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 3ish_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH H 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 4.307 124.959 120.570 0.136 0.000 2.826 2 I HA -0.136 4.037 4.170 0.006 0.000 0.295 2 I C 0.503 176.706 176.117 0.143 0.000 1.213 2 I CA 0.344 61.736 61.300 0.153 0.000 1.436 2 I CB 0.268 38.398 38.000 0.216 0.000 1.348 2 I HN 0.709 nan 8.210 nan 0.000 0.570 3 D N 4.014 124.488 120.400 0.124 0.000 2.123 3 D HA -0.044 4.599 4.640 0.006 0.000 0.200 3 D C 0.352 176.741 176.300 0.149 0.000 0.976 3 D CA 1.152 55.230 54.000 0.131 0.000 0.831 3 D CB 0.157 41.017 40.800 0.100 0.000 0.974 3 D HN 0.510 nan 8.370 nan 0.000 0.469 4 C N 0.755 120.129 119.300 0.123 0.000 2.516 4 C HA 0.708 5.172 4.460 0.006 0.000 0.338 4 C C -1.064 173.995 174.990 0.115 0.000 1.132 4 C CA -0.700 58.382 59.018 0.108 0.000 1.310 4 C CB 0.506 28.288 27.740 0.069 0.000 1.898 4 C HN 0.247 nan 8.230 nan 0.000 0.452 5 A N 6.683 129.571 122.820 0.114 0.000 2.249 5 A HA 0.720 5.044 4.320 0.006 0.000 0.314 5 A C -0.474 177.167 177.584 0.094 0.000 1.290 5 A CA -0.335 51.803 52.037 0.168 0.000 0.893 5 A CB 0.145 19.186 19.000 0.068 0.000 1.165 5 A HN 0.860 nan 8.150 nan 0.000 0.530 6 I N 4.488 125.155 120.570 0.161 0.000 2.297 6 I HA 0.206 4.379 4.170 0.006 0.000 0.291 6 I C -0.482 175.717 176.117 0.137 0.000 1.033 6 I CA -0.357 61.002 61.300 0.098 0.000 1.253 6 I CB 0.898 38.933 38.000 0.059 0.000 1.396 6 I HN 0.420 nan 8.210 nan 0.000 0.476 7 I N 5.997 126.593 120.570 0.043 0.000 2.291 7 I HA 0.551 4.724 4.170 0.006 0.000 0.290 7 I C 0.700 176.845 176.117 0.048 0.000 1.050 7 I CA -0.218 61.099 61.300 0.028 0.000 1.245 7 I CB -0.043 37.907 38.000 -0.083 0.000 1.405 7 I HN 0.819 nan 8.210 nan 0.000 0.478 8 G N 3.928 112.779 108.800 0.086 0.000 3.055 8 G HA2 0.092 4.056 3.960 0.006 0.000 0.685 8 G HA3 0.092 4.056 3.960 0.006 0.000 0.685 8 G C -0.039 174.909 174.900 0.079 0.000 1.212 8 G CA -0.538 44.604 45.100 0.069 0.000 0.822 8 G HN 0.976 nan 8.290 nan 0.000 0.610 9 G N 0.564 109.411 108.800 0.079 0.000 4.098 9 G HA2 0.684 4.647 3.960 0.006 0.000 0.300 9 G HA3 0.684 4.647 3.960 0.006 0.000 0.300 9 G C 0.847 175.776 174.900 0.049 0.000 1.187 9 G CA 0.959 46.112 45.100 0.088 0.000 0.964 9 G HN 1.283 nan 8.290 nan 0.000 0.559 10 G N 0.556 109.371 108.800 0.025 0.000 2.510 10 G HA2 0.449 4.412 3.960 0.006 0.000 0.280 10 G HA3 0.449 4.412 3.960 0.006 0.000 0.280 10 G C -0.923 173.954 174.900 -0.039 0.000 1.386 10 G CA -0.884 44.201 45.100 -0.026 0.000 1.047 10 G HN -0.015 nan 8.290 nan 0.000 0.527 11 P HA -0.139 nan 4.420 nan 0.000 0.216 11 P C 2.008 179.409 177.300 0.170 0.000 1.150 11 P CA 2.310 65.368 63.100 -0.069 0.000 0.843 11 P CB 0.053 31.687 31.700 -0.111 0.000 0.787 12 A N -0.303 122.582 122.820 0.107 0.000 1.873 12 A HA -0.056 4.267 4.320 0.006 0.000 0.215 12 A C 2.521 180.162 177.584 0.095 0.000 1.186 12 A CA 2.082 54.182 52.037 0.106 0.000 0.616 12 A CB -1.829 17.215 19.000 0.074 0.000 0.823 12 A HN 0.284 nan 8.150 nan 0.000 0.442 13 G N -0.297 108.551 108.800 0.079 0.000 2.402 13 G HA2 -0.087 3.877 3.960 0.006 0.000 0.216 13 G HA3 -0.087 3.877 3.960 0.006 0.000 0.216 13 G C 1.568 176.509 174.900 0.068 0.000 1.162 13 G CA 0.970 46.108 45.100 0.064 0.000 0.777 13 G HN 0.411 nan 8.290 nan 0.000 0.539 14 L N 1.069 122.365 121.223 0.121 0.000 2.017 14 L HA -0.117 4.226 4.340 0.006 0.000 0.208 14 L C 3.233 180.213 176.870 0.183 0.000 1.073 14 L CA 1.504 56.440 54.840 0.160 0.000 0.745 14 L CB -0.501 41.753 42.059 0.325 0.000 0.894 14 L HN 0.171 nan 8.230 nan 0.000 0.432 15 S N 0.109 115.970 115.700 0.268 0.000 2.368 15 S HA -0.199 4.274 4.470 0.006 0.000 0.225 15 S C 2.230 176.931 174.600 0.168 0.000 1.030 15 S CA 1.142 59.481 58.200 0.230 0.000 0.999 15 S CB -0.502 62.821 63.200 0.206 0.000 0.844 15 S HN 0.493 nan 8.310 nan 0.000 0.459 16 A N 1.898 124.769 122.820 0.085 0.000 1.883 16 A HA 0.027 4.351 4.320 0.006 0.000 0.217 16 A C 2.393 180.001 177.584 0.039 0.000 1.186 16 A CA 1.826 53.886 52.037 0.039 0.000 0.624 16 A CB -1.602 17.402 19.000 0.006 0.000 0.822 16 A HN 0.525 nan 8.150 nan 0.000 0.444 17 G N -0.184 108.609 108.800 -0.011 0.000 2.446 17 G HA2 -0.184 3.780 3.960 0.006 0.000 0.217 17 G HA3 -0.184 3.780 3.960 0.006 0.000 0.217 17 G C 1.481 176.347 174.900 -0.058 0.000 1.168 17 G CA 1.289 46.330 45.100 -0.098 0.000 0.771 17 G HN 0.492 nan 8.290 nan 0.000 0.551 18 L N -0.282 120.950 121.223 0.014 0.000 1.971 18 L HA -0.105 4.239 4.340 0.006 0.000 0.215 18 L C 2.614 179.468 176.870 -0.027 0.000 1.072 18 L CA 1.758 56.636 54.840 0.063 0.000 0.758 18 L CB -1.040 41.087 42.059 0.114 0.000 0.889 18 L HN 0.305 nan 8.230 nan 0.000 0.433 19 Y N -0.259 119.995 120.300 -0.077 0.000 2.181 19 Y HA -0.172 4.382 4.550 0.005 0.000 0.288 19 Y C 2.543 178.380 175.900 -0.106 0.000 1.146 19 Y CA 1.695 59.733 58.100 -0.104 0.000 1.164 19 Y CB -0.974 37.438 38.460 -0.081 0.000 0.982 19 Y HN 0.345 nan 8.280 nan 0.000 0.515 20 A N -1.319 121.536 122.820 0.057 0.000 1.902 20 A HA -0.199 4.125 4.320 0.006 0.000 0.217 20 A C 2.340 179.908 177.584 -0.027 0.000 1.181 20 A CA 2.338 54.376 52.037 0.001 0.000 0.623 20 A CB -1.150 17.844 19.000 -0.009 0.000 0.818 20 A HN 0.397 nan 8.150 nan 0.000 0.443 21 T N -1.626 112.908 114.554 -0.034 0.000 2.894 21 T HA -0.016 4.337 4.350 0.006 0.000 0.258 21 T C 2.076 176.740 174.700 -0.060 0.000 1.043 21 T CA 1.024 63.116 62.100 -0.013 0.000 1.141 21 T CB -0.161 68.719 68.868 0.020 0.000 0.873 21 T HN 0.452 nan 8.240 nan 0.000 0.449 22 R N 0.085 120.465 120.500 -0.201 0.000 2.237 22 R HA 0.013 4.356 4.340 0.006 0.000 0.219 22 R C 2.027 178.161 176.300 -0.277 0.000 1.080 22 R CA 0.895 56.736 56.100 -0.430 0.000 0.995 22 R CB -0.156 29.664 30.300 -0.801 0.000 0.875 22 R HN 0.352 nan 8.270 nan 0.000 0.462 23 G N -1.625 107.074 108.800 -0.169 0.000 3.189 23 G HA2 0.187 4.150 3.960 0.006 0.000 0.225 23 G HA3 0.187 4.150 3.960 0.006 0.000 0.225 23 G C 0.676 175.536 174.900 -0.067 0.000 1.159 23 G CA 0.356 45.392 45.100 -0.107 0.000 0.763 23 G HN 0.427 nan 8.290 nan 0.000 0.549 24 G N -0.964 107.802 108.800 -0.058 0.000 2.144 24 G HA2 -0.233 3.731 3.960 0.006 0.000 0.218 24 G HA3 -0.233 3.731 3.960 0.006 0.000 0.218 24 G C 0.191 175.086 174.900 -0.008 0.000 0.988 24 G CA -0.023 45.060 45.100 -0.029 0.000 0.659 24 G HN 0.669 nan 8.290 nan 0.000 0.522 25 V N 2.123 122.034 119.914 -0.005 0.000 2.439 25 V HA 0.203 4.326 4.120 0.006 0.000 0.271 25 V C 1.635 177.741 176.094 0.021 0.000 1.040 25 V CA 0.332 62.640 62.300 0.013 0.000 1.002 25 V CB 1.264 33.096 31.823 0.015 0.000 1.000 25 V HN 0.311 nan 8.190 nan 0.000 0.477 26 K N 3.091 123.509 120.400 0.029 0.000 2.228 26 K HA 0.004 4.328 4.320 0.006 0.000 0.202 26 K C 0.701 177.325 176.600 0.040 0.000 1.051 26 K CA 0.595 56.902 56.287 0.033 0.000 0.960 26 K CB 0.117 32.637 32.500 0.033 0.000 0.743 26 K HN 0.539 nan 8.250 nan 0.000 0.458 27 N N 0.645 119.373 118.700 0.047 0.000 2.790 27 N HA 0.185 4.928 4.740 0.006 0.000 0.256 27 N C -1.883 173.663 175.510 0.060 0.000 1.409 27 N CA -0.165 52.919 53.050 0.057 0.000 0.799 27 N CB 0.871 39.399 38.487 0.069 0.000 1.170 27 N HN 0.019 nan 8.380 nan 0.000 0.507 28 A N 1.375 124.217 122.820 0.036 0.000 2.304 28 A HA 0.706 5.029 4.320 0.006 0.000 0.323 28 A C -0.659 176.927 177.584 0.003 0.000 1.195 28 A CA -0.483 51.569 52.037 0.025 0.000 0.826 28 A CB 0.947 19.943 19.000 -0.006 0.000 1.184 28 A HN 0.206 nan 8.150 nan 0.000 0.496 29 V N 3.672 123.600 119.914 0.024 0.000 2.487 29 V HA 0.366 4.490 4.120 0.006 0.000 0.298 29 V C -0.252 175.815 176.094 -0.046 0.000 1.028 29 V CA -0.434 61.831 62.300 -0.058 0.000 0.860 29 V CB 1.508 33.249 31.823 -0.137 0.000 0.991 29 V HN 0.841 nan 8.190 nan 0.000 0.427 30 L N 5.410 126.572 121.223 -0.103 0.000 2.260 30 L HA 0.585 4.928 4.340 0.006 0.000 0.289 30 L C -1.103 175.729 176.870 -0.063 0.000 1.057 30 L CA -0.189 54.648 54.840 -0.005 0.000 0.811 30 L CB 0.464 42.514 42.059 -0.014 0.000 1.184 30 L HN 0.501 nan 8.230 nan 0.000 0.429 31 F N 3.772 123.708 119.950 -0.024 0.000 2.411 31 F HA 0.443 4.974 4.527 0.006 0.000 0.350 31 F C 0.255 176.058 175.800 0.004 0.000 1.114 31 F CA -0.402 57.574 58.000 -0.039 0.000 1.135 31 F CB 1.262 40.201 39.000 -0.102 0.000 1.120 31 F HN 0.422 nan 8.300 nan 0.000 0.495 32 E N 2.696 122.993 120.200 0.160 0.000 2.275 32 E HA 0.270 4.624 4.350 0.006 0.000 0.270 32 E C -0.861 175.791 176.600 0.087 0.000 0.882 32 E CA -1.098 55.371 56.400 0.115 0.000 0.758 32 E CB 1.208 30.975 29.700 0.112 0.000 1.195 32 E HN 0.523 nan 8.360 nan 0.000 0.419 33 K N 3.003 123.443 120.400 0.067 0.000 3.226 33 K HA 0.511 4.834 4.320 0.006 0.000 0.268 33 K C 0.182 176.800 176.600 0.030 0.000 1.217 33 K CA 0.011 56.328 56.287 0.049 0.000 1.242 33 K CB -0.444 32.079 32.500 0.038 0.000 1.389 33 K HN 0.639 nan 8.250 nan 0.000 0.406 34 G N 2.192 111.009 108.800 0.029 0.000 3.439 34 G HA2 -0.073 3.891 3.960 0.006 0.000 0.684 34 G HA3 -0.073 3.891 3.960 0.006 0.000 0.684 34 G C -0.268 174.637 174.900 0.009 0.000 1.005 34 G CA -0.530 44.578 45.100 0.012 0.000 0.837 34 G HN 0.382 nan 8.290 nan 0.000 0.470 35 M N 0.938 120.543 119.600 0.007 0.000 4.021 35 M HA -0.099 4.384 4.480 0.006 0.000 0.157 35 M C -2.256 174.052 176.300 0.014 0.000 1.527 35 M CA 0.159 55.462 55.300 0.004 0.000 1.089 35 M CB -1.270 31.326 32.600 -0.007 0.000 1.344 35 M HN 0.522 nan 8.290 nan 0.000 0.224 36 P HA 0.451 nan 4.420 nan 0.000 0.267 36 P C 0.992 178.292 177.300 0.001 0.000 1.200 36 P CA 1.525 64.651 63.100 0.044 0.000 0.772 36 P CB 0.696 32.439 31.700 0.071 0.000 0.855 37 G N 0.328 109.109 108.800 -0.032 0.000 2.339 37 G HA2 0.092 4.055 3.960 0.006 0.000 0.209 37 G HA3 0.092 4.055 3.960 0.006 0.000 0.209 37 G C 0.605 175.443 174.900 -0.104 0.000 1.015 37 G CA 0.205 45.236 45.100 -0.115 0.000 0.635 37 G HN 0.995 nan 8.290 nan 0.000 0.499 38 G N 0.123 108.897 108.800 -0.042 0.000 2.569 38 G HA2 -0.219 3.744 3.960 0.006 0.000 0.259 38 G HA3 -0.219 3.744 3.960 0.006 0.000 0.259 38 G C 0.755 175.650 174.900 -0.008 0.000 1.263 38 G CA 1.202 46.289 45.100 -0.021 0.000 0.928 38 G HN 1.173 nan 8.290 nan 0.000 0.572 39 Q N -1.030 118.779 119.800 0.015 0.000 2.112 39 Q HA -0.136 4.207 4.340 0.006 0.000 0.206 39 Q C 2.743 178.777 176.000 0.056 0.000 0.987 39 Q CA 1.809 57.640 55.803 0.046 0.000 0.858 39 Q CB -0.159 28.630 28.738 0.084 0.000 0.905 39 Q HN 0.575 nan 8.270 nan 0.000 0.420 40 I N 0.712 121.298 120.570 0.028 0.000 2.315 40 I HA -0.292 3.881 4.170 0.006 0.000 0.251 40 I C 1.962 178.110 176.117 0.051 0.000 1.125 40 I CA 1.627 62.943 61.300 0.027 0.000 1.392 40 I CB -0.569 37.415 38.000 -0.027 0.000 1.065 40 I HN 0.133 nan 8.210 nan 0.000 0.424 41 T N 0.145 114.719 114.554 0.034 0.000 2.802 41 T HA -0.189 4.165 4.350 0.006 0.000 0.269 41 T C 1.571 176.311 174.700 0.066 0.000 1.062 41 T CA 1.454 63.577 62.100 0.039 0.000 1.133 41 T CB -0.739 68.135 68.868 0.009 0.000 0.852 41 T HN 0.642 nan 8.240 nan 0.000 0.485 42 G N 0.149 109.007 108.800 0.098 0.000 2.880 42 G HA2 0.118 4.082 3.960 0.006 0.000 0.209 42 G HA3 0.118 4.082 3.960 0.006 0.000 0.209 42 G C 0.603 175.687 174.900 0.308 0.000 1.157 42 G CA 0.165 45.363 45.100 0.164 0.000 0.779 42 G HN 0.532 nan 8.290 nan 0.000 0.539 43 S N 0.316 116.140 115.700 0.207 0.000 2.545 43 S HA 0.331 4.804 4.470 0.006 0.000 0.275 43 S C 1.702 176.377 174.600 0.125 0.000 1.299 43 S CA 0.350 58.650 58.200 0.167 0.000 1.048 43 S CB 1.382 64.641 63.200 0.099 0.000 0.938 43 S HN 0.284 nan 8.310 nan 0.000 0.496 44 S N 2.412 118.174 115.700 0.103 0.000 2.527 44 S HA 0.147 4.620 4.470 0.006 0.000 0.222 44 S C 0.261 174.889 174.600 0.048 0.000 0.985 44 S CA 0.189 58.434 58.200 0.074 0.000 0.921 44 S CB -0.618 62.618 63.200 0.059 0.000 0.772 44 S HN 0.938 nan 8.310 nan 0.000 0.529 45 E N -0.383 119.848 120.200 0.052 0.000 2.422 45 E HA 0.553 4.907 4.350 0.006 0.000 0.289 45 E C -1.603 175.040 176.600 0.072 0.000 0.985 45 E CA -0.967 55.466 56.400 0.054 0.000 0.812 45 E CB 0.887 30.601 29.700 0.023 0.000 1.226 45 E HN 0.268 nan 8.360 nan 0.000 0.419 46 I N 2.451 123.035 120.570 0.024 0.000 2.465 46 I HA 0.352 4.526 4.170 0.006 0.000 0.291 46 I C 0.036 176.156 176.117 0.006 0.000 1.014 46 I CA -0.330 60.943 61.300 -0.046 0.000 1.093 46 I CB 1.434 39.244 38.000 -0.315 0.000 1.267 46 I HN 0.877 nan 8.210 nan 0.000 0.431 47 E N 4.157 124.392 120.200 0.059 0.000 2.639 47 E HA 0.053 4.407 4.350 0.006 0.000 0.225 47 E C -0.306 176.328 176.600 0.056 0.000 0.921 47 E CA -0.126 56.328 56.400 0.089 0.000 1.184 47 E CB 0.071 29.873 29.700 0.171 0.000 1.160 47 E HN 0.691 nan 8.360 nan 0.000 0.547 48 N N 0.726 119.441 118.700 0.025 0.000 2.279 48 N HA -0.030 4.714 4.740 0.006 0.000 0.226 48 N C -0.890 174.663 175.510 0.071 0.000 1.126 48 N CA -0.446 52.613 53.050 0.014 0.000 0.846 48 N CB -0.477 37.994 38.487 -0.026 0.000 1.050 48 N HN 0.189 nan 8.380 nan 0.000 0.502 49 Y N 2.307 122.592 120.300 -0.026 0.000 2.452 49 Y HA 0.426 4.979 4.550 0.005 0.000 0.348 49 Y C -2.362 173.610 175.900 0.121 0.000 0.985 49 Y CA -2.481 55.659 58.100 0.067 0.000 1.214 49 Y CB 0.772 39.307 38.460 0.126 0.000 1.136 49 Y HN 0.018 nan 8.280 nan 0.000 0.523 50 P HA 0.207 nan 4.420 nan 0.000 0.267 50 P C 0.528 177.721 177.300 -0.177 0.000 1.205 50 P CA 1.274 64.250 63.100 -0.206 0.000 0.765 50 P CB 0.891 32.459 31.700 -0.220 0.000 0.828 51 G N 1.499 110.284 108.800 -0.025 0.000 2.199 51 G HA2 -0.200 3.764 3.960 0.006 0.000 0.254 51 G HA3 -0.200 3.764 3.960 0.006 0.000 0.254 51 G C -0.074 174.910 174.900 0.139 0.000 0.982 51 G CA -0.076 45.044 45.100 0.034 0.000 0.632 51 G HN 0.528 nan 8.290 nan 0.000 0.529 52 V N 2.219 122.285 119.914 0.254 0.000 2.293 52 V HA 0.384 4.508 4.120 0.006 0.000 0.275 52 V C 1.274 177.508 176.094 0.233 0.000 1.021 52 V CA 0.174 62.661 62.300 0.311 0.000 0.815 52 V CB 1.177 33.331 31.823 0.552 0.000 1.025 52 V HN 0.564 nan 8.190 nan 0.000 0.448 53 K N 3.482 123.977 120.400 0.159 0.000 2.365 53 K HA 0.049 4.373 4.320 0.006 0.000 0.197 53 K C 0.642 177.315 176.600 0.121 0.000 1.042 53 K CA 0.253 56.611 56.287 0.118 0.000 0.987 53 K CB 0.519 33.069 32.500 0.084 0.000 0.779 53 K HN 0.777 nan 8.250 nan 0.000 0.484 54 E N 1.730 122.014 120.200 0.140 0.000 2.313 54 E HA 0.184 4.537 4.350 0.006 0.000 0.276 54 E C -0.898 175.789 176.600 0.145 0.000 1.031 54 E CA -0.879 55.597 56.400 0.128 0.000 0.857 54 E CB 1.388 31.162 29.700 0.123 0.000 1.040 54 E HN -0.106 nan 8.360 nan 0.000 0.408 55 V N 4.492 124.475 119.914 0.116 0.000 2.407 55 V HA 0.421 4.544 4.120 0.006 0.000 0.278 55 V C -0.120 176.034 176.094 0.099 0.000 1.037 55 V CA -0.439 61.927 62.300 0.110 0.000 0.900 55 V CB 1.173 33.054 31.823 0.097 0.000 0.983 55 V HN 0.647 nan 8.190 nan 0.000 0.459 56 V N 3.079 123.058 119.914 0.108 0.000 3.264 56 V HA 0.413 4.536 4.120 0.006 0.000 0.294 56 V C -0.078 176.083 176.094 0.111 0.000 1.429 56 V CA -0.492 61.877 62.300 0.114 0.000 1.053 56 V CB 2.984 34.899 31.823 0.153 0.000 1.128 56 V HN 0.969 nan 8.190 nan 0.000 0.452 57 S N 1.452 117.213 115.700 0.101 0.000 2.584 57 S HA 0.333 4.806 4.470 0.006 0.000 0.270 57 S C 1.418 176.094 174.600 0.128 0.000 1.346 57 S CA 0.445 58.701 58.200 0.093 0.000 1.018 57 S CB 1.312 64.558 63.200 0.077 0.000 0.899 57 S HN 1.530 nan 8.310 nan 0.000 0.542 58 G N 1.199 110.061 108.800 0.103 0.000 2.440 58 G HA2 -0.147 3.817 3.960 0.006 0.000 0.218 58 G HA3 -0.147 3.817 3.960 0.006 0.000 0.218 58 G C 1.196 176.178 174.900 0.136 0.000 1.154 58 G CA 0.688 45.857 45.100 0.115 0.000 0.767 58 G HN 0.587 nan 8.290 nan 0.000 0.552 59 L N 1.218 122.496 121.223 0.092 0.000 2.017 59 L HA -0.020 4.323 4.340 0.006 0.000 0.208 59 L C 2.314 179.229 176.870 0.074 0.000 1.073 59 L CA 1.744 56.623 54.840 0.064 0.000 0.745 59 L CB -0.855 41.232 42.059 0.046 0.000 0.894 59 L HN 0.145 nan 8.230 nan 0.000 0.432 60 D N -1.428 119.030 120.400 0.098 0.000 2.144 60 D HA -0.241 4.402 4.640 0.006 0.000 0.199 60 D C 2.073 178.456 176.300 0.138 0.000 0.984 60 D CA 0.996 55.058 54.000 0.102 0.000 0.834 60 D CB -0.267 40.595 40.800 0.102 0.000 0.955 60 D HN 0.318 nan 8.370 nan 0.000 0.465 61 F N 0.860 120.835 119.950 0.041 0.000 2.134 61 F HA -0.161 4.369 4.527 0.005 0.000 0.299 61 F C 1.969 177.811 175.800 0.071 0.000 1.097 61 F CA 1.191 59.229 58.000 0.062 0.000 1.264 61 F CB -0.028 38.983 39.000 0.020 0.000 1.001 61 F HN -0.169 nan 8.300 nan 0.000 0.479 62 M N 0.344 119.885 119.600 -0.099 0.000 2.556 62 M HA -0.000 4.483 4.480 0.006 0.000 0.245 62 M C 1.952 178.211 176.300 -0.069 0.000 1.128 62 M CA 0.743 55.829 55.300 -0.357 0.000 1.069 62 M CB -0.837 31.578 32.600 -0.309 0.000 1.469 62 M HN 0.427 nan 8.290 nan 0.000 0.494 63 Q N 1.470 121.277 119.800 0.012 0.000 2.172 63 Q HA -0.006 4.337 4.340 0.006 0.000 0.200 63 Q C -1.162 174.894 176.000 0.093 0.000 0.964 63 Q CA 1.476 57.310 55.803 0.050 0.000 0.855 63 Q CB -1.791 26.968 28.738 0.035 0.000 0.918 63 Q HN 0.216 nan 8.270 nan 0.000 0.444 64 P HA -0.072 nan 4.420 nan 0.000 0.230 64 P C 0.008 177.381 177.300 0.122 0.000 1.158 64 P CA 0.806 63.951 63.100 0.075 0.000 0.769 64 P CB -0.276 31.431 31.700 0.013 0.000 0.807 65 W N 0.210 121.449 121.300 -0.102 0.000 2.519 65 W HA -0.004 4.659 4.660 0.005 0.000 0.266 65 W C 2.307 178.854 176.519 0.046 0.000 1.253 65 W CA 0.563 57.876 57.345 -0.053 0.000 1.274 65 W CB -1.023 28.388 29.460 -0.082 0.000 1.114 65 W HN 0.010 nan 8.180 nan 0.000 0.596 66 Q N 0.522 120.489 119.800 0.279 0.000 1.990 66 Q HA -0.197 4.147 4.340 0.006 0.000 0.200 66 Q C 2.087 178.237 176.000 0.251 0.000 0.980 66 Q CA 2.079 58.044 55.803 0.270 0.000 0.832 66 Q CB -1.007 27.814 28.738 0.139 0.000 0.897 66 Q HN 0.443 nan 8.270 nan 0.000 0.427 67 E N 1.004 121.280 120.200 0.127 0.000 2.150 67 E HA -0.194 4.159 4.350 0.006 0.000 0.193 67 E C 1.896 178.518 176.600 0.035 0.000 0.985 67 E CA 1.579 58.024 56.400 0.075 0.000 0.814 67 E CB -0.344 29.365 29.700 0.014 0.000 0.752 67 E HN 0.388 nan 8.360 nan 0.000 0.466 68 Q N -0.140 119.676 119.800 0.026 0.000 2.046 68 Q HA -0.111 4.232 4.340 0.006 0.000 0.200 68 Q C 1.876 177.881 176.000 0.008 0.000 0.975 68 Q CA 1.977 57.763 55.803 -0.029 0.000 0.836 68 Q CB -0.326 28.380 28.738 -0.053 0.000 0.896 68 Q HN 0.483 nan 8.270 nan 0.000 0.428 69 C N 0.005 119.354 119.300 0.081 0.000 2.432 69 C HA -0.019 4.444 4.460 0.006 0.000 0.282 69 C C 1.892 176.795 174.990 -0.144 0.000 1.388 69 C CA 0.156 59.189 59.018 0.026 0.000 1.777 69 C CB -1.059 26.709 27.740 0.047 0.000 1.882 69 C HN 0.472 nan 8.230 nan 0.000 0.520 70 F N 0.327 120.251 119.950 -0.043 0.000 2.727 70 F HA 0.171 4.702 4.527 0.006 0.000 0.302 70 F C 2.284 177.984 175.800 -0.167 0.000 1.097 70 F CA 0.163 58.108 58.000 -0.093 0.000 1.330 70 F CB -0.474 38.471 39.000 -0.092 0.000 1.084 70 F HN 0.068 nan 8.300 nan 0.000 0.578 71 R N 0.001 120.373 120.500 -0.213 0.000 2.152 71 R HA -0.126 4.217 4.340 0.006 0.000 0.232 71 R C 0.577 176.460 176.300 -0.696 0.000 1.117 71 R CA 1.417 57.176 56.100 -0.568 0.000 0.981 71 R CB -0.213 29.462 30.300 -1.042 0.000 0.870 71 R HN 0.246 nan 8.270 nan 0.000 0.451 72 F N -1.154 118.783 119.950 -0.023 0.000 2.684 72 F HA 0.373 4.904 4.527 0.006 0.000 0.298 72 F C 1.177 176.958 175.800 -0.031 0.000 1.120 72 F CA 0.246 58.222 58.000 -0.039 0.000 1.332 72 F CB 1.403 40.359 39.000 -0.073 0.000 0.986 72 F HN 0.160 nan 8.300 nan 0.000 0.524 73 G N 0.380 109.217 108.800 0.061 0.000 2.184 73 G HA2 -0.253 3.711 3.960 0.006 0.000 0.206 73 G HA3 -0.253 3.711 3.960 0.006 0.000 0.206 73 G C 0.011 174.936 174.900 0.042 0.000 0.995 73 G CA -0.510 44.627 45.100 0.062 0.000 0.651 73 G HN 0.219 nan 8.290 nan 0.000 0.511 74 L N 1.630 122.836 121.223 -0.029 0.000 2.593 74 L HA 0.426 4.770 4.340 0.006 0.000 0.287 74 L C 0.711 177.598 176.870 0.030 0.000 1.243 74 L CA 0.691 55.437 54.840 -0.157 0.000 0.890 74 L CB 0.225 41.915 42.059 -0.614 0.000 1.134 74 L HN 0.317 nan 8.230 nan 0.000 0.502 75 K N 3.550 123.964 120.400 0.023 0.000 2.139 75 K HA 0.497 4.821 4.320 0.006 0.000 0.243 75 K C -1.090 175.577 176.600 0.110 0.000 0.983 75 K CA -0.813 55.543 56.287 0.115 0.000 0.890 75 K CB 1.087 33.628 32.500 0.067 0.000 1.090 75 K HN 0.604 nan 8.250 nan 0.000 0.445 76 H N 0.174 119.327 119.070 0.138 0.000 2.529 76 H HA 0.317 4.877 4.556 0.006 0.000 0.348 76 H C -0.798 174.405 175.328 -0.208 0.000 1.152 76 H CA -0.648 55.412 56.048 0.020 0.000 1.202 76 H CB 1.421 31.138 29.762 -0.075 0.000 1.562 76 H HN 0.253 nan 8.280 nan 0.000 0.515 77 E N 2.085 122.133 120.200 -0.254 0.000 2.244 77 E HA 0.124 4.477 4.350 0.006 0.000 0.260 77 E C -0.831 175.677 176.600 -0.154 0.000 0.884 77 E CA -0.596 55.592 56.400 -0.353 0.000 0.777 77 E CB 1.940 31.023 29.700 -1.027 0.000 1.197 77 E HN 0.559 nan 8.360 nan 0.000 0.416 78 M N 3.192 122.764 119.600 -0.047 0.000 2.497 78 M HA 0.183 4.666 4.480 0.006 0.000 0.336 78 M C -0.731 175.593 176.300 0.040 0.000 1.378 78 M CA 0.507 55.809 55.300 0.003 0.000 1.375 78 M CB -0.072 32.518 32.600 -0.017 0.000 1.337 78 M HN 0.343 nan 8.290 nan 0.000 0.461 79 T N 2.611 117.211 114.554 0.077 0.000 3.128 79 T HA 0.468 4.822 4.350 0.006 0.000 0.363 79 T C -1.473 173.301 174.700 0.124 0.000 1.610 79 T CA -0.597 61.570 62.100 0.113 0.000 1.126 79 T CB 1.061 70.027 68.868 0.163 0.000 1.416 79 T HN 0.642 nan 8.240 nan 0.000 0.480 80 A N 3.460 126.335 122.820 0.092 0.000 2.404 80 A HA 0.593 4.916 4.320 0.006 0.000 0.273 80 A C 0.320 177.946 177.584 0.070 0.000 1.144 80 A CA -0.244 51.834 52.037 0.068 0.000 0.806 80 A CB 0.014 19.042 19.000 0.047 0.000 1.080 80 A HN 0.787 nan 8.150 nan 0.000 0.509 81 V N 3.870 123.808 119.914 0.040 0.000 2.508 81 V HA 0.018 4.141 4.120 0.006 0.000 0.281 81 V C 1.456 177.550 176.094 -0.000 0.000 1.041 81 V CA 0.356 62.651 62.300 -0.008 0.000 1.016 81 V CB 0.957 32.715 31.823 -0.109 0.000 0.984 81 V HN 1.162 nan 8.190 nan 0.000 0.478 82 Q N 4.420 124.228 119.800 0.013 0.000 2.123 82 Q HA 0.114 4.458 4.340 0.006 0.000 0.196 82 Q C 1.006 177.007 176.000 0.002 0.000 0.958 82 Q CA 0.855 56.666 55.803 0.014 0.000 0.841 82 Q CB 0.457 29.212 28.738 0.029 0.000 0.915 82 Q HN 0.717 nan 8.270 nan 0.000 0.455 83 R N -0.642 119.855 120.500 -0.004 0.000 2.634 83 R HA 0.422 4.765 4.340 0.006 0.000 0.263 83 R C -2.092 174.202 176.300 -0.009 0.000 1.060 83 R CA -0.504 55.594 56.100 -0.003 0.000 0.898 83 R CB 1.963 32.270 30.300 0.012 0.000 1.253 83 R HN 0.017 nan 8.270 nan 0.000 0.461 84 V N 2.429 122.340 119.914 -0.004 0.000 2.495 84 V HA 0.590 4.713 4.120 0.006 0.000 0.298 84 V C -0.547 175.593 176.094 0.076 0.000 1.031 84 V CA -0.546 61.767 62.300 0.022 0.000 0.871 84 V CB 1.902 33.709 31.823 -0.027 0.000 0.988 84 V HN 0.830 nan 8.190 nan 0.000 0.432 85 S N 2.686 118.460 115.700 0.123 0.000 2.599 85 S HA 0.624 5.097 4.470 0.006 0.000 0.287 85 S C -0.744 173.910 174.600 0.090 0.000 1.105 85 S CA -0.913 57.343 58.200 0.095 0.000 0.899 85 S CB 2.037 65.258 63.200 0.035 0.000 1.100 85 S HN 0.653 nan 8.310 nan 0.000 0.482 86 K N 1.867 122.240 120.400 -0.044 0.000 2.322 86 K HA 0.358 4.681 4.320 0.006 0.000 0.283 86 K C -0.693 175.734 176.600 -0.287 0.000 1.042 86 K CA 0.004 56.105 56.287 -0.309 0.000 0.958 86 K CB 0.353 32.677 32.500 -0.294 0.000 0.984 86 K HN 0.551 nan 8.250 nan 0.000 0.473 87 K N 4.615 124.749 120.400 -0.443 0.000 2.613 87 K HA 0.218 4.542 4.320 0.006 0.000 0.248 87 K C -0.897 175.346 176.600 -0.597 0.000 0.959 87 K CA -0.436 55.599 56.287 -0.419 0.000 0.855 87 K CB 0.504 32.806 32.500 -0.329 0.000 1.143 87 K HN 0.795 nan 8.250 nan 0.000 0.437 88 D N 1.651 121.845 120.400 -0.342 0.000 3.608 88 D HA -0.236 4.407 4.640 0.006 0.000 0.152 88 D C -0.177 175.958 176.300 -0.275 0.000 0.971 88 D CA 1.556 55.409 54.000 -0.245 0.000 1.072 88 D CB -1.001 39.702 40.800 -0.161 0.000 0.507 88 D HN 0.506 nan 8.370 nan 0.000 0.520 89 S N 1.392 116.977 115.700 -0.191 0.000 2.537 89 S HA 0.115 4.588 4.470 0.006 0.000 0.246 89 S C 0.358 174.881 174.600 -0.129 0.000 1.036 89 S CA -0.306 57.812 58.200 -0.136 0.000 1.041 89 S CB -0.242 62.969 63.200 0.018 0.000 0.799 89 S HN 0.456 nan 8.310 nan 0.000 0.456 90 H N -1.393 117.541 119.070 -0.226 0.000 3.471 90 H HA 0.663 5.223 4.556 0.006 0.000 0.318 90 H C -1.505 173.522 175.328 -0.502 0.000 1.676 90 H CA -0.924 55.013 56.048 -0.186 0.000 1.293 90 H CB 0.437 30.231 29.762 0.054 0.000 1.738 90 H HN 0.070 nan 8.280 nan 0.000 0.690 91 F N -0.359 119.731 119.950 0.232 0.000 2.577 91 F HA 0.479 5.011 4.527 0.009 0.000 0.318 91 F C -0.392 175.530 175.800 0.204 0.000 1.065 91 F CA -1.036 57.035 58.000 0.118 0.000 0.929 91 F CB 2.436 41.472 39.000 0.060 0.000 1.237 91 F HN 0.213 nan 8.300 nan 0.000 0.468 92 V N 3.690 123.772 119.914 0.280 0.000 2.384 92 V HA 0.412 4.535 4.120 0.006 0.000 0.287 92 V C -0.382 175.806 176.094 0.157 0.000 1.020 92 V CA -0.631 61.797 62.300 0.213 0.000 0.850 92 V CB 1.446 33.353 31.823 0.139 0.000 0.987 92 V HN 0.469 nan 8.190 nan 0.000 0.436 93 I N 5.959 126.615 120.570 0.143 0.000 2.304 93 I HA 0.339 4.513 4.170 0.006 0.000 0.291 93 I C -0.300 175.898 176.117 0.135 0.000 1.018 93 I CA -0.116 61.207 61.300 0.039 0.000 1.260 93 I CB 1.313 39.179 38.000 -0.224 0.000 1.390 93 I HN 0.457 nan 8.210 nan 0.000 0.475 94 L N 7.615 128.886 121.223 0.080 0.000 2.265 94 L HA 0.780 5.123 4.340 0.006 0.000 0.289 94 L C 0.256 177.192 176.870 0.111 0.000 1.033 94 L CA -0.083 54.823 54.840 0.109 0.000 0.814 94 L CB 0.713 42.813 42.059 0.069 0.000 1.203 94 L HN 0.697 nan 8.230 nan 0.000 0.423 95 A N 3.824 126.762 122.820 0.197 0.000 2.322 95 A HA 0.291 4.614 4.320 0.006 0.000 0.269 95 A C 0.941 178.599 177.584 0.123 0.000 1.094 95 A CA -0.226 51.929 52.037 0.196 0.000 0.807 95 A CB 0.263 19.472 19.000 0.348 0.000 1.047 95 A HN 0.916 nan 8.150 nan 0.000 0.487 96 E N 0.194 120.452 120.200 0.096 0.000 2.204 96 E HA -0.187 4.166 4.350 0.006 0.000 0.195 96 E C 0.685 177.323 176.600 0.063 0.000 0.990 96 E CA 1.264 57.703 56.400 0.065 0.000 0.821 96 E CB 0.096 29.826 29.700 0.050 0.000 0.750 96 E HN 0.847 nan 8.360 nan 0.000 0.477 97 D N -1.140 119.308 120.400 0.079 0.000 2.336 97 D HA -0.026 4.617 4.640 0.006 0.000 0.229 97 D C 1.212 177.550 176.300 0.063 0.000 1.061 97 D CA 0.893 54.933 54.000 0.068 0.000 0.875 97 D CB 0.310 41.155 40.800 0.074 0.000 0.904 97 D HN 0.254 nan 8.370 nan 0.000 0.525 98 G N 0.214 109.055 108.800 0.070 0.000 2.241 98 G HA2 -0.283 3.680 3.960 0.006 0.000 0.244 98 G HA3 -0.283 3.680 3.960 0.006 0.000 0.244 98 G C 0.304 175.234 174.900 0.049 0.000 0.998 98 G CA 0.136 45.268 45.100 0.053 0.000 0.621 98 G HN 0.469 nan 8.290 nan 0.000 0.519 99 K N 0.727 121.167 120.400 0.066 0.000 2.258 99 K HA 0.522 4.846 4.320 0.006 0.000 0.264 99 K C -0.211 176.413 176.600 0.039 0.000 1.007 99 K CA 0.351 56.641 56.287 0.005 0.000 0.941 99 K CB 0.857 33.333 32.500 -0.040 0.000 0.966 99 K HN 0.091 nan 8.250 nan 0.000 0.480 100 T N 1.645 116.122 114.554 -0.129 0.000 2.887 100 T HA 0.625 4.978 4.350 0.006 0.000 0.288 100 T C -1.378 173.173 174.700 -0.249 0.000 1.021 100 T CA -0.566 61.513 62.100 -0.035 0.000 1.000 100 T CB 0.397 69.259 68.868 -0.009 0.000 1.034 100 T HN 0.268 nan 8.240 nan 0.000 0.467 101 F N 1.213 121.228 119.950 0.109 0.000 2.591 101 F HA 0.454 4.984 4.527 0.005 0.000 0.309 101 F C 0.342 176.218 175.800 0.126 0.000 1.098 101 F CA -1.013 57.074 58.000 0.145 0.000 0.937 101 F CB 1.872 41.026 39.000 0.257 0.000 1.250 101 F HN 0.412 nan 8.300 nan 0.000 0.447 102 E N 1.425 121.794 120.200 0.282 0.000 2.214 102 E HA 0.830 5.183 4.350 0.006 0.000 0.274 102 E C -1.015 175.724 176.600 0.232 0.000 0.977 102 E CA -1.031 55.503 56.400 0.224 0.000 0.827 102 E CB 2.190 31.929 29.700 0.064 0.000 1.130 102 E HN 0.659 nan 8.360 nan 0.000 0.394 103 A N 2.040 125.023 122.820 0.271 0.000 2.520 103 A HA 0.269 4.593 4.320 0.006 0.000 0.298 103 A C 0.301 178.099 177.584 0.357 0.000 1.051 103 A CA -0.676 51.519 52.037 0.262 0.000 0.690 103 A CB 1.638 20.774 19.000 0.227 0.000 1.281 103 A HN 0.682 nan 8.150 nan 0.000 0.402 104 K N 0.533 121.112 120.400 0.299 0.000 2.057 104 K HA -0.031 4.293 4.320 0.006 0.000 0.206 104 K C 0.671 177.577 176.600 0.511 0.000 1.050 104 K CA 1.854 58.369 56.287 0.380 0.000 0.935 104 K CB -0.068 32.605 32.500 0.288 0.000 0.715 104 K HN 0.878 nan 8.250 nan 0.000 0.439 105 S N -0.948 114.958 115.700 0.343 0.000 2.599 105 S HA 0.603 5.077 4.470 0.006 0.000 0.287 105 S C -0.852 173.720 174.600 -0.046 0.000 1.105 105 S CA -1.092 57.218 58.200 0.183 0.000 0.899 105 S CB 2.491 65.861 63.200 0.283 0.000 1.100 105 S HN -0.121 nan 8.310 nan 0.000 0.482 106 V N 1.746 121.480 119.914 -0.301 0.000 2.760 106 V HA 0.515 4.638 4.120 0.006 0.000 0.309 106 V C -0.968 175.058 176.094 -0.113 0.000 1.077 106 V CA -0.682 61.434 62.300 -0.307 0.000 0.910 106 V CB 1.728 33.170 31.823 -0.635 0.000 1.008 106 V HN 0.931 nan 8.190 nan 0.000 0.424 107 I N 5.165 125.713 120.570 -0.035 0.000 2.362 107 I HA 0.427 4.600 4.170 0.006 0.000 0.289 107 I C -0.516 175.587 176.117 -0.024 0.000 0.994 107 I CA -0.571 60.740 61.300 0.018 0.000 1.158 107 I CB 1.551 39.567 38.000 0.026 0.000 1.315 107 I HN 0.342 nan 8.210 nan 0.000 0.451 108 I N 5.916 126.468 120.570 -0.030 0.000 2.322 108 I HA 0.262 4.435 4.170 0.006 0.000 0.292 108 I C 0.805 176.924 176.117 0.004 0.000 1.060 108 I CA 0.172 61.454 61.300 -0.030 0.000 1.309 108 I CB 0.856 38.830 38.000 -0.045 0.000 1.415 108 I HN 0.691 nan 8.210 nan 0.000 0.492 109 A N 4.003 126.831 122.820 0.013 0.000 2.806 109 A HA 0.275 4.599 4.320 0.006 0.000 0.266 109 A C 0.987 178.591 177.584 0.034 0.000 0.926 109 A CA -0.241 51.814 52.037 0.031 0.000 1.068 109 A CB 0.177 19.201 19.000 0.039 0.000 1.189 109 A HN 0.635 nan 8.150 nan 0.000 0.481 110 T N -0.316 114.253 114.554 0.026 0.000 3.081 110 T HA 0.385 4.738 4.350 0.006 0.000 0.255 110 T C 1.460 176.180 174.700 0.033 0.000 1.113 110 T CA 1.695 63.809 62.100 0.023 0.000 1.082 110 T CB -0.290 68.583 68.868 0.008 0.000 0.939 110 T HN 1.666 nan 8.240 nan 0.000 0.506 111 G N 0.341 109.172 108.800 0.053 0.000 2.582 111 G HA2 0.093 4.056 3.960 0.006 0.000 0.288 111 G HA3 0.093 4.056 3.960 0.006 0.000 0.288 111 G C 0.295 175.253 174.900 0.096 0.000 1.247 111 G CA -0.233 44.919 45.100 0.086 0.000 0.972 111 G HN 1.073 nan 8.290 nan 0.000 0.557 112 G N -2.360 106.491 108.800 0.085 0.000 2.490 112 G HA2 0.898 4.861 3.960 0.006 0.000 0.308 112 G HA3 0.898 4.861 3.960 0.006 0.000 0.308 112 G C -0.562 174.183 174.900 -0.259 0.000 1.286 112 G CA 0.957 46.008 45.100 -0.081 0.000 0.825 112 G HN 2.603 nan 8.290 nan 0.000 0.479 113 S N -1.061 114.220 115.700 -0.700 0.000 2.552 113 S HA 0.701 5.174 4.470 0.006 0.000 0.272 113 S C -3.509 170.713 174.600 -0.630 0.000 1.150 113 S CA -0.966 56.924 58.200 -0.516 0.000 0.849 113 S CB 1.881 64.962 63.200 -0.199 0.000 1.113 113 S HN 0.453 nan 8.310 nan 0.000 0.458 114 P HA 0.177 nan 4.420 nan 0.000 0.264 114 P C -0.679 176.613 177.300 -0.014 0.000 1.193 114 P CA -0.017 63.108 63.100 0.042 0.000 0.763 114 P CB 0.249 32.063 31.700 0.191 0.000 0.810 115 K N 3.830 124.238 120.400 0.015 0.000 2.401 115 K HA 0.133 4.457 4.320 0.006 0.000 0.278 115 K C 0.668 177.287 176.600 0.032 0.000 1.018 115 K CA 0.066 56.359 56.287 0.009 0.000 0.981 115 K CB 0.535 33.052 32.500 0.029 0.000 0.933 115 K HN 0.398 nan 8.250 nan 0.000 0.477 116 R N 0.667 121.171 120.500 0.007 0.000 2.553 116 R HA 0.144 4.487 4.340 0.006 0.000 0.263 116 R C 0.947 177.265 176.300 0.031 0.000 1.066 116 R CA -0.481 55.629 56.100 0.017 0.000 1.135 116 R CB 0.947 31.226 30.300 -0.036 0.000 1.148 116 R HN 0.564 nan 8.270 nan 0.000 0.558 117 T N -0.995 113.588 114.554 0.049 0.000 2.964 117 T HA 0.154 4.507 4.350 0.006 0.000 0.249 117 T C 1.011 175.747 174.700 0.061 0.000 1.000 117 T CA 0.650 62.790 62.100 0.067 0.000 0.992 117 T CB 0.192 69.118 68.868 0.097 0.000 1.087 117 T HN 0.908 nan 8.240 nan 0.000 0.489 118 G N 1.947 110.778 108.800 0.051 0.000 2.166 118 G HA2 -0.244 3.720 3.960 0.006 0.000 0.260 118 G HA3 -0.244 3.720 3.960 0.006 0.000 0.260 118 G C 0.212 175.148 174.900 0.060 0.000 0.986 118 G CA 0.440 45.564 45.100 0.040 0.000 0.683 118 G HN 0.598 nan 8.290 nan 0.000 0.527 119 I N 0.584 121.210 120.570 0.094 0.000 2.752 119 I HA 0.094 4.268 4.170 0.006 0.000 0.287 119 I C 1.255 177.433 176.117 0.102 0.000 1.188 119 I CA 0.078 61.441 61.300 0.106 0.000 1.427 119 I CB 0.648 38.741 38.000 0.156 0.000 1.365 119 I HN 0.124 nan 8.210 nan 0.000 0.585 120 K N 4.803 125.252 120.400 0.081 0.000 2.453 120 K HA 0.120 4.443 4.320 0.006 0.000 0.280 120 K C 0.888 177.564 176.600 0.126 0.000 1.045 120 K CA 0.993 57.327 56.287 0.079 0.000 1.059 120 K CB 0.016 32.551 32.500 0.057 0.000 0.901 120 K HN 0.939 nan 8.250 nan 0.000 0.475 121 G N 3.160 112.041 108.800 0.136 0.000 2.179 121 G HA2 -0.266 3.697 3.960 0.006 0.000 0.220 121 G HA3 -0.266 3.697 3.960 0.006 0.000 0.220 121 G C 0.693 175.760 174.900 0.279 0.000 0.990 121 G CA 0.341 45.579 45.100 0.231 0.000 0.646 121 G HN 0.782 nan 8.290 nan 0.000 0.517 122 E N 0.701 121.034 120.200 0.222 0.000 2.077 122 E HA -0.105 4.248 4.350 0.006 0.000 0.193 122 E C 2.486 179.254 176.600 0.279 0.000 0.989 122 E CA 1.907 58.472 56.400 0.275 0.000 0.800 122 E CB -0.199 29.637 29.700 0.227 0.000 0.746 122 E HN 0.565 nan 8.360 nan 0.000 0.452 123 S N 0.040 115.815 115.700 0.124 0.000 2.377 123 S HA -0.162 4.312 4.470 0.006 0.000 0.223 123 S C 2.001 176.627 174.600 0.044 0.000 1.030 123 S CA 1.235 59.459 58.200 0.040 0.000 0.970 123 S CB -0.285 62.877 63.200 -0.064 0.000 0.830 123 S HN 0.402 nan 8.310 nan 0.000 0.473 124 E N -0.707 119.460 120.200 -0.054 0.000 2.130 124 E HA -0.205 4.148 4.350 0.006 0.000 0.196 124 E C 0.812 177.237 176.600 -0.292 0.000 0.998 124 E CA 1.529 57.781 56.400 -0.246 0.000 0.806 124 E CB -0.189 29.229 29.700 -0.470 0.000 0.738 124 E HN 0.833 nan 8.360 nan 0.000 0.459 125 Y N -1.262 119.117 120.300 0.132 0.000 2.507 125 Y HA 0.091 4.645 4.550 0.005 0.000 0.254 125 Y C 0.229 176.208 175.900 0.132 0.000 1.171 125 Y CA -0.955 57.210 58.100 0.108 0.000 1.238 125 Y CB 0.339 38.845 38.460 0.077 0.000 1.148 125 Y HN 0.166 nan 8.280 nan 0.000 0.525 126 W N 2.213 123.564 121.300 0.085 0.000 2.591 126 W HA 0.268 4.931 4.660 0.005 0.000 0.330 126 W C 0.697 177.237 176.519 0.035 0.000 1.435 126 W CA 1.683 59.052 57.345 0.040 0.000 1.350 126 W CB 0.128 29.593 29.460 0.007 0.000 1.434 126 W HN 0.484 nan 8.180 nan 0.000 0.553 127 G N 4.415 113.053 108.800 -0.270 0.000 2.175 127 G HA2 -0.315 3.648 3.960 0.006 0.000 0.244 127 G HA3 -0.315 3.648 3.960 0.006 0.000 0.244 127 G C 0.682 175.558 174.900 -0.041 0.000 0.982 127 G CA 0.229 45.235 45.100 -0.157 0.000 0.641 127 G HN 0.517 nan 8.290 nan 0.000 0.527 128 K N -0.087 120.325 120.400 0.019 0.000 2.861 128 K HA 0.485 4.808 4.320 0.006 0.000 0.210 128 K C 1.371 178.012 176.600 0.068 0.000 1.112 128 K CA 0.366 56.693 56.287 0.067 0.000 1.076 128 K CB 0.427 33.025 32.500 0.162 0.000 0.853 128 K HN 1.134 nan 8.250 nan 0.000 0.463 129 G N -0.049 108.764 108.800 0.022 0.000 2.205 129 G HA2 -0.184 3.779 3.960 0.006 0.000 0.180 129 G HA3 -0.184 3.779 3.960 0.006 0.000 0.180 129 G C -0.199 174.600 174.900 -0.169 0.000 1.004 129 G CA -0.510 44.584 45.100 -0.011 0.000 0.670 129 G HN 0.121 nan 8.290 nan 0.000 0.496 130 V N 1.202 121.000 119.914 -0.194 0.000 2.417 130 V HA 0.842 4.966 4.120 0.006 0.000 0.291 130 V C 0.211 175.901 176.094 -0.673 0.000 1.024 130 V CA 0.243 62.353 62.300 -0.316 0.000 0.861 130 V CB 1.560 33.355 31.823 -0.047 0.000 0.985 130 V HN 0.629 nan 8.190 nan 0.000 0.436 131 S N 2.820 118.030 115.700 -0.817 0.000 2.607 131 S HA 0.593 5.066 4.470 0.006 0.000 0.273 131 S C 0.082 174.300 174.600 -0.638 0.000 1.148 131 S CA -0.045 57.676 58.200 -0.798 0.000 0.833 131 S CB 2.469 65.242 63.200 -0.711 0.000 1.130 131 S HN 0.682 nan 8.310 nan 0.000 0.470 132 T N 0.796 115.119 114.554 -0.384 0.000 3.087 132 T HA 0.300 4.654 4.350 0.006 0.000 0.283 132 T C -0.653 174.134 174.700 0.145 0.000 0.956 132 T CA 0.078 62.040 62.100 -0.230 0.000 0.894 132 T CB -0.049 68.785 68.868 -0.057 0.000 1.160 132 T HN 0.607 nan 8.240 nan 0.000 0.532 133 C N 1.948 121.407 119.300 0.264 0.000 2.660 133 C HA 0.789 5.253 4.460 0.006 0.000 0.336 133 C C 1.629 176.862 174.990 0.405 0.000 1.058 133 C CA -0.490 58.723 59.018 0.325 0.000 1.368 133 C CB -0.335 27.511 27.740 0.177 0.000 1.884 133 C HN 0.495 nan 8.230 nan 0.000 0.454 134 A N 3.539 126.560 122.820 0.335 0.000 1.929 134 A HA 0.010 4.333 4.320 0.006 0.000 0.216 134 A C 2.097 179.745 177.584 0.107 0.000 1.176 134 A CA 2.339 54.445 52.037 0.115 0.000 0.628 134 A CB -0.717 18.216 19.000 -0.112 0.000 0.816 134 A HN 0.795 nan 8.150 nan 0.000 0.444 135 T N -0.422 114.069 114.554 -0.106 0.000 2.684 135 T HA -0.215 4.138 4.350 0.006 0.000 0.267 135 T C 1.931 176.650 174.700 0.032 0.000 1.036 135 T CA 1.850 63.894 62.100 -0.093 0.000 1.148 135 T CB -0.640 68.126 68.868 -0.169 0.000 0.863 135 T HN 0.618 nan 8.240 nan 0.000 0.436 136 C N 1.083 120.421 119.300 0.062 0.000 2.466 136 C HA 0.009 4.472 4.460 0.006 0.000 0.278 136 C C 2.210 177.216 174.990 0.028 0.000 1.288 136 C CA 0.301 59.351 59.018 0.053 0.000 1.722 136 C CB -0.608 27.189 27.740 0.094 0.000 2.017 136 C HN 0.554 nan 8.230 nan 0.000 0.488 137 D N -0.462 120.046 120.400 0.180 0.000 2.474 137 D HA 0.117 4.760 4.640 0.006 0.000 0.213 137 D C 2.057 178.550 176.300 0.323 0.000 1.120 137 D CA 0.608 54.743 54.000 0.225 0.000 0.836 137 D CB -0.149 40.955 40.800 0.507 0.000 1.019 137 D HN 0.487 nan 8.370 nan 0.000 0.507 138 G N 0.745 109.742 108.800 0.329 0.000 2.440 138 G HA2 -0.294 3.669 3.960 0.006 0.000 0.218 138 G HA3 -0.294 3.669 3.960 0.006 0.000 0.218 138 G C 1.382 176.405 174.900 0.204 0.000 1.154 138 G CA 0.226 45.515 45.100 0.316 0.000 0.767 138 G HN 0.193 nan 8.290 nan 0.000 0.552 139 F N 1.219 121.093 119.950 -0.127 0.000 2.202 139 F HA -0.012 4.518 4.527 0.006 0.000 0.301 139 F C 2.234 177.927 175.800 -0.178 0.000 1.082 139 F CA 0.988 58.871 58.000 -0.195 0.000 1.313 139 F CB -0.320 38.512 39.000 -0.280 0.000 1.024 139 F HN 0.203 nan 8.300 nan 0.000 0.495 140 F N -2.081 117.864 119.950 -0.009 0.000 2.373 140 F HA -0.239 4.292 4.527 0.006 0.000 0.300 140 F C 1.096 176.547 175.800 -0.582 0.000 1.080 140 F CA 0.577 58.376 58.000 -0.336 0.000 1.417 140 F CB -0.714 38.013 39.000 -0.455 0.000 1.070 140 F HN -0.032 nan 8.300 nan 0.000 0.546 141 Y N -0.197 120.184 120.300 0.134 0.000 2.708 141 Y HA 0.164 4.718 4.550 0.005 0.000 0.287 141 Y C 1.706 177.588 175.900 -0.030 0.000 1.145 141 Y CA -0.636 57.519 58.100 0.091 0.000 1.249 141 Y CB -0.295 38.285 38.460 0.199 0.000 1.152 141 Y HN -0.076 nan 8.280 nan 0.000 0.532 142 K N 1.086 121.423 120.400 -0.106 0.000 2.032 142 K HA -0.227 4.096 4.320 0.006 0.000 0.218 142 K C 0.830 177.371 176.600 -0.099 0.000 1.054 142 K CA 2.003 58.165 56.287 -0.207 0.000 0.941 142 K CB -0.042 32.167 32.500 -0.486 0.000 0.720 142 K HN 0.301 nan 8.250 nan 0.000 0.449 143 N N 0.800 119.463 118.700 -0.061 0.000 2.320 143 N HA 0.058 4.801 4.740 0.006 0.000 0.237 143 N C -0.779 174.739 175.510 0.013 0.000 1.129 143 N CA 0.169 53.201 53.050 -0.030 0.000 0.854 143 N CB 0.790 39.254 38.487 -0.038 0.000 1.083 143 N HN 0.221 nan 8.380 nan 0.000 0.504 144 K N 0.584 121.020 120.400 0.060 0.000 2.288 144 K HA 0.372 4.696 4.320 0.006 0.000 0.234 144 K C 0.027 176.679 176.600 0.087 0.000 1.037 144 K CA -0.633 55.712 56.287 0.097 0.000 0.914 144 K CB 1.489 34.100 32.500 0.184 0.000 1.197 144 K HN 0.029 nan 8.250 nan 0.000 0.471 145 E N 0.586 120.845 120.200 0.098 0.000 2.242 145 E HA 0.459 4.812 4.350 0.006 0.000 0.275 145 E C -1.013 175.658 176.600 0.118 0.000 1.002 145 E CA -0.846 55.622 56.400 0.112 0.000 0.841 145 E CB 2.009 31.824 29.700 0.191 0.000 1.109 145 E HN 0.019 nan 8.360 nan 0.000 0.394 146 V N 0.614 120.615 119.914 0.144 0.000 3.087 146 V HA 0.629 4.752 4.120 0.006 0.000 0.306 146 V C -1.314 174.928 176.094 0.247 0.000 1.187 146 V CA -0.634 61.747 62.300 0.135 0.000 0.999 146 V CB 2.196 34.102 31.823 0.138 0.000 1.049 146 V HN 0.837 nan 8.190 nan 0.000 0.431 147 A N 3.263 126.253 122.820 0.284 0.000 2.355 147 A HA 0.929 5.252 4.320 0.006 0.000 0.324 147 A C -1.266 176.600 177.584 0.469 0.000 1.117 147 A CA -0.546 51.699 52.037 0.346 0.000 0.785 147 A CB 1.841 20.975 19.000 0.223 0.000 1.254 147 A HN 0.784 nan 8.150 nan 0.000 0.453 148 V N 2.700 122.832 119.914 0.363 0.000 2.540 148 V HA 0.482 4.605 4.120 0.006 0.000 0.302 148 V C -0.447 175.834 176.094 0.312 0.000 1.035 148 V CA -0.548 61.943 62.300 0.317 0.000 0.873 148 V CB 1.620 33.591 31.823 0.247 0.000 0.992 148 V HN 0.817 nan 8.190 nan 0.000 0.428 149 L N 4.087 125.459 121.223 0.249 0.000 2.333 149 L HA 0.961 5.304 4.340 0.006 0.000 0.280 149 L C 0.113 177.096 176.870 0.188 0.000 1.004 149 L CA 0.236 55.233 54.840 0.261 0.000 0.820 149 L CB 1.389 43.611 42.059 0.272 0.000 1.247 149 L HN 0.942 nan 8.230 nan 0.000 0.416 150 G N 2.123 111.040 108.800 0.195 0.000 2.337 150 G HA2 0.238 4.202 3.960 0.006 0.000 0.310 150 G HA3 0.238 4.202 3.960 0.006 0.000 0.310 150 G C -0.188 174.668 174.900 -0.073 0.000 1.534 150 G CA -0.140 45.032 45.100 0.120 0.000 0.982 150 G HN 0.786 nan 8.290 nan 0.000 0.672 151 G N -1.005 107.659 108.800 -0.225 0.000 2.759 151 G HA2 0.589 4.552 3.960 0.006 0.000 0.208 151 G HA3 0.589 4.552 3.960 0.006 0.000 0.208 151 G C 0.865 175.766 174.900 0.002 0.000 1.076 151 G CA 1.265 46.030 45.100 -0.559 0.000 0.789 151 G HN 1.359 nan 8.290 nan 0.000 0.546 152 G N 0.012 108.844 108.800 0.052 0.000 2.782 152 G HA2 0.329 4.292 3.960 0.006 0.000 0.201 152 G HA3 0.329 4.292 3.960 0.006 0.000 0.201 152 G C 0.326 175.250 174.900 0.040 0.000 1.374 152 G CA 0.183 45.324 45.100 0.067 0.000 1.039 152 G HN -0.061 nan 8.290 nan 0.000 0.576 153 D N -0.666 119.725 120.400 -0.015 0.000 2.084 153 D HA -0.135 4.508 4.640 0.006 0.000 0.196 153 D C 2.610 178.845 176.300 -0.108 0.000 0.985 153 D CA 1.940 55.908 54.000 -0.054 0.000 0.826 153 D CB -0.309 40.447 40.800 -0.073 0.000 0.978 153 D HN 0.369 nan 8.370 nan 0.000 0.456 154 T N 0.544 115.017 114.554 -0.136 0.000 2.684 154 T HA -0.175 4.178 4.350 0.006 0.000 0.267 154 T C 2.014 176.502 174.700 -0.353 0.000 1.036 154 T CA 2.229 64.173 62.100 -0.259 0.000 1.148 154 T CB -0.197 68.519 68.868 -0.253 0.000 0.863 154 T HN 0.094 nan 8.240 nan 0.000 0.436 155 A N 0.609 123.351 122.820 -0.129 0.000 1.865 155 A HA -0.001 4.322 4.320 0.006 0.000 0.217 155 A C 2.689 180.223 177.584 -0.083 0.000 1.191 155 A CA 2.187 54.219 52.037 -0.008 0.000 0.623 155 A CB -1.138 17.954 19.000 0.154 0.000 0.826 155 A HN 0.487 nan 8.150 nan 0.000 0.444 156 V N 0.191 120.048 119.914 -0.095 0.000 2.358 156 V HA -0.189 3.935 4.120 0.006 0.000 0.246 156 V C 2.549 178.562 176.094 -0.134 0.000 1.047 156 V CA 2.021 64.233 62.300 -0.147 0.000 1.035 156 V CB -0.818 30.909 31.823 -0.160 0.000 0.658 156 V HN 0.490 nan 8.190 nan 0.000 0.452 157 E N 0.037 120.150 120.200 -0.146 0.000 2.077 157 E HA -0.194 4.160 4.350 0.006 0.000 0.193 157 E C 2.272 178.769 176.600 -0.171 0.000 0.989 157 E CA 1.071 57.385 56.400 -0.143 0.000 0.800 157 E CB -0.278 29.311 29.700 -0.185 0.000 0.746 157 E HN 0.558 nan 8.360 nan 0.000 0.452 158 E N 0.476 120.499 120.200 -0.295 0.000 2.152 158 E HA -0.035 4.318 4.350 0.006 0.000 0.192 158 E C 1.937 178.460 176.600 -0.128 0.000 0.983 158 E CA 0.894 57.102 56.400 -0.321 0.000 0.818 158 E CB -0.287 28.961 29.700 -0.753 0.000 0.758 158 E HN 0.219 nan 8.360 nan 0.000 0.467 159 A N 2.170 124.919 122.820 -0.118 0.000 1.898 159 A HA -0.131 4.192 4.320 0.006 0.000 0.216 159 A C 2.253 179.787 177.584 -0.083 0.000 1.181 159 A CA 1.358 53.338 52.037 -0.095 0.000 0.620 159 A CB -0.725 18.193 19.000 -0.136 0.000 0.819 159 A HN 0.393 nan 8.150 nan 0.000 0.442 160 I N -2.007 118.523 120.570 -0.066 0.000 2.163 160 I HA -0.275 3.898 4.170 0.006 0.000 0.243 160 I C 2.354 178.456 176.117 -0.024 0.000 1.085 160 I CA 2.674 63.949 61.300 -0.042 0.000 1.347 160 I CB -0.933 37.050 38.000 -0.027 0.000 1.044 160 I HN 0.433 nan 8.210 nan 0.000 0.408 161 Y N 1.995 122.208 120.300 -0.145 0.000 2.207 161 Y HA -0.170 4.384 4.550 0.006 0.000 0.287 161 Y C 2.294 178.114 175.900 -0.134 0.000 1.156 161 Y CA 1.962 59.979 58.100 -0.139 0.000 1.182 161 Y CB -0.336 38.024 38.460 -0.166 0.000 0.979 161 Y HN 0.149 nan 8.280 nan 0.000 0.521 162 L N -0.339 120.793 121.223 -0.151 0.000 2.313 162 L HA -0.024 4.320 4.340 0.006 0.000 0.214 162 L C 2.630 179.367 176.870 -0.220 0.000 1.119 162 L CA 0.705 55.389 54.840 -0.259 0.000 0.809 162 L CB -0.655 41.282 42.059 -0.202 0.000 0.933 162 L HN 0.324 nan 8.230 nan 0.000 0.449 163 A N -0.085 122.635 122.820 -0.166 0.000 2.121 163 A HA -0.187 4.136 4.320 0.006 0.000 0.218 163 A C 1.925 179.420 177.584 -0.148 0.000 1.154 163 A CA 1.507 53.463 52.037 -0.134 0.000 0.679 163 A CB -0.518 18.420 19.000 -0.103 0.000 0.795 163 A HN 0.398 nan 8.150 nan 0.000 0.458 164 N N -0.897 117.679 118.700 -0.206 0.000 2.463 164 N HA 0.120 4.864 4.740 0.006 0.000 0.181 164 N C 1.110 176.502 175.510 -0.196 0.000 1.078 164 N CA 0.827 53.759 53.050 -0.196 0.000 0.902 164 N CB -0.099 38.251 38.487 -0.227 0.000 0.970 164 N HN 0.531 nan 8.380 nan 0.000 0.451 165 I N -1.539 118.895 120.570 -0.226 0.000 3.812 165 I HA 0.161 4.334 4.170 0.006 0.000 0.292 165 I C 0.069 176.113 176.117 -0.121 0.000 1.206 165 I CA 0.056 61.246 61.300 -0.183 0.000 1.370 165 I CB 0.559 38.421 38.000 -0.229 0.000 1.328 165 I HN -0.030 nan 8.210 nan 0.000 0.453 166 C N 1.143 120.383 119.300 -0.101 0.000 2.351 166 C HA 0.168 4.631 4.460 0.006 0.000 0.359 166 C C 2.037 176.997 174.990 -0.050 0.000 1.193 166 C CA -0.636 58.358 59.018 -0.041 0.000 2.270 166 C CB 1.719 29.452 27.740 -0.012 0.000 2.369 166 C HN 0.377 nan 8.230 nan 0.000 0.553 167 K N 0.884 121.269 120.400 -0.025 0.000 2.097 167 K HA -0.046 4.277 4.320 0.006 0.000 0.206 167 K C 0.565 177.130 176.600 -0.058 0.000 1.049 167 K CA 1.607 57.874 56.287 -0.034 0.000 0.933 167 K CB 0.082 32.575 32.500 -0.012 0.000 0.717 167 K HN 0.593 nan 8.250 nan 0.000 0.442 168 K N -0.056 120.304 120.400 -0.066 0.000 2.568 168 K HA 0.256 4.579 4.320 0.006 0.000 0.273 168 K C -1.974 174.533 176.600 -0.154 0.000 0.951 168 K CA -0.663 55.536 56.287 -0.146 0.000 0.854 168 K CB 2.520 34.897 32.500 -0.205 0.000 1.424 168 K HN -0.105 nan 8.250 nan 0.000 0.427 169 V N 3.420 123.189 119.914 -0.242 0.000 2.482 169 V HA 0.385 4.508 4.120 0.006 0.000 0.295 169 V C -1.323 174.604 176.094 -0.279 0.000 1.026 169 V CA -0.902 61.303 62.300 -0.159 0.000 0.856 169 V CB 1.184 32.941 31.823 -0.110 0.000 1.001 169 V HN 0.576 nan 8.190 nan 0.000 0.424 170 Y N 4.758 125.040 120.300 -0.031 0.000 2.327 170 Y HA 0.573 5.126 4.550 0.006 0.000 0.336 170 Y C -0.021 175.842 175.900 -0.061 0.000 1.035 170 Y CA -0.825 57.239 58.100 -0.059 0.000 1.165 170 Y CB 1.257 39.678 38.460 -0.065 0.000 1.181 170 Y HN 0.507 nan 8.280 nan 0.000 0.494 171 L N 5.983 127.187 121.223 -0.032 0.000 2.264 171 L HA 0.534 4.877 4.340 0.006 0.000 0.287 171 L C -0.967 175.921 176.870 0.030 0.000 1.039 171 L CA -0.530 54.249 54.840 -0.101 0.000 0.829 171 L CB -0.091 41.683 42.059 -0.476 0.000 1.211 171 L HN 0.506 nan 8.230 nan 0.000 0.427 172 I N 4.919 125.580 120.570 0.152 0.000 2.377 172 I HA 0.393 4.567 4.170 0.006 0.000 0.293 172 I C -0.885 175.421 176.117 0.315 0.000 0.987 172 I CA -0.679 60.730 61.300 0.183 0.000 1.185 172 I CB 1.417 39.516 38.000 0.165 0.000 1.341 172 I HN 0.613 nan 8.210 nan 0.000 0.455 173 H N 4.585 123.763 119.070 0.181 0.000 2.996 173 H HA 0.370 4.929 4.556 0.006 0.000 0.368 173 H C 0.099 175.481 175.328 0.090 0.000 1.185 173 H CA -1.276 54.826 56.048 0.089 0.000 1.160 173 H CB 1.560 31.263 29.762 -0.099 0.000 1.820 173 H HN 0.571 nan 8.280 nan 0.000 0.547 174 R N 1.811 122.110 120.500 -0.335 0.000 2.236 174 R HA 0.212 4.556 4.340 0.006 0.000 0.208 174 R C 0.194 176.275 176.300 -0.365 0.000 1.036 174 R CA 0.562 56.510 56.100 -0.253 0.000 1.001 174 R CB 0.561 30.770 30.300 -0.153 0.000 0.896 174 R HN 0.206 nan 8.270 nan 0.000 0.464 175 R N -0.187 119.872 120.500 -0.734 0.000 2.744 175 R HA 0.179 4.523 4.340 0.006 0.000 0.279 175 R C -0.363 175.744 176.300 -0.321 0.000 0.977 175 R CA -0.618 55.204 56.100 -0.464 0.000 0.906 175 R CB 1.621 31.640 30.300 -0.467 0.000 1.197 175 R HN -0.041 nan 8.270 nan 0.000 0.463 176 D N 0.960 121.305 120.400 -0.091 0.000 2.269 176 D HA -0.011 4.633 4.640 0.006 0.000 0.208 176 D C 0.382 176.752 176.300 0.116 0.000 0.963 176 D CA 0.928 54.965 54.000 0.061 0.000 0.864 176 D CB 0.303 41.148 40.800 0.076 0.000 0.936 176 D HN 0.622 nan 8.370 nan 0.000 0.505 177 G N -0.125 108.694 108.800 0.031 0.000 2.377 177 G HA2 0.404 4.368 3.960 0.006 0.000 0.299 177 G HA3 0.404 4.368 3.960 0.006 0.000 0.299 177 G C -0.965 173.962 174.900 0.046 0.000 1.150 177 G CA -0.429 44.740 45.100 0.116 0.000 0.847 177 G HN -0.097 nan 8.290 nan 0.000 0.501 178 F N 0.551 120.615 119.950 0.191 0.000 2.427 178 F HA 0.400 4.930 4.527 0.005 0.000 0.348 178 F C 1.102 176.953 175.800 0.086 0.000 1.125 178 F CA -0.815 57.268 58.000 0.138 0.000 0.989 178 F CB 2.105 41.169 39.000 0.106 0.000 1.165 178 F HN 0.286 nan 8.300 nan 0.000 0.442 179 R N 3.025 123.640 120.500 0.191 0.000 3.572 179 R HA 0.212 4.556 4.340 0.006 0.000 0.186 179 R C -0.574 175.798 176.300 0.120 0.000 1.727 179 R CA -0.035 56.146 56.100 0.134 0.000 1.267 179 R CB -0.554 29.806 30.300 0.100 0.000 1.318 179 R HN 0.726 nan 8.270 nan 0.000 0.718 180 C N -2.379 117.000 119.300 0.132 0.000 3.332 180 C HA 0.746 5.209 4.460 0.006 0.000 0.329 180 C C 0.090 175.121 174.990 0.069 0.000 1.434 180 C CA -1.392 57.677 59.018 0.086 0.000 1.314 180 C CB 0.980 28.772 27.740 0.086 0.000 1.664 180 C HN 0.575 nan 8.230 nan 0.000 0.457 181 A N 1.806 124.650 122.820 0.040 0.000 2.546 181 A HA 0.508 4.831 4.320 0.006 0.000 0.243 181 A C -1.499 176.093 177.584 0.014 0.000 1.063 181 A CA -0.343 51.712 52.037 0.029 0.000 0.757 181 A CB -0.514 18.498 19.000 0.021 0.000 0.991 181 A HN 0.817 nan 8.150 nan 0.000 0.503 182 P HA -0.117 nan 4.420 nan 0.000 0.221 182 P C 1.403 178.669 177.300 -0.057 0.000 1.150 182 P CA 0.179 63.274 63.100 -0.008 0.000 0.800 182 P CB 0.171 31.870 31.700 -0.002 0.000 0.787 183 I N 0.050 120.577 120.570 -0.071 0.000 2.233 183 I HA -0.145 4.028 4.170 0.006 0.000 0.243 183 I C 2.127 178.123 176.117 -0.201 0.000 1.093 183 I CA 2.152 63.356 61.300 -0.161 0.000 1.380 183 I CB -1.492 36.430 38.000 -0.130 0.000 1.067 183 I HN 0.057 nan 8.210 nan 0.000 0.413 184 T N 0.177 114.699 114.554 -0.054 0.000 2.665 184 T HA -0.241 4.112 4.350 0.006 0.000 0.268 184 T C 2.213 176.902 174.700 -0.018 0.000 1.035 184 T CA 1.663 63.775 62.100 0.020 0.000 1.151 184 T CB -0.912 67.974 68.868 0.030 0.000 0.862 184 T HN 0.344 nan 8.240 nan 0.000 0.438 185 L N 0.629 121.819 121.223 -0.055 0.000 2.189 185 L HA -0.156 4.188 4.340 0.006 0.000 0.214 185 L C 2.697 179.518 176.870 -0.081 0.000 1.097 185 L CA 2.232 57.025 54.840 -0.079 0.000 0.764 185 L CB -0.519 41.494 42.059 -0.077 0.000 0.900 185 L HN 0.593 nan 8.230 nan 0.000 0.436 186 E N -1.591 118.534 120.200 -0.124 0.000 2.051 186 E HA -0.192 4.161 4.350 0.006 0.000 0.189 186 E C 2.023 178.569 176.600 -0.091 0.000 0.979 186 E CA 0.589 56.901 56.400 -0.147 0.000 0.803 186 E CB -0.110 29.458 29.700 -0.220 0.000 0.761 186 E HN 0.535 nan 8.360 nan 0.000 0.451 187 H N 0.819 119.875 119.070 -0.024 0.000 2.321 187 H HA -0.155 4.405 4.556 0.005 0.000 0.295 187 H C 2.130 177.457 175.328 -0.002 0.000 1.102 187 H CA 1.671 57.709 56.048 -0.017 0.000 1.266 187 H CB -0.552 29.198 29.762 -0.020 0.000 1.363 187 H HN 0.233 nan 8.280 nan 0.000 0.492 188 A N 1.611 124.512 122.820 0.135 0.000 1.873 188 A HA -0.131 4.193 4.320 0.006 0.000 0.215 188 A C 2.327 180.045 177.584 0.223 0.000 1.186 188 A CA 1.275 53.406 52.037 0.156 0.000 0.616 188 A CB -0.163 18.930 19.000 0.155 0.000 0.823 188 A HN 0.205 nan 8.150 nan 0.000 0.442 189 K N 0.285 120.725 120.400 0.067 0.000 2.281 189 K HA -0.094 4.229 4.320 0.006 0.000 0.203 189 K C 0.436 177.020 176.600 -0.027 0.000 1.046 189 K CA 1.063 57.281 56.287 -0.114 0.000 0.938 189 K CB -0.283 32.062 32.500 -0.259 0.000 0.737 189 K HN 0.470 nan 8.250 nan 0.000 0.458 190 N N 0.881 119.593 118.700 0.020 0.000 2.230 190 N HA -0.044 4.699 4.740 0.006 0.000 0.202 190 N C -0.117 175.417 175.510 0.040 0.000 1.119 190 N CA 0.006 53.072 53.050 0.027 0.000 0.851 190 N CB 0.213 38.718 38.487 0.031 0.000 0.990 190 N HN 0.104 nan 8.380 nan 0.000 0.497 191 N N 1.837 120.570 118.700 0.055 0.000 2.426 191 N HA 0.049 4.793 4.740 0.006 0.000 0.257 191 N C -0.059 175.465 175.510 0.024 0.000 1.002 191 N CA -0.114 52.955 53.050 0.031 0.000 0.942 191 N CB 0.991 39.495 38.487 0.028 0.000 1.112 191 N HN -0.014 nan 8.380 nan 0.000 0.499 192 D N 2.812 123.214 120.400 0.002 0.000 2.371 192 D HA -0.086 4.557 4.640 0.006 0.000 0.221 192 D C 0.644 176.926 176.300 -0.030 0.000 0.986 192 D CA 0.758 54.755 54.000 -0.006 0.000 0.899 192 D CB 0.445 41.239 40.800 -0.011 0.000 0.902 192 D HN 0.445 nan 8.370 nan 0.000 0.530 193 K N 0.010 120.384 120.400 -0.044 0.000 2.444 193 K HA 0.223 4.547 4.320 0.006 0.000 0.193 193 K C 0.372 176.900 176.600 -0.120 0.000 1.024 193 K CA 0.121 56.358 56.287 -0.082 0.000 1.077 193 K CB 0.525 32.976 32.500 -0.082 0.000 0.833 193 K HN 0.107 nan 8.250 nan 0.000 0.517 194 I N 1.288 121.808 120.570 -0.083 0.000 2.382 194 I HA 0.170 4.343 4.170 0.006 0.000 0.285 194 I C -0.619 175.467 176.117 -0.052 0.000 1.007 194 I CA -0.617 60.619 61.300 -0.107 0.000 1.142 194 I CB 1.622 39.586 38.000 -0.059 0.000 1.289 194 I HN 0.019 nan 8.210 nan 0.000 0.453 195 E N 6.019 126.124 120.200 -0.159 0.000 2.156 195 E HA 0.369 4.723 4.350 0.006 0.000 0.279 195 E C -1.258 175.372 176.600 0.051 0.000 0.965 195 E CA -0.751 55.636 56.400 -0.021 0.000 0.789 195 E CB 1.119 30.753 29.700 -0.110 0.000 1.098 195 E HN 0.274 nan 8.360 nan 0.000 0.397 196 F N 4.304 124.274 119.950 0.035 0.000 2.438 196 F HA 0.206 4.736 4.527 0.005 0.000 0.356 196 F C 0.201 176.037 175.800 0.061 0.000 1.099 196 F CA -0.232 57.822 58.000 0.090 0.000 1.185 196 F CB 0.581 39.653 39.000 0.120 0.000 1.115 196 F HN 0.321 nan 8.300 nan 0.000 0.526 197 L N 4.708 125.994 121.223 0.105 0.000 2.356 197 L HA 0.417 4.761 4.340 0.006 0.000 0.264 197 L C -0.681 176.169 176.870 -0.032 0.000 1.029 197 L CA -0.118 54.550 54.840 -0.287 0.000 0.897 197 L CB 0.859 42.564 42.059 -0.589 0.000 1.256 197 L HN 0.602 nan 8.230 nan 0.000 0.444 198 T N 2.532 117.305 114.554 0.365 0.000 2.912 198 T HA 0.442 4.796 4.350 0.006 0.000 0.299 198 T C -2.735 172.243 174.700 0.463 0.000 1.052 198 T CA -1.142 61.265 62.100 0.511 0.000 0.996 198 T CB 2.583 71.684 68.868 0.388 0.000 1.070 198 T HN 0.214 nan 8.240 nan 0.000 0.465 199 P HA 0.479 nan 4.420 nan 0.000 0.292 199 P C -1.561 175.720 177.300 -0.030 0.000 1.326 199 P CA -0.424 62.745 63.100 0.116 0.000 0.787 199 P CB 0.367 32.045 31.700 -0.036 0.000 0.903 200 Y N 0.988 121.293 120.300 0.009 0.000 2.562 200 Y HA 0.572 5.125 4.550 0.006 0.000 0.343 200 Y C 0.234 176.143 175.900 0.015 0.000 1.025 200 Y CA -1.131 56.980 58.100 0.018 0.000 1.082 200 Y CB 2.489 40.975 38.460 0.043 0.000 1.264 200 Y HN 0.059 nan 8.280 nan 0.000 0.478 201 V N 2.216 122.216 119.914 0.143 0.000 2.789 201 V HA 0.407 4.530 4.120 0.006 0.000 0.311 201 V C -0.975 175.176 176.094 0.095 0.000 1.073 201 V CA -1.010 61.351 62.300 0.101 0.000 0.921 201 V CB 2.186 34.034 31.823 0.042 0.000 1.009 201 V HN 0.474 nan 8.190 nan 0.000 0.426 202 V N 4.016 123.980 119.914 0.084 0.000 2.406 202 V HA 0.329 4.452 4.120 0.006 0.000 0.272 202 V C 0.864 176.974 176.094 0.027 0.000 1.043 202 V CA -0.188 62.126 62.300 0.023 0.000 0.915 202 V CB 1.237 33.057 31.823 -0.005 0.000 0.988 202 V HN 0.976 nan 8.190 nan 0.000 0.466 203 E N 3.253 123.454 120.200 0.002 0.000 2.307 203 E HA 0.128 4.482 4.350 0.006 0.000 0.195 203 E C 0.509 177.116 176.600 0.011 0.000 0.975 203 E CA 0.278 56.684 56.400 0.010 0.000 0.878 203 E CB 1.192 30.893 29.700 0.002 0.000 0.845 203 E HN 0.816 nan 8.360 nan 0.000 0.488 204 E N 0.309 120.503 120.200 -0.011 0.000 2.363 204 E HA 0.303 4.657 4.350 0.006 0.000 0.281 204 E C -1.459 175.119 176.600 -0.037 0.000 0.953 204 E CA -0.387 56.016 56.400 0.005 0.000 0.778 204 E CB 1.569 31.275 29.700 0.009 0.000 1.220 204 E HN -0.118 nan 8.360 nan 0.000 0.431 205 I N 3.841 124.424 120.570 0.020 0.000 2.304 205 I HA 0.328 4.501 4.170 0.006 0.000 0.291 205 I C -0.003 176.101 176.117 -0.021 0.000 1.018 205 I CA -0.370 60.913 61.300 -0.029 0.000 1.260 205 I CB 0.966 39.032 38.000 0.110 0.000 1.390 205 I HN 0.228 nan 8.210 nan 0.000 0.475 206 K N 4.423 124.722 120.400 -0.168 0.000 2.203 206 K HA 0.856 5.180 4.320 0.006 0.000 0.251 206 K C 0.070 176.418 176.600 -0.420 0.000 0.944 206 K CA -0.615 55.573 56.287 -0.165 0.000 0.829 206 K CB 2.423 34.867 32.500 -0.095 0.000 1.125 206 K HN 0.813 nan 8.250 nan 0.000 0.430 207 G N 1.182 109.760 108.800 -0.371 0.000 2.450 207 G HA2 0.201 4.164 3.960 0.006 0.000 0.273 207 G HA3 0.201 4.164 3.960 0.006 0.000 0.273 207 G C -1.792 173.115 174.900 0.012 0.000 1.221 207 G CA -0.588 44.330 45.100 -0.303 0.000 0.900 207 G HN 0.646 nan 8.290 nan 0.000 0.483 208 D N -1.419 119.020 120.400 0.064 0.000 2.689 208 D HA 0.620 5.264 4.640 0.006 0.000 0.255 208 D C 1.347 177.772 176.300 0.208 0.000 1.113 208 D CA 0.199 54.281 54.000 0.137 0.000 1.115 208 D CB 1.005 41.841 40.800 0.060 0.000 1.334 208 D HN 0.821 nan 8.370 nan 0.000 0.621 209 A N -0.463 122.433 122.820 0.127 0.000 2.131 209 A HA -0.100 4.223 4.320 0.006 0.000 0.220 209 A C 1.747 179.389 177.584 0.097 0.000 1.158 209 A CA 1.940 54.038 52.037 0.102 0.000 0.665 209 A CB -1.128 17.904 19.000 0.053 0.000 0.795 209 A HN 0.525 nan 8.150 nan 0.000 0.460 210 S N -2.343 113.410 115.700 0.087 0.000 2.524 210 S HA 0.479 4.952 4.470 0.006 0.000 0.216 210 S C 1.050 175.702 174.600 0.085 0.000 0.987 210 S CA 0.652 58.891 58.200 0.064 0.000 0.909 210 S CB -0.067 63.153 63.200 0.033 0.000 0.781 210 S HN 1.807 nan 8.310 nan 0.000 0.521 211 G N 0.532 109.412 108.800 0.133 0.000 2.270 211 G HA2 0.113 4.077 3.960 0.006 0.000 0.268 211 G HA3 0.113 4.077 3.960 0.006 0.000 0.268 211 G C -1.018 173.812 174.900 -0.117 0.000 1.312 211 G CA -0.572 44.613 45.100 0.141 0.000 1.050 211 G HN 0.477 nan 8.290 nan 0.000 0.474 212 V N 1.549 121.335 119.914 -0.214 0.000 2.599 212 V HA 0.383 4.507 4.120 0.006 0.000 0.300 212 V C 1.586 177.546 176.094 -0.224 0.000 1.034 212 V CA 1.312 63.385 62.300 -0.378 0.000 1.115 212 V CB 1.123 32.788 31.823 -0.262 0.000 0.934 212 V HN 1.399 nan 8.190 nan 0.000 0.485 213 S N 1.550 117.101 115.700 -0.250 0.000 2.524 213 S HA 0.287 4.761 4.470 0.006 0.000 0.222 213 S C 0.465 174.975 174.600 -0.150 0.000 1.040 213 S CA 0.260 58.370 58.200 -0.148 0.000 0.915 213 S CB 0.456 63.592 63.200 -0.106 0.000 0.831 213 S HN 1.057 nan 8.310 nan 0.000 0.492 214 S N 0.367 115.948 115.700 -0.197 0.000 2.597 214 S HA 0.630 5.104 4.470 0.006 0.000 0.274 214 S C -1.703 172.757 174.600 -0.235 0.000 1.132 214 S CA -1.157 56.927 58.200 -0.193 0.000 0.835 214 S CB 0.604 63.717 63.200 -0.145 0.000 1.092 214 S HN 0.255 nan 8.310 nan 0.000 0.457 215 L N 1.823 122.890 121.223 -0.259 0.000 2.322 215 L HA 0.605 4.949 4.340 0.006 0.000 0.281 215 L C -0.188 176.568 176.870 -0.189 0.000 1.014 215 L CA -0.805 53.865 54.840 -0.284 0.000 0.815 215 L CB 2.118 43.916 42.059 -0.435 0.000 1.247 215 L HN 0.752 nan 8.230 nan 0.000 0.421 216 S N 4.690 120.309 115.700 -0.134 0.000 2.448 216 S HA 0.564 5.037 4.470 0.006 0.000 0.279 216 S C -0.137 174.427 174.600 -0.060 0.000 1.195 216 S CA -0.499 57.653 58.200 -0.080 0.000 1.051 216 S CB 0.231 63.401 63.200 -0.050 0.000 0.948 216 S HN 0.487 nan 8.310 nan 0.000 0.493 217 I N 0.045 120.601 120.570 -0.024 0.000 2.846 217 I HA 0.714 4.887 4.170 0.006 0.000 0.307 217 I C -0.694 175.468 176.117 0.075 0.000 1.053 217 I CA -1.044 60.287 61.300 0.051 0.000 1.050 217 I CB 2.027 40.093 38.000 0.109 0.000 1.239 217 I HN 0.324 nan 8.210 nan 0.000 0.439 218 K N 3.160 123.597 120.400 0.063 0.000 2.471 218 K HA 0.274 4.597 4.320 0.006 0.000 0.252 218 K C -1.196 175.213 176.600 -0.318 0.000 0.938 218 K CA -0.667 55.580 56.287 -0.066 0.000 0.796 218 K CB 1.648 34.112 32.500 -0.061 0.000 1.161 218 K HN 0.772 nan 8.250 nan 0.000 0.425 219 N N 2.444 120.798 118.700 -0.577 0.000 2.431 219 N HA -0.038 4.705 4.740 0.006 0.000 0.265 219 N C 0.686 175.958 175.510 -0.396 0.000 1.184 219 N CA 0.449 52.971 53.050 -0.879 0.000 0.943 219 N CB 1.280 39.370 38.487 -0.662 0.000 1.080 219 N HN 0.705 nan 8.380 nan 0.000 0.477 220 T N 0.761 115.125 114.554 -0.317 0.000 3.113 220 T HA 0.123 4.476 4.350 0.006 0.000 0.256 220 T C 1.522 176.145 174.700 -0.128 0.000 1.131 220 T CA 0.577 62.577 62.100 -0.168 0.000 1.074 220 T CB 0.139 68.938 68.868 -0.116 0.000 0.944 220 T HN 0.393 nan 8.240 nan 0.000 0.516 221 A N 2.387 125.121 122.820 -0.144 0.000 1.835 221 A HA 0.089 4.412 4.320 0.006 0.000 0.213 221 A C 2.469 180.006 177.584 -0.078 0.000 1.210 221 A CA 1.550 53.535 52.037 -0.087 0.000 0.605 221 A CB -1.026 17.938 19.000 -0.061 0.000 0.860 221 A HN 0.567 nan 8.150 nan 0.000 0.447 222 T N 0.426 114.924 114.554 -0.093 0.000 3.107 222 T HA 0.032 4.385 4.350 0.006 0.000 0.249 222 T C 0.385 175.044 174.700 -0.069 0.000 1.096 222 T CA 0.204 62.264 62.100 -0.067 0.000 1.012 222 T CB -0.478 68.359 68.868 -0.052 0.000 0.977 222 T HN 0.702 nan 8.240 nan 0.000 0.527 223 N N 2.030 120.675 118.700 -0.092 0.000 2.712 223 N HA -0.194 4.549 4.740 0.006 0.000 0.263 223 N C -0.879 174.589 175.510 -0.069 0.000 0.954 223 N CA 0.666 53.663 53.050 -0.088 0.000 0.812 223 N CB -1.115 37.334 38.487 -0.065 0.000 0.912 223 N HN 0.377 nan 8.380 nan 0.000 0.551 224 E N 0.649 120.802 120.200 -0.077 0.000 2.227 224 E HA 0.318 4.672 4.350 0.006 0.000 0.282 224 E C 0.495 177.071 176.600 -0.041 0.000 1.015 224 E CA -0.391 55.982 56.400 -0.044 0.000 0.823 224 E CB 1.229 30.917 29.700 -0.021 0.000 1.081 224 E HN 0.351 nan 8.360 nan 0.000 0.396 225 K N 1.933 122.323 120.400 -0.017 0.000 2.098 225 K HA 0.540 4.863 4.320 0.006 0.000 0.244 225 K C 0.248 176.860 176.600 0.020 0.000 1.014 225 K CA -0.565 55.721 56.287 -0.000 0.000 0.917 225 K CB 1.282 33.776 32.500 -0.009 0.000 1.072 225 K HN 0.307 nan 8.250 nan 0.000 0.477 226 R N 0.849 121.360 120.500 0.018 0.000 2.644 226 R HA 0.075 4.418 4.340 0.006 0.000 0.257 226 R C -1.832 174.445 176.300 -0.038 0.000 1.082 226 R CA -0.463 55.639 56.100 0.003 0.000 0.927 226 R CB 1.639 31.962 30.300 0.039 0.000 1.258 226 R HN 0.719 nan 8.270 nan 0.000 0.459 227 E N 4.392 124.557 120.200 -0.059 0.000 2.092 227 E HA 0.228 4.581 4.350 0.006 0.000 0.271 227 E C -1.410 175.115 176.600 -0.124 0.000 0.919 227 E CA -0.717 55.631 56.400 -0.085 0.000 0.760 227 E CB 1.181 30.841 29.700 -0.067 0.000 1.106 227 E HN 0.387 nan 8.360 nan 0.000 0.408 228 L N 5.918 127.032 121.223 -0.181 0.000 2.255 228 L HA 0.267 4.611 4.340 0.006 0.000 0.289 228 L C -1.060 175.671 176.870 -0.232 0.000 1.046 228 L CA -0.542 54.139 54.840 -0.264 0.000 0.816 228 L CB 1.395 43.221 42.059 -0.389 0.000 1.197 228 L HN 0.319 nan 8.230 nan 0.000 0.427 229 V N 6.432 126.237 119.914 -0.181 0.000 2.408 229 V HA 0.513 4.636 4.120 0.006 0.000 0.267 229 V C -0.336 175.699 176.094 -0.097 0.000 1.047 229 V CA -0.134 62.094 62.300 -0.119 0.000 0.937 229 V CB 1.018 32.796 31.823 -0.074 0.000 0.999 229 V HN 0.606 nan 8.190 nan 0.000 0.472 230 V N 3.782 123.639 119.914 -0.095 0.000 2.950 230 V HA 0.492 4.615 4.120 0.006 0.000 0.295 230 V C -2.372 173.680 176.094 -0.069 0.000 1.297 230 V CA -1.326 60.939 62.300 -0.058 0.000 0.962 230 V CB 2.115 33.895 31.823 -0.072 0.000 1.081 230 V HN 0.462 nan 8.190 nan 0.000 0.432 231 P HA 0.214 nan 4.420 nan 0.000 0.236 231 P C 0.658 177.893 177.300 -0.108 0.000 1.177 231 P CA 1.201 64.315 63.100 0.024 0.000 0.773 231 P CB 0.470 32.289 31.700 0.199 0.000 0.878 232 G N -0.159 108.422 108.800 -0.364 0.000 2.643 232 G HA2 0.506 4.469 3.960 0.006 0.000 0.305 232 G HA3 0.506 4.469 3.960 0.006 0.000 0.305 232 G C -2.194 172.517 174.900 -0.315 0.000 1.387 232 G CA -0.259 44.398 45.100 -0.739 0.000 0.982 232 G HN -0.016 nan 8.290 nan 0.000 0.501 233 F N 2.703 122.294 119.950 -0.599 0.000 2.585 233 F HA 0.740 5.271 4.527 0.006 0.000 0.319 233 F C -1.996 173.500 175.800 -0.508 0.000 1.165 233 F CA -2.552 55.240 58.000 -0.345 0.000 0.949 233 F CB 1.431 40.297 39.000 -0.223 0.000 1.218 233 F HN 0.317 nan 8.300 nan 0.000 0.453 234 F N 7.069 126.743 119.950 -0.460 0.000 2.426 234 F HA 0.565 5.095 4.527 0.005 0.000 0.348 234 F C -0.009 175.208 175.800 -0.973 0.000 1.124 234 F CA -0.878 56.740 58.000 -0.636 0.000 1.008 234 F CB 1.430 40.299 39.000 -0.219 0.000 1.139 234 F HN 0.231 nan 8.300 nan 0.000 0.452 235 I N 2.375 122.349 120.570 -0.994 0.000 2.354 235 I HA 0.417 4.590 4.170 0.006 0.000 0.292 235 I C -1.334 174.289 176.117 -0.824 0.000 0.989 235 I CA -0.645 60.196 61.300 -0.766 0.000 1.188 235 I CB 1.329 39.023 38.000 -0.511 0.000 1.342 235 I HN 0.390 nan 8.210 nan 0.000 0.457 236 F N 4.957 124.903 119.950 -0.008 0.000 2.686 236 F HA 0.334 4.864 4.527 0.006 0.000 0.365 236 F C 0.398 176.217 175.800 0.032 0.000 1.196 236 F CA -0.521 57.493 58.000 0.023 0.000 1.198 236 F CB 1.355 40.362 39.000 0.011 0.000 1.454 236 F HN 0.202 nan 8.300 nan 0.000 0.539 237 V N 1.442 121.450 119.914 0.158 0.000 3.276 237 V HA 0.667 4.790 4.120 0.006 0.000 0.319 237 V C 0.634 176.795 176.094 0.112 0.000 1.427 237 V CA 0.583 62.951 62.300 0.115 0.000 1.102 237 V CB 0.232 32.100 31.823 0.076 0.000 1.020 237 V HN 0.854 nan 8.190 nan 0.000 0.456 238 G N -0.177 108.709 108.800 0.143 0.000 2.406 238 G HA2 0.017 3.981 3.960 0.006 0.000 0.680 238 G HA3 0.017 3.981 3.960 0.006 0.000 0.680 238 G C -1.614 173.399 174.900 0.188 0.000 1.338 238 G CA -0.484 44.694 45.100 0.130 0.000 0.941 238 G HN 0.177 nan 8.290 nan 0.000 0.633 239 Y N 0.907 121.225 120.300 0.029 0.000 2.406 239 Y HA 0.586 5.139 4.550 0.005 0.000 0.340 239 Y C -0.970 174.944 175.900 0.024 0.000 0.975 239 Y CA -0.927 57.192 58.100 0.031 0.000 1.056 239 Y CB 2.071 40.544 38.460 0.022 0.000 1.210 239 Y HN 0.513 nan 8.280 nan 0.000 0.448 240 D N 5.315 125.507 120.400 -0.346 0.000 2.392 240 D HA 0.224 4.868 4.640 0.006 0.000 0.228 240 D C -0.701 175.447 176.300 -0.253 0.000 1.074 240 D CA -0.184 53.695 54.000 -0.202 0.000 0.838 240 D CB 2.364 43.074 40.800 -0.150 0.000 1.067 240 D HN 0.268 nan 8.370 nan 0.000 0.511 241 V N 3.259 123.179 119.914 0.010 0.000 2.572 241 V HA -0.051 4.072 4.120 0.006 0.000 0.291 241 V C 0.724 176.821 176.094 0.005 0.000 1.039 241 V CA -0.260 62.086 62.300 0.077 0.000 1.055 241 V CB 0.445 32.354 31.823 0.143 0.000 0.969 241 V HN 0.369 nan 8.190 nan 0.000 0.482 242 N N 5.210 123.908 118.700 -0.003 0.000 2.971 242 N HA 0.051 4.794 4.740 0.006 0.000 0.294 242 N C 0.943 176.454 175.510 0.002 0.000 1.210 242 N CA 0.115 53.159 53.050 -0.010 0.000 1.157 242 N CB -0.159 38.321 38.487 -0.012 0.000 1.450 242 N HN 0.498 nan 8.380 nan 0.000 0.527 243 N N 0.986 119.688 118.700 0.004 0.000 2.381 243 N HA -0.043 4.700 4.740 0.006 0.000 0.182 243 N C 1.571 177.078 175.510 -0.005 0.000 1.025 243 N CA 0.396 53.447 53.050 0.002 0.000 0.888 243 N CB 0.097 38.589 38.487 0.007 0.000 0.965 243 N HN 0.450 nan 8.380 nan 0.000 0.438 244 A N 0.112 122.928 122.820 -0.006 0.000 1.978 244 A HA -0.115 4.208 4.320 0.006 0.000 0.220 244 A C 2.316 179.895 177.584 -0.008 0.000 1.170 244 A CA 1.281 53.315 52.037 -0.006 0.000 0.636 244 A CB -0.853 18.143 19.000 -0.006 0.000 0.810 244 A HN 0.173 nan 8.150 nan 0.000 0.448 245 V N 0.088 119.995 119.914 -0.013 0.000 2.913 245 V HA -0.140 3.983 4.120 0.006 0.000 0.260 245 V C 2.097 178.182 176.094 -0.016 0.000 1.098 245 V CA 1.643 63.932 62.300 -0.019 0.000 1.121 245 V CB -0.442 31.361 31.823 -0.033 0.000 0.714 245 V HN 0.603 nan 8.190 nan 0.000 0.487 246 L N -0.482 120.733 121.223 -0.014 0.000 2.313 246 L HA 0.023 4.366 4.340 0.006 0.000 0.214 246 L C 1.425 178.292 176.870 -0.004 0.000 1.119 246 L CA 0.611 55.445 54.840 -0.010 0.000 0.809 246 L CB -0.405 41.647 42.059 -0.013 0.000 0.933 246 L HN 0.163 nan 8.230 nan 0.000 0.449 247 K N 1.265 121.662 120.400 -0.004 0.000 2.349 247 K HA 0.062 4.386 4.320 0.006 0.000 0.288 247 K C 0.138 176.738 176.600 0.000 0.000 1.058 247 K CA -0.327 55.958 56.287 -0.003 0.000 0.953 247 K CB 0.625 33.123 32.500 -0.003 0.000 0.997 247 K HN -0.028 nan 8.250 nan 0.000 0.477 248 Q N 2.278 122.078 119.800 -0.001 0.000 2.222 248 Q HA 0.034 4.377 4.340 0.006 0.000 0.211 248 Q C 0.701 176.701 176.000 0.000 0.000 1.013 248 Q CA 0.043 55.846 55.803 0.001 0.000 0.993 248 Q CB 0.568 29.304 28.738 -0.002 0.000 1.151 248 Q HN 0.646 nan 8.270 nan 0.000 0.544 249 E N 0.668 120.869 120.200 0.001 0.000 2.077 249 E HA -0.193 4.160 4.350 0.006 0.000 0.193 249 E C 0.789 177.388 176.600 -0.002 0.000 0.989 249 E CA 1.338 57.739 56.400 0.001 0.000 0.800 249 E CB 0.092 29.793 29.700 0.001 0.000 0.746 249 E HN 0.588 nan 8.360 nan 0.000 0.452 250 D N -0.297 120.100 120.400 -0.004 0.000 2.358 250 D HA -0.124 4.520 4.640 0.006 0.000 0.241 250 D C 0.050 176.347 176.300 -0.006 0.000 1.094 250 D CA 0.245 54.242 54.000 -0.005 0.000 0.907 250 D CB -0.194 40.602 40.800 -0.007 0.000 0.893 250 D HN 0.022 nan 8.370 nan 0.000 0.528 251 N N -0.856 117.841 118.700 -0.005 0.000 2.936 251 N HA -0.192 4.552 4.740 0.006 0.000 0.236 251 N C -0.256 175.249 175.510 -0.008 0.000 0.930 251 N CA 1.103 54.150 53.050 -0.005 0.000 0.966 251 N CB -1.793 36.691 38.487 -0.005 0.000 1.090 251 N HN 0.589 nan 8.380 nan 0.000 0.592 252 S N -0.129 115.565 115.700 -0.009 0.000 2.589 252 S HA 0.418 4.892 4.470 0.006 0.000 0.265 252 S C 0.752 175.345 174.600 -0.011 0.000 1.342 252 S CA -0.415 57.778 58.200 -0.011 0.000 1.005 252 S CB 1.086 64.278 63.200 -0.013 0.000 0.909 252 S HN 0.139 nan 8.310 nan 0.000 0.555 253 M N 2.162 121.753 119.600 -0.013 0.000 2.277 253 M HA 0.271 4.754 4.480 0.006 0.000 0.350 253 M C 1.236 177.529 176.300 -0.010 0.000 1.180 253 M CA -0.479 54.814 55.300 -0.013 0.000 1.103 253 M CB 1.176 33.765 32.600 -0.018 0.000 1.577 253 M HN 0.834 nan 8.290 nan 0.000 0.459 254 L N 2.205 123.425 121.223 -0.004 0.000 2.042 254 L HA -0.141 4.202 4.340 0.006 0.000 0.210 254 L C 0.747 177.616 176.870 -0.000 0.000 1.076 254 L CA 1.529 56.374 54.840 0.008 0.000 0.749 254 L CB 0.165 42.239 42.059 0.024 0.000 0.893 254 L HN 0.932 nan 8.230 nan 0.000 0.432 255 C N -3.078 116.214 119.300 -0.014 0.000 3.080 255 C HA 0.371 4.835 4.460 0.006 0.000 0.307 255 C C 0.206 175.178 174.990 -0.031 0.000 1.311 255 C CA -1.788 57.214 59.018 -0.026 0.000 1.533 255 C CB 1.501 29.217 27.740 -0.041 0.000 1.970 255 C HN 0.188 nan 8.230 nan 0.000 0.467 256 K N 0.796 121.175 120.400 -0.035 0.000 2.491 256 K HA 0.327 4.650 4.320 0.006 0.000 0.279 256 K C -0.561 176.014 176.600 -0.041 0.000 1.026 256 K CA 0.385 56.651 56.287 -0.036 0.000 1.070 256 K CB -0.131 32.348 32.500 -0.034 0.000 0.887 256 K HN 0.807 nan 8.250 nan 0.000 0.481 257 C N 3.430 122.703 119.300 -0.045 0.000 2.667 257 C HA 0.336 4.799 4.460 0.006 0.000 0.323 257 C C -0.124 174.825 174.990 -0.069 0.000 1.214 257 C CA -0.979 58.008 59.018 -0.052 0.000 1.721 257 C CB 1.348 29.062 27.740 -0.042 0.000 2.275 257 C HN 1.005 nan 8.230 nan 0.000 0.491 258 D N 0.204 120.553 120.400 -0.085 0.000 2.447 258 D HA 0.081 4.724 4.640 0.006 0.000 0.265 258 D C 0.811 177.014 176.300 -0.162 0.000 1.250 258 D CA -0.361 53.570 54.000 -0.115 0.000 1.046 258 D CB 0.303 41.023 40.800 -0.134 0.000 1.095 258 D HN 0.797 nan 8.370 nan 0.000 0.555 259 E N -1.220 118.808 120.200 -0.286 0.000 2.511 259 E HA -0.137 4.217 4.350 0.006 0.000 0.196 259 E C 0.412 176.615 176.600 -0.661 0.000 1.066 259 E CA 0.519 56.645 56.400 -0.457 0.000 0.871 259 E CB -0.479 28.946 29.700 -0.459 0.000 0.863 259 E HN 0.470 nan 8.360 nan 0.000 0.520 260 Y N 0.078 120.352 120.300 -0.043 0.000 2.507 260 Y HA 0.375 4.929 4.550 0.006 0.000 0.254 260 Y C 1.576 177.465 175.900 -0.019 0.000 1.171 260 Y CA -0.056 58.029 58.100 -0.026 0.000 1.238 260 Y CB 1.259 39.701 38.460 -0.029 0.000 1.148 260 Y HN 0.203 nan 8.280 nan 0.000 0.525 261 G N -0.246 108.572 108.800 0.029 0.000 2.175 261 G HA2 -0.273 3.691 3.960 0.006 0.000 0.244 261 G HA3 -0.273 3.691 3.960 0.006 0.000 0.244 261 G C 0.240 175.151 174.900 0.019 0.000 0.982 261 G CA 0.212 45.325 45.100 0.022 0.000 0.641 261 G HN 0.223 nan 8.290 nan 0.000 0.527 262 S N 0.113 115.819 115.700 0.010 0.000 2.580 262 S HA 0.578 5.052 4.470 0.006 0.000 0.274 262 S C 0.851 175.426 174.600 -0.042 0.000 1.329 262 S CA -0.319 57.872 58.200 -0.016 0.000 1.036 262 S CB 0.935 64.100 63.200 -0.059 0.000 0.919 262 S HN 0.385 nan 8.310 nan 0.000 0.515 263 I N 2.464 123.014 120.570 -0.034 0.000 2.496 263 I HA 0.106 4.279 4.170 0.006 0.000 0.285 263 I C -0.138 175.948 176.117 -0.051 0.000 1.080 263 I CA -0.526 60.750 61.300 -0.040 0.000 1.404 263 I CB 0.580 38.561 38.000 -0.030 0.000 1.403 263 I HN 0.229 nan 8.210 nan 0.000 0.539 264 V N 7.545 127.428 119.914 -0.051 0.000 2.521 264 V HA 0.182 4.305 4.120 0.006 0.000 0.286 264 V C 0.298 176.373 176.094 -0.032 0.000 1.034 264 V CA -0.192 62.082 62.300 -0.043 0.000 1.045 264 V CB 0.750 32.551 31.823 -0.036 0.000 0.974 264 V HN 0.580 nan 8.190 nan 0.000 0.480 265 V N 1.635 121.536 119.914 -0.021 0.000 3.078 265 V HA 0.829 4.953 4.120 0.006 0.000 0.311 265 V C -0.598 175.482 176.094 -0.023 0.000 1.138 265 V CA -0.997 61.297 62.300 -0.011 0.000 1.007 265 V CB 2.200 34.030 31.823 0.011 0.000 1.045 265 V HN 0.767 nan 8.190 nan 0.000 0.432 266 D N 0.922 121.321 120.400 -0.002 0.000 2.507 266 D HA 0.320 4.964 4.640 0.006 0.000 0.280 266 D C 0.683 176.984 176.300 0.001 0.000 1.219 266 D CA -0.793 53.194 54.000 -0.021 0.000 1.085 266 D CB 0.331 41.159 40.800 0.048 0.000 1.134 266 D HN 0.415 nan 8.370 nan 0.000 0.583 267 F N -0.673 119.309 119.950 0.054 0.000 2.546 267 F HA -0.070 4.460 4.527 0.005 0.000 0.298 267 F C 2.059 177.887 175.800 0.046 0.000 1.120 267 F CA 0.971 58.998 58.000 0.043 0.000 1.456 267 F CB 0.187 39.204 39.000 0.029 0.000 1.088 267 F HN 0.300 nan 8.300 nan 0.000 0.572 268 S N -1.106 114.729 115.700 0.225 0.000 2.572 268 S HA 0.103 4.576 4.470 0.006 0.000 0.228 268 S C 0.904 175.606 174.600 0.171 0.000 0.963 268 S CA -0.272 58.033 58.200 0.175 0.000 0.939 268 S CB 0.056 63.359 63.200 0.170 0.000 0.804 268 S HN 0.238 nan 8.310 nan 0.000 0.480 269 M N -0.417 119.277 119.600 0.156 0.000 2.872 269 M HA -0.147 4.336 4.480 0.006 0.000 0.200 269 M C -0.375 176.072 176.300 0.247 0.000 0.582 269 M CA 0.911 56.309 55.300 0.163 0.000 0.706 269 M CB -2.579 30.101 32.600 0.132 0.000 2.560 269 M HN 0.481 nan 8.290 nan 0.000 0.476 270 K N 1.253 121.775 120.400 0.203 0.000 2.249 270 K HA 0.417 4.740 4.320 0.006 0.000 0.280 270 K C 1.141 177.710 176.600 -0.052 0.000 1.033 270 K CA 0.244 56.561 56.287 0.050 0.000 0.946 270 K CB 1.073 33.598 32.500 0.042 0.000 1.005 270 K HN 0.428 nan 8.250 nan 0.000 0.469 271 T N -1.210 113.243 114.554 -0.169 0.000 2.814 271 T HA 0.032 4.386 4.350 0.006 0.000 0.284 271 T C 1.214 175.841 174.700 -0.122 0.000 0.998 271 T CA -0.661 61.361 62.100 -0.130 0.000 0.935 271 T CB 0.522 69.300 68.868 -0.149 0.000 1.167 271 T HN 0.675 nan 8.240 nan 0.000 0.545 272 N N -0.340 118.310 118.700 -0.083 0.000 2.550 272 N HA -0.026 4.717 4.740 0.006 0.000 0.186 272 N C 0.045 175.513 175.510 -0.070 0.000 1.110 272 N CA 0.077 53.090 53.050 -0.062 0.000 0.912 272 N CB -0.463 38.000 38.487 -0.039 0.000 0.968 272 N HN 0.393 nan 8.380 nan 0.000 0.448 273 V N 1.262 121.119 119.914 -0.096 0.000 2.427 273 V HA 0.161 4.285 4.120 0.006 0.000 0.286 273 V C 0.417 176.429 176.094 -0.136 0.000 1.034 273 V CA -0.826 61.431 62.300 -0.072 0.000 0.893 273 V CB 1.744 33.566 31.823 -0.001 0.000 0.982 273 V HN 0.155 nan 8.190 nan 0.000 0.452 274 Q N 2.210 121.951 119.800 -0.098 0.000 2.289 274 Q HA 0.361 4.704 4.340 0.006 0.000 0.273 274 Q C 1.234 177.086 176.000 -0.247 0.000 1.029 274 Q CA 1.033 56.741 55.803 -0.157 0.000 0.896 274 Q CB 0.833 29.568 28.738 -0.005 0.000 1.182 274 Q HN 1.193 nan 8.270 nan 0.000 0.385 275 G N 2.668 110.976 108.800 -0.821 0.000 2.176 275 G HA2 -0.273 3.690 3.960 0.006 0.000 0.253 275 G HA3 -0.273 3.690 3.960 0.006 0.000 0.253 275 G C -0.448 174.047 174.900 -0.675 0.000 0.979 275 G CA 0.148 44.644 45.100 -1.006 0.000 0.641 275 G HN 0.493 nan 8.290 nan 0.000 0.530 276 L N 0.975 121.749 121.223 -0.748 0.000 2.282 276 L HA 0.881 5.225 4.340 0.006 0.000 0.288 276 L C -0.556 175.741 176.870 -0.956 0.000 1.033 276 L CA -1.173 53.230 54.840 -0.727 0.000 0.807 276 L CB 0.602 42.443 42.059 -0.363 0.000 1.209 276 L HN 0.039 nan 8.230 nan 0.000 0.423 277 F N 3.529 123.351 119.950 -0.215 0.000 2.611 277 F HA 0.908 5.439 4.527 0.007 0.000 0.324 277 F C 0.162 175.896 175.800 -0.111 0.000 1.061 277 F CA -0.476 57.445 58.000 -0.132 0.000 0.954 277 F CB 1.882 40.814 39.000 -0.113 0.000 1.301 277 F HN 0.601 nan 8.300 nan 0.000 0.482 278 A N 0.731 123.619 122.820 0.113 0.000 2.556 278 A HA 0.995 5.318 4.320 0.006 0.000 0.294 278 A C -1.704 175.916 177.584 0.059 0.000 1.091 278 A CA -0.514 51.553 52.037 0.050 0.000 0.704 278 A CB 1.690 20.695 19.000 0.007 0.000 1.300 278 A HN 1.478 nan 8.150 nan 0.000 0.406 279 A N 0.010 122.856 122.820 0.043 0.000 2.555 279 A HA 0.931 5.255 4.320 0.006 0.000 0.297 279 A C 0.249 177.860 177.584 0.045 0.000 1.060 279 A CA 0.495 52.558 52.037 0.043 0.000 0.710 279 A CB 0.574 19.596 19.000 0.037 0.000 1.282 279 A HN 2.950 nan 8.150 nan 0.000 0.399 280 G N 1.266 110.096 108.800 0.049 0.000 2.512 280 G HA2 0.005 3.968 3.960 0.006 0.000 0.210 280 G HA3 0.005 3.968 3.960 0.006 0.000 0.210 280 G C 0.032 174.962 174.900 0.050 0.000 1.295 280 G CA 0.469 45.603 45.100 0.057 0.000 0.934 280 G HN 0.818 nan 8.290 nan 0.000 0.554 281 D N -0.387 120.051 120.400 0.063 0.000 2.351 281 D HA -0.008 4.635 4.640 0.006 0.000 0.216 281 D C 2.255 178.600 176.300 0.075 0.000 0.968 281 D CA 0.972 55.011 54.000 0.065 0.000 0.899 281 D CB 0.048 40.932 40.800 0.141 0.000 0.907 281 D HN 0.392 nan 8.370 nan 0.000 0.514 282 I N 0.618 121.228 120.570 0.066 0.000 2.761 282 I HA -0.096 4.078 4.170 0.006 0.000 0.261 282 I C 0.550 176.679 176.117 0.019 0.000 1.198 282 I CA 0.428 61.760 61.300 0.054 0.000 1.482 282 I CB 0.056 38.079 38.000 0.040 0.000 1.100 282 I HN -0.136 nan 8.210 nan 0.000 0.445 283 R N 1.482 121.985 120.500 0.005 0.000 2.573 283 R HA 0.436 4.779 4.340 0.006 0.000 0.272 283 R C 0.074 176.336 176.300 -0.063 0.000 1.009 283 R CA -0.724 55.364 56.100 -0.020 0.000 1.059 283 R CB -0.450 29.850 30.300 -0.001 0.000 1.112 283 R HN 0.293 nan 8.270 nan 0.000 0.517 284 I N -0.820 119.678 120.570 -0.120 0.000 2.845 284 I HA 0.085 4.258 4.170 0.006 0.000 0.296 284 I C -0.732 175.261 176.117 -0.206 0.000 1.216 284 I CA -0.081 61.030 61.300 -0.315 0.000 1.438 284 I CB -0.355 37.398 38.000 -0.411 0.000 1.342 284 I HN 0.787 nan 8.210 nan 0.000 0.577 285 F N 2.233 122.158 119.950 -0.041 0.000 2.884 285 F HA -0.214 4.316 4.527 0.005 0.000 0.294 285 F C 1.255 177.020 175.800 -0.058 0.000 0.723 285 F CA 0.548 58.514 58.000 -0.056 0.000 1.294 285 F CB -2.077 36.885 39.000 -0.064 0.000 1.551 285 F HN 0.836 nan 8.300 nan 0.000 0.363 286 A N 0.326 123.165 122.820 0.032 0.000 2.537 286 A HA 0.385 4.709 4.320 0.006 0.000 0.260 286 A C -0.895 176.681 177.584 -0.013 0.000 1.082 286 A CA -0.433 51.611 52.037 0.012 0.000 0.765 286 A CB -0.047 18.942 19.000 -0.018 0.000 1.019 286 A HN 0.149 nan 8.150 nan 0.000 0.507 287 P HA 0.019 nan 4.420 nan 0.000 0.226 287 P C -0.057 177.214 177.300 -0.047 0.000 1.153 287 P CA 0.546 63.632 63.100 -0.023 0.000 0.777 287 P CB -0.003 31.695 31.700 -0.004 0.000 0.794 288 K N -1.380 119.002 120.400 -0.031 0.000 3.203 288 K HA -0.112 4.211 4.320 0.006 0.000 0.270 288 K C -0.444 176.161 176.600 0.008 0.000 1.132 288 K CA 0.404 56.672 56.287 -0.030 0.000 0.794 288 K CB -1.582 30.853 32.500 -0.109 0.000 1.270 288 K HN 0.206 nan 8.250 nan 0.000 0.491 289 Q N -0.638 119.183 119.800 0.036 0.000 2.423 289 Q HA 0.306 4.650 4.340 0.006 0.000 0.278 289 Q C 1.128 177.196 176.000 0.114 0.000 1.097 289 Q CA -0.592 55.249 55.803 0.062 0.000 0.809 289 Q CB 2.037 30.805 28.738 0.050 0.000 1.391 289 Q HN -0.012 nan 8.270 nan 0.000 0.428 290 V N 1.133 121.138 119.914 0.151 0.000 2.287 290 V HA -0.235 3.888 4.120 0.006 0.000 0.248 290 V C 2.155 178.493 176.094 0.406 0.000 1.053 290 V CA 2.410 64.849 62.300 0.232 0.000 1.027 290 V CB -0.853 31.085 31.823 0.192 0.000 0.646 290 V HN 0.711 nan 8.190 nan 0.000 0.447 291 V N -1.967 118.214 119.914 0.444 0.000 2.332 291 V HA -0.293 3.830 4.120 0.006 0.000 0.248 291 V C 2.397 178.619 176.094 0.214 0.000 1.055 291 V CA 2.058 64.570 62.300 0.355 0.000 1.038 291 V CB -1.845 30.025 31.823 0.079 0.000 0.651 291 V HN 0.568 nan 8.190 nan 0.000 0.450 292 C N 1.090 120.480 119.300 0.150 0.000 2.413 292 C HA -0.029 4.435 4.460 0.006 0.000 0.276 292 C C 3.342 178.398 174.990 0.111 0.000 1.236 292 C CA 1.227 60.307 59.018 0.103 0.000 1.735 292 C CB -1.565 26.219 27.740 0.073 0.000 2.031 292 C HN 0.692 nan 8.230 nan 0.000 0.474 293 A N 0.477 123.376 122.820 0.131 0.000 1.902 293 A HA 0.057 4.381 4.320 0.006 0.000 0.217 293 A C 2.371 180.044 177.584 0.149 0.000 1.181 293 A CA 2.200 54.309 52.037 0.122 0.000 0.623 293 A CB -0.978 18.091 19.000 0.115 0.000 0.818 293 A HN 0.593 nan 8.150 nan 0.000 0.443 294 A N -0.818 122.145 122.820 0.238 0.000 1.877 294 A HA -0.115 4.208 4.320 0.006 0.000 0.216 294 A C 2.485 180.139 177.584 0.117 0.000 1.186 294 A CA 2.230 54.435 52.037 0.280 0.000 0.620 294 A CB -1.082 18.224 19.000 0.510 0.000 0.822 294 A HN 0.576 nan 8.150 nan 0.000 0.443 295 S N -0.175 115.579 115.700 0.090 0.000 2.359 295 S HA -0.245 4.229 4.470 0.006 0.000 0.222 295 S C 1.757 176.338 174.600 -0.032 0.000 1.038 295 S CA 1.953 60.155 58.200 0.003 0.000 1.051 295 S CB -0.625 62.593 63.200 0.031 0.000 0.944 295 S HN 0.567 nan 8.310 nan 0.000 0.433 296 D N 0.680 121.091 120.400 0.019 0.000 2.133 296 D HA -0.089 4.554 4.640 0.006 0.000 0.192 296 D C 2.081 178.369 176.300 -0.021 0.000 1.001 296 D CA 1.460 55.469 54.000 0.016 0.000 0.844 296 D CB -1.161 39.665 40.800 0.043 0.000 0.944 296 D HN 0.554 nan 8.370 nan 0.000 0.447 297 G N 0.520 109.314 108.800 -0.010 0.000 2.440 297 G HA2 -0.188 3.775 3.960 0.006 0.000 0.218 297 G HA3 -0.188 3.775 3.960 0.006 0.000 0.218 297 G C 1.713 176.530 174.900 -0.138 0.000 1.154 297 G CA 1.440 46.524 45.100 -0.028 0.000 0.767 297 G HN 0.432 nan 8.290 nan 0.000 0.552 298 A N 0.204 122.845 122.820 -0.298 0.000 1.877 298 A HA -0.054 4.269 4.320 0.006 0.000 0.216 298 A C 2.583 179.909 177.584 -0.431 0.000 1.186 298 A CA 2.668 54.270 52.037 -0.724 0.000 0.620 298 A CB -1.157 17.115 19.000 -1.212 0.000 0.822 298 A HN 0.459 nan 8.150 nan 0.000 0.443 299 T N -0.984 113.419 114.554 -0.252 0.000 2.821 299 T HA 0.049 4.403 4.350 0.006 0.000 0.267 299 T C 1.918 176.546 174.700 -0.121 0.000 1.046 299 T CA 1.890 63.908 62.100 -0.138 0.000 1.139 299 T CB -0.464 68.372 68.868 -0.052 0.000 0.871 299 T HN 0.534 nan 8.240 nan 0.000 0.454 300 A N 1.136 123.884 122.820 -0.119 0.000 1.933 300 A HA 0.299 4.622 4.320 0.006 0.000 0.218 300 A C 2.787 180.173 177.584 -0.331 0.000 1.175 300 A CA 1.927 53.858 52.037 -0.178 0.000 0.628 300 A CB -1.343 17.614 19.000 -0.070 0.000 0.814 300 A HN 0.758 nan 8.150 nan 0.000 0.444 301 A N -0.364 122.332 122.820 -0.207 0.000 1.930 301 A HA 0.024 4.348 4.320 0.006 0.000 0.217 301 A C 2.148 179.649 177.584 -0.139 0.000 1.175 301 A CA 1.354 53.299 52.037 -0.154 0.000 0.627 301 A CB -0.513 18.476 19.000 -0.019 0.000 0.815 301 A HN 0.469 nan 8.150 nan 0.000 0.443 302 L N -0.681 120.474 121.223 -0.114 0.000 2.056 302 L HA -0.144 4.199 4.340 0.006 0.000 0.207 302 L C 2.852 179.659 176.870 -0.105 0.000 1.078 302 L CA 1.392 56.194 54.840 -0.064 0.000 0.749 302 L CB -0.498 41.542 42.059 -0.032 0.000 0.901 302 L HN 0.316 nan 8.230 nan 0.000 0.433 303 S N -0.428 115.160 115.700 -0.188 0.000 2.370 303 S HA -0.171 4.302 4.470 0.006 0.000 0.226 303 S C 2.039 176.412 174.600 -0.378 0.000 1.033 303 S CA 1.239 59.299 58.200 -0.233 0.000 1.011 303 S CB -0.244 62.779 63.200 -0.295 0.000 0.852 303 S HN 0.158 nan 8.310 nan 0.000 0.457 304 V N 1.766 121.292 119.914 -0.647 0.000 2.332 304 V HA -0.190 3.934 4.120 0.006 0.000 0.248 304 V C 2.013 178.084 176.094 -0.037 0.000 1.055 304 V CA 1.617 63.690 62.300 -0.379 0.000 1.038 304 V CB -0.567 31.054 31.823 -0.338 0.000 0.651 304 V HN 0.438 nan 8.190 nan 0.000 0.450 305 I N -0.318 120.211 120.570 -0.068 0.000 2.142 305 I HA -0.224 3.949 4.170 0.006 0.000 0.240 305 I C 2.574 178.671 176.117 -0.034 0.000 1.078 305 I CA 1.727 63.010 61.300 -0.028 0.000 1.343 305 I CB -0.406 37.573 38.000 -0.035 0.000 1.046 305 I HN 0.253 nan 8.210 nan 0.000 0.405 306 S N -0.021 115.656 115.700 -0.038 0.000 2.359 306 S HA -0.278 4.195 4.470 0.006 0.000 0.224 306 S C 1.961 176.505 174.600 -0.094 0.000 1.035 306 S CA 1.561 59.696 58.200 -0.110 0.000 1.018 306 S CB -0.670 62.540 63.200 0.017 0.000 0.876 306 S HN 0.426 nan 8.310 nan 0.000 0.448 307 Y N 2.348 122.684 120.300 0.061 0.000 2.114 307 Y HA -0.200 4.351 4.550 0.002 0.000 0.282 307 Y C 1.934 177.984 175.900 0.250 0.000 1.165 307 Y CA 1.514 59.761 58.100 0.243 0.000 1.148 307 Y CB -0.498 38.151 38.460 0.315 0.000 0.972 307 Y HN 0.151 nan 8.280 nan 0.000 0.504 308 L N -0.249 121.054 121.223 0.135 0.000 2.141 308 L HA -0.149 4.195 4.340 0.006 0.000 0.209 308 L C 2.402 179.251 176.870 -0.036 0.000 1.094 308 L CA 1.415 56.285 54.840 0.050 0.000 0.763 308 L CB -0.557 41.560 42.059 0.098 0.000 0.908 308 L HN 0.180 nan 8.230 nan 0.000 0.437 309 E N 0.539 120.669 120.200 -0.116 0.000 2.077 309 E HA -0.215 4.138 4.350 0.006 0.000 0.193 309 E C 1.827 178.333 176.600 -0.157 0.000 0.989 309 E CA 1.689 57.984 56.400 -0.175 0.000 0.800 309 E CB -0.137 29.391 29.700 -0.286 0.000 0.746 309 E HN 0.606 nan 8.360 nan 0.000 0.452 310 H N -2.020 117.005 119.070 -0.075 0.000 2.539 310 H HA 0.215 4.775 4.556 0.007 0.000 0.267 310 H C -0.072 174.845 175.328 -0.685 0.000 0.982 310 H CA 0.193 56.053 56.048 -0.314 0.000 1.146 310 H CB 0.167 29.727 29.762 -0.338 0.000 1.382 310 H HN 0.159 nan 8.280 nan 0.000 0.577 311 H N 0.000 118.976 119.070 -0.157 0.000 2.539 311 H HA 0.000 4.556 4.556 0.001 0.000 0.296 311 H CA 0.000 55.937 56.048 -0.186 0.000 1.023 311 H CB 0.000 29.506 29.762 -0.426 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496