.950 42 S CB -0.506 62.763 63.200 0.115 0.000 0.784 42 S HN 0.605 nan 8.310 nan 0.000 0.504 43 S N 1.274 117.102 115.700 0.215 0.000 2.407 43 S HA -0.313 4.157 4.470 0.000 0.000 0.235 43 S C 1.000 175.754 174.600 0.257 0.000 1.036 43 S CA 1.977 60.310 58.200 0.222 0.000 1.013 43 S CB -1.048 62.344 63.200 0.321 0.000 0.820 43 S HN 0.818 nan 8.310 nan 0.000 0.476 44 H N -2.064 117.039 119.070 0.056 0.000 3.109 44 H HA -0.119 4.437 4.556 0.000 0.000 0.245 44 H C 0.577 175.902 175.328 -0.005 0.000 1.187 44 H CA 0.627 56.690 56.048 0.026 0.000 1.136 44 H CB -1.710 28.065 29.762 0.021 0.000 1.243 44 H HN 0.401 nan 8.280 nan 0.000 0.328 45 V N 0.108 120.026 119.914 0.006 0.000 3.506 45 V HA 0.019 4.140 4.120 0.000 0.000 0.263 45 V C 1.081 177.111 176.094 -0.106 0.000 1.203 45 V CA 1.349 63.574 62.300 -0.125 0.000 1.133 45 V CB 0.711 32.296 31.823 -0.398 0.000 0.802 45 V HN 0.515 nan 8.190 nan 0.000 0.459 46 S N 0.658 116.343 115.700 -0.024 0.000 2.607 46 S HA 0.834 5.304 4.470 0.000 0.000 0.273 46 S C -1.163 173.489 174.600 0.086 0.000 1.148 46 S CA -0.758 57.520 58.200 0.129 0.000 0.833 46 S CB 2.659 66.091 63.200 0.386 0.000 1.130 46 S HN 0.274 nan 8.310 nan 0.000 0.470 47 L N -0.759 120.518 121.223 0.090 0.000 2.397 47 L HA 1.006 5.346 4.340 0.000 0.000 0.251 47 L C -1.214 175.638 176.870 -0.031 0.000 1.064 47 L CA -1.072 53.774 54.840 0.010 0.000 0.859 47 L CB 1.358 43.379 42.059 -0.064 0.000 1.468 47 L HN 0.826 nan 8.230 nan 0.000 0.411 48 V N 0.933 120.765 119.914 -0.138 0.000 2.604 48 V HA 0.627 4.748 4.120 0.000 0.000 0.305 48 V C -1.300 174.667 176.094 -0.210 0.000 1.043 48 V CA -0.123 61.976 62.300 -0.336 0.000 0.888 48 V CB 1.685 33.200 31.823 -0.513 0.000 0.995 48 V HN 1.018 nan 8.190 nan 0.000 0.429 49 Q N 5.274 124.977 119.800 -0.162 0.000 2.341 49 Q HA 0.443 4.784 4.340 0.000 0.000 0.268 49 Q C -1.759 174.187 176.000 -0.091 0.000 1.013 49 Q CA -0.566 55.194 55.803 -0.072 0.000 0.798 49 Q CB 1.705 30.499 28.738 0.094 0.000 1.253 49 Q HN 0.856 nan 8.270 nan 0.000 0.457 50 L N 3.267 124.398 121.223 -0.153 0.000 2.331 50 L HA 0.718 5.059 4.340 0.000 0.000 0.275 50 L C -1.148 175.625 176.870 -0.163 0.000 1.022 50 L CA 0.159 54.898 54.840 -0.169 0.000 0.812 50 L CB 2.225 44.118 42.059 -0.277 0.000 1.257 50 L HN 0.567 nan 8.230 nan 0.000 0.435 51 T N 5.861 120.289 114.554 -0.210 0.000 3.143 51 T HA 0.496 4.846 4.350 0.000 0.000 0.312 51 T C -0.827 173.752 174.700 -0.201 0.000 0.986 51 T CA -0.284 61.646 62.100 -0.284 0.000 1.024 51 T CB 0.749 69.204 68.868 -0.688 0.000 1.030 51 T HN 0.489 nan 8.240 nan 0.000 0.448 52 L N 3.110 124.306 121.223 -0.046 0.000 2.427 52 L HA 0.488 4.829 4.340 0.000 0.000 0.264 52 L C 0.382 177.345 176.870 0.156 0.000 0.989 52 L CA -0.800 54.089 54.840 0.081 0.000 0.865 52 L CB 1.644 43.866 42.059 0.272 0.000 1.209 52 L HN 0.407 nan 8.230 nan 0.000 0.430 53 R N 0.404 120.933 120.500 0.048 0.000 2.734 53 R HA 0.011 4.351 4.340 0.000 0.000 0.266 53 R C 1.493 177.821 176.300 0.047 0.000 1.044 53 R CA 0.465 56.568 56.100 0.005 0.000 1.128 53 R CB 0.976 31.260 30.300 -0.027 0.000 1.010 53 R HN 0.742 nan 8.270 nan 0.000 0.461 54 S N 1.206 116.791 115.700 -0.190 0.000 2.447 54 S HA -0.140 4.331 4.470 0.000 0.000 0.233 54 S C 1.082 175.636 174.600 -0.075 0.000 1.006 54 S CA 1.100 58.993 58.200 -0.510 0.000 0.957 54 S CB -0.058 62.639 63.200 -0.837 0.000 0.773 54 S HN 0.636 nan 8.310 nan 0.000 0.507 55 E N 1.882 122.077 120.200 -0.008 0.000 2.208 55 E HA 0.132 4.483 4.350 0.000 0.000 0.193 55 E C 2.240 178.885 176.600 0.075 0.000 0.988 55 E CA 0.761 57.187 56.400 0.042 0.000 0.828 55 E CB -0.995 28.712 29.700 0.012 0.000 0.763 55 E HN 0.622 nan 8.360 nan 0.000 0.478 56 G N 1.054 109.893 108.800 0.064 0.000 2.513 56 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 56 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 56 G C 0.247 175.096 174.900 -0.086 0.000 1.160 56 G CA 0.541 45.599 45.100 -0.070 0.000 0.767 56 G HN 0.104 nan 8.290 nan 0.000 0.571 57 F N 0.872 120.871 119.950 0.081 0.000 2.450 57 F HA 0.311 4.838 4.527 0.000 0.000 0.339 57 F C 1.312 177.176 175.800 0.107 0.000 1.146 57 F CA -0.343 57.740 58.000 0.138 0.000 1.267 57 F CB 0.814 39.987 39.000 0.288 0.000 1.178 57 F HN 0.023 nan 8.300 nan 0.000 0.585 58 D N -0.405 120.133 120.400 0.230 0.000 2.149 58 D HA -0.017 4.624 4.640 0.000 0.000 0.201 58 D C 0.055 176.453 176.300 0.162 0.000 0.972 58 D CA 1.329 55.414 54.000 0.143 0.000 0.835 58 D CB 0.111 40.966 40.800 0.091 0.000 0.966 58 D HN 0.399 nan 8.370 nan 0.000 0.476 59 T N -0.960 113.717 114.554 0.206 0.000 2.893 59 T HA 0.461 4.811 4.350 0.000 0.000 0.293 59 T C -1.432 173.405 174.700 0.227 0.000 1.027 59 T CA -0.625 61.574 62.100 0.165 0.000 0.988 59 T CB 1.933 70.849 68.868 0.081 0.000 1.043 59 T HN -0.026 nan 8.240 nan 0.000 0.461 60 Y N 1.635 121.964 120.300 0.049 0.000 2.399 60 Y HA 0.569 5.119 4.550 0.000 0.000 0.327 60 Y C -0.976 174.934 175.900 0.016 0.000 1.111 60 Y CA -0.823 57.283 58.100 0.010 0.000 1.047 60 Y CB 1.297 39.776 38.460 0.033 0.000 1.259 60 Y HN 0.560 nan 8.280 nan 0.000 0.434 61 R N 4.148 124.530 120.500 -0.196 0.000 2.621 61 R HA 0.771 5.111 4.340 0.000 0.000 0.284 61 R C -2.010 174.256 176.300 -0.056 0.000 0.998 61 R CA -0.902 55.166 56.100 -0.054 0.000 0.895 61 R CB 2.080 32.328 30.300 -0.088 0.000 1.195 61 R HN 0.708 nan 8.270 nan 0.000 0.450 62 C N 2.754 122.093 119.300 0.065 0.000 3.072 62 C HA 0.169 4.629 4.460 0.000 0.000 0.400 62 C C -0.904 174.132 174.990 0.077 0.000 1.075 62 C CA -0.635 58.440 59.018 0.096 0.000 1.272 62 C CB 0.287 28.126 27.740 0.166 0.000 1.670 62 C HN 1.068 nan 8.230 nan 0.000 0.516 63 D N 2.743 123.173 120.400 0.050 0.000 2.440 63 D HA 0.271 4.912 4.640 0.000 0.000 0.216 63 D C 0.344 176.660 176.300 0.026 0.000 1.150 63 D CA 0.047 54.069 54.000 0.037 0.000 0.832 63 D CB 0.167 40.983 40.800 0.026 0.000 0.992 63 D HN 0.594 nan 8.370 nan 0.000 0.502 64 R N 0.497 121.010 120.500 0.023 0.000 2.508 64 R HA 0.284 4.624 4.340 0.000 0.000 0.283 64 R C -0.869 175.426 176.300 -0.007 0.000 1.120 64 R CA -0.769 55.336 56.100 0.009 0.000 0.958 64 R CB 1.156 31.461 30.300 0.008 0.000 1.215 64 R HN -0.074 nan 8.270 nan 0.000 0.427 65 N N 1.445 120.138 118.700 -0.012 0.000 2.231 65 N HA 0.206 4.946 4.740 0.000 0.000 0.223 65 N C -0.709 174.775 175.510 -0.044 0.000 1.329 65 N CA 0.222 53.253 53.050 -0.032 0.000 0.889 65 N CB 0.400 38.874 38.487 -0.022 0.000 1.125 65 N HN 0.300 nan 8.380 nan 0.000 0.447 66 L N -0.546 120.639 121.223 -0.063 0.000 2.666 66 L HA 0.471 4.812 4.340 0.000 0.000 0.259 66 L C -1.540 175.300 176.870 -0.049 0.000 0.919 66 L CA -0.271 54.529 54.840 -0.067 0.000 0.927 66 L CB 1.518 43.499 42.059 -0.130 0.000 1.423 66 L HN 0.630 nan 8.230 nan 0.000 0.426 67 A N 5.697 128.508 122.820 -0.015 0.000 2.360 67 A HA 0.774 5.095 4.320 0.000 0.000 0.309 67 A C -0.689 176.917 177.584 0.037 0.000 1.311 67 A CA -0.399 51.646 52.037 0.014 0.000 0.805 67 A CB 0.442 19.449 19.000 0.012 0.000 1.144 67 A HN 0.612 nan 8.150 nan 0.000 0.486 68 M N 2.457 122.102 119.600 0.074 0.000 2.157 68 M HA 0.346 4.827 4.480 0.000 0.000 0.354 68 M C 0.752 177.121 176.300 0.115 0.000 1.170 68 M CA -0.178 55.164 55.300 0.070 0.000 1.060 68 M CB 1.712 34.335 32.600 0.038 0.000 1.615 68 M HN 0.719 nan 8.290 nan 0.000 0.460 69 G N 3.570 112.415 108.800 0.074 0.000 2.530 69 G HA2 0.450 4.410 3.960 0.000 0.000 0.313 69 G HA3 0.450 4.410 3.960 0.000 0.000 0.313 69 G C -0.463 174.488 174.900 0.086 0.000 0.971 69 G CA -0.311 44.840 45.100 0.086 0.000 1.237 69 G HN 0.531 nan 8.290 nan 0.000 0.446 70 V N 3.584 123.590 119.914 0.152 0.000 2.427 70 V HA 0.235 4.355 4.120 0.000 0.000 0.286 70 V C 0.138 176.309 176.094 0.129 0.000 1.034 70 V CA -1.298 61.070 62.300 0.113 0.000 0.893 70 V CB 1.686 33.564 31.823 0.091 0.000 0.982 70 V HN 0.715 nan 8.190 nan 0.000 0.452 71 N N 4.707 123.451 118.700 0.074 0.000 2.415 71 N HA 0.217 4.957 4.740 0.000 0.000 0.246 71 N C 0.734 176.295 175.510 0.085 0.000 1.078 71 N CA -0.099 52.995 53.050 0.074 0.000 0.942 71 N CB 1.193 39.707 38.487 0.046 0.000 1.140 71 N HN 0.676 nan 8.380 nan 0.000 0.501 72 L N 2.380 123.674 121.223 0.119 0.000 2.217 72 L HA -0.101 4.239 4.340 0.000 0.000 0.211 72 L C 1.882 178.808 176.870 0.094 0.000 1.107 72 L CA 0.843 55.770 54.840 0.145 0.000 0.783 72 L CB -0.415 41.746 42.059 0.170 0.000 0.919 72 L HN 0.497 nan 8.230 nan 0.000 0.442 73 T N -0.216 114.380 114.554 0.070 0.000 2.643 73 T HA -0.168 4.182 4.350 0.000 0.000 0.264 73 T C 2.023 176.745 174.700 0.036 0.000 1.045 73 T CA 1.888 64.018 62.100 0.051 0.000 1.155 73 T CB -0.287 68.606 68.868 0.043 0.000 0.863 73 T HN 0.472 nan 8.240 nan 0.000 0.420 74 S N 1.074 116.791 115.700 0.029 0.000 2.474 74 S HA 0.052 4.522 4.470 0.000 0.000 0.235 74 S C 1.971 176.570 174.600 -0.002 0.000 0.997 74 S CA 0.651 58.858 58.200 0.012 0.000 0.949 74 S CB -0.504 62.703 63.200 0.012 0.000 0.766 74 S HN 0.382 nan 8.310 nan 0.000 0.517 75 M N 1.381 120.987 119.600 0.010 0.000 2.193 75 M HA 0.007 4.488 4.480 0.000 0.000 0.265 75 M C 2.391 178.697 176.300 0.009 0.000 1.071 75 M CA 1.107 56.404 55.300 -0.004 0.000 1.140 75 M CB -0.240 32.361 32.600 0.002 0.000 1.369 75 M HN 0.348 nan 8.290 nan 0.000 0.423 76 S N 0.506 116.226 115.700 0.032 0.000 2.353 76 S HA -0.182 4.288 4.470 0.000 0.000 0.222 76 S C 1.789 176.382 174.600 -0.012 0.000 1.035 76 S CA 1.527 59.740 58.200 0.022 0.000 1.025 76 S CB -0.208 63.016 63.200 0.040 0.000 0.902 76 S HN 0.438 nan 8.310 nan 0.000 0.440 77 K N 0.193 120.585 120.400 -0.013 0.000 2.127 77 K HA -0.152 4.168 4.320 0.000 0.000 0.208 77 K C 1.951 178.502 176.600 -0.082 0.000 1.047 77 K CA 1.599 57.867 56.287 -0.032 0.000 0.927 77 K CB -0.351 32.138 32.500 -0.019 0.000 0.716 77 K HN 0.458 nan 8.250 nan 0.000 0.450 78 I N 0.121 120.628 120.570 -0.104 0.000 2.339 78 I HA -0.219 3.951 4.170 0.000 0.000 0.245 78 I C 1.989 178.014 176.117 -0.153 0.000 1.096 78 I CA 0.496 61.660 61.300 -0.227 0.000 1.408 78 I CB -0.041 37.836 38.000 -0.206 0.000 1.092 78 I HN 0.007 nan 8.210 nan 0.000 0.423 79 L N 0.803 121.990 121.223 -0.061 0.000 2.261 79 L HA -0.201 4.139 4.340 0.000 0.000 0.216 79 L C 2.133 178.893 176.870 -0.184 0.000 1.114 79 L CA 1.672 56.444 54.840 -0.114 0.000 0.777 79 L CB -0.565 41.468 42.059 -0.043 0.000 0.910 79 L HN 0.078 nan 8.230 nan 0.000 0.440 80 K N -1.772 118.555 120.400 -0.122 0.000 2.439 80 K HA -0.062 4.259 4.320 0.000 0.000 0.197 80 K C 1.674 178.203 176.600 -0.118 0.000 1.041 80 K CA 0.647 56.871 56.287 -0.105 0.000 0.970 80 K CB -0.151 32.315 32.500 -0.057 0.000 0.773 80 K HN 0.373 nan 8.250 nan 0.000 0.479 81 C N 0.741 119.955 119.300 -0.143 0.000 2.626 81 C HA 0.312 4.772 4.460 0.000 0.000 0.266 81 C C 1.043 175.934 174.990 -0.165 0.000 1.317 81 C CA -1.006 57.981 59.018 -0.051 0.000 1.716 81 C CB -1.295 26.458 27.740 0.021 0.000 1.819 81 C HN 0.312 nan 8.230 nan 0.000 0.578 82 A N 0.818 123.282 122.820 -0.593 0.000 2.327 82 A HA 0.612 4.932 4.320 0.000 0.000 0.283 82 A C 0.562 177.933 177.584 -0.355 0.000 1.127 82 A CA 0.175 51.668 52.037 -0.906 0.000 0.810 82 A CB 0.200 18.439 19.000 -1.268 0.000 1.066 82 A HN 0.478 nan 8.150 nan 0.000 0.492 83 G N 0.274 108.943 108.800 -0.219 0.000 2.400 83 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 83 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 83 G C 0.283 175.122 174.900 -0.102 0.000 1.154 83 G CA -0.492 44.545 45.100 -0.105 0.000 0.852 83 G HN 0.835 nan 8.290 nan 0.000 0.511 84 N N 0.027 118.685 118.700 -0.070 0.000 2.309 84 N HA -0.089 4.651 4.740 0.000 0.000 0.182 84 N C 1.528 177.016 175.510 -0.037 0.000 1.018 84 N CA 0.911 53.927 53.050 -0.057 0.000 0.876 84 N CB 0.292 38.755 38.487 -0.041 0.000 0.972 84 N HN 0.679 nan 8.380 nan 0.000 0.434 85 E N 0.178 120.363 120.200 -0.024 0.000 2.479 85 E HA 0.032 4.382 4.350 0.000 0.000 0.193 85 E C -0.613 175.987 176.600 0.001 0.000 1.049 85 E CA -0.061 56.334 56.400 -0.009 0.000 0.870 85 E CB 0.264 29.963 29.700 -0.002 0.000 0.944 85 E HN 0.296 nan 8.360 nan 0.000 0.492 86 D N 1.032 121.427 120.400 -0.009 0.000 2.389 86 D HA 0.116 4.756 4.640 0.000 0.000 0.247 86 D C 0.058 176.382 176.300 0.040 0.000 1.128 86 D CA 0.113 54.125 54.000 0.020 0.000 0.884 86 D CB 0.828 41.622 40.800 -0.010 0.000 1.194 86 D HN 0.015 nan 8.370 nan 0.000 0.441 87 I N 2.814 123.426 120.570 0.071 0.000 2.474 87 I HA 0.190 4.360 4.170 0.000 0.000 0.287 87 I C 0.482 176.684 176.117 0.141 0.000 1.048 87 I CA -0.237 61.113 61.300 0.083 0.000 1.383 87 I CB 0.675 38.718 38.000 0.072 0.000 1.412 87 I HN 0.090 nan 8.210 nan 0.000 0.531 88 I N 5.012 125.671 120.570 0.149 0.000 2.474 88 I HA 0.360 4.530 4.170 0.000 0.000 0.294 88 I C -0.441 175.774 176.117 0.162 0.000 1.005 88 I CA -0.349 61.088 61.300 0.228 0.000 1.113 88 I CB 2.075 40.223 38.000 0.247 0.000 1.289 88 I HN 0.530 nan 8.210 nan 0.000 0.436 89 T N 6.509 121.132 114.554 0.116 0.000 2.824 89 T HA 0.632 4.982 4.350 0.000 0.000 0.282 89 T C -0.464 174.205 174.700 -0.051 0.000 0.993 89 T CA -0.608 61.498 62.100 0.009 0.000 0.967 89 T CB 1.595 70.438 68.868 -0.042 0.000 0.960 89 T HN 0.253 nan 8.240 nan 0.000 0.441 90 L N 3.326 124.461 121.223 -0.146 0.000 2.322 90 L HA 0.684 5.024 4.340 0.000 0.000 0.281 90 L C 0.199 176.773 176.870 -0.492 0.000 1.014 90 L CA -0.788 53.921 54.840 -0.219 0.000 0.815 90 L CB 1.513 43.503 42.059 -0.115 0.000 1.247 90 L HN 0.418 nan 8.230 nan 0.000 0.421 91 R N 2.463 122.759 120.500 -0.341 0.000 2.673 91 R HA 0.907 5.247 4.340 0.000 0.000 0.281 91 R C -1.372 174.848 176.300 -0.134 0.000 0.991 91 R CA -0.856 55.028 56.100 -0.360 0.000 0.896 91 R CB 2.537 32.690 30.300 -0.245 0.000 1.201 91 R HN 0.698 nan 8.270 nan 0.000 0.457 92 A N 1.873 124.681 122.820 -0.020 0.000 2.574 92 A HA 0.440 4.760 4.320 0.000 0.000 0.297 92 A C -1.385 176.237 177.584 0.064 0.000 1.062 92 A CA -0.802 51.281 52.037 0.077 0.000 0.686 92 A CB 1.693 20.810 19.000 0.195 0.000 1.285 92 A HN 0.706 nan 8.150 nan 0.000 0.403 93 E N 1.322 121.540 120.200 0.030 0.000 2.216 93 E HA 0.319 4.670 4.350 0.000 0.000 0.279 93 E C 0.056 176.669 176.600 0.022 0.000 0.997 93 E CA -0.222 56.188 56.400 0.017 0.000 0.817 93 E CB 1.328 31.027 29.700 -0.002 0.000 1.096 93 E HN 0.746 nan 8.360 nan 0.000 0.393 94 D N 2.171 122.583 120.400 0.021 0.000 3.818 94 D HA -0.354 4.287 4.640 0.000 0.000 0.506 94 D C 0.216 176.522 176.300 0.010 0.000 1.227 94 D CA 1.719 55.728 54.000 0.014 0.000 1.422 94 D CB -0.537 40.268 40.800 0.007 0.000 0.651 94 D HN 0.257 nan 8.370 nan 0.000 0.626 95 N N 0.891 119.595 118.700 0.006 0.000 2.529 95 N HA 0.551 5.291 4.740 0.000 0.000 0.278 95 N C -0.911 174.602 175.510 0.005 0.000 1.146 95 N CA 0.319 53.371 53.050 0.004 0.000 0.980 95 N CB 1.360 39.847 38.487 0.001 0.000 1.124 95 N HN 0.542 nan 8.380 nan 0.000 0.458 96 A N 1.613 124.436 122.820 0.005 0.000 2.285 96 A HA 0.348 4.668 4.320 0.000 0.000 0.310 96 A C 0.097 177.683 177.584 0.003 0.000 1.266 96 A CA -0.623 51.418 52.037 0.006 0.000 0.832 96 A CB 0.309 19.313 19.000 0.008 0.000 1.163 96 A HN 0.716 nan 8.150 nan 0.000 0.499 97 D N 1.312 121.712 120.400 0.000 0.000 2.473 97 D HA 0.080 4.720 4.640 0.000 0.000 0.242 97 D C 0.542 176.839 176.300 -0.004 0.000 1.106 97 D CA 1.109 55.109 54.000 -0.001 0.000 0.854 97 D CB 0.175 40.974 40.800 -0.002 0.000 1.192 97 D HN 0.553 nan 8.370 nan 0.000 0.503 98 T N -1.545 113.005 114.554 -0.008 0.000 2.883 98 T HA 0.591 4.942 4.350 0.000 0.000 0.301 98 T C -1.104 173.585 174.700 -0.019 0.000 1.158 98 T CA -0.948 61.143 62.100 -0.015 0.000 1.007 98 T CB 2.372 71.229 68.868 -0.018 0.000 1.186 98 T HN 0.048 nan 8.240 nan 0.000 0.499 99 L N 1.104 122.307 121.223 -0.034 0.000 2.322 99 L HA 0.946 5.287 4.340 0.000 0.000 0.269 99 L C -0.759 176.078 176.870 -0.055 0.000 1.012 99 L CA -0.804 54.009 54.840 -0.044 0.000 0.815 99 L CB 1.598 43.607 42.059 -0.083 0.000 1.295 99 L HN 1.183 nan 8.230 nan 0.000 0.438 100 A N 4.115 126.893 122.820 -0.070 0.000 2.359 100 A HA 0.783 5.103 4.320 0.000 0.000 0.303 100 A C -1.828 175.689 177.584 -0.111 0.000 1.066 100 A CA -0.386 51.598 52.037 -0.088 0.000 0.730 100 A CB 0.917 19.858 19.000 -0.098 0.000 1.211 100 A HN 0.536 nan 8.150 nan 0.000 0.439 101 L N 2.593 123.736 121.223 -0.134 0.000 2.349 101 L HA 0.581 4.921 4.340 0.000 0.000 0.278 101 L C -0.268 176.368 176.870 -0.391 0.000 0.996 101 L CA -0.467 54.264 54.840 -0.183 0.000 0.825 101 L CB 1.716 43.714 42.059 -0.103 0.000 1.243 101 L HN 0.404 nan 8.230 nan 0.000 0.412 102 V N 3.824 123.571 119.914 -0.279 0.000 2.435 102 V HA 0.491 4.611 4.120 0.000 0.000 0.290 102 V C -0.841 175.196 176.094 -0.095 0.000 1.030 102 V CA -0.340 61.791 62.300 -0.282 0.000 0.881 102 V CB 1.553 33.295 31.823 -0.136 0.000 0.983 102 V HN 0.413 nan 8.190 nan 0.000 0.445 103 F N 2.968 122.958 119.950 0.066 0.000 2.359 103 F HA 0.478 5.005 4.527 0.000 0.000 0.369 103 F C 0.565 176.386 175.800 0.036 0.000 1.084 103 F CA -1.489 56.548 58.000 0.062 0.000 1.096 103 F CB 0.486 39.546 39.000 0.100 0.000 1.335 103 F HN 0.451 nan 8.300 nan 0.000 0.457 104 E N 2.037 122.345 120.200 0.181 0.000 2.217 104 E HA 0.462 4.813 4.350 0.000 0.000 0.279 104 E C -0.012 176.650 176.600 0.103 0.000 1.068 104 E CA -0.441 56.020 56.400 0.103 0.000 0.882 104 E CB 1.033 30.772 29.700 0.066 0.000 1.039 104 E HN 0.627 nan 8.360 nan 0.000 0.418 105 A N 5.916 128.788 122.820 0.086 0.000 2.450 105 A HA 0.197 4.517 4.320 0.000 0.000 0.255 105 A C -1.581 176.029 177.584 0.043 0.000 1.096 105 A CA -1.275 50.800 52.037 0.064 0.000 0.778 105 A CB 0.010 19.044 19.000 0.056 0.000 1.031 105 A HN 0.447 nan 8.150 nan 0.000 0.494 106 P HA -0.266 nan 4.420 nan 0.000 0.239 106 P C 0.231 177.545 177.300 0.022 0.000 0.787 106 P CA 1.857 64.972 63.100 0.025 0.000 1.114 106 P CB -0.356 31.355 31.700 0.019 0.000 0.735 107 N N 1.744 120.455 118.700 0.018 0.000 2.410 107 N HA -0.077 4.663 4.740 0.000 0.000 0.281 107 N C -0.154 175.365 175.510 0.015 0.000 1.241 107 N CA 0.110 53.169 53.050 0.015 0.000 0.998 107 N CB -0.833 37.661 38.487 0.012 0.000 1.376 107 N HN 0.417 nan 8.380 nan 0.000 0.490 108 Q N 0.276 120.084 119.800 0.014 0.000 2.334 108 Q HA -0.279 4.061 4.340 0.000 0.000 0.327 108 Q C 0.037 176.043 176.000 0.010 0.000 1.142 108 Q CA 1.369 57.178 55.803 0.011 0.000 1.099 108 Q CB -0.576 28.166 28.738 0.007 0.000 1.252 108 Q HN 0.891 nan 8.270 nan 0.000 0.301 109 E N 2.504 122.712 120.200 0.013 0.000 3.454 109 E HA 0.063 4.413 4.350 0.000 0.000 0.208 109 E C -0.404 176.204 176.600 0.013 0.000 1.153 109 E CA 0.013 56.420 56.400 0.012 0.000 1.553 109 E CB 0.640 30.349 29.700 0.015 0.000 1.423 109 E HN 0.528 nan 8.360 nan 0.000 0.662 110 K N 1.249 121.662 120.400 0.020 0.000 2.501 110 K HA 0.520 4.840 4.320 0.000 0.000 0.252 110 K C -1.504 175.112 176.600 0.027 0.000 0.934 110 K CA -0.805 55.494 56.287 0.020 0.000 0.797 110 K CB 2.730 35.247 32.500 0.029 0.000 1.270 110 K HN 0.009 nan 8.250 nan 0.000 0.431 111 V N 1.768 121.686 119.914 0.007 0.000 2.667 111 V HA 0.492 4.612 4.120 0.000 0.000 0.308 111 V C -0.635 175.441 176.094 -0.030 0.000 1.048 111 V CA -0.663 61.638 62.300 0.001 0.000 0.928 111 V CB 1.973 33.780 31.823 -0.026 0.000 1.004 111 V HN 0.946 nan 8.190 nan 0.000 0.444 112 S N 2.253 117.930 115.700 -0.038 0.000 2.526 112 S HA 0.626 5.096 4.470 0.000 0.000 0.293 112 S C -1.236 173.160 174.600 -0.340 0.000 1.092 112 S CA -0.744 57.353 58.200 -0.171 0.000 0.980 112 S CB 2.055 65.244 63.200 -0.019 0.000 1.048 112 S HN 0.805 nan 8.310 nan 0.000 0.483 113 D N 0.859 120.964 120.400 -0.492 0.000 2.696 113 D HA 0.383 5.024 4.640 0.000 0.000 0.251 113 D C -1.885 174.097 176.300 -0.530 0.000 1.188 113 D CA -0.303 53.443 54.000 -0.423 0.000 0.876 113 D CB 1.084 41.728 40.800 -0.260 0.000 1.334 113 D HN 0.516 nan 8.370 nan 0.000 0.540 114 Y N 1.860 121.984 120.300 -0.294 0.000 2.326 114 Y HA 0.233 4.784 4.550 0.000 0.000 0.329 114 Y C 0.216 176.022 175.900 -0.157 0.000 0.973 114 Y CA -0.868 57.111 58.100 -0.202 0.000 1.162 114 Y CB 1.687 40.022 38.460 -0.209 0.000 1.147 114 Y HN 0.071 nan 8.280 nan 0.000 0.456 115 E N 4.806 125.014 120.200 0.013 0.000 2.081 115 E HA 0.198 4.549 4.350 0.000 0.000 0.281 115 E C -0.747 175.860 176.600 0.011 0.000 0.986 115 E CA -0.471 55.922 56.400 -0.011 0.000 0.796 115 E CB 1.914 31.596 29.700 -0.029 0.000 1.085 115 E HN 0.706 nan 8.360 nan 0.000 0.398 116 M N 3.150 122.748 119.600 -0.004 0.000 2.144 116 M HA 0.161 4.641 4.480 0.000 0.000 0.356 116 M C -0.231 176.061 176.300 -0.014 0.000 1.217 116 M CA -0.353 54.942 55.300 -0.008 0.000 1.087 116 M CB 0.571 33.150 32.600 -0.035 0.000 1.609 116 M HN 0.125 nan 8.290 nan 0.000 0.467 117 K N 4.772 125.170 120.400 -0.003 0.000 2.401 117 K HA 0.290 4.610 4.320 0.000 0.000 0.278 117 K C -0.958 175.640 176.600 -0.004 0.000 1.018 117 K CA 0.052 56.337 56.287 -0.002 0.000 0.981 117 K CB 0.513 33.016 32.500 0.005 0.000 0.933 117 K HN 0.670 nan 8.250 nan 0.000 0.477 118 L N 3.587 124.809 121.223 -0.002 0.000 2.352 118 L HA 0.513 4.853 4.340 0.000 0.000 0.269 118 L C 0.039 176.917 176.870 0.014 0.000 1.034 118 L CA -1.026 53.816 54.840 0.003 0.000 0.806 118 L CB 1.307 43.367 42.059 0.001 0.000 1.244 118 L HN 0.573 nan 8.230 nan 0.000 0.447 119 M N -0.524 119.091 119.600 0.024 0.000 2.456 119 M HA 0.462 4.942 4.480 0.000 0.000 0.324 119 M C -0.945 175.373 176.300 0.029 0.000 1.124 119 M CA -0.721 54.594 55.300 0.026 0.000 0.959 119 M CB 1.891 34.511 32.600 0.032 0.000 1.692 119 M HN 0.309 nan 8.290 nan 0.000 0.444 120 D N 3.239 123.653 120.400 0.024 0.000 2.371 120 D HA 0.439 5.080 4.640 0.000 0.000 0.256 120 D C -1.698 174.618 176.300 0.027 0.000 1.193 120 D CA 0.146 54.160 54.000 0.023 0.000 0.881 120 D CB 1.007 41.817 40.800 0.018 0.000 1.143 120 D HN 0.671 nan 8.370 nan 0.000 0.473 121 L N 3.317 124.559 121.223 0.031 0.000 2.434 121 L HA 0.418 4.758 4.340 0.000 0.000 0.260 121 L C -1.228 175.660 176.870 0.031 0.000 0.983 121 L CA -0.527 54.334 54.840 0.035 0.000 0.820 121 L CB 2.462 44.548 42.059 0.046 0.000 1.361 121 L HN 0.042 nan 8.230 nan 0.000 0.410 122 D N 2.895 123.313 120.400 0.030 0.000 2.795 122 D HA 0.234 4.874 4.640 0.000 0.000 0.335 122 D C -1.106 175.212 176.300 0.030 0.000 1.262 122 D CA 0.046 54.062 54.000 0.026 0.000 0.885 122 D CB 0.638 41.451 40.800 0.023 0.000 1.047 122 D HN 0.273 nan 8.370 nan 0.000 0.500 123 V N 2.045 121.976 119.914 0.029 0.000 2.415 123 V HA 0.045 4.166 4.120 0.000 0.000 0.267 123 V C 0.796 176.899 176.094 0.015 0.000 1.042 123 V CA -0.359 61.957 62.300 0.028 0.000 1.000 123 V CB 0.571 32.405 31.823 0.019 0.000 1.015 123 V HN 0.371 nan 8.190 nan 0.000 0.478 124 E N 5.067 125.285 120.200 0.030 0.000 2.641 124 E HA -0.087 4.263 4.350 0.000 0.000 0.272 124 E C -0.288 176.299 176.600 -0.022 0.000 0.990 124 E CA 0.708 57.119 56.400 0.018 0.000 0.971 124 E CB 0.423 30.159 29.700 0.060 0.000 0.967 124 E HN 0.717 nan 8.360 nan 0.000 0.464 125 Q N 1.938 121.720 119.800 -0.029 0.000 2.423 125 Q HA 0.525 4.865 4.340 0.000 0.000 0.278 125 Q C -1.408 174.557 176.000 -0.059 0.000 1.097 125 Q CA -1.006 54.765 55.803 -0.054 0.000 0.809 125 Q CB 1.725 30.434 28.738 -0.048 0.000 1.391 125 Q HN 0.318 nan 8.270 nan 0.000 0.428 126 L N 0.416 121.588 121.223 -0.085 0.000 2.362 126 L HA 0.653 4.993 4.340 0.000 0.000 0.271 126 L C -0.028 176.784 176.870 -0.097 0.000 1.002 126 L CA -0.146 54.641 54.840 -0.088 0.000 0.818 126 L CB 2.111 44.102 42.059 -0.113 0.000 1.298 126 L HN 0.749 nan 8.230 nan 0.000 0.420 127 G N 2.762 111.515 108.800 -0.079 0.000 2.339 127 G HA2 0.528 4.488 3.960 0.000 0.000 0.287 127 G HA3 0.528 4.488 3.960 0.000 0.000 0.287 127 G C -0.920 173.922 174.900 -0.096 0.000 1.163 127 G CA -0.154 44.901 45.100 -0.075 0.000 0.872 127 G HN 0.588 nan 8.290 nan 0.000 0.464 128 I N 3.812 124.314 120.570 -0.113 0.000 2.406 128 I HA 0.480 4.650 4.170 0.000 0.000 0.290 128 I C -1.938 174.141 176.117 -0.063 0.000 0.999 128 I CA -2.227 58.996 61.300 -0.128 0.000 1.124 128 I CB 2.276 40.112 38.000 -0.274 0.000 1.289 128 I HN 0.354 nan 8.210 nan 0.000 0.441 129 P HA 0.283 nan 4.420 nan 0.000 0.281 129 P C -1.505 175.787 177.300 -0.013 0.000 1.264 129 P CA -0.560 62.523 63.100 -0.029 0.000 0.824 129 P CB 0.540 32.218 31.700 -0.037 0.000 1.092 130 E N 1.185 121.377 120.200 -0.013 0.000 2.129 130 E HA 0.163 4.514 4.350 0.000 0.000 0.283 130 E C -0.419 176.148 176.600 -0.056 0.000 1.080 130 E CA -0.579 55.816 56.400 -0.007 0.000 0.867 130 E CB 0.432 30.133 29.700 0.002 0.000 1.056 130 E HN 0.528 nan 8.360 nan 0.000 0.404 131 Q N 2.740 122.470 119.800 -0.117 0.000 2.633 131 Q HA 0.428 4.769 4.340 0.000 0.000 0.292 131 Q C -0.899 174.921 176.000 -0.300 0.000 1.089 131 Q CA -1.066 54.597 55.803 -0.233 0.000 0.811 131 Q CB 1.575 30.103 28.738 -0.349 0.000 1.472 131 Q HN 0.486 nan 8.270 nan 0.000 0.464 132 E N 0.705 120.726 120.200 -0.298 0.000 2.134 132 E HA 0.263 4.613 4.350 0.000 0.000 0.278 132 E C -1.514 174.922 176.600 -0.273 0.000 0.959 132 E CA -0.465 55.815 56.400 -0.201 0.000 0.783 132 E CB 1.074 30.716 29.700 -0.096 0.000 1.095 132 E HN 0.407 nan 8.360 nan 0.000 0.399 133 Y N 1.459 121.762 120.300 0.005 0.000 2.326 133 Y HA 0.039 4.589 4.550 0.000 0.000 0.337 133 Y C 1.612 177.515 175.900 0.005 0.000 1.023 133 Y CA -0.244 57.862 58.100 0.009 0.000 1.143 133 Y CB 1.506 39.968 38.460 0.004 0.000 1.183 133 Y HN 0.557 nan 8.280 nan 0.000 0.485 134 S N 1.012 116.803 115.700 0.152 0.000 2.404 134 S HA -0.227 4.244 4.470 0.000 0.000 0.230 134 S C 0.440 175.091 174.600 0.086 0.000 1.046 134 S CA 1.133 59.387 58.200 0.090 0.000 1.135 134 S CB -0.337 62.911 63.200 0.080 0.000 1.056 134 S HN 0.647 nan 8.310 nan 0.000 0.426 135 C N 1.697 121.053 119.300 0.094 0.000 2.376 135 C HA 0.800 5.260 4.460 0.000 0.000 0.335 135 C C -0.053 174.953 174.990 0.027 0.000 1.229 135 C CA -0.933 58.113 59.018 0.047 0.000 1.867 135 C CB 0.997 28.751 27.740 0.023 0.000 2.319 135 C HN 0.317 nan 8.230 nan 0.000 0.515 136 V N 3.101 123.011 119.914 -0.006 0.000 2.447 136 V HA 0.377 4.498 4.120 0.000 0.000 0.292 136 V C -0.305 175.752 176.094 -0.062 0.000 1.021 136 V CA -0.348 61.920 62.300 -0.053 0.000 0.850 136 V CB 1.209 33.009 31.823 -0.038 0.000 1.005 136 V HN 0.732 nan 8.190 nan 0.000 0.426 137 V N 4.427 124.289 119.914 -0.086 0.000 2.481 137 V HA 0.543 4.663 4.120 0.000 0.000 0.286 137 V C 0.086 176.111 176.094 -0.115 0.000 1.042 137 V CA -0.546 61.706 62.300 -0.079 0.000 0.928 137 V CB 1.623 33.411 31.823 -0.058 0.000 0.986 137 V HN 0.929 nan 8.190 nan 0.000 0.462 138 K N 5.704 126.050 120.400 -0.089 0.000 2.328 138 K HA 0.949 5.269 4.320 0.000 0.000 0.246 138 K C -0.829 175.728 176.600 -0.072 0.000 0.955 138 K CA -0.774 55.449 56.287 -0.107 0.000 0.817 138 K CB 2.158 34.607 32.500 -0.086 0.000 1.208 138 K HN 0.886 nan 8.250 nan 0.000 0.432 139 M N -0.182 119.369 119.600 -0.081 0.000 3.118 139 M HA 0.344 4.825 4.480 0.000 0.000 0.276 139 M C -3.049 173.236 176.300 -0.025 0.000 1.099 139 M CA -1.613 53.670 55.300 -0.028 0.000 0.802 139 M CB 1.781 34.391 32.600 0.016 0.000 1.618 139 M HN 0.239 nan 8.290 nan 0.000 0.535 140 P HA 0.286 nan 4.420 nan 0.000 0.282 140 P C 0.364 177.703 177.300 0.066 0.000 1.262 140 P CA -0.033 63.083 63.100 0.027 0.000 0.773 140 P CB 1.263 32.982 31.700 0.032 0.000 0.879 141 S N 2.833 118.579 115.700 0.077 0.000 2.414 141 S HA -0.291 4.180 4.470 0.000 0.000 0.241 141 S C 2.190 176.887 174.600 0.163 0.000 1.079 141 S CA 1.878 60.184 58.200 0.176 0.000 1.087 141 S CB -1.924 61.422 63.200 0.242 0.000 0.927 141 S HN 0.590 nan 8.310 nan 0.000 0.456 142 G N 1.624 110.480 108.800 0.093 0.000 2.440 142 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 142 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 142 G C 1.339 176.254 174.900 0.025 0.000 1.154 142 G CA 1.035 46.164 45.100 0.049 0.000 0.767 142 G HN 0.743 nan 8.290 nan 0.000 0.552 143 E N -0.565 119.662 120.200 0.044 0.000 2.046 143 E HA -0.112 4.238 4.350 0.000 0.000 0.190 143 E C 2.101 178.700 176.600 -0.003 0.000 0.982 143 E CA 0.661 57.074 56.400 0.022 0.000 0.800 143 E CB -0.401 29.329 29.700 0.050 0.000 0.756 143 E HN 0.316 nan 8.360 nan 0.000 0.449 144 F N 1.308 121.198 119.950 -0.101 0.000 2.250 144 F HA -0.076 4.451 4.527 0.000 0.000 0.301 144 F C 1.869 177.561 175.800 -0.180 0.000 1.077 144 F CA 1.294 59.183 58.000 -0.184 0.000 1.348 144 F CB -0.413 38.499 39.000 -0.147 0.000 1.040 144 F HN 0.158 nan 8.300 nan 0.000 0.509 145 A N 1.023 123.700 122.820 -0.239 0.000 1.841 145 A HA -0.160 4.160 4.320 0.000 0.000 0.214 145 A C 2.322 179.710 177.584 -0.326 0.000 1.195 145 A CA 1.597 53.448 52.037 -0.310 0.000 0.611 145 A CB -0.784 18.141 19.000 -0.125 0.000 0.835 145 A HN 0.422 nan 8.150 nan 0.000 0.443 146 R N -0.386 119.986 120.500 -0.213 0.000 2.154 146 R HA -0.165 4.175 4.340 0.000 0.000 0.248 146 R C 1.889 178.035 176.300 -0.257 0.000 1.155 146 R CA 1.742 57.726 56.100 -0.194 0.000 0.979 146 R CB -0.670 29.556 30.300 -0.122 0.000 0.869 146 R HN 0.596 nan 8.270 nan 0.000 0.452 147 I N -0.108 120.265 120.570 -0.328 0.000 2.252 147 I HA -0.293 3.878 4.170 0.000 0.000 0.245 147 I C 2.300 178.169 176.117 -0.413 0.000 1.102 147 I CA 0.977 62.058 61.300 -0.365 0.000 1.385 147 I CB -0.224 37.482 38.000 -0.490 0.000 1.064 147 I HN 0.251 nan 8.210 nan 0.000 0.414 148 C N 0.277 119.258 119.300 -0.532 0.000 2.476 148 C HA -0.072 4.389 4.460 0.000 0.000 0.278 148 C C 2.820 177.608 174.990 -0.337 0.000 1.274 148 C CA 0.409 59.158 59.018 -0.449 0.000 1.713 148 C CB -1.169 26.238 27.740 -0.555 0.000 2.039 148 C HN 0.403 nan 8.230 nan 0.000 0.484 149 R N 0.915 121.218 120.500 -0.328 0.000 2.127 149 R HA -0.133 4.208 4.340 0.000 0.000 0.238 149 R C 1.558 177.578 176.300 -0.466 0.000 1.134 149 R CA 1.540 57.466 56.100 -0.290 0.000 0.975 149 R CB -0.332 29.838 30.300 -0.217 0.000 0.865 149 R HN 0.601 nan 8.270 nan 0.000 0.447 150 D N 0.454 120.609 120.400 -0.408 0.000 2.106 150 D HA -0.081 4.560 4.640 0.000 0.000 0.203 150 D C 1.956 178.027 176.300 -0.382 0.000 0.977 150 D CA 0.992 54.728 54.000 -0.439 0.000 0.844 150 D CB -0.247 40.403 40.800 -0.251 0.000 1.002 150 D HN 0.101 nan 8.370 nan 0.000 0.461 151 L N 0.809 121.887 121.223 -0.242 0.000 2.265 151 L HA -0.108 4.232 4.340 0.000 0.000 0.215 151 L C 2.399 179.200 176.870 -0.114 0.000 1.117 151 L CA 0.511 55.267 54.840 -0.139 0.000 0.782 151 L CB -0.236 41.773 42.059 -0.084 0.000 0.914 151 L HN -0.084 nan 8.230 nan 0.000 0.441 152 S N -0.836 114.772 115.700 -0.154 0.000 2.392 152 S HA -0.259 4.211 4.470 0.000 0.000 0.232 152 S C 1.668 176.330 174.600 0.104 0.000 1.041 152 S CA 1.545 59.723 58.200 -0.037 0.000 1.026 152 S CB -0.540 62.653 63.200 -0.012 0.000 0.845 152 S HN 0.628 nan 8.310 nan 0.000 0.465 153 H N -0.608 118.423 119.070 -0.065 0.000 2.547 153 H HA 0.133 4.690 4.556 0.000 0.000 0.272 153 H C 1.408 176.715 175.328 -0.034 0.000 0.989 153 H CA 0.161 56.180 56.048 -0.049 0.000 1.214 153 H CB 0.169 29.902 29.762 -0.047 0.000 1.389 153 H HN 0.308 nan 8.280 nan 0.000 0.577 154 I N 0.019 120.628 120.570 0.066 0.000 2.499 154 I HA 0.126 4.297 4.170 0.000 0.000 0.243 154 I C 1.526 177.659 176.117 0.028 0.000 1.085 154 I CA 0.810 62.131 61.300 0.035 0.000 1.422 154 I CB -0.493 37.513 38.000 0.011 0.000 1.165 154 I HN 0.182 nan 8.210 nan 0.000 0.440 155 G N 0.623 109.435 108.800 0.020 0.000 2.949 155 G HA2 0.381 4.341 3.960 0.000 0.000 0.285 155 G HA3 0.381 4.341 3.960 0.000 0.000 0.285 155 G C -0.869 174.041 174.900 0.017 0.000 1.395 155 G CA 0.046 45.158 45.100 0.020 0.000 0.901 155 G HN 0.222 nan 8.290 nan 0.000 0.519 156 D N -1.430 118.984 120.400 0.022 0.000 2.462 156 D HA 0.488 5.128 4.640 0.000 0.000 0.221 156 D C 0.316 176.640 176.300 0.041 0.000 1.173 156 D CA 0.179 54.193 54.000 0.023 0.000 0.831 156 D CB 0.625 41.441 40.800 0.026 0.000 1.001 156 D HN 0.643 nan 8.370 nan 0.000 0.499 157 A N -0.187 122.659 122.820 0.044 0.000 2.517 157 A HA 0.560 4.880 4.320 0.000 0.000 0.297 157 A C -1.498 176.131 177.584 0.075 0.000 1.050 157 A CA -0.785 51.292 52.037 0.067 0.000 0.694 157 A CB 2.093 21.128 19.000 0.057 0.000 1.277 157 A HN 0.153 nan 8.150 nan 0.000 0.400 158 V N 3.080 123.067 119.914 0.121 0.000 2.483 158 V HA 0.648 4.768 4.120 0.000 0.000 0.295 158 V C -0.617 175.585 176.094 0.179 0.000 1.035 158 V CA -0.406 61.987 62.300 0.155 0.000 0.896 158 V CB 1.703 33.637 31.823 0.185 0.000 0.986 158 V HN 0.809 nan 8.190 nan 0.000 0.447 159 V N 8.426 128.424 119.914 0.139 0.000 2.334 159 V HA 0.416 4.537 4.120 0.000 0.000 0.267 159 V C 0.269 176.456 176.094 0.154 0.000 1.040 159 V CA -0.307 62.053 62.300 0.101 0.000 0.866 159 V CB 0.688 32.537 31.823 0.043 0.000 1.019 159 V HN 0.658 nan 8.190 nan 0.000 0.468 160 I N 3.245 123.946 120.570 0.218 0.000 2.440 160 I HA 0.526 4.697 4.170 0.000 0.000 0.294 160 I C 0.458 176.606 176.117 0.052 0.000 0.995 160 I CA 0.033 61.442 61.300 0.181 0.000 1.306 160 I CB 1.579 39.798 38.000 0.365 0.000 1.407 160 I HN 0.568 nan 8.210 nan 0.000 0.501 161 S N 4.475 120.135 115.700 -0.067 0.000 2.548 161 S HA 0.210 4.680 4.470 0.000 0.000 0.168 161 S C -0.168 174.367 174.600 -0.109 0.000 1.068 161 S CA -0.476 57.689 58.200 -0.059 0.000 1.129 161 S CB 0.029 63.202 63.200 -0.046 0.000 1.435 161 S HN 0.819 nan 8.310 nan 0.000 0.410 168 K N 5.912 126.019 120.400 -0.488 0.000 2.541 168 K HA 0.728 5.049 4.320 0.000 0.000 0.250 168 K C -1.981 174.341 176.600 -0.463 0.000 0.950 168 K CA -0.473 55.580 56.287 -0.389 0.000 0.805 168 K CB 1.523 33.930 32.500 -0.156 0.000 1.166 168 K HN 0.494 nan 8.250 nan 0.000 0.430 169 F N 1.822 121.800 119.950 0.047 0.000 2.425 169 F HA 0.638 5.165 4.527 0.000 0.000 0.331 169 F C 0.530 176.348 175.800 0.030 0.000 1.085 169 F CA -0.623 57.409 58.000 0.053 0.000 1.028 169 F CB 2.169 41.203 39.000 0.056 0.000 1.177 169 F HN 0.598 nan 8.300 nan 0.000 0.487 170 S N 1.516 117.341 115.700 0.208 0.000 2.565 170 S HA 0.925 5.396 4.470 0.000 0.000 0.269 170 S C -1.431 173.222 174.600 0.087 0.000 1.153 170 S CA -0.064 58.203 58.200 0.113 0.000 0.835 170 S CB 1.597 64.838 63.200 0.068 0.000 1.122 170 S HN 1.400 nan 8.310 nan 0.000 0.462 171 A N 1.234 124.087 122.820 0.054 0.000 2.536 171 A HA 0.968 5.289 4.320 0.000 0.000 0.293 171 A C -0.721 176.880 177.584 0.027 0.000 1.119 171 A CA -0.115 51.946 52.037 0.040 0.000 0.654 171 A CB 0.705 19.724 19.000 0.032 0.000 1.291 171 A HN 2.411 nan 8.150 nan 0.000 0.439 172 S N -1.409 114.305 115.700 0.023 0.000 2.614 172 S HA 0.820 5.290 4.470 0.000 0.000 0.280 172 S C -0.340 174.271 174.600 0.017 0.000 1.111 172 S CA 0.253 58.464 58.200 0.018 0.000 0.847 172 S CB 0.739 63.949 63.200 0.017 0.000 1.079 172 S HN 2.670 nan 8.310 nan 0.000 0.452 173 G N 0.548 109.358 108.800 0.015 0.000 2.650 173 G HA2 0.516 4.476 3.960 0.000 0.000 0.310 173 G HA3 0.516 4.476 3.960 0.000 0.000 0.310 173 G C 0.064 174.971 174.900 0.011 0.000 1.270 173 G CA 0.057 45.165 45.100 0.014 0.000 0.810 173 G HN 0.827 nan 8.290 nan 0.000 0.493 174 E N -0.670 119.535 120.200 0.009 0.000 2.147 174 E HA -0.216 4.134 4.350 0.000 0.000 0.199 174 E C 2.361 178.965 176.600 0.007 0.000 1.005 174 E CA 2.103 58.507 56.400 0.007 0.000 0.810 174 E CB -0.265 29.437 29.700 0.005 0.000 0.736 174 E HN 0.443 nan 8.360 nan 0.000 0.460 175 L N -3.702 117.525 121.223 0.008 0.000 2.249 175 L HA 0.418 4.758 4.340 0.000 0.000 0.207 175 L C 1.323 178.198 176.870 0.008 0.000 1.090 175 L CA 0.594 55.439 54.840 0.008 0.000 0.802 175 L CB 0.133 42.198 42.059 0.009 0.000 0.947 175 L HN 0.188 nan 8.230 nan 0.000 0.453 176 G N 0.363 109.169 108.800 0.010 0.000 2.564 176 G HA2 0.200 4.160 3.960 0.000 0.000 0.139 176 G HA3 0.200 4.160 3.960 0.000 0.000 0.139 176 G C -1.811 173.095 174.900 0.012 0.000 1.147 176 G CA -0.082 45.024 45.100 0.010 0.000 1.031 176 G HN 0.561 nan 8.290 nan 0.000 0.482 177 N N -1.047 117.660 118.700 0.012 0.000 2.853 177 N HA 0.772 5.513 4.740 0.000 0.000 0.258 177 N C -0.343 175.175 175.510 0.014 0.000 1.444 177 N CA 0.075 53.134 53.050 0.014 0.000 0.837 177 N CB 1.512 40.008 38.487 0.014 0.000 1.489 177 N HN 1.536 nan 8.380 nan 0.000 0.529 178 G N -1.197 107.614 108.800 0.018 0.000 2.677 178 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 178 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 178 G C -1.947 172.972 174.900 0.032 0.000 1.435 178 G CA -0.898 44.213 45.100 0.019 0.000 0.826 178 G HN 1.096 nan 8.290 nan 0.000 0.491 179 N N -1.470 117.252 118.700 0.036 0.000 2.591 179 N HA 0.691 5.431 4.740 0.000 0.000 0.263 179 N C -1.367 174.183 175.510 0.067 0.000 1.308 179 N CA -0.953 52.132 53.050 0.058 0.000 0.837 179 N CB 1.955 40.468 38.487 0.044 0.000 1.548 179 N HN 0.509 nan 8.380 nan 0.000 0.493 180 I N -0.606 120.034 120.570 0.116 0.000 2.498 180 I HA 0.413 4.584 4.170 0.000 0.000 0.290 180 I C -0.827 175.359 176.117 0.116 0.000 1.032 180 I CA -0.855 60.526 61.300 0.134 0.000 1.073 180 I CB 2.100 40.221 38.000 0.201 0.000 1.251 180 I HN 0.543 nan 8.210 nan 0.000 0.426 181 K N 7.024 127.464 120.400 0.067 0.000 2.394 181 K HA 0.686 5.006 4.320 0.000 0.000 0.260 181 K C -1.726 174.895 176.600 0.035 0.000 0.967 181 K CA -0.247 56.051 56.287 0.019 0.000 0.855 181 K CB 1.007 33.510 32.500 0.004 0.000 1.101 181 K HN 0.553 nan 8.250 nan 0.000 0.433 182 L N 2.536 123.770 121.223 0.018 0.000 2.341 182 L HA 0.602 4.942 4.340 0.000 0.000 0.278 182 L C -0.183 176.683 176.870 -0.006 0.000 1.005 182 L CA -0.655 54.206 54.840 0.034 0.000 0.818 182 L CB 2.017 44.132 42.059 0.094 0.000 1.259 182 L HN 0.589 nan 8.230 nan 0.000 0.418 183 S N 1.024 116.724 115.700 0.000 0.000 2.697 183 S HA 0.540 5.011 4.470 0.000 0.000 0.289 183 S C -0.892 173.707 174.600 -0.001 0.000 1.149 183 S CA -0.241 57.953 58.200 -0.009 0.000 0.850 183 S CB 1.573 64.763 63.200 -0.016 0.000 1.151 183 S HN 0.749 nan 8.310 nan 0.000 0.491 184 Q N -0.327 119.470 119.800 -0.005 0.000 0.461 184 Q HA -0.186 4.154 4.340 0.000 0.000 0.354 184 Q C -1.116 174.885 176.000 0.001 0.000 1.083 184 Q CA 1.298 57.100 55.803 -0.003 0.000 0.268 184 Q CB -1.148 27.589 28.738 -0.002 0.000 5.584 184 Q HN 0.784 nan 8.270 nan 0.000 0.327 194 A N 1.817 124.643 122.820 0.009 0.000 2.489 194 A HA 0.355 4.675 4.320 0.000 0.000 0.289 194 A C 0.149 177.734 177.584 0.002 0.000 1.216 194 A CA 0.361 52.400 52.037 0.004 0.000 0.883 194 A CB -0.143 18.857 19.000 -0.001 0.000 1.110 194 A HN 0.020 nan 8.150 nan 0.000 0.523 195 V N 4.549 124.466 119.914 0.005 0.000 2.349 195 V HA 0.389 4.510 4.120 0.000 0.000 0.284 195 V C 0.161 176.253 176.094 -0.004 0.000 1.014 195 V CA -0.360 61.944 62.300 0.006 0.000 0.826 195 V CB 1.335 33.172 31.823 0.023 0.000 1.009 195 V HN 0.932 nan 8.190 nan 0.000 0.431 196 T N 4.696 119.241 114.554 -0.015 0.000 2.952 196 T HA 0.773 5.123 4.350 0.000 0.000 0.286 196 T C -0.415 174.270 174.700 -0.024 0.000 1.024 196 T CA -0.705 61.384 62.100 -0.019 0.000 1.029 196 T CB 2.305 71.159 68.868 -0.023 0.000 1.094 196 T HN 0.263 nan 8.240 nan 0.000 0.515 197 I N 0.778 121.335 120.570 -0.022 0.000 2.828 197 I HA 0.449 4.619 4.170 0.000 0.000 0.302 197 I C -0.419 175.687 176.117 -0.018 0.000 1.101 197 I CA -0.774 60.511 61.300 -0.024 0.000 1.031 197 I CB 2.435 40.420 38.000 -0.024 0.000 1.231 197 I HN 0.752 nan 8.210 nan 0.000 0.427 198 E N 4.634 124.825 120.200 -0.015 0.000 2.316 198 E HA 0.410 4.760 4.350 0.000 0.000 0.254 198 E C -1.234 175.369 176.600 0.004 0.000 0.902 198 E CA -0.464 55.934 56.400 -0.005 0.000 0.801 198 E CB 2.333 32.032 29.700 -0.002 0.000 1.270 198 E HN 0.304 nan 8.360 nan 0.000 0.414 199 M N 3.003 122.605 119.600 0.003 0.000 2.259 199 M HA 0.287 4.767 4.480 0.000 0.000 0.304 199 M C -0.528 175.777 176.300 0.008 0.000 1.019 199 M CA -0.425 54.879 55.300 0.006 0.000 0.922 199 M CB 1.254 33.853 32.600 -0.001 0.000 1.600 199 M HN 0.398 nan 8.290 nan 0.000 0.433 200 N N 1.524 120.233 118.700 0.014 0.000 2.181 200 N HA 0.199 4.939 4.740 0.000 0.000 0.207 200 N C -1.161 174.355 175.510 0.011 0.000 1.182 200 N CA -0.241 52.815 53.050 0.011 0.000 0.893 200 N CB 0.785 39.278 38.487 0.010 0.000 1.032 200 N HN 0.509 nan 8.380 nan 0.000 0.513 201 E N -0.091 120.118 120.200 0.015 0.000 2.406 201 E HA 0.294 4.644 4.350 0.000 0.000 0.297 201 E C -2.922 173.687 176.600 0.015 0.000 0.917 201 E CA -1.696 54.712 56.400 0.014 0.000 0.795 201 E CB 2.183 31.893 29.700 0.017 0.000 1.285 201 E HN -0.079 nan 8.360 nan 0.000 0.400 202 P HA -0.078 nan 4.420 nan 0.000 0.263 202 P C -0.967 176.340 177.300 0.013 0.000 1.162 202 P CA 0.268 63.371 63.100 0.004 0.000 0.758 202 P CB 0.446 32.145 31.700 -0.001 0.000 0.773 203 V N 3.708 123.632 119.914 0.016 0.000 2.851 203 V HA 0.371 4.492 4.120 0.000 0.000 0.307 203 V C -0.325 175.785 176.094 0.026 0.000 1.129 203 V CA -0.280 62.038 62.300 0.030 0.000 0.932 203 V CB 2.287 34.145 31.823 0.058 0.000 1.024 203 V HN 0.543 nan 8.190 nan 0.000 0.426 204 Q N 4.458 124.269 119.800 0.018 0.000 3.557 204 Q HA 0.496 4.836 4.340 0.000 0.000 0.264 204 Q C -1.689 174.291 176.000 -0.033 0.000 0.850 204 Q CA -0.337 55.467 55.803 0.002 0.000 0.833 204 Q CB 0.820 29.553 28.738 -0.009 0.000 1.505 204 Q HN 0.693 nan 8.270 nan 0.000 0.402 205 L N -0.012 121.180 121.223 -0.052 0.000 2.488 205 L HA 0.690 5.030 4.340 0.000 0.000 0.249 205 L C 0.174 176.806 176.870 -0.395 0.000 1.151 205 L CA -0.529 54.157 54.840 -0.256 0.000 0.806 205 L CB 1.497 43.325 42.059 -0.384 0.000 1.261 205 L HN 0.173 nan 8.230 nan 0.000 0.484 206 T N 0.412 114.553 114.554 -0.689 0.000 3.031 206 T HA 0.608 4.958 4.350 0.000 0.000 0.305 206 T C -1.078 173.277 174.700 -0.574 0.000 0.985 206 T CA -0.307 61.523 62.100 -0.450 0.000 1.008 206 T CB 0.476 69.227 68.868 -0.195 0.000 1.005 206 T HN 0.116 nan 8.240 nan 0.000 0.444 207 F N 1.193 121.187 119.950 0.073 0.000 2.598 207 F HA 0.773 5.300 4.527 0.000 0.000 0.327 207 F C 0.477 176.319 175.800 0.069 0.000 1.057 207 F CA -1.455 56.589 58.000 0.075 0.000 0.957 207 F CB 1.206 40.261 39.000 0.092 0.000 1.278 207 F HN 0.564 nan 8.300 nan 0.000 0.484 208 A N 2.007 125.009 122.820 0.303 0.000 2.310 208 A HA 0.462 4.782 4.320 0.000 0.000 0.300 208 A C 0.891 178.574 177.584 0.165 0.000 1.269 208 A CA -0.359 51.818 52.037 0.234 0.000 0.909 208 A CB -0.154 19.049 19.000 0.337 0.000 1.144 208 A HN 0.948 nan 8.150 nan 0.000 0.540 209 L N 2.052 123.317 121.223 0.070 0.000 2.043 209 L HA -0.256 4.084 4.340 0.000 0.000 0.212 209 L C 2.742 179.541 176.870 -0.118 0.000 1.075 209 L CA 2.042 56.855 54.840 -0.044 0.000 0.752 209 L CB -0.441 41.584 42.059 -0.058 0.000 0.891 209 L HN 0.956 nan 8.230 nan 0.000 0.432 210 R N -0.577 119.873 120.500 -0.083 0.000 2.133 210 R HA -0.273 4.067 4.340 0.000 0.000 0.245 210 R C 2.353 178.472 176.300 -0.302 0.000 1.137 210 R CA 2.394 58.364 56.100 -0.217 0.000 0.947 210 R CB -0.528 29.676 30.300 -0.160 0.000 0.865 210 R HN 0.263 nan 8.270 nan 0.000 0.437 211 Y N 0.451 120.729 120.300 -0.037 0.000 2.145 211 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 211 Y C 2.291 177.732 175.900 -0.765 0.000 1.145 211 Y CA 1.577 59.573 58.100 -0.174 0.000 1.148 211 Y CB -0.333 38.025 38.460 -0.170 0.000 0.981 211 Y HN 0.049 nan 8.280 nan 0.000 0.507 212 L N -0.093 120.789 121.223 -0.568 0.000 2.042 212 L HA -0.290 4.050 4.340 0.000 0.000 0.210 212 L C 2.118 178.732 176.870 -0.426 0.000 1.076 212 L CA 1.297 55.768 54.840 -0.614 0.000 0.749 212 L CB -0.611 41.260 42.059 -0.313 0.000 0.893 212 L HN 0.342 nan 8.230 nan 0.000 0.432 213 N N -0.215 118.255 118.700 -0.383 0.000 2.166 213 N HA -0.178 4.562 4.740 0.000 0.000 0.186 213 N C 1.828 177.136 175.510 -0.338 0.000 1.019 213 N CA 1.441 54.267 53.050 -0.374 0.000 0.856 213 N CB -0.244 37.996 38.487 -0.411 0.000 0.993 213 N HN 0.208 nan 8.380 nan 0.000 0.426 214 F N 1.057 120.894 119.950 -0.189 0.000 2.075 214 F HA -0.122 4.406 4.527 0.000 0.000 0.297 214 F C 2.155 177.972 175.800 0.029 0.000 1.113 214 F CA 0.835 58.810 58.000 -0.041 0.000 1.218 214 F CB -0.884 38.148 39.000 0.052 0.000 0.984 214 F HN -0.063 nan 8.300 nan 0.000 0.472 215 F N 0.503 120.389 119.950 -0.107 0.000 2.184 215 F HA -0.235 4.293 4.527 0.000 0.000 0.301 215 F C 2.740 178.215 175.800 -0.542 0.000 1.076 215 F CA 1.575 59.147 58.000 -0.713 0.000 1.295 215 F CB -2.403 36.257 39.000 -0.566 0.000 1.026 215 F HN 0.087 nan 8.300 nan 0.000 0.494 216 T N -2.595 111.930 114.554 -0.048 0.000 3.160 216 T HA -0.027 4.323 4.350 0.000 0.000 0.257 216 T C 1.476 176.108 174.700 -0.114 0.000 1.147 216 T CA 0.186 62.260 62.100 -0.044 0.000 1.064 216 T CB -0.256 68.572 68.868 -0.067 0.000 0.949 216 T HN 0.124 nan 8.240 nan 0.000 0.526 217 K N 1.185 121.527 120.400 -0.096 0.000 2.439 217 K HA 0.221 4.541 4.320 0.000 0.000 0.197 217 K C 2.182 178.709 176.600 -0.121 0.000 1.041 217 K CA 0.860 57.110 56.287 -0.062 0.000 0.970 217 K CB -0.306 32.209 32.500 0.026 0.000 0.773 217 K HN 0.552 nan 8.250 nan 0.000 0.479 218 A N 1.042 123.686 122.820 -0.293 0.000 2.208 218 A HA -0.022 4.298 4.320 0.000 0.000 0.209 218 A C 1.962 179.225 177.584 -0.535 0.000 1.161 218 A CA 0.808 52.561 52.037 -0.474 0.000 0.782 218 A CB -0.510 18.054 19.000 -0.726 0.000 0.816 218 A HN 0.164 nan 8.150 nan 0.000 0.477 219 T N 1.462 115.821 114.554 -0.326 0.000 2.760 219 T HA -0.118 4.233 4.350 0.000 0.000 0.269 219 T C -0.487 174.231 174.700 0.030 0.000 1.047 219 T CA 2.051 64.152 62.100 0.001 0.000 1.139 219 T CB -0.938 67.964 68.868 0.057 0.000 0.855 219 T HN 0.445 nan 8.240 nan 0.000 0.471 220 P HA 0.190 nan 4.420 nan 0.000 0.236 220 P C 1.089 178.404 177.300 0.026 0.000 1.177 220 P CA 0.490 63.596 63.100 0.010 0.000 0.773 220 P CB -0.153 31.544 31.700 -0.006 0.000 0.878 221 L N -1.996 119.244 121.223 0.028 0.000 2.552 221 L HA 0.091 4.431 4.340 0.000 0.000 0.227 221 L C 0.795 177.721 176.870 0.093 0.000 1.146 221 L CA 0.473 55.344 54.840 0.052 0.000 0.858 221 L CB -0.016 42.074 42.059 0.052 0.000 0.969 221 L HN -0.037 nan 8.230 nan 0.000 0.451 222 S N -1.734 114.043 115.700 0.129 0.000 2.570 222 S HA 0.111 4.582 4.470 0.000 0.000 0.286 222 S C 0.550 175.229 174.600 0.131 0.000 1.143 222 S CA -0.199 58.087 58.200 0.143 0.000 0.921 222 S CB 1.268 64.603 63.200 0.225 0.000 1.108 222 S HN 0.103 nan 8.310 nan 0.000 0.456 223 S N 2.608 118.354 115.700 0.076 0.000 2.607 223 S HA 0.236 4.707 4.470 0.000 0.000 0.224 223 S C 0.513 175.140 174.600 0.045 0.000 0.969 223 S CA 0.366 58.602 58.200 0.060 0.000 0.927 223 S CB -0.333 62.888 63.200 0.036 0.000 0.772 223 S HN 0.750 nan 8.310 nan 0.000 0.533 224 T N 1.031 115.602 114.554 0.029 0.000 2.893 224 T HA 0.681 5.031 4.350 0.000 0.000 0.291 224 T C -1.087 173.528 174.700 -0.143 0.000 1.028 224 T CA -0.587 61.489 62.100 -0.040 0.000 0.995 224 T CB 1.937 70.771 68.868 -0.056 0.000 1.051 224 T HN 0.076 nan 8.240 nan 0.000 0.470 225 V N 1.498 121.263 119.914 -0.248 0.000 3.046 225 V HA 0.826 4.946 4.120 0.000 0.000 0.316 225 V C -0.959 174.884 176.094 -0.418 0.000 1.104 225 V CA -0.374 61.611 62.300 -0.525 0.000 1.006 225 V CB 2.578 34.005 31.823 -0.660 0.000 1.058 225 V HN 1.052 nan 8.190 nan 0.000 0.440 226 T N 5.407 119.673 114.554 -0.479 0.000 2.879 226 T HA 0.570 4.920 4.350 0.000 0.000 0.290 226 T C -0.676 173.771 174.700 -0.422 0.000 0.993 226 T CA -0.313 61.566 62.100 -0.368 0.000 0.975 226 T CB 1.159 69.863 68.868 -0.275 0.000 0.981 226 T HN 0.494 nan 8.240 nan 0.000 0.439 227 L N 1.669 122.663 121.223 -0.381 0.000 2.416 227 L HA 0.810 5.151 4.340 0.000 0.000 0.262 227 L C 0.329 177.021 176.870 -0.297 0.000 1.093 227 L CA -0.767 53.863 54.840 -0.350 0.000 0.801 227 L CB 1.312 43.202 42.059 -0.281 0.000 1.191 227 L HN 0.564 nan 8.230 nan 0.000 0.459 228 S N 2.298 117.790 115.700 -0.347 0.000 2.592 228 S HA 0.720 5.191 4.470 0.000 0.000 0.275 228 S C -0.830 173.523 174.600 -0.411 0.000 1.169 228 S CA -0.747 57.180 58.200 -0.456 0.000 0.958 228 S CB 1.691 64.396 63.200 -0.825 0.000 1.095 228 S HN 0.638 nan 8.310 nan 0.000 0.471 229 M N 0.672 120.204 119.600 -0.113 0.000 2.682 229 M HA 0.825 5.305 4.480 0.000 0.000 0.272 229 M C -1.664 174.804 176.300 0.280 0.000 1.232 229 M CA -0.661 54.712 55.300 0.122 0.000 0.849 229 M CB 2.047 34.741 32.600 0.156 0.000 1.695 229 M HN 0.389 nan 8.290 nan 0.000 0.481 230 S N 0.531 116.410 115.700 0.299 0.000 2.537 230 S HA 0.794 5.264 4.470 0.000 0.000 0.270 230 S C -0.493 174.197 174.600 0.151 0.000 1.142 230 S CA -0.566 57.756 58.200 0.204 0.000 0.870 230 S CB 1.829 65.136 63.200 0.178 0.000 1.112 230 S HN 1.090 nan 8.310 nan 0.000 0.466 231 A N 1.238 124.114 122.820 0.092 0.000 2.567 231 A HA 0.340 4.660 4.320 0.000 0.000 0.236 231 A C 0.375 177.998 177.584 0.065 0.000 1.088 231 A CA 0.322 52.396 52.037 0.062 0.000 0.776 231 A CB -0.542 18.479 19.000 0.035 0.000 1.033 231 A HN 0.957 nan 8.150 nan 0.000 0.513 232 D N -2.314 118.111 120.400 0.042 0.000 2.782 232 D HA -0.133 4.507 4.640 0.000 0.000 0.230 232 D C -0.037 176.304 176.300 0.068 0.000 1.165 232 D CA 1.741 55.764 54.000 0.039 0.000 0.664 232 D CB -1.731 39.084 40.800 0.024 0.000 1.056 232 D HN 1.514 nan 8.370 nan 0.000 0.423 233 V N -5.584 114.398 119.914 0.113 0.000 3.120 233 V HA 0.687 4.807 4.120 0.000 0.000 0.303 233 V C -2.769 173.472 176.094 0.246 0.000 1.238 233 V CA -2.086 60.309 62.300 0.157 0.000 1.008 233 V CB 2.532 34.447 31.823 0.153 0.000 1.064 233 V HN -0.292 nan 8.190 nan 0.000 0.434 234 P HA 0.178 nan 4.420 nan 0.000 0.263 234 P C -0.403 177.091 177.300 0.323 0.000 1.175 234 P CA 0.239 63.528 63.100 0.314 0.000 0.761 234 P CB 0.264 32.132 31.700 0.280 0.000 0.794 235 L N 4.780 126.171 121.223 0.279 0.000 2.417 235 L HA 0.397 4.737 4.340 0.000 0.000 0.268 235 L C -0.561 176.253 176.870 -0.094 0.000 1.158 235 L CA -0.114 54.724 54.840 -0.002 0.000 0.819 235 L CB 0.972 42.750 42.059 -0.469 0.000 1.112 235 L HN 0.124 nan 8.230 nan 0.000 0.458 236 V N 6.083 125.811 119.914 -0.310 0.000 2.483 236 V HA 0.547 4.667 4.120 0.000 0.000 0.297 236 V C -0.988 174.832 176.094 -0.457 0.000 1.027 236 V CA -0.446 61.538 62.300 -0.528 0.000 0.855 236 V CB 2.050 33.452 31.823 -0.702 0.000 0.995 236 V HN 0.565 nan 8.190 nan 0.000 0.424 237 V N 6.375 126.069 119.914 -0.367 0.000 2.417 237 V HA 0.591 4.711 4.120 0.000 0.000 0.291 237 V C -0.246 175.718 176.094 -0.217 0.000 1.024 237 V CA -0.491 61.647 62.300 -0.271 0.000 0.861 237 V CB 1.718 33.524 31.823 -0.029 0.000 0.985 237 V HN 0.952 nan 8.190 nan 0.000 0.436 238 E N 3.715 123.709 120.200 -0.342 0.000 2.246 238 E HA 0.532 4.883 4.350 0.000 0.000 0.266 238 E C -2.044 174.366 176.600 -0.317 0.000 0.880 238 E CA -0.598 55.662 56.400 -0.233 0.000 0.762 238 E CB 1.616 31.153 29.700 -0.272 0.000 1.180 238 E HN 0.615 nan 8.360 nan 0.000 0.416 239 Y N 2.555 122.865 120.300 0.018 0.000 2.335 239 Y HA 0.352 4.903 4.550 0.001 0.000 0.338 239 Y C -0.308 175.623 175.900 0.052 0.000 0.977 239 Y CA -0.922 57.201 58.100 0.038 0.000 1.114 239 Y CB 1.691 40.204 38.460 0.088 0.000 1.182 239 Y HN 0.267 nan 8.280 nan 0.000 0.463 240 K N 4.340 124.831 120.400 0.152 0.000 2.253 240 K HA 0.463 4.783 4.320 0.000 0.000 0.277 240 K C -1.073 175.589 176.600 0.103 0.000 1.053 240 K CA -0.531 55.831 56.287 0.125 0.000 0.892 240 K CB 1.030 33.573 32.500 0.072 0.000 1.102 240 K HN 0.481 nan 8.250 nan 0.000 0.469 241 I N 3.113 123.733 120.570 0.084 0.000 2.505 241 I HA -0.002 4.169 4.170 0.000 0.000 0.287 241 I C 0.632 176.759 176.117 0.017 0.000 1.104 241 I CA 0.241 61.565 61.300 0.040 0.000 1.387 241 I CB 0.657 38.664 38.000 0.012 0.000 1.404 241 I HN 0.645 nan 8.210 nan 0.000 0.528 242 A N 4.402 127.229 122.820 0.013 0.000 2.511 242 A HA 0.197 4.517 4.320 0.000 0.000 0.242 242 A C 0.759 178.337 177.584 -0.010 0.000 1.069 242 A CA -0.107 51.934 52.037 0.007 0.000 0.763 242 A CB -0.244 18.760 19.000 0.006 0.000 1.001 242 A HN 0.872 nan 8.150 nan 0.000 0.498 243 D N -0.516 119.881 120.400 -0.006 0.000 2.945 243 D HA -0.223 4.417 4.640 0.000 0.000 0.225 243 D C 0.456 176.739 176.300 -0.029 0.000 1.158 243 D CA 2.061 56.053 54.000 -0.013 0.000 0.805 243 D CB -1.066 39.725 40.800 -0.014 0.000 1.098 243 D HN 0.885 nan 8.370 nan 0.000 0.426 244 M N -5.100 114.480 119.600 -0.033 0.000 1.830 244 M HA 0.349 4.829 4.480 0.000 0.000 0.399 244 M C 0.623 176.887 176.300 -0.060 0.000 0.822 244 M CA 0.485 55.753 55.300 -0.054 0.000 1.183 244 M CB 0.906 33.441 32.600 -0.109 0.000 2.400 244 M HN 0.157 nan 8.290 nan 0.000 0.857 245 G N 0.812 109.583 108.800 -0.049 0.000 2.398 245 G HA2 0.335 4.295 3.960 0.000 0.000 0.251 245 G HA3 0.335 4.295 3.960 0.000 0.000 0.251 245 G C -1.822 173.066 174.900 -0.019 0.000 1.277 245 G CA -0.227 44.807 45.100 -0.111 0.000 0.927 245 G HN 0.937 nan 8.290 nan 0.000 0.477 246 H N -1.932 117.139 119.070 0.002 0.000 2.990 246 H HA 0.732 5.288 4.556 0.000 0.000 0.336 246 H C -2.095 173.225 175.328 -0.013 0.000 1.306 246 H CA -0.975 55.076 56.048 0.006 0.000 1.118 246 H CB 2.087 31.845 29.762 -0.006 0.000 1.856 246 H HN 0.992 nan 8.280 nan 0.000 0.538 247 L N 2.209 123.570 121.223 0.229 0.000 2.462 247 L HA 0.325 4.665 4.340 0.000 0.000 0.255 247 L C -0.943 175.929 176.870 0.002 0.000 1.076 247 L CA -0.334 54.548 54.840 0.070 0.000 0.920 247 L CB 0.844 42.937 42.059 0.056 0.000 1.214 247 L HN 0.516 nan 8.230 nan 0.000 0.472 248 K N 4.370 124.716 120.400 -0.089 0.000 2.248 248 K HA 0.375 4.695 4.320 0.000 0.000 0.281 248 K C -1.189 175.164 176.600 -0.412 0.000 1.054 248 K CA -0.332 55.809 56.287 -0.243 0.000 0.903 248 K CB 0.849 33.157 32.500 -0.320 0.000 1.077 248 K HN 0.335 nan 8.250 nan 0.000 0.474 249 Y N 1.728 121.749 120.300 -0.465 0.000 2.352 249 Y HA 0.278 4.828 4.550 0.000 0.000 0.326 249 Y C -0.238 175.254 175.900 -0.681 0.000 1.166 249 Y CA -0.663 57.039 58.100 -0.663 0.000 1.182 249 Y CB 0.882 38.533 38.460 -1.348 0.000 1.216 249 Y HN 0.400 nan 8.280 nan 0.000 0.474 250 Y N 2.202 122.395 120.300 -0.179 0.000 2.462 250 Y HA 0.613 5.163 4.550 0.000 0.000 0.346 250 Y C -1.076 174.901 175.900 0.128 0.000 0.976 250 Y CA -1.170 56.920 58.100 -0.018 0.000 1.044 250 Y CB 1.996 40.446 38.460 -0.017 0.000 1.230 250 Y HN 0.419 nan 8.280 nan 0.000 0.455 251 L N 2.273 123.705 121.223 0.349 0.000 2.464 251 L HA 0.906 5.246 4.340 0.000 0.000 0.266 251 L C -0.805 176.253 176.870 0.313 0.000 0.965 251 L CA -0.700 54.349 54.840 0.348 0.000 0.833 251 L CB 1.565 43.872 42.059 0.413 0.000 1.296 251 L HN 0.718 nan 8.230 nan 0.000 0.405 252 A N 5.956 128.910 122.820 0.223 0.000 2.332 252 A HA 0.806 5.126 4.320 0.000 0.000 0.258 252 A C -2.485 175.264 177.584 0.276 0.000 1.087 252 A CA -0.961 51.211 52.037 0.225 0.000 0.802 252 A CB -0.429 18.641 19.000 0.117 0.000 1.042 252 A HN 0.592 nan 8.150 nan 0.000 0.489 253 P HA 0.333 nan 4.420 nan 0.000 0.278 253 P C -0.540 176.731 177.300 -0.050 0.000 1.266 253 P CA -0.519 62.534 63.100 -0.078 0.000 0.807 253 P CB 0.669 32.226 31.700 -0.239 0.000 1.094 254 K N 0.000 120.339 120.400 -0.102 0.000 2.780 254 K HA 0.000 4.320 4.320 0.000 0.000 0.191 254 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 254 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543