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 3ntr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEVPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 2.872 118.571 115.700 -0.002 0.000 2.634 2 S HA 0.663 5.134 4.470 0.001 0.000 0.261 2 S C -0.373 174.227 174.600 0.000 0.000 1.271 2 S CA -0.646 57.551 58.200 -0.004 0.000 0.985 2 S CB 1.567 64.766 63.200 -0.002 0.000 0.968 2 S HN 0.653 nan 8.310 nan 0.000 0.568 3 L N 1.354 122.575 121.223 -0.004 0.000 2.275 3 L HA 0.515 4.855 4.340 0.001 0.000 0.288 3 L C -0.097 176.792 176.870 0.030 0.000 1.046 3 L CA -0.271 54.572 54.840 0.006 0.000 0.805 3 L CB 0.845 42.889 42.059 -0.026 0.000 1.193 3 L HN 0.730 nan 8.230 nan 0.000 0.426 4 R N 5.981 126.510 120.500 0.049 0.000 2.207 4 R HA 0.541 4.882 4.340 0.001 0.000 0.334 4 R C -0.887 175.466 176.300 0.089 0.000 1.013 4 R CA -0.218 55.919 56.100 0.061 0.000 0.858 4 R CB 0.856 31.191 30.300 0.057 0.000 1.094 4 R HN 0.618 nan 8.270 nan 0.000 0.457 5 I N 1.393 122.018 120.570 0.092 0.000 2.433 5 I HA 0.368 4.539 4.170 0.001 0.000 0.292 5 I C 0.191 176.376 176.117 0.114 0.000 1.001 5 I CA -0.508 60.864 61.300 0.120 0.000 1.119 5 I CB 2.182 40.254 38.000 0.120 0.000 1.289 5 I HN 0.658 nan 8.210 nan 0.000 0.438 6 G N 6.003 114.880 108.800 0.129 0.000 2.370 6 G HA2 0.538 4.498 3.960 0.001 0.000 0.317 6 G HA3 0.538 4.498 3.960 0.001 0.000 0.317 6 G C -0.893 174.077 174.900 0.117 0.000 1.162 6 G CA -0.305 44.872 45.100 0.128 0.000 0.922 6 G HN 0.339 nan 8.290 nan 0.000 0.454 7 V N 4.323 124.303 119.914 0.111 0.000 2.348 7 V HA 0.254 4.375 4.120 0.001 0.000 0.270 7 V C 0.253 176.409 176.094 0.104 0.000 1.037 7 V CA -0.473 61.888 62.300 0.102 0.000 0.872 7 V CB 0.895 32.779 31.823 0.103 0.000 1.002 7 V HN 0.606 nan 8.190 nan 0.000 0.464 8 I N 4.917 125.541 120.570 0.090 0.000 2.291 8 I HA 0.603 4.774 4.170 0.001 0.000 0.292 8 I C 0.905 177.078 176.117 0.093 0.000 1.064 8 I CA 0.214 61.567 61.300 0.088 0.000 1.269 8 I CB 0.723 38.763 38.000 0.068 0.000 1.418 8 I HN 0.871 nan 8.210 nan 0.000 0.485 9 G N 3.324 112.186 108.800 0.105 0.000 2.662 9 G HA2 -0.150 3.811 3.960 0.001 0.000 0.558 9 G HA3 -0.150 3.811 3.960 0.001 0.000 0.558 9 G C 0.049 175.018 174.900 0.115 0.000 1.081 9 G CA -0.324 44.847 45.100 0.118 0.000 1.261 9 G HN 0.734 nan 8.290 nan 0.000 0.559 10 T N 0.341 114.955 114.554 0.099 0.000 3.419 10 T HA 0.596 4.947 4.350 0.001 0.000 0.228 10 T C 1.476 176.228 174.700 0.087 0.000 0.939 10 T CA 0.818 62.975 62.100 0.094 0.000 0.992 10 T CB 0.577 69.491 68.868 0.078 0.000 1.186 10 T HN 1.452 nan 8.240 nan 0.000 0.612 11 G N 0.972 109.832 108.800 0.101 0.000 2.580 11 G HA2 0.489 4.450 3.960 0.001 0.000 0.225 11 G HA3 0.489 4.450 3.960 0.001 0.000 0.225 11 G C 1.237 176.187 174.900 0.084 0.000 1.521 11 G CA -0.250 44.909 45.100 0.098 0.000 1.068 11 G HN 0.591 nan 8.290 nan 0.000 0.564 12 A N -1.418 121.454 122.820 0.087 0.000 1.975 12 A HA 0.218 4.538 4.320 0.001 0.000 0.215 12 A C 2.177 179.781 177.584 0.033 0.000 1.170 12 A CA 1.073 53.150 52.037 0.067 0.000 0.656 12 A CB -0.209 18.840 19.000 0.082 0.000 0.821 12 A HN 0.368 nan 8.150 nan 0.000 0.449 13 I N -0.396 120.196 120.570 0.037 0.000 3.228 13 I HA 0.128 4.299 4.170 0.001 0.000 0.279 13 I C 2.197 178.268 176.117 -0.075 0.000 1.221 13 I CA 0.765 62.022 61.300 -0.072 0.000 1.458 13 I CB -0.240 37.745 38.000 -0.027 0.000 1.105 13 I HN 0.216 nan 8.210 nan 0.000 0.445 14 G N 0.064 108.901 108.800 0.062 0.000 2.422 14 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 14 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 14 G C 1.775 176.734 174.900 0.098 0.000 1.146 14 G CA 0.571 45.742 45.100 0.119 0.000 0.769 14 G HN 0.293 nan 8.290 nan 0.000 0.547 15 K N -0.099 120.352 120.400 0.085 0.000 2.217 15 K HA 0.012 4.332 4.320 0.001 0.000 0.202 15 K C 2.391 179.031 176.600 0.066 0.000 1.051 15 K CA 0.817 57.192 56.287 0.146 0.000 0.952 15 K CB 0.085 32.685 32.500 0.166 0.000 0.736 15 K HN 0.080 nan 8.250 nan 0.000 0.453 16 E N -0.038 120.121 120.200 -0.069 0.000 2.112 16 E HA -0.108 4.243 4.350 0.001 0.000 0.190 16 E C 1.825 178.319 176.600 -0.177 0.000 0.979 16 E CA 1.066 57.367 56.400 -0.166 0.000 0.814 16 E CB -0.049 29.482 29.700 -0.281 0.000 0.762 16 E HN 0.366 nan 8.360 nan 0.000 0.460 17 H N 0.059 119.079 119.070 -0.084 0.000 2.423 17 H HA 0.048 4.605 4.556 0.001 0.000 0.297 17 H C 2.242 177.507 175.328 -0.105 0.000 1.075 17 H CA 0.664 56.648 56.048 -0.107 0.000 1.342 17 H CB -0.015 29.691 29.762 -0.093 0.000 1.395 17 H HN 0.161 nan 8.280 nan 0.000 0.530 18 I N 0.594 121.184 120.570 0.034 0.000 2.286 18 I HA -0.233 3.938 4.170 0.001 0.000 0.245 18 I C 2.374 178.353 176.117 -0.231 0.000 1.104 18 I CA 1.232 62.511 61.300 -0.034 0.000 1.397 18 I CB -0.126 37.915 38.000 0.067 0.000 1.072 18 I HN 0.181 nan 8.210 nan 0.000 0.417 19 N N 1.402 119.865 118.700 -0.394 0.000 2.188 19 N HA -0.232 4.509 4.740 0.001 0.000 0.184 19 N C 2.043 177.387 175.510 -0.276 0.000 1.018 19 N CA 1.331 54.032 53.050 -0.580 0.000 0.858 19 N CB -0.064 38.090 38.487 -0.554 0.000 0.989 19 N HN 0.279 nan 8.380 nan 0.000 0.426 20 R N 0.363 120.770 120.500 -0.154 0.000 2.062 20 R HA 0.000 4.341 4.340 0.001 0.000 0.229 20 R C 2.081 178.335 176.300 -0.078 0.000 1.128 20 R CA 1.521 57.569 56.100 -0.085 0.000 0.960 20 R CB -0.870 29.415 30.300 -0.025 0.000 0.855 20 R HN 0.244 nan 8.270 nan 0.000 0.432 21 I N 1.671 122.199 120.570 -0.070 0.000 2.264 21 I HA -0.243 3.928 4.170 0.001 0.000 0.248 21 I C 2.126 178.205 176.117 -0.064 0.000 1.111 21 I CA 1.786 63.051 61.300 -0.059 0.000 1.382 21 I CB -0.387 37.587 38.000 -0.043 0.000 1.060 21 I HN 0.322 nan 8.210 nan 0.000 0.418 22 T N 0.510 115.005 114.554 -0.098 0.000 2.701 22 T HA -0.066 4.285 4.350 0.001 0.000 0.263 22 T C 1.449 176.101 174.700 -0.080 0.000 1.040 22 T CA 1.349 63.394 62.100 -0.092 0.000 1.147 22 T CB -0.080 68.705 68.868 -0.138 0.000 0.865 22 T HN 0.298 nan 8.240 nan 0.000 0.426 23 N N -0.143 118.495 118.700 -0.104 0.000 2.171 23 N HA 0.231 4.972 4.740 0.001 0.000 0.212 23 N C 1.101 176.578 175.510 -0.055 0.000 1.184 23 N CA 0.141 53.146 53.050 -0.075 0.000 0.888 23 N CB 0.970 39.404 38.487 -0.087 0.000 1.038 23 N HN 0.325 nan 8.380 nan 0.000 0.517 24 K N -0.351 120.017 120.400 -0.055 0.000 2.567 24 K HA 0.314 4.635 4.320 0.001 0.000 0.199 24 K C 0.560 177.141 176.600 -0.032 0.000 1.412 24 K CA 0.158 56.422 56.287 -0.039 0.000 1.020 24 K CB 1.209 33.686 32.500 -0.038 0.000 1.487 24 K HN -0.087 nan 8.250 nan 0.000 0.531 25 L N 0.457 121.658 121.223 -0.037 0.000 2.657 25 L HA 0.365 4.706 4.340 0.001 0.000 0.240 25 L C 0.418 177.269 176.870 -0.031 0.000 1.151 25 L CA -0.720 54.099 54.840 -0.034 0.000 0.831 25 L CB 1.098 43.131 42.059 -0.043 0.000 1.539 25 L HN -0.031 nan 8.230 nan 0.000 0.511 26 S N -1.261 114.420 115.700 -0.031 0.000 2.526 26 S HA 0.636 5.107 4.470 0.001 0.000 0.293 26 S C 0.066 174.649 174.600 -0.029 0.000 1.092 26 S CA 0.125 58.309 58.200 -0.027 0.000 0.980 26 S CB 1.589 64.776 63.200 -0.023 0.000 1.048 26 S HN 1.084 nan 8.310 nan 0.000 0.483 27 G N 1.328 110.114 108.800 -0.024 0.000 2.212 27 G HA2 0.348 4.309 3.960 0.001 0.000 0.255 27 G HA3 0.348 4.309 3.960 0.001 0.000 0.255 27 G C 0.093 174.979 174.900 -0.023 0.000 1.062 27 G CA -0.057 45.028 45.100 -0.024 0.000 0.815 27 G HN 1.784 nan 8.290 nan 0.000 0.497 28 A N -0.687 122.124 122.820 -0.015 0.000 2.608 28 A HA 0.908 5.229 4.320 0.001 0.000 0.292 28 A C -0.545 177.040 177.584 0.002 0.000 1.066 28 A CA 0.169 52.204 52.037 -0.004 0.000 0.676 28 A CB 1.239 20.237 19.000 -0.002 0.000 1.277 28 A HN 1.588 nan 8.150 nan 0.000 0.413 29 E N 0.903 121.112 120.200 0.016 0.000 2.413 29 E HA 0.673 5.024 4.350 0.001 0.000 0.277 29 E C -1.385 175.236 176.600 0.035 0.000 0.958 29 E CA -0.975 55.436 56.400 0.019 0.000 0.779 29 E CB 1.372 31.083 29.700 0.017 0.000 1.278 29 E HN 0.386 nan 8.360 nan 0.000 0.456 30 I N 2.706 123.298 120.570 0.036 0.000 2.315 30 I HA 0.131 4.302 4.170 0.001 0.000 0.291 30 I C 0.903 177.052 176.117 0.053 0.000 1.006 30 I CA -0.722 60.610 61.300 0.053 0.000 1.265 30 I CB 0.982 39.017 38.000 0.057 0.000 1.387 30 I HN 0.713 nan 8.210 nan 0.000 0.475 31 V N 2.500 122.452 119.914 0.063 0.000 3.502 31 V HA 0.714 4.834 4.120 0.001 0.000 0.288 31 V C 0.424 176.555 176.094 0.063 0.000 1.461 31 V CA 0.096 62.430 62.300 0.057 0.000 1.029 31 V CB 0.595 32.457 31.823 0.065 0.000 0.843 31 V HN 0.755 nan 8.190 nan 0.000 0.438 32 A N 0.891 123.764 122.820 0.088 0.000 2.500 32 A HA 0.756 5.077 4.320 0.001 0.000 0.291 32 A C -0.998 176.665 177.584 0.132 0.000 1.048 32 A CA 0.102 52.215 52.037 0.127 0.000 0.791 32 A CB 1.670 20.836 19.000 0.276 0.000 1.309 32 A HN 1.532 nan 8.150 nan 0.000 0.397 33 V N 0.087 120.059 119.914 0.096 0.000 2.709 33 V HA 0.963 5.083 4.120 0.001 0.000 0.308 33 V C -0.534 175.631 176.094 0.118 0.000 1.062 33 V CA 0.105 62.468 62.300 0.105 0.000 0.901 33 V CB 1.428 33.295 31.823 0.074 0.000 1.003 33 V HN 1.478 nan 8.190 nan 0.000 0.425 34 T N 2.529 117.165 114.554 0.137 0.000 2.876 34 T HA 0.691 5.042 4.350 0.001 0.000 0.289 34 T C -1.203 173.555 174.700 0.096 0.000 1.014 34 T CA -0.065 62.113 62.100 0.129 0.000 0.986 34 T CB 1.663 70.628 68.868 0.161 0.000 1.021 34 T HN 1.162 nan 8.240 nan 0.000 0.458 35 D N 1.650 122.096 120.400 0.076 0.000 2.559 35 D HA 0.479 5.119 4.640 0.001 0.000 0.250 35 D C 0.483 176.814 176.300 0.052 0.000 1.135 35 D CA -0.647 53.392 54.000 0.065 0.000 0.955 35 D CB 2.033 42.864 40.800 0.052 0.000 1.442 35 D HN 0.284 nan 8.370 nan 0.000 0.471 36 V N 1.250 121.190 119.914 0.042 0.000 3.052 36 V HA 0.092 4.213 4.120 0.001 0.000 0.254 36 V C 0.418 176.514 176.094 0.003 0.000 1.100 36 V CA 0.772 63.086 62.300 0.023 0.000 1.112 36 V CB -0.443 31.390 31.823 0.016 0.000 0.738 36 V HN 0.539 nan 8.190 nan 0.000 0.469 37 N N 0.730 119.431 118.700 0.002 0.000 2.918 37 N HA 0.075 4.816 4.740 0.001 0.000 0.247 37 N C 0.978 176.490 175.510 0.004 0.000 1.117 37 N CA 0.087 53.134 53.050 -0.006 0.000 1.005 37 N CB 0.853 39.331 38.487 -0.014 0.000 1.297 37 N HN 0.395 nan 8.380 nan 0.000 0.513 38 Q N 1.149 120.953 119.800 0.007 0.000 2.268 38 Q HA -0.222 4.119 4.340 0.001 0.000 0.210 38 Q C 1.369 177.370 176.000 0.001 0.000 0.988 38 Q CA 1.759 57.568 55.803 0.010 0.000 0.883 38 Q CB 0.101 28.846 28.738 0.011 0.000 0.911 38 Q HN 0.747 nan 8.270 nan 0.000 0.430 39 E N -1.146 119.051 120.200 -0.005 0.000 2.152 39 E HA -0.155 4.196 4.350 0.001 0.000 0.192 39 E C 1.666 178.259 176.600 -0.013 0.000 0.983 39 E CA 0.789 57.182 56.400 -0.011 0.000 0.818 39 E CB -0.117 29.575 29.700 -0.013 0.000 0.758 39 E HN 0.485 nan 8.360 nan 0.000 0.467 40 A N 1.102 123.917 122.820 -0.008 0.000 1.969 40 A HA 0.002 4.323 4.320 0.001 0.000 0.218 40 A C 2.314 179.895 177.584 -0.005 0.000 1.169 40 A CA 1.424 53.456 52.037 -0.009 0.000 0.635 40 A CB -0.474 18.525 19.000 -0.001 0.000 0.810 40 A HN 0.379 nan 8.150 nan 0.000 0.445 41 A N -0.912 121.911 122.820 0.005 0.000 2.066 41 A HA -0.091 4.230 4.320 0.001 0.000 0.218 41 A C 2.044 179.625 177.584 -0.005 0.000 1.157 41 A CA 1.381 53.425 52.037 0.011 0.000 0.670 41 A CB -0.331 18.684 19.000 0.025 0.000 0.804 41 A HN 0.641 nan 8.150 nan 0.000 0.453 42 Q N -0.447 119.344 119.800 -0.015 0.000 2.212 42 Q HA -0.013 4.328 4.340 0.001 0.000 0.199 42 Q C 1.703 177.684 176.000 -0.032 0.000 0.950 42 Q CA 1.063 56.852 55.803 -0.024 0.000 0.863 42 Q CB -0.040 28.684 28.738 -0.024 0.000 0.944 42 Q HN 0.591 nan 8.270 nan 0.000 0.465 43 K N -0.055 120.323 120.400 -0.037 0.000 2.288 43 K HA -0.040 4.281 4.320 0.001 0.000 0.201 43 K C 1.851 178.399 176.600 -0.086 0.000 1.048 43 K CA 0.631 56.885 56.287 -0.055 0.000 0.956 43 K CB 0.265 32.734 32.500 -0.052 0.000 0.746 43 K HN 0.020 nan 8.250 nan 0.000 0.461 44 V N 0.600 120.472 119.914 -0.071 0.000 2.346 44 V HA -0.170 3.951 4.120 0.001 0.000 0.244 44 V C 2.152 178.207 176.094 -0.064 0.000 1.037 44 V CA 1.156 63.397 62.300 -0.098 0.000 1.029 44 V CB -0.042 31.771 31.823 -0.017 0.000 0.663 44 V HN 0.019 nan 8.190 nan 0.000 0.454 45 V N 0.126 120.033 119.914 -0.012 0.000 2.453 45 V HA -0.300 3.820 4.120 0.001 0.000 0.252 45 V C 2.376 178.469 176.094 -0.003 0.000 1.068 45 V CA 2.154 64.462 62.300 0.012 0.000 1.070 45 V CB -0.638 31.185 31.823 -0.000 0.000 0.664 45 V HN 0.634 nan 8.190 nan 0.000 0.461 46 E N -0.630 119.548 120.200 -0.036 0.000 2.076 46 E HA -0.226 4.125 4.350 0.001 0.000 0.190 46 E C 2.289 178.853 176.600 -0.060 0.000 0.979 46 E CA 0.948 57.325 56.400 -0.038 0.000 0.807 46 E CB -0.101 29.573 29.700 -0.044 0.000 0.761 46 E HN 0.637 nan 8.360 nan 0.000 0.454 47 Q N -0.008 119.707 119.800 -0.141 0.000 2.124 47 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 47 Q C 0.536 176.419 176.000 -0.194 0.000 0.977 47 Q CA 1.232 56.887 55.803 -0.247 0.000 0.850 47 Q CB 0.153 28.616 28.738 -0.460 0.000 0.901 47 Q HN 0.297 nan 8.270 nan 0.000 0.429 48 Y N 0.819 121.118 120.300 -0.002 0.000 2.708 48 Y HA 0.250 4.800 4.550 0.002 0.000 0.287 48 Y C -0.406 175.493 175.900 -0.001 0.000 1.145 48 Y CA -0.518 57.582 58.100 -0.001 0.000 1.249 48 Y CB -0.041 38.420 38.460 0.002 0.000 1.152 48 Y HN 0.131 nan 8.280 nan 0.000 0.532 49 Q N 0.730 120.597 119.800 0.112 0.000 2.402 49 Q HA -0.199 4.141 4.340 0.001 0.000 0.370 49 Q C -0.704 175.337 176.000 0.069 0.000 1.334 49 Q CA 0.619 56.462 55.803 0.067 0.000 1.151 49 Q CB -1.177 27.593 28.738 0.053 0.000 1.324 49 Q HN 0.488 nan 8.270 nan 0.000 0.332 50 L N 0.210 121.474 121.223 0.069 0.000 2.399 50 L HA 0.364 4.705 4.340 0.001 0.000 0.265 50 L C 0.715 177.604 176.870 0.031 0.000 1.089 50 L CA -0.816 54.058 54.840 0.057 0.000 0.802 50 L CB 0.791 42.892 42.059 0.070 0.000 1.180 50 L HN 0.217 nan 8.230 nan 0.000 0.454 51 N N 1.837 120.551 118.700 0.025 0.000 3.091 51 N HA 0.477 5.218 4.740 0.001 0.000 0.255 51 N C -0.830 174.686 175.510 0.010 0.000 1.204 51 N CA -0.024 53.034 53.050 0.013 0.000 0.990 51 N CB 1.005 39.501 38.487 0.014 0.000 1.260 51 N HN 0.634 nan 8.380 nan 0.000 0.502 52 A N 0.158 122.977 122.820 -0.002 0.000 2.435 52 A HA 0.665 4.986 4.320 0.001 0.000 0.304 52 A C -0.124 177.417 177.584 -0.072 0.000 1.064 52 A CA -0.615 51.412 52.037 -0.016 0.000 0.727 52 A CB 0.958 19.963 19.000 0.008 0.000 1.284 52 A HN 0.200 nan 8.150 nan 0.000 0.415 53 T N 1.578 116.052 114.554 -0.133 0.000 2.794 53 T HA 0.405 4.756 4.350 0.001 0.000 0.296 53 T C -0.026 174.409 174.700 -0.442 0.000 0.949 53 T CA -0.008 61.903 62.100 -0.316 0.000 1.101 53 T CB 0.561 69.143 68.868 -0.477 0.000 0.905 53 T HN 0.454 nan 8.240 nan 0.000 0.516 54 V N 5.580 125.279 119.914 -0.359 0.000 2.339 54 V HA 0.236 4.357 4.120 0.001 0.000 0.261 54 V C -0.470 175.453 176.094 -0.285 0.000 1.058 54 V CA -0.802 61.350 62.300 -0.247 0.000 0.897 54 V CB -0.922 30.837 31.823 -0.107 0.000 1.052 54 V HN 0.712 nan 8.190 nan 0.000 0.480 55 Y N 6.447 126.761 120.300 0.023 0.000 2.301 55 Y HA 0.312 4.863 4.550 0.001 0.000 0.328 55 Y C -1.271 174.641 175.900 0.020 0.000 1.242 55 Y CA -2.210 55.902 58.100 0.021 0.000 1.323 55 Y CB 0.419 38.893 38.460 0.023 0.000 1.266 55 Y HN 0.402 nan 8.280 nan 0.000 0.527 56 P HA -0.011 nan 4.420 nan 0.000 0.227 56 P C -1.058 176.300 177.300 0.097 0.000 1.161 56 P CA 0.962 64.127 63.100 0.109 0.000 0.788 56 P CB 0.338 32.089 31.700 0.086 0.000 0.822 57 N N -2.946 115.823 118.700 0.114 0.000 2.961 57 N HA 0.075 4.816 4.740 0.001 0.000 0.245 57 N C 0.011 175.549 175.510 0.048 0.000 1.404 57 N CA -0.731 52.361 53.050 0.071 0.000 0.880 57 N CB -0.034 38.478 38.487 0.042 0.000 1.461 57 N HN -0.356 nan 8.380 nan 0.000 0.510 58 D N 0.252 120.674 120.400 0.036 0.000 2.133 58 D HA -0.235 4.406 4.640 0.001 0.000 0.195 58 D C 0.317 176.589 176.300 -0.046 0.000 0.997 58 D CA 1.871 55.877 54.000 0.011 0.000 0.840 58 D CB -0.679 40.136 40.800 0.024 0.000 0.947 58 D HN 0.712 nan 8.370 nan 0.000 0.452 59 D N 0.614 120.988 120.400 -0.043 0.000 2.104 59 D HA -0.149 4.491 4.640 0.001 0.000 0.194 59 D C 2.232 178.449 176.300 -0.139 0.000 0.994 59 D CA 2.367 56.327 54.000 -0.068 0.000 0.830 59 D CB -0.299 40.478 40.800 -0.038 0.000 0.959 59 D HN 0.367 nan 8.370 nan 0.000 0.452 60 S N -0.181 115.416 115.700 -0.172 0.000 2.453 60 S HA -0.053 4.417 4.470 0.001 0.000 0.231 60 S C 1.912 176.011 174.600 -0.835 0.000 1.005 60 S CA 0.195 58.206 58.200 -0.316 0.000 0.949 60 S CB -0.388 62.731 63.200 -0.136 0.000 0.774 60 S HN 0.267 nan 8.310 nan 0.000 0.510 61 L N 0.778 121.563 121.223 -0.729 0.000 2.068 61 L HA 0.212 4.552 4.340 0.001 0.000 0.204 61 L C 2.274 178.932 176.870 -0.354 0.000 1.076 61 L CA 1.012 55.388 54.840 -0.774 0.000 0.753 61 L CB -0.250 41.735 42.059 -0.122 0.000 0.910 61 L HN 0.267 nan 8.230 nan 0.000 0.439 62 L N -0.322 120.782 121.223 -0.198 0.000 2.191 62 L HA -0.163 4.178 4.340 0.001 0.000 0.212 62 L C 2.759 179.555 176.870 -0.124 0.000 1.103 62 L CA 0.773 55.547 54.840 -0.111 0.000 0.769 62 L CB -0.948 41.071 42.059 -0.067 0.000 0.908 62 L HN 0.356 nan 8.230 nan 0.000 0.438 63 A N -0.284 122.428 122.820 -0.179 0.000 1.859 63 A HA -0.236 4.085 4.320 0.001 0.000 0.217 63 A C 1.147 178.660 177.584 -0.117 0.000 1.198 63 A CA 1.201 53.151 52.037 -0.144 0.000 0.629 63 A CB -0.621 18.279 19.000 -0.167 0.000 0.830 63 A HN 0.389 nan 8.150 nan 0.000 0.446 64 D N 0.135 120.434 120.400 -0.168 0.000 2.648 64 D HA -0.038 4.603 4.640 0.001 0.000 0.229 64 D C 0.551 176.845 176.300 -0.010 0.000 1.119 64 D CA 0.584 54.559 54.000 -0.042 0.000 0.850 64 D CB 0.372 41.203 40.800 0.051 0.000 1.169 64 D HN 0.519 nan 8.370 nan 0.000 0.489 65 E N 2.419 122.627 120.200 0.013 0.000 2.481 65 E HA -0.026 4.325 4.350 0.001 0.000 0.198 65 E C 1.068 177.683 176.600 0.026 0.000 1.027 65 E CA -0.192 56.213 56.400 0.009 0.000 0.900 65 E CB 0.228 29.929 29.700 0.003 0.000 0.993 65 E HN 0.428 nan 8.360 nan 0.000 0.482 66 N N 0.816 119.544 118.700 0.047 0.000 2.043 66 N HA -0.128 4.612 4.740 0.001 0.000 0.193 66 N C 0.770 176.314 175.510 0.057 0.000 1.037 66 N CA 1.059 54.142 53.050 0.056 0.000 0.851 66 N CB 0.068 38.602 38.487 0.078 0.000 1.027 66 N HN 0.041 nan 8.380 nan 0.000 0.422 67 V N 0.526 120.481 119.914 0.067 0.000 2.508 67 V HA 0.214 4.335 4.120 0.001 0.000 0.281 67 V C -0.352 175.775 176.094 0.055 0.000 1.041 67 V CA -0.233 62.111 62.300 0.074 0.000 1.016 67 V CB 1.190 33.068 31.823 0.092 0.000 0.984 67 V HN 0.270 nan 8.190 nan 0.000 0.478 68 D N 3.694 124.141 120.400 0.077 0.000 2.433 68 D HA 0.536 5.177 4.640 0.001 0.000 0.211 68 D C 0.361 176.758 176.300 0.162 0.000 1.114 68 D CA 0.721 54.764 54.000 0.071 0.000 0.837 68 D CB 0.640 41.492 40.800 0.087 0.000 0.984 68 D HN 1.057 nan 8.370 nan 0.000 0.505 69 A N 0.489 123.427 122.820 0.197 0.000 2.517 69 A HA 0.619 4.940 4.320 0.001 0.000 0.297 69 A C -1.042 176.699 177.584 0.262 0.000 1.050 69 A CA -0.818 51.407 52.037 0.313 0.000 0.694 69 A CB 1.668 20.897 19.000 0.382 0.000 1.277 69 A HN 0.336 nan 8.150 nan 0.000 0.400 70 V N 0.101 120.176 119.914 0.267 0.000 2.555 70 V HA 0.824 4.944 4.120 0.001 0.000 0.302 70 V C -0.930 175.247 176.094 0.139 0.000 1.038 70 V CA -0.999 61.404 62.300 0.173 0.000 0.887 70 V CB 1.236 33.126 31.823 0.111 0.000 0.991 70 V HN 0.646 nan 8.190 nan 0.000 0.434 71 L N 5.128 126.405 121.223 0.089 0.000 2.281 71 L HA 0.471 4.812 4.340 0.001 0.000 0.285 71 L C 0.198 177.082 176.870 0.023 0.000 1.074 71 L CA -0.107 54.767 54.840 0.056 0.000 0.817 71 L CB 1.411 43.501 42.059 0.051 0.000 1.168 71 L HN 0.637 nan 8.230 nan 0.000 0.434 72 V N 3.125 122.995 119.914 -0.074 0.000 2.320 72 V HA 0.328 4.449 4.120 0.001 0.000 0.265 72 V C 0.628 176.603 176.094 -0.199 0.000 1.048 72 V CA -0.241 61.971 62.300 -0.147 0.000 0.865 72 V CB 0.600 32.262 31.823 -0.268 0.000 1.043 72 V HN 0.916 nan 8.190 nan 0.000 0.474 73 T N -0.420 114.126 114.554 -0.013 0.000 3.533 73 T HA 0.284 4.634 4.350 0.001 0.000 0.275 73 T C 0.271 175.080 174.700 0.182 0.000 1.000 73 T CA -0.234 61.921 62.100 0.091 0.000 1.015 73 T CB 0.145 69.117 68.868 0.172 0.000 1.153 73 T HN 0.600 nan 8.240 nan 0.000 0.504 74 S N -0.079 115.765 115.700 0.240 0.000 2.687 74 S HA 0.610 5.081 4.470 0.001 0.000 0.283 74 S C -0.170 174.645 174.600 0.358 0.000 1.170 74 S CA -1.081 57.296 58.200 0.294 0.000 1.008 74 S CB 0.556 63.913 63.200 0.262 0.000 1.026 74 S HN 0.543 nan 8.310 nan 0.000 0.541 75 W N 1.974 123.321 121.300 0.078 0.000 2.651 75 W HA 0.189 4.850 4.660 0.001 0.000 0.329 75 W C 1.429 177.850 176.519 -0.163 0.000 1.077 75 W CA 1.163 58.498 57.345 -0.016 0.000 1.270 75 W CB -0.214 29.238 29.460 -0.012 0.000 1.138 75 W HN 1.004 nan 8.180 nan 0.000 0.558 76 G N 4.875 113.210 108.800 -0.775 0.000 2.599 76 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 76 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 76 G C -0.972 173.426 174.900 -0.836 0.000 1.193 76 G CA 1.357 45.887 45.100 -0.950 0.000 0.778 76 G HN 0.506 nan 8.290 nan 0.000 0.589 77 P HA 0.256 nan 4.420 nan 0.000 0.245 77 P C 1.300 178.513 177.300 -0.144 0.000 1.212 77 P CA 0.941 63.791 63.100 -0.416 0.000 0.774 77 P CB 0.308 31.743 31.700 -0.442 0.000 0.999 78 A N -1.685 121.099 122.820 -0.061 0.000 2.123 78 A HA -0.081 4.240 4.320 0.001 0.000 0.214 78 A C 1.761 179.445 177.584 0.166 0.000 1.152 78 A CA 0.657 52.773 52.037 0.132 0.000 0.728 78 A CB -1.229 17.923 19.000 0.254 0.000 0.814 78 A HN 0.238 nan 8.150 nan 0.000 0.464 79 H N -0.631 118.423 119.070 -0.028 0.000 2.256 79 H HA -0.160 4.396 4.556 0.001 0.000 0.299 79 H C 2.145 177.455 175.328 -0.030 0.000 1.071 79 H CA 1.302 57.325 56.048 -0.041 0.000 1.280 79 H CB -0.013 29.696 29.762 -0.089 0.000 1.370 79 H HN 0.635 nan 8.280 nan 0.000 0.490 80 E N 0.875 121.137 120.200 0.103 0.000 2.114 80 E HA -0.262 4.089 4.350 0.001 0.000 0.199 80 E C 2.456 179.083 176.600 0.046 0.000 1.008 80 E CA 1.425 57.855 56.400 0.050 0.000 0.810 80 E CB -0.072 29.642 29.700 0.024 0.000 0.739 80 E HN 0.287 nan 8.360 nan 0.000 0.456 81 S N -0.237 115.494 115.700 0.053 0.000 2.354 81 S HA -0.187 4.283 4.470 0.001 0.000 0.219 81 S C 2.179 176.804 174.600 0.042 0.000 1.035 81 S CA 2.141 60.369 58.200 0.047 0.000 1.037 81 S CB -0.468 62.767 63.200 0.057 0.000 0.956 81 S HN 0.333 nan 8.310 nan 0.000 0.428 82 S N 0.774 116.505 115.700 0.052 0.000 2.368 82 S HA -0.038 4.433 4.470 0.001 0.000 0.225 82 S C 1.967 176.579 174.600 0.019 0.000 1.030 82 S CA 1.267 59.489 58.200 0.037 0.000 0.999 82 S CB -0.656 62.571 63.200 0.044 0.000 0.844 82 S HN 0.420 nan 8.310 nan 0.000 0.459 83 V N 2.282 122.204 119.914 0.012 0.000 2.261 83 V HA -0.167 3.954 4.120 0.001 0.000 0.246 83 V C 2.251 178.358 176.094 0.022 0.000 1.047 83 V CA 1.562 63.866 62.300 0.006 0.000 1.015 83 V CB -0.728 31.090 31.823 -0.007 0.000 0.642 83 V HN 0.416 nan 8.190 nan 0.000 0.446 84 L N -0.521 120.717 121.223 0.026 0.000 2.043 84 L HA -0.267 4.074 4.340 0.001 0.000 0.212 84 L C 2.656 179.536 176.870 0.018 0.000 1.075 84 L CA 1.880 56.736 54.840 0.026 0.000 0.752 84 L CB -0.602 41.471 42.059 0.025 0.000 0.891 84 L HN 0.357 nan 8.230 nan 0.000 0.432 85 K N -0.081 120.327 120.400 0.014 0.000 1.991 85 K HA -0.180 4.141 4.320 0.001 0.000 0.212 85 K C 2.114 178.715 176.600 0.001 0.000 1.049 85 K CA 1.575 57.865 56.287 0.005 0.000 0.932 85 K CB -0.383 32.120 32.500 0.004 0.000 0.717 85 K HN 0.284 nan 8.250 nan 0.000 0.441 86 A N 1.301 124.126 122.820 0.007 0.000 2.125 86 A HA -0.107 4.214 4.320 0.001 0.000 0.219 86 A C 2.007 179.595 177.584 0.008 0.000 1.156 86 A CA 1.116 53.158 52.037 0.008 0.000 0.671 86 A CB -0.654 18.361 19.000 0.025 0.000 0.794 86 A HN 0.214 nan 8.150 nan 0.000 0.459 87 I N -1.080 119.500 120.570 0.017 0.000 2.333 87 I HA -0.194 3.976 4.170 0.001 0.000 0.246 87 I C 2.306 178.421 176.117 -0.003 0.000 1.106 87 I CA 1.309 62.621 61.300 0.020 0.000 1.411 87 I CB -0.324 37.701 38.000 0.042 0.000 1.082 87 I HN 0.267 nan 8.210 nan 0.000 0.420 88 K N 1.355 121.751 120.400 -0.006 0.000 2.103 88 K HA 0.010 4.330 4.320 0.001 0.000 0.204 88 K C 2.084 178.668 176.600 -0.028 0.000 1.052 88 K CA 1.218 57.495 56.287 -0.016 0.000 0.945 88 K CB -0.223 32.269 32.500 -0.012 0.000 0.722 88 K HN 0.215 nan 8.250 nan 0.000 0.443 89 A N 1.047 123.849 122.820 -0.029 0.000 2.259 89 A HA -0.155 4.166 4.320 0.001 0.000 0.212 89 A C 0.295 177.844 177.584 -0.058 0.000 1.178 89 A CA 0.768 52.780 52.037 -0.041 0.000 0.734 89 A CB -0.223 18.753 19.000 -0.040 0.000 0.774 89 A HN 0.333 nan 8.150 nan 0.000 0.481 90 Q N -1.555 118.207 119.800 -0.064 0.000 2.494 90 Q HA -0.163 4.178 4.340 0.001 0.000 0.266 90 Q C -0.527 175.364 176.000 -0.183 0.000 1.053 90 Q CA 1.187 56.926 55.803 -0.105 0.000 1.029 90 Q CB -1.395 27.285 28.738 -0.096 0.000 1.423 90 Q HN 0.718 nan 8.270 nan 0.000 0.516 91 K N -0.086 120.230 120.400 -0.141 0.000 2.177 91 K HA 0.454 4.775 4.320 0.001 0.000 0.238 91 K C 0.042 176.546 176.600 -0.161 0.000 1.015 91 K CA -0.577 55.612 56.287 -0.163 0.000 0.922 91 K CB 0.355 32.839 32.500 -0.028 0.000 1.127 91 K HN -0.057 nan 8.250 nan 0.000 0.469 92 Y N -0.074 120.287 120.300 0.103 0.000 2.327 92 Y HA 0.237 4.788 4.550 0.001 0.000 0.336 92 Y C 0.256 176.346 175.900 0.316 0.000 1.035 92 Y CA -0.683 57.526 58.100 0.181 0.000 1.165 92 Y CB 1.295 39.806 38.460 0.084 0.000 1.181 92 Y HN 0.114 nan 8.280 nan 0.000 0.494 93 V N 6.596 126.786 119.914 0.460 0.000 2.384 93 V HA 0.448 4.568 4.120 0.001 0.000 0.287 93 V C -1.395 174.813 176.094 0.189 0.000 1.020 93 V CA -0.945 61.518 62.300 0.272 0.000 0.850 93 V CB 0.724 32.615 31.823 0.115 0.000 0.987 93 V HN 0.574 nan 8.190 nan 0.000 0.436 94 F N 7.814 127.602 119.950 -0.270 0.000 2.391 94 F HA 0.597 5.125 4.527 0.001 0.000 0.359 94 F C -0.095 175.485 175.800 -0.368 0.000 1.122 94 F CA -0.504 57.133 58.000 -0.605 0.000 1.120 94 F CB 0.753 39.016 39.000 -1.229 0.000 1.142 94 F HN 0.648 nan 8.300 nan 0.000 0.483 95 C N 7.976 126.672 119.300 -1.007 0.000 2.298 95 C HA 0.441 4.902 4.460 0.001 0.000 0.323 95 C C 0.027 174.443 174.990 -0.956 0.000 1.284 95 C CA -0.599 57.935 59.018 -0.806 0.000 1.577 95 C CB -0.238 27.213 27.740 -0.482 0.000 2.249 95 C HN 0.808 nan 8.230 nan 0.000 0.497 96 E N 2.540 122.319 120.200 -0.703 0.000 2.404 96 E HA 0.130 4.481 4.350 0.001 0.000 0.261 96 E C 0.249 176.712 176.600 -0.229 0.000 1.074 96 E CA 0.188 56.370 56.400 -0.363 0.000 0.917 96 E CB 1.282 30.956 29.700 -0.044 0.000 0.965 96 E HN 0.756 nan 8.360 nan 0.000 0.433 97 V N 0.845 120.637 119.914 -0.204 0.000 2.740 97 V HA 0.240 4.360 4.120 0.001 0.000 0.303 97 V C -2.149 173.917 176.094 -0.047 0.000 1.054 97 V CA -1.293 60.877 62.300 -0.217 0.000 1.106 97 V CB 0.102 31.733 31.823 -0.319 0.000 0.957 97 V HN 0.472 nan 8.190 nan 0.000 0.486 98 P HA 0.309 nan 4.420 nan 0.000 0.278 98 P C 0.524 177.808 177.300 -0.027 0.000 1.258 98 P CA -0.747 62.281 63.100 -0.121 0.000 0.811 98 P CB 1.010 32.620 31.700 -0.150 0.000 1.063 99 L N 0.483 121.645 121.223 -0.101 0.000 1.994 99 L HA 0.126 4.467 4.340 0.001 0.000 0.208 99 L C 0.603 177.476 176.870 0.006 0.000 1.071 99 L CA 2.118 56.916 54.840 -0.069 0.000 0.745 99 L CB -1.266 40.753 42.059 -0.067 0.000 0.892 99 L HN 0.571 nan 8.230 nan 0.000 0.431 100 A N -3.204 119.604 122.820 -0.020 0.000 2.594 100 A HA 0.476 4.797 4.320 0.001 0.000 0.295 100 A C 0.781 178.317 177.584 -0.079 0.000 1.071 100 A CA 0.156 52.174 52.037 -0.032 0.000 0.685 100 A CB 0.293 19.290 19.000 -0.006 0.000 1.285 100 A HN 0.266 nan 8.150 nan 0.000 0.405 101 T N -1.453 113.032 114.554 -0.116 0.000 2.915 101 T HA 0.083 4.434 4.350 0.001 0.000 0.269 101 T C 0.883 175.525 174.700 -0.096 0.000 1.071 101 T CA 1.752 63.767 62.100 -0.141 0.000 1.132 101 T CB -0.786 67.967 68.868 -0.191 0.000 0.878 101 T HN 1.357 nan 8.240 nan 0.000 0.479 102 T N -1.307 113.210 114.554 -0.062 0.000 2.888 102 T HA 0.805 5.155 4.350 0.001 0.000 0.284 102 T C 1.442 176.137 174.700 -0.009 0.000 1.017 102 T CA -0.471 61.606 62.100 -0.038 0.000 1.022 102 T CB 1.829 70.682 68.868 -0.025 0.000 1.013 102 T HN 0.104 nan 8.240 nan 0.000 0.465 103 A N 1.815 124.634 122.820 -0.002 0.000 1.940 103 A HA -0.139 4.181 4.320 0.001 0.000 0.219 103 A C 2.277 179.939 177.584 0.130 0.000 1.176 103 A CA 1.641 53.707 52.037 0.049 0.000 0.631 103 A CB -0.729 18.281 19.000 0.015 0.000 0.814 103 A HN 0.981 nan 8.150 nan 0.000 0.446 104 E N -0.205 120.039 120.200 0.074 0.000 2.152 104 E HA -0.057 4.294 4.350 0.001 0.000 0.192 104 E C 1.971 178.594 176.600 0.039 0.000 0.983 104 E CA 1.190 57.625 56.400 0.058 0.000 0.818 104 E CB -0.991 28.730 29.700 0.036 0.000 0.758 104 E HN 0.414 nan 8.360 nan 0.000 0.467 105 G N 1.239 110.057 108.800 0.031 0.000 2.450 105 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 105 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 105 G C 1.708 176.628 174.900 0.034 0.000 1.130 105 G CA 1.057 46.170 45.100 0.023 0.000 0.760 105 G HN 0.395 nan 8.290 nan 0.000 0.557 106 C N -0.346 118.988 119.300 0.056 0.000 2.440 106 C HA 0.087 4.548 4.460 0.001 0.000 0.278 106 C C 2.719 177.734 174.990 0.042 0.000 1.295 106 C CA 1.088 60.150 59.018 0.073 0.000 1.738 106 C CB -0.485 27.337 27.740 0.137 0.000 1.987 106 C HN 0.473 nan 8.230 nan 0.000 0.492 107 M N 0.984 120.582 119.600 -0.002 0.000 2.175 107 M HA -0.062 4.418 4.480 0.001 0.000 0.264 107 M C 2.254 178.552 176.300 -0.005 0.000 1.063 107 M CA 1.526 56.771 55.300 -0.092 0.000 1.119 107 M CB -0.753 31.771 32.600 -0.126 0.000 1.377 107 M HN 0.257 nan 8.290 nan 0.000 0.415 108 R N -0.540 119.969 120.500 0.015 0.000 2.096 108 R HA -0.083 4.257 4.340 0.001 0.000 0.235 108 R C 2.136 178.462 176.300 0.044 0.000 1.127 108 R CA 1.653 57.769 56.100 0.026 0.000 0.968 108 R CB -0.595 29.718 30.300 0.022 0.000 0.861 108 R HN 0.426 nan 8.270 nan 0.000 0.440 109 I N 0.283 120.887 120.570 0.056 0.000 2.353 109 I HA -0.191 3.980 4.170 0.001 0.000 0.248 109 I C 2.221 178.417 176.117 0.130 0.000 1.119 109 I CA 0.838 62.185 61.300 0.079 0.000 1.417 109 I CB -0.238 37.805 38.000 0.072 0.000 1.078 109 I HN -0.040 nan 8.210 nan 0.000 0.421 110 V N 1.068 121.073 119.914 0.151 0.000 2.261 110 V HA -0.288 3.833 4.120 0.001 0.000 0.246 110 V C 2.360 178.585 176.094 0.220 0.000 1.047 110 V CA 1.971 64.427 62.300 0.260 0.000 1.015 110 V CB -0.720 31.272 31.823 0.283 0.000 0.642 110 V HN 0.403 nan 8.190 nan 0.000 0.446 111 E N -0.334 119.940 120.200 0.123 0.000 2.085 111 E HA -0.226 4.125 4.350 0.001 0.000 0.194 111 E C 2.372 178.997 176.600 0.042 0.000 0.994 111 E CA 1.375 57.816 56.400 0.067 0.000 0.801 111 E CB -0.130 29.590 29.700 0.034 0.000 0.743 111 E HN 0.547 nan 8.360 nan 0.000 0.453 112 E N 0.516 120.747 120.200 0.052 0.000 2.058 112 E HA -0.239 4.112 4.350 0.001 0.000 0.194 112 E C 1.992 178.615 176.600 0.038 0.000 0.997 112 E CA 1.016 57.436 56.400 0.034 0.000 0.801 112 E CB -0.241 29.483 29.700 0.040 0.000 0.746 112 E HN 0.378 nan 8.360 nan 0.000 0.450 113 E N 0.514 120.781 120.200 0.111 0.000 2.153 113 E HA -0.150 4.200 4.350 0.001 0.000 0.194 113 E C 2.232 178.865 176.600 0.056 0.000 0.988 113 E CA 0.605 57.106 56.400 0.170 0.000 0.811 113 E CB -0.086 29.808 29.700 0.323 0.000 0.746 113 E HN 0.200 nan 8.360 nan 0.000 0.466 114 I N 0.865 121.406 120.570 -0.048 0.000 2.179 114 I HA -0.314 3.857 4.170 0.001 0.000 0.242 114 I C 2.390 178.177 176.117 -0.551 0.000 1.088 114 I CA 1.354 62.340 61.300 -0.522 0.000 1.357 114 I CB -0.203 37.663 38.000 -0.223 0.000 1.051 114 I HN 0.089 nan 8.210 nan 0.000 0.409 115 K N 0.478 120.725 120.400 -0.257 0.000 1.978 115 K HA -0.154 4.167 4.320 0.001 0.000 0.214 115 K C 1.776 178.262 176.600 -0.191 0.000 1.049 115 K CA 1.493 57.663 56.287 -0.195 0.000 0.939 115 K CB -0.526 31.911 32.500 -0.105 0.000 0.721 115 K HN 0.094 nan 8.250 nan 0.000 0.441 116 V N 0.696 120.534 119.914 -0.126 0.000 3.244 116 V HA -0.168 3.953 4.120 0.001 0.000 0.273 116 V C 1.634 177.682 176.094 -0.077 0.000 1.180 116 V CA 1.612 63.867 62.300 -0.075 0.000 1.182 116 V CB -1.427 30.384 31.823 -0.019 0.000 0.796 116 V HN 0.754 nan 8.190 nan 0.000 0.543 117 G N 0.848 109.529 108.800 -0.199 0.000 2.377 117 G HA2 -0.349 3.611 3.960 0.001 0.000 0.250 117 G HA3 -0.349 3.611 3.960 0.001 0.000 0.250 117 G C 0.341 175.286 174.900 0.074 0.000 1.039 117 G CA 0.761 45.760 45.100 -0.169 0.000 0.625 117 G HN 0.785 nan 8.290 nan 0.000 0.526 118 K N -0.496 120.021 120.400 0.194 0.000 2.482 118 K HA 0.755 5.076 4.320 0.001 0.000 0.257 118 K C -0.360 176.434 176.600 0.324 0.000 0.969 118 K CA -1.245 55.220 56.287 0.296 0.000 0.842 118 K CB 1.567 34.172 32.500 0.174 0.000 1.359 118 K HN 0.112 nan 8.250 nan 0.000 0.441 119 R N 1.688 122.318 120.500 0.217 0.000 2.351 119 R HA 0.122 4.463 4.340 0.001 0.000 0.318 119 R C 0.158 176.614 176.300 0.262 0.000 1.055 119 R CA 0.130 56.339 56.100 0.180 0.000 0.968 119 R CB 0.040 30.381 30.300 0.068 0.000 0.974 119 R HN 0.562 nan 8.270 nan 0.000 0.439 120 L N 2.221 123.620 121.223 0.293 0.000 2.817 120 L HA 0.249 4.590 4.340 0.001 0.000 0.248 120 L C -0.186 176.901 176.870 0.362 0.000 1.133 120 L CA -0.186 54.891 54.840 0.396 0.000 0.935 120 L CB 0.714 42.927 42.059 0.257 0.000 1.266 120 L HN 0.227 nan 8.230 nan 0.000 0.535 121 V N 1.270 121.349 119.914 0.274 0.000 2.350 121 V HA 0.300 4.421 4.120 0.001 0.000 0.276 121 V C -0.314 175.899 176.094 0.199 0.000 1.028 121 V CA -0.222 62.205 62.300 0.212 0.000 0.860 121 V CB 1.435 33.356 31.823 0.163 0.000 0.990 121 V HN 0.215 nan 8.190 nan 0.000 0.453 122 Q N 3.770 123.674 119.800 0.172 0.000 2.325 122 Q HA 0.560 4.900 4.340 0.001 0.000 0.270 122 Q C -1.321 174.592 176.000 -0.144 0.000 1.020 122 Q CA -0.515 55.372 55.803 0.140 0.000 0.785 122 Q CB 2.230 31.188 28.738 0.368 0.000 1.259 122 Q HN 0.606 nan 8.270 nan 0.000 0.452 123 V N 2.428 122.254 119.914 -0.146 0.000 2.546 123 V HA 0.295 4.416 4.120 0.001 0.000 0.284 123 V C 1.086 176.948 176.094 -0.387 0.000 1.050 123 V CA -0.185 61.886 62.300 -0.382 0.000 0.981 123 V CB 1.440 33.063 31.823 -0.334 0.000 0.990 123 V HN 0.965 nan 8.190 nan 0.000 0.474 124 G N 3.610 112.031 108.800 -0.632 0.000 3.392 124 G HA2 0.101 4.062 3.960 0.001 0.000 0.247 124 G HA3 0.101 4.062 3.960 0.001 0.000 0.247 124 G C -0.021 174.893 174.900 0.022 0.000 1.161 124 G CA -0.157 44.818 45.100 -0.208 0.000 1.739 124 G HN 0.483 nan 8.290 nan 0.000 0.619 125 F N 2.127 122.130 119.950 0.089 0.000 2.619 125 F HA 0.153 4.681 4.527 0.001 0.000 0.350 125 F C 1.922 177.727 175.800 0.009 0.000 1.259 125 F CA -1.352 56.686 58.000 0.064 0.000 1.204 125 F CB 0.760 39.727 39.000 -0.053 0.000 1.556 125 F HN 0.275 nan 8.300 nan 0.000 0.650 126 M N 0.554 120.293 119.600 0.232 0.000 2.374 126 M HA -0.089 4.392 4.480 0.001 0.000 0.264 126 M C 1.655 177.896 176.300 -0.098 0.000 1.067 126 M CA 1.404 56.795 55.300 0.152 0.000 1.103 126 M CB -1.060 31.605 32.600 0.108 0.000 1.402 126 M HN 0.378 nan 8.290 nan 0.000 0.444 127 R N 1.040 121.345 120.500 -0.324 0.000 2.185 127 R HA -0.086 4.255 4.340 0.001 0.000 0.247 127 R C 2.136 178.261 176.300 -0.291 0.000 1.159 127 R CA 1.630 57.455 56.100 -0.459 0.000 0.988 127 R CB -0.502 29.393 30.300 -0.676 0.000 0.871 127 R HN 0.577 nan 8.270 nan 0.000 0.458 128 R N -0.644 119.584 120.500 -0.454 0.000 2.328 128 R HA -0.105 4.236 4.340 0.001 0.000 0.207 128 R C 0.589 176.561 176.300 -0.548 0.000 1.056 128 R CA 0.859 56.507 56.100 -0.754 0.000 1.016 128 R CB 0.118 29.537 30.300 -1.469 0.000 0.872 128 R HN 0.340 nan 8.270 nan 0.000 0.471 129 Y N -0.715 119.575 120.300 -0.016 0.000 2.500 129 Y HA 0.158 4.709 4.550 0.001 0.000 0.246 129 Y C 0.137 176.113 175.900 0.127 0.000 1.146 129 Y CA -1.260 56.874 58.100 0.057 0.000 1.230 129 Y CB 0.283 38.762 38.460 0.032 0.000 1.214 129 Y HN -0.040 nan 8.280 nan 0.000 0.526 130 D N -0.056 120.520 120.400 0.292 0.000 2.350 130 D HA 0.053 4.694 4.640 0.001 0.000 0.249 130 D C 1.342 177.818 176.300 0.293 0.000 1.119 130 D CA 0.557 54.767 54.000 0.350 0.000 0.886 130 D CB 1.226 42.380 40.800 0.591 0.000 1.195 130 D HN 0.149 nan 8.370 nan 0.000 0.437 131 S N 2.159 117.980 115.700 0.202 0.000 2.383 131 S HA -0.092 4.379 4.470 0.001 0.000 0.227 131 S C 2.128 176.799 174.600 0.117 0.000 1.026 131 S CA 0.632 58.919 58.200 0.145 0.000 0.981 131 S CB -0.791 62.466 63.200 0.094 0.000 0.818 131 S HN 0.618 nan 8.310 nan 0.000 0.472 132 G N 1.009 109.863 108.800 0.090 0.000 2.586 132 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 132 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 132 G C 1.199 176.101 174.900 0.004 0.000 1.216 132 G CA 1.186 46.284 45.100 -0.004 0.000 0.786 132 G HN 0.578 nan 8.290 nan 0.000 0.583 133 Y N 0.497 120.884 120.300 0.146 0.000 2.333 133 Y HA -0.057 4.494 4.550 0.001 0.000 0.290 133 Y C 3.022 179.015 175.900 0.155 0.000 1.144 133 Y CA 0.815 59.014 58.100 0.165 0.000 1.228 133 Y CB -0.247 38.361 38.460 0.247 0.000 0.985 133 Y HN 0.062 nan 8.280 nan 0.000 0.542 134 V N -0.434 119.660 119.914 0.299 0.000 2.453 134 V HA -0.288 3.833 4.120 0.001 0.000 0.247 134 V C 2.007 178.159 176.094 0.096 0.000 1.048 134 V CA 1.771 64.204 62.300 0.221 0.000 1.049 134 V CB -0.613 31.335 31.823 0.208 0.000 0.672 134 V HN 0.393 nan 8.190 nan 0.000 0.457 135 Q N -0.249 119.591 119.800 0.067 0.000 2.084 135 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 135 Q C 2.332 178.321 176.000 -0.017 0.000 0.978 135 Q CA 1.562 57.376 55.803 0.017 0.000 0.844 135 Q CB -0.278 28.464 28.738 0.006 0.000 0.898 135 Q HN 0.529 nan 8.270 nan 0.000 0.426 136 L N 0.641 121.850 121.223 -0.024 0.000 1.989 136 L HA -0.267 4.073 4.340 0.001 0.000 0.211 136 L C 2.505 179.314 176.870 -0.102 0.000 1.071 136 L CA 1.349 56.156 54.840 -0.055 0.000 0.749 136 L CB -0.454 41.580 42.059 -0.042 0.000 0.890 136 L HN 0.136 nan 8.230 nan 0.000 0.431 137 K N 0.665 120.981 120.400 -0.140 0.000 2.020 137 K HA -0.276 4.044 4.320 0.001 0.000 0.212 137 K C 1.917 178.396 176.600 -0.202 0.000 1.050 137 K CA 1.989 58.095 56.287 -0.301 0.000 0.929 137 K CB -0.314 31.912 32.500 -0.455 0.000 0.714 137 K HN 0.199 nan 8.250 nan 0.000 0.443 138 E N -0.355 119.781 120.200 -0.105 0.000 2.065 138 E HA -0.254 4.096 4.350 0.001 0.000 0.201 138 E C 1.758 178.308 176.600 -0.084 0.000 1.016 138 E CA 2.113 58.471 56.400 -0.070 0.000 0.818 138 E CB -0.552 29.134 29.700 -0.024 0.000 0.749 138 E HN 0.402 nan 8.360 nan 0.000 0.453 139 A N 0.322 123.096 122.820 -0.077 0.000 1.883 139 A HA -0.171 4.150 4.320 0.001 0.000 0.217 139 A C 2.336 179.854 177.584 -0.109 0.000 1.186 139 A CA 1.621 53.615 52.037 -0.070 0.000 0.624 139 A CB -0.835 18.133 19.000 -0.054 0.000 0.822 139 A HN 0.358 nan 8.150 nan 0.000 0.444 140 L N -0.589 120.546 121.223 -0.146 0.000 2.083 140 L HA -0.191 4.149 4.340 0.001 0.000 0.209 140 L C 1.881 178.569 176.870 -0.303 0.000 1.083 140 L CA 1.371 56.095 54.840 -0.194 0.000 0.752 140 L CB -0.554 41.384 42.059 -0.201 0.000 0.899 140 L HN 0.303 nan 8.230 nan 0.000 0.433 141 D N -0.374 119.861 120.400 -0.275 0.000 2.264 141 D HA -0.119 4.522 4.640 0.001 0.000 0.208 141 D C 1.589 177.701 176.300 -0.315 0.000 0.966 141 D CA 0.841 54.662 54.000 -0.298 0.000 0.864 141 D CB -0.080 40.614 40.800 -0.178 0.000 0.933 141 D HN 0.243 nan 8.370 nan 0.000 0.499 142 N N 0.027 118.607 118.700 -0.199 0.000 2.280 142 N HA -0.036 4.705 4.740 0.001 0.000 0.192 142 N C -0.229 175.322 175.510 0.068 0.000 1.109 142 N CA 0.081 53.111 53.050 -0.034 0.000 0.855 142 N CB 0.265 38.750 38.487 -0.003 0.000 0.974 142 N HN 0.297 nan 8.380 nan 0.000 0.482 143 H N -1.709 117.343 119.070 -0.030 0.000 2.992 143 H HA -0.129 4.428 4.556 0.001 0.000 0.266 143 H C 1.479 176.794 175.328 -0.021 0.000 1.200 143 H CA 0.473 56.505 56.048 -0.026 0.000 1.135 143 H CB -1.766 27.984 29.762 -0.020 0.000 1.282 143 H HN -0.009 nan 8.280 nan 0.000 0.351 144 V N 1.444 121.385 119.914 0.045 0.000 2.250 144 V HA -0.273 3.848 4.120 0.001 0.000 0.250 144 V C 2.515 178.624 176.094 0.025 0.000 1.060 144 V CA 2.667 64.984 62.300 0.028 0.000 1.030 144 V CB -0.418 31.405 31.823 -0.000 0.000 0.643 144 V HN 0.655 nan 8.190 nan 0.000 0.445 145 I N -2.046 118.532 120.570 0.013 0.000 3.861 145 I HA 0.564 4.735 4.170 0.001 0.000 0.329 145 I C 1.020 177.151 176.117 0.023 0.000 1.321 145 I CA 0.465 61.772 61.300 0.012 0.000 1.126 145 I CB -0.585 37.414 38.000 -0.001 0.000 1.018 145 I HN 0.360 nan 8.210 nan 0.000 0.407 146 G N 2.139 110.968 108.800 0.049 0.000 2.552 146 G HA2 -0.253 3.708 3.960 0.001 0.000 0.265 146 G HA3 -0.253 3.708 3.960 0.001 0.000 0.265 146 G C -0.350 174.581 174.900 0.052 0.000 1.234 146 G CA -0.108 45.031 45.100 0.065 0.000 0.944 146 G HN 0.513 nan 8.290 nan 0.000 0.568 147 E N 2.247 122.473 120.200 0.042 0.000 2.257 147 E HA 0.309 4.660 4.350 0.001 0.000 0.278 147 E C -2.070 174.535 176.600 0.008 0.000 1.049 147 E CA -1.263 55.154 56.400 0.028 0.000 0.876 147 E CB 0.912 30.628 29.700 0.026 0.000 1.035 147 E HN 0.154 nan 8.360 nan 0.000 0.419 148 P HA 0.001 nan 4.420 nan 0.000 0.265 148 P C 0.226 177.520 177.300 -0.011 0.000 1.193 148 P CA 0.392 63.484 63.100 -0.014 0.000 0.765 148 P CB 0.609 32.294 31.700 -0.025 0.000 0.823 149 L N 1.221 122.434 121.223 -0.017 0.000 2.694 149 L HA 0.352 4.693 4.340 0.001 0.000 0.228 149 L C 0.837 177.682 176.870 -0.041 0.000 1.048 149 L CA 0.451 55.281 54.840 -0.017 0.000 0.887 149 L CB 0.013 42.068 42.059 -0.007 0.000 1.265 149 L HN 0.330 nan 8.230 nan 0.000 0.492 150 M N -0.138 119.420 119.600 -0.071 0.000 2.575 150 M HA 0.531 5.011 4.480 0.001 0.000 0.284 150 M C -1.557 174.613 176.300 -0.218 0.000 1.253 150 M CA -0.274 54.931 55.300 -0.158 0.000 0.861 150 M CB 3.697 36.176 32.600 -0.201 0.000 1.733 150 M HN -0.150 nan 8.290 nan 0.000 0.462 151 I N 1.109 121.489 120.570 -0.316 0.000 2.569 151 I HA 0.395 4.566 4.170 0.001 0.000 0.290 151 I C -1.229 174.665 176.117 -0.372 0.000 1.088 151 I CA -0.763 60.387 61.300 -0.250 0.000 1.047 151 I CB 1.952 39.901 38.000 -0.085 0.000 1.237 151 I HN 0.597 nan 8.210 nan 0.000 0.421 152 H N 4.856 123.936 119.070 0.016 0.000 2.529 152 H HA 0.652 5.209 4.556 0.001 0.000 0.348 152 H C -0.802 174.542 175.328 0.026 0.000 1.079 152 H CA -0.589 55.467 56.048 0.014 0.000 1.198 152 H CB 2.156 31.923 29.762 0.008 0.000 1.521 152 H HN 0.808 nan 8.280 nan 0.000 0.514 153 C N 0.935 120.317 119.300 0.138 0.000 3.311 153 C HA 0.954 5.415 4.460 0.001 0.000 0.325 153 C C -0.777 174.275 174.990 0.103 0.000 1.352 153 C CA -0.902 58.184 59.018 0.112 0.000 1.308 153 C CB 1.017 28.826 27.740 0.114 0.000 1.619 153 C HN 1.012 nan 8.230 nan 0.000 0.469 154 A N 0.134 123.014 122.820 0.101 0.000 2.520 154 A HA 0.831 5.152 4.320 0.001 0.000 0.298 154 A C -1.467 176.182 177.584 0.108 0.000 1.051 154 A CA -0.217 51.882 52.037 0.103 0.000 0.690 154 A CB 1.090 20.143 19.000 0.089 0.000 1.281 154 A HN 1.354 nan 8.150 nan 0.000 0.402 155 H N 1.513 120.593 119.070 0.016 0.000 2.860 155 H HA 0.597 5.154 4.556 0.001 0.000 0.312 155 H C -0.446 174.828 175.328 -0.091 0.000 0.995 155 H CA -0.501 55.523 56.048 -0.039 0.000 1.311 155 H CB 0.523 30.305 29.762 0.034 0.000 1.478 155 H HN 0.670 nan 8.280 nan 0.000 0.508 156 R N 3.727 124.184 120.500 -0.072 0.000 2.670 156 R HA 0.322 4.663 4.340 0.001 0.000 0.289 156 R C -1.107 175.040 176.300 -0.254 0.000 0.965 156 R CA -1.081 54.934 56.100 -0.142 0.000 0.899 156 R CB 2.065 32.256 30.300 -0.182 0.000 1.173 156 R HN 0.572 nan 8.270 nan 0.000 0.456 157 N N 1.645 120.228 118.700 -0.195 0.000 2.235 157 N HA 0.335 5.076 4.740 0.001 0.000 0.293 157 N C -2.361 173.025 175.510 -0.206 0.000 1.083 157 N CA -1.734 51.286 53.050 -0.051 0.000 0.801 157 N CB 2.495 41.031 38.487 0.081 0.000 1.559 157 N HN 0.071 nan 8.380 nan 0.000 0.472 158 P HA -0.048 nan 4.420 nan 0.000 0.211 158 P C -0.227 176.977 177.300 -0.161 0.000 1.179 158 P CA 1.278 64.275 63.100 -0.173 0.000 0.910 158 P CB 0.150 31.806 31.700 -0.072 0.000 0.785 159 T N -2.394 112.101 114.554 -0.098 0.000 2.843 159 T HA 0.527 4.878 4.350 0.001 0.000 0.302 159 T C -1.420 173.224 174.700 -0.094 0.000 1.232 159 T CA -0.736 61.309 62.100 -0.093 0.000 1.009 159 T CB 1.013 69.854 68.868 -0.045 0.000 1.254 159 T HN -0.196 nan 8.240 nan 0.000 0.504 160 V N -0.157 119.692 119.914 -0.109 0.000 3.155 160 V HA 1.039 5.159 4.120 0.001 0.000 0.313 160 V C 0.778 176.877 176.094 0.008 0.000 1.162 160 V CA -0.632 61.601 62.300 -0.112 0.000 1.048 160 V CB 1.157 32.771 31.823 -0.348 0.000 1.092 160 V HN 1.026 nan 8.190 nan 0.000 0.447 161 G N -0.183 108.664 108.800 0.079 0.000 2.535 161 G HA2 0.370 4.331 3.960 0.001 0.000 0.282 161 G HA3 0.370 4.331 3.960 0.001 0.000 0.282 161 G C -0.066 174.940 174.900 0.176 0.000 1.350 161 G CA 0.226 45.398 45.100 0.120 0.000 1.039 161 G HN 0.829 nan 8.290 nan 0.000 0.509 162 D N -0.582 119.921 120.400 0.170 0.000 2.277 162 D HA -0.079 4.562 4.640 0.001 0.000 0.208 162 D C 1.799 178.234 176.300 0.226 0.000 0.962 162 D CA 0.921 55.059 54.000 0.229 0.000 0.865 162 D CB -0.125 40.762 40.800 0.144 0.000 0.939 162 D HN 0.472 nan 8.370 nan 0.000 0.510 163 N N -0.580 118.224 118.700 0.172 0.000 2.521 163 N HA -0.097 4.644 4.740 0.001 0.000 0.188 163 N C -0.386 175.223 175.510 0.165 0.000 1.146 163 N CA -0.026 53.099 53.050 0.125 0.000 0.893 163 N CB -0.470 38.080 38.487 0.105 0.000 0.975 163 N HN 0.221 nan 8.380 nan 0.000 0.451 164 Y N 1.799 122.192 120.300 0.155 0.000 2.367 164 Y HA 0.312 4.863 4.550 0.001 0.000 0.342 164 Y C 0.170 176.194 175.900 0.207 0.000 0.979 164 Y CA -0.875 57.302 58.100 0.129 0.000 1.161 164 Y CB 0.612 39.118 38.460 0.077 0.000 1.155 164 Y HN 0.090 nan 8.280 nan 0.000 0.503 165 T N 0.187 114.647 114.554 -0.157 0.000 2.940 165 T HA 0.197 4.548 4.350 0.001 0.000 0.288 165 T C 0.985 175.641 174.700 -0.072 0.000 1.033 165 T CA -0.537 61.570 62.100 0.012 0.000 1.033 165 T CB 1.603 70.451 68.868 -0.033 0.000 1.079 165 T HN 0.572 nan 8.240 nan 0.000 0.496 166 T N 1.357 115.949 114.554 0.063 0.000 2.869 166 T HA -0.137 4.213 4.350 0.001 0.000 0.270 166 T C 1.526 176.240 174.700 0.024 0.000 1.082 166 T CA 1.818 63.968 62.100 0.083 0.000 1.123 166 T CB -0.422 68.514 68.868 0.114 0.000 0.856 166 T HN 0.889 nan 8.240 nan 0.000 0.499 167 D N 0.417 120.785 120.400 -0.053 0.000 2.301 167 D HA 0.024 4.665 4.640 0.001 0.000 0.206 167 D C 1.920 178.131 176.300 -0.148 0.000 0.979 167 D CA 0.234 54.188 54.000 -0.076 0.000 0.874 167 D CB -0.443 40.311 40.800 -0.076 0.000 0.968 167 D HN 0.346 nan 8.370 nan 0.000 0.510 168 M N 0.912 120.342 119.600 -0.283 0.000 2.267 168 M HA -0.059 4.422 4.480 0.001 0.000 0.263 168 M C 2.407 178.574 176.300 -0.221 0.000 1.063 168 M CA 1.396 56.452 55.300 -0.407 0.000 1.090 168 M CB -0.232 31.824 32.600 -0.907 0.000 1.392 168 M HN 0.118 nan 8.290 nan 0.000 0.422 169 A N 0.204 122.975 122.820 -0.083 0.000 1.948 169 A HA -0.128 4.193 4.320 0.001 0.000 0.220 169 A C 1.973 179.538 177.584 -0.031 0.000 1.177 169 A CA 2.103 54.181 52.037 0.069 0.000 0.636 169 A CB -0.861 18.205 19.000 0.110 0.000 0.815 169 A HN 0.455 nan 8.150 nan 0.000 0.449 170 V N -4.141 115.733 119.914 -0.067 0.000 3.660 170 V HA 0.168 4.288 4.120 0.001 0.000 0.276 170 V C 1.733 177.766 176.094 -0.102 0.000 1.317 170 V CA 0.742 62.991 62.300 -0.085 0.000 1.097 170 V CB -0.011 31.761 31.823 -0.085 0.000 0.863 170 V HN 0.152 nan 8.190 nan 0.000 0.438 171 V N 0.249 120.093 119.914 -0.116 0.000 2.721 171 V HA 0.088 4.209 4.120 0.001 0.000 0.236 171 V C 2.106 178.114 176.094 -0.142 0.000 1.116 171 V CA 1.607 63.827 62.300 -0.133 0.000 1.148 171 V CB 0.219 31.951 31.823 -0.152 0.000 0.886 171 V HN 0.384 nan 8.190 nan 0.000 0.490 172 D N -0.257 120.058 120.400 -0.141 0.000 2.194 172 D HA -0.049 4.591 4.640 0.001 0.000 0.204 172 D C 1.958 178.208 176.300 -0.083 0.000 0.964 172 D CA 1.509 55.440 54.000 -0.116 0.000 0.846 172 D CB 0.204 40.946 40.800 -0.096 0.000 0.962 172 D HN 0.385 nan 8.370 nan 0.000 0.490 173 T N 0.458 114.963 114.554 -0.082 0.000 3.146 173 T HA 0.050 4.401 4.350 0.001 0.000 0.235 173 T C 1.688 176.305 174.700 -0.139 0.000 0.985 173 T CA -0.209 61.801 62.100 -0.150 0.000 1.265 173 T CB -0.214 68.525 68.868 -0.215 0.000 0.946 173 T HN -0.051 nan 8.240 nan 0.000 0.418 174 L N 2.225 123.380 121.223 -0.114 0.000 2.549 174 L HA 0.146 4.487 4.340 0.001 0.000 0.229 174 L C 2.170 179.020 176.870 -0.034 0.000 1.158 174 L CA 0.683 55.497 54.840 -0.043 0.000 0.842 174 L CB -0.454 41.569 42.059 -0.059 0.000 0.952 174 L HN 0.081 nan 8.230 nan 0.000 0.452 175 V N -0.513 119.345 119.914 -0.092 0.000 2.407 175 V HA -0.319 3.802 4.120 0.001 0.000 0.248 175 V C 2.469 178.472 176.094 -0.151 0.000 1.055 175 V CA 2.071 64.291 62.300 -0.133 0.000 1.049 175 V CB -0.577 31.145 31.823 -0.167 0.000 0.662 175 V HN 0.649 nan 8.190 nan 0.000 0.455 176 H N -0.123 118.989 119.070 0.070 0.000 2.353 176 H HA -0.128 4.429 4.556 0.001 0.000 0.300 176 H C 2.331 177.597 175.328 -0.104 0.000 1.090 176 H CA 1.966 58.013 56.048 -0.002 0.000 1.327 176 H CB -0.176 29.636 29.762 0.083 0.000 1.383 176 H HN 0.505 nan 8.280 nan 0.000 0.508 177 E N 0.868 121.143 120.200 0.125 0.000 2.058 177 E HA -0.110 4.240 4.350 0.001 0.000 0.194 177 E C 2.444 179.065 176.600 0.036 0.000 0.997 177 E CA 0.714 57.162 56.400 0.080 0.000 0.801 177 E CB -0.351 29.417 29.700 0.113 0.000 0.746 177 E HN 0.410 nan 8.360 nan 0.000 0.450 178 I N 0.786 121.354 120.570 -0.004 0.000 2.264 178 I HA -0.302 3.869 4.170 0.001 0.000 0.248 178 I C 2.059 178.258 176.117 0.136 0.000 1.111 178 I CA 1.569 62.898 61.300 0.048 0.000 1.382 178 I CB -0.241 37.737 38.000 -0.035 0.000 1.060 178 I HN 0.154 nan 8.210 nan 0.000 0.418 179 D N 0.285 120.569 120.400 -0.193 0.000 2.106 179 D HA -0.154 4.487 4.640 0.001 0.000 0.203 179 D C 2.183 178.362 176.300 -0.202 0.000 0.977 179 D CA 0.961 54.734 54.000 -0.379 0.000 0.844 179 D CB 0.006 39.966 40.800 -1.400 0.000 1.002 179 D HN 0.020 nan 8.370 nan 0.000 0.461 180 V N 0.310 120.098 119.914 -0.209 0.000 2.490 180 V HA -0.155 3.965 4.120 0.001 0.000 0.250 180 V C 2.325 178.458 176.094 0.064 0.000 1.061 180 V CA 1.334 63.574 62.300 -0.100 0.000 1.064 180 V CB -0.385 31.240 31.823 -0.331 0.000 0.670 180 V HN 0.309 nan 8.190 nan 0.000 0.461 181 L N 0.388 121.679 121.223 0.113 0.000 2.027 181 L HA -0.164 4.177 4.340 0.001 0.000 0.206 181 L C 2.685 179.658 176.870 0.172 0.000 1.074 181 L CA 2.105 57.052 54.840 0.178 0.000 0.745 181 L CB -1.024 41.168 42.059 0.221 0.000 0.898 181 L HN 0.608 nan 8.230 nan 0.000 0.433 182 H N -1.839 117.301 119.070 0.117 0.000 2.462 182 H HA -0.234 4.323 4.556 0.001 0.000 0.292 182 H C 2.045 177.368 175.328 -0.009 0.000 1.049 182 H CA 1.089 57.084 56.048 -0.088 0.000 1.334 182 H CB -0.799 28.628 29.762 -0.558 0.000 1.404 182 H HN 0.497 nan 8.280 nan 0.000 0.544 183 W N 2.219 123.056 121.300 -0.773 0.000 2.338 183 W HA -0.143 4.518 4.660 0.001 0.000 0.304 183 W C 2.102 178.477 176.519 -0.241 0.000 1.212 183 W CA 1.450 58.477 57.345 -0.530 0.000 1.264 183 W CB -0.804 28.389 29.460 -0.444 0.000 1.142 183 W HN 0.165 nan 8.180 nan 0.000 0.512 184 L N 0.174 121.196 121.223 -0.335 0.000 2.005 184 L HA -0.191 4.150 4.340 0.001 0.000 0.207 184 L C 2.476 179.155 176.870 -0.318 0.000 1.072 184 L CA 1.842 56.397 54.840 -0.475 0.000 0.744 184 L CB -1.010 40.929 42.059 -0.200 0.000 0.895 184 L HN -0.001 nan 8.230 nan 0.000 0.433 185 V N -3.682 116.137 119.914 -0.158 0.000 3.129 185 V HA 0.030 4.151 4.120 0.001 0.000 0.259 185 V C 0.797 176.837 176.094 -0.090 0.000 1.116 185 V CA 0.632 62.874 62.300 -0.098 0.000 1.127 185 V CB -1.060 30.751 31.823 -0.019 0.000 0.742 185 V HN 0.746 nan 8.190 nan 0.000 0.474 186 N N 0.978 119.617 118.700 -0.102 0.000 2.699 186 N HA -0.175 4.565 4.740 0.001 0.000 0.257 186 N C -0.874 174.630 175.510 -0.010 0.000 1.077 186 N CA 1.096 54.113 53.050 -0.055 0.000 0.702 186 N CB -1.429 37.016 38.487 -0.069 0.000 0.886 186 N HN 0.855 nan 8.380 nan 0.000 0.549 187 D N -0.333 120.069 120.400 0.004 0.000 2.609 187 D HA 0.365 5.006 4.640 0.001 0.000 0.239 187 D C -1.354 174.902 176.300 -0.074 0.000 1.229 187 D CA -0.403 53.595 54.000 -0.003 0.000 0.808 187 D CB 1.097 41.905 40.800 0.015 0.000 1.448 187 D HN 0.157 nan 8.370 nan 0.000 0.433 188 D N 0.848 121.196 120.400 -0.087 0.000 2.181 188 D HA 0.204 4.845 4.640 0.001 0.000 0.248 188 D C -0.118 176.104 176.300 -0.129 0.000 1.020 188 D CA -0.231 53.644 54.000 -0.207 0.000 0.891 188 D CB 0.729 41.476 40.800 -0.088 0.000 1.187 188 D HN 0.247 nan 8.370 nan 0.000 0.443 189 Y N 0.769 121.012 120.300 -0.095 0.000 2.480 189 Y HA 0.062 4.613 4.550 0.001 0.000 0.338 189 Y C 1.694 177.553 175.900 -0.068 0.000 1.220 189 Y CA -0.144 57.904 58.100 -0.086 0.000 1.430 189 Y CB 0.674 39.056 38.460 -0.130 0.000 1.311 189 Y HN 0.518 nan 8.280 nan 0.000 0.575 190 E N 0.292 120.565 120.200 0.122 0.000 2.474 190 E HA 0.170 4.520 4.350 0.001 0.000 0.215 190 E C -0.810 175.802 176.600 0.021 0.000 0.867 190 E CA 0.362 56.792 56.400 0.050 0.000 1.135 190 E CB 0.577 30.301 29.700 0.040 0.000 1.147 190 E HN 0.558 nan 8.360 nan 0.000 0.534 191 S N 0.022 115.725 115.700 0.005 0.000 2.560 191 S HA 0.451 4.922 4.470 0.001 0.000 0.283 191 S C -0.573 173.990 174.600 -0.062 0.000 1.141 191 S CA -0.610 57.575 58.200 -0.025 0.000 0.902 191 S CB 1.255 64.444 63.200 -0.018 0.000 1.104 191 S HN 0.228 nan 8.310 nan 0.000 0.454 192 V N -0.350 119.520 119.914 -0.073 0.000 3.096 192 V HA 0.907 5.028 4.120 0.001 0.000 0.319 192 V C -0.443 175.608 176.094 -0.071 0.000 1.082 192 V CA -0.594 61.648 62.300 -0.097 0.000 1.022 192 V CB 1.504 33.257 31.823 -0.116 0.000 1.103 192 V HN 1.244 nan 8.190 nan 0.000 0.455 193 Q N 1.064 120.818 119.800 -0.078 0.000 2.476 193 Q HA 0.459 4.799 4.340 0.001 0.000 0.236 193 Q C -2.053 173.899 176.000 -0.080 0.000 0.844 193 Q CA -0.428 55.339 55.803 -0.060 0.000 0.972 193 Q CB 2.150 30.861 28.738 -0.045 0.000 1.498 193 Q HN 0.829 nan 8.270 nan 0.000 0.454 194 V N 4.994 124.857 119.914 -0.085 0.000 2.732 194 V HA 0.489 4.610 4.120 0.001 0.000 0.297 194 V C 0.184 176.201 176.094 -0.128 0.000 1.060 194 V CA 0.033 62.240 62.300 -0.154 0.000 1.038 194 V CB 1.316 33.014 31.823 -0.208 0.000 1.003 194 V HN 0.674 nan 8.190 nan 0.000 0.481 195 I N 3.546 123.993 120.570 -0.205 0.000 2.548 195 I HA 0.354 4.525 4.170 0.001 0.000 0.287 195 I C -1.452 174.560 176.117 -0.176 0.000 1.103 195 I CA -0.502 60.736 61.300 -0.103 0.000 1.049 195 I CB 1.878 39.845 38.000 -0.056 0.000 1.232 195 I HN 0.487 nan 8.210 nan 0.000 0.429 196 Y N 6.342 126.629 120.300 -0.022 0.000 2.341 196 Y HA 0.438 4.988 4.550 0.001 0.000 0.340 196 Y C -1.924 173.955 175.900 -0.035 0.000 0.997 196 Y CA -1.766 56.318 58.100 -0.027 0.000 1.149 196 Y CB 0.602 39.049 38.460 -0.022 0.000 1.171 196 Y HN 0.378 nan 8.280 nan 0.000 0.494 197 P HA 0.191 nan 4.420 nan 0.000 0.282 197 P C -0.859 176.454 177.300 0.021 0.000 1.287 197 P CA -1.146 61.964 63.100 0.016 0.000 0.792 197 P CB 0.680 32.352 31.700 -0.047 0.000 1.163 198 K N 0.550 120.945 120.400 -0.008 0.000 2.578 198 K HA -0.134 4.186 4.320 0.001 0.000 0.279 198 K C 0.318 176.904 176.600 -0.022 0.000 0.983 198 K CA 0.613 56.891 56.287 -0.014 0.000 1.078 198 K CB 0.071 32.556 32.500 -0.025 0.000 0.852 198 K HN 0.258 nan 8.250 nan 0.000 0.490 199 K N 2.005 122.401 120.400 -0.006 0.000 2.326 199 K HA 0.019 4.340 4.320 0.001 0.000 0.275 199 K C -0.348 176.247 176.600 -0.009 0.000 1.018 199 K CA -0.172 56.114 56.287 -0.001 0.000 0.962 199 K CB 1.031 33.535 32.500 0.006 0.000 0.953 199 K HN 0.526 nan 8.250 nan 0.000 0.475 200 S N 1.906 117.608 115.700 0.002 0.000 2.601 200 S HA 0.093 4.564 4.470 0.001 0.000 0.271 200 S C 0.840 175.477 174.600 0.062 0.000 1.305 200 S CA -0.469 57.755 58.200 0.041 0.000 1.022 200 S CB 0.723 64.005 63.200 0.138 0.000 0.940 200 S HN 0.727 nan 8.310 nan 0.000 0.525 201 K N 2.669 123.110 120.400 0.068 0.000 2.366 201 K HA 0.058 4.379 4.320 0.001 0.000 0.198 201 K C 0.676 177.310 176.600 0.057 0.000 1.044 201 K CA 0.783 57.102 56.287 0.052 0.000 0.973 201 K CB -0.192 32.336 32.500 0.047 0.000 0.767 201 K HN 0.422 nan 8.250 nan 0.000 0.475 202 N N 1.219 119.970 118.700 0.086 0.000 2.392 202 N HA 0.051 4.791 4.740 0.001 0.000 0.177 202 N C 0.185 175.725 175.510 0.050 0.000 1.066 202 N CA 0.471 53.560 53.050 0.066 0.000 0.895 202 N CB 0.353 38.882 38.487 0.070 0.000 0.988 202 N HN 0.275 nan 8.380 nan 0.000 0.457 203 A N 1.351 124.213 122.820 0.069 0.000 2.401 203 A HA 0.391 4.712 4.320 0.001 0.000 0.259 203 A C 0.598 178.171 177.584 -0.017 0.000 1.103 203 A CA -0.406 51.651 52.037 0.032 0.000 0.789 203 A CB 0.239 19.276 19.000 0.062 0.000 1.035 203 A HN 0.161 nan 8.150 nan 0.000 0.491 204 L N 2.745 123.921 121.223 -0.079 0.000 2.473 204 L HA 0.110 4.451 4.340 0.001 0.000 0.265 204 L C -1.207 175.579 176.870 -0.139 0.000 1.243 204 L CA -1.282 53.488 54.840 -0.116 0.000 0.822 204 L CB 0.325 42.271 42.059 -0.190 0.000 1.101 204 L HN 0.535 nan 8.230 nan 0.000 0.507 205 P HA -0.142 nan 4.420 nan 0.000 0.219 205 P C 1.079 178.373 177.300 -0.011 0.000 1.150 205 P CA 1.209 64.297 63.100 -0.018 0.000 0.814 205 P CB -0.102 31.617 31.700 0.031 0.000 0.787 206 H N -1.424 117.667 119.070 0.034 0.000 2.556 206 H HA 0.120 4.677 4.556 0.001 0.000 0.268 206 H C 0.138 175.490 175.328 0.040 0.000 0.996 206 H CA -0.056 56.009 56.048 0.028 0.000 1.157 206 H CB -0.176 29.603 29.762 0.029 0.000 1.355 206 H HN 0.090 nan 8.280 nan 0.000 0.597 207 L N 1.377 122.471 121.223 -0.214 0.000 2.341 207 L HA 0.358 4.699 4.340 0.001 0.000 0.278 207 L C -0.863 176.017 176.870 0.017 0.000 1.005 207 L CA -1.005 53.795 54.840 -0.067 0.000 0.818 207 L CB 2.143 44.123 42.059 -0.132 0.000 1.259 207 L HN -0.083 nan 8.230 nan 0.000 0.418 208 K N 3.798 124.256 120.400 0.096 0.000 2.267 208 K HA 0.410 4.730 4.320 0.001 0.000 0.282 208 K C -1.297 175.431 176.600 0.215 0.000 1.078 208 K CA -0.255 56.126 56.287 0.158 0.000 0.903 208 K CB 0.549 33.176 32.500 0.212 0.000 1.111 208 K HN 0.529 nan 8.250 nan 0.000 0.475 209 D N 3.956 124.448 120.400 0.153 0.000 2.891 209 D HA 0.265 4.906 4.640 0.001 0.000 0.224 209 D C -2.648 173.674 176.300 0.036 0.000 1.321 209 D CA -1.742 52.342 54.000 0.139 0.000 0.929 209 D CB 1.928 42.835 40.800 0.179 0.000 1.551 209 D HN 0.103 nan 8.370 nan 0.000 0.574 210 P HA 0.376 nan 4.420 nan 0.000 0.318 210 P C -1.151 176.135 177.300 -0.025 0.000 1.309 210 P CA -0.279 62.781 63.100 -0.067 0.000 0.736 210 P CB 0.393 31.922 31.700 -0.285 0.000 1.440 211 Q N -1.459 118.293 119.800 -0.080 0.000 2.468 211 Q HA 0.484 4.825 4.340 0.001 0.000 0.263 211 Q C -1.146 174.757 176.000 -0.161 0.000 0.979 211 Q CA -0.761 54.916 55.803 -0.210 0.000 0.932 211 Q CB 0.694 29.195 28.738 -0.394 0.000 1.462 211 Q HN 0.110 nan 8.270 nan 0.000 0.403 212 I N 1.262 121.730 120.570 -0.170 0.000 2.970 212 I HA 0.561 4.732 4.170 0.001 0.000 0.310 212 I C -0.061 175.969 176.117 -0.144 0.000 1.010 212 I CA -1.035 60.198 61.300 -0.112 0.000 1.228 212 I CB 1.583 39.536 38.000 -0.078 0.000 1.433 212 I HN 0.522 nan 8.210 nan 0.000 0.573 213 V N 3.882 123.733 119.914 -0.104 0.000 2.697 213 V HA 0.283 4.403 4.120 0.001 0.000 0.300 213 V C -0.420 175.615 176.094 -0.099 0.000 1.115 213 V CA -0.604 61.625 62.300 -0.118 0.000 0.912 213 V CB 2.348 34.096 31.823 -0.126 0.000 1.024 213 V HN 0.419 nan 8.190 nan 0.000 0.431 214 V N 6.215 126.072 119.914 -0.095 0.000 2.435 214 V HA 0.595 4.716 4.120 0.001 0.000 0.290 214 V C -0.290 175.740 176.094 -0.107 0.000 1.030 214 V CA -0.420 61.830 62.300 -0.084 0.000 0.881 214 V CB 1.851 33.640 31.823 -0.057 0.000 0.983 214 V HN 0.693 nan 8.190 nan 0.000 0.445 215 I N 3.993 124.489 120.570 -0.124 0.000 2.468 215 I HA 0.424 4.594 4.170 0.001 0.000 0.285 215 I C 0.016 176.076 176.117 -0.095 0.000 1.039 215 I CA -0.463 60.742 61.300 -0.159 0.000 1.074 215 I CB 1.949 39.758 38.000 -0.317 0.000 1.228 215 I HN 0.615 nan 8.210 nan 0.000 0.436 216 E N 3.921 124.091 120.200 -0.051 0.000 2.318 216 E HA 0.454 4.805 4.350 0.001 0.000 0.265 216 E C -0.154 176.475 176.600 0.049 0.000 1.069 216 E CA -0.451 55.946 56.400 -0.005 0.000 0.893 216 E CB 1.773 31.472 29.700 -0.002 0.000 1.076 216 E HN 0.643 nan 8.360 nan 0.000 0.414 217 T N -2.009 112.590 114.554 0.075 0.000 2.841 217 T HA 0.284 4.635 4.350 0.001 0.000 0.276 217 T C 0.933 175.671 174.700 0.062 0.000 1.003 217 T CA -0.926 61.244 62.100 0.118 0.000 0.995 217 T CB 1.256 70.208 68.868 0.139 0.000 1.260 217 T HN 0.263 nan 8.240 nan 0.000 0.581 218 K N 0.208 120.639 120.400 0.051 0.000 2.025 218 K HA -0.009 4.312 4.320 0.001 0.000 0.207 218 K C 2.441 179.057 176.600 0.027 0.000 1.049 218 K CA 1.445 57.752 56.287 0.033 0.000 0.933 218 K CB -0.973 31.544 32.500 0.028 0.000 0.714 218 K HN 0.769 nan 8.250 nan 0.000 0.438 219 G N 0.466 109.282 108.800 0.028 0.000 2.448 219 G HA2 -0.102 3.859 3.960 0.001 0.000 0.219 219 G HA3 -0.102 3.859 3.960 0.001 0.000 0.219 219 G C 1.038 175.949 174.900 0.018 0.000 1.127 219 G CA 1.210 46.323 45.100 0.022 0.000 0.766 219 G HN 0.506 nan 8.290 nan 0.000 0.552 220 G N -0.892 107.920 108.800 0.020 0.000 2.227 220 G HA2 -0.184 3.777 3.960 0.001 0.000 0.168 220 G HA3 -0.184 3.777 3.960 0.001 0.000 0.168 220 G C 0.322 175.227 174.900 0.008 0.000 1.006 220 G CA -0.180 44.927 45.100 0.013 0.000 0.684 220 G HN 0.402 nan 8.290 nan 0.000 0.489 221 I N 1.797 122.376 120.570 0.014 0.000 2.683 221 I HA 0.270 4.440 4.170 0.001 0.000 0.286 221 I C 0.609 176.723 176.117 -0.005 0.000 1.175 221 I CA 0.063 61.366 61.300 0.004 0.000 1.429 221 I CB 1.050 39.060 38.000 0.018 0.000 1.371 221 I HN -0.098 nan 8.210 nan 0.000 0.569 222 V N 7.918 127.812 119.914 -0.034 0.000 2.513 222 V HA 0.497 4.618 4.120 0.001 0.000 0.299 222 V C -0.066 175.973 176.094 -0.091 0.000 1.035 222 V CA -0.553 61.718 62.300 -0.049 0.000 0.889 222 V CB 1.941 33.739 31.823 -0.042 0.000 0.988 222 V HN 0.456 nan 8.190 nan 0.000 0.440 223 I N 5.229 125.746 120.570 -0.089 0.000 2.468 223 I HA 0.391 4.561 4.170 0.001 0.000 0.284 223 I C -0.394 175.672 176.117 -0.084 0.000 1.038 223 I CA -0.439 60.797 61.300 -0.106 0.000 1.083 223 I CB 1.620 39.563 38.000 -0.095 0.000 1.223 223 I HN 0.744 nan 8.210 nan 0.000 0.443 224 N N 5.856 124.521 118.700 -0.060 0.000 2.443 224 N HA 0.782 5.523 4.740 0.001 0.000 0.295 224 N C -0.976 174.544 175.510 0.017 0.000 1.076 224 N CA -0.679 52.367 53.050 -0.006 0.000 0.919 224 N CB 2.919 41.431 38.487 0.042 0.000 1.176 224 N HN 0.522 nan 8.380 nan 0.000 0.487 225 A N 1.027 123.847 122.820 0.000 0.000 2.414 225 A HA 0.259 4.580 4.320 0.001 0.000 0.286 225 A C -0.655 176.937 177.584 0.013 0.000 1.073 225 A CA -0.777 51.268 52.037 0.014 0.000 0.727 225 A CB 1.098 20.089 19.000 -0.016 0.000 1.215 225 A HN 0.811 nan 8.150 nan 0.000 0.430 226 E N 2.617 122.845 120.200 0.046 0.000 2.216 226 E HA 0.605 4.956 4.350 0.001 0.000 0.279 226 E C -1.361 175.285 176.600 0.078 0.000 0.997 226 E CA -0.450 55.978 56.400 0.046 0.000 0.817 226 E CB 0.811 30.550 29.700 0.065 0.000 1.096 226 E HN 0.551 nan 8.360 nan 0.000 0.393 227 I N 4.824 125.432 120.570 0.064 0.000 2.410 227 I HA 0.212 4.383 4.170 0.001 0.000 0.286 227 I C -1.359 174.858 176.117 0.166 0.000 1.009 227 I CA -0.786 60.569 61.300 0.093 0.000 1.111 227 I CB 1.323 39.341 38.000 0.030 0.000 1.262 227 I HN 0.455 nan 8.210 nan 0.000 0.443 228 Y N 7.410 127.715 120.300 0.009 0.000 2.373 228 Y HA 0.400 4.951 4.550 0.001 0.000 0.327 228 Y C 0.097 175.979 175.900 -0.030 0.000 1.036 228 Y CA -1.523 56.576 58.100 -0.002 0.000 1.265 228 Y CB 1.664 40.134 38.460 0.016 0.000 1.108 228 Y HN 0.359 nan 8.280 nan 0.000 0.471 229 V N 1.736 121.655 119.914 0.007 0.000 3.596 229 V HA 0.356 4.476 4.120 0.001 0.000 0.289 229 V C -0.039 175.887 176.094 -0.279 0.000 1.336 229 V CA 0.636 62.822 62.300 -0.192 0.000 1.137 229 V CB -0.104 31.550 31.823 -0.282 0.000 0.966 229 V HN 0.758 nan 8.190 nan 0.000 0.428 230 N N 0.483 118.964 118.700 -0.365 0.000 2.480 230 N HA 0.161 4.901 4.740 0.001 0.000 0.281 230 N C 1.208 176.326 175.510 -0.654 0.000 1.381 230 N CA 0.687 53.545 53.050 -0.319 0.000 0.903 230 N CB 1.047 39.515 38.487 -0.031 0.000 1.274 230 N HN 0.774 nan 8.380 nan 0.000 0.505 231 C N 0.063 118.696 119.300 -1.111 0.000 2.456 231 C HA 0.179 4.639 4.460 0.001 0.000 0.279 231 C C 1.745 176.556 174.990 -0.298 0.000 1.427 231 C CA 0.290 58.697 59.018 -1.020 0.000 1.778 231 C CB -0.870 26.350 27.740 -0.868 0.000 1.842 231 C HN 0.685 nan 8.230 nan 0.000 0.531 232 K N -1.007 119.232 120.400 -0.268 0.000 3.483 232 K HA -0.367 3.954 4.320 0.001 0.000 0.288 232 K C 1.028 177.611 176.600 -0.029 0.000 0.894 232 K CA 2.075 58.307 56.287 -0.091 0.000 1.245 232 K CB -2.068 30.433 32.500 0.003 0.000 1.368 232 K HN 0.803 nan 8.250 nan 0.000 0.477 233 Y N -1.458 118.809 120.300 -0.056 0.000 2.397 233 Y HA 0.448 4.998 4.550 0.001 0.000 0.292 233 Y C 0.887 176.777 175.900 -0.017 0.000 1.115 233 Y CA 0.798 58.881 58.100 -0.028 0.000 1.208 233 Y CB 0.281 38.728 38.460 -0.022 0.000 1.046 233 Y HN 0.200 nan 8.280 nan 0.000 0.552 234 G N -1.000 107.462 108.800 -0.563 0.000 2.428 234 G HA2 0.251 4.211 3.960 0.001 0.000 0.304 234 G HA3 0.251 4.211 3.960 0.001 0.000 0.304 234 G C -2.447 172.267 174.900 -0.310 0.000 1.303 234 G CA -0.945 43.984 45.100 -0.286 0.000 0.825 234 G HN 0.199 nan 8.290 nan 0.000 0.484 235 Y N 1.220 121.408 120.300 -0.187 0.000 2.328 235 Y HA 0.651 5.202 4.550 0.001 0.000 0.337 235 Y C -1.086 174.754 175.900 -0.100 0.000 1.008 235 Y CA -0.513 57.517 58.100 -0.116 0.000 1.129 235 Y CB 1.968 40.433 38.460 0.009 0.000 1.185 235 Y HN 0.507 nan 8.280 nan 0.000 0.476 236 D N 6.170 126.223 120.400 -0.579 0.000 2.966 236 D HA 0.334 4.975 4.640 0.001 0.000 0.222 236 D C -1.744 174.343 176.300 -0.354 0.000 1.292 236 D CA -0.328 53.493 54.000 -0.299 0.000 0.907 236 D CB 1.324 42.085 40.800 -0.065 0.000 1.621 236 D HN 0.393 nan 8.370 nan 0.000 0.557 237 I N 3.133 123.564 120.570 -0.232 0.000 2.406 237 I HA 0.401 4.572 4.170 0.001 0.000 0.290 237 I C -0.275 175.821 176.117 -0.036 0.000 0.999 237 I CA -0.649 60.566 61.300 -0.143 0.000 1.124 237 I CB 1.519 39.503 38.000 -0.025 0.000 1.289 237 I HN 0.333 nan 8.210 nan 0.000 0.441 238 Q N 4.438 124.243 119.800 0.008 0.000 2.331 238 Q HA 0.464 4.804 4.340 0.001 0.000 0.272 238 Q C -1.263 174.768 176.000 0.052 0.000 1.062 238 Q CA -0.353 55.460 55.803 0.017 0.000 0.806 238 Q CB 3.302 32.056 28.738 0.026 0.000 1.312 238 Q HN 0.761 nan 8.270 nan 0.000 0.431 239 C N 2.115 121.431 119.300 0.027 0.000 2.705 239 C HA 0.499 4.960 4.460 0.001 0.000 0.369 239 C C -1.089 173.917 174.990 0.027 0.000 1.069 239 C CA -0.234 58.816 59.018 0.055 0.000 1.260 239 C CB 1.031 28.825 27.740 0.090 0.000 1.764 239 C HN 0.977 nan 8.230 nan 0.000 0.469 240 E N 5.480 125.719 120.200 0.065 0.000 2.199 240 E HA 0.613 4.964 4.350 0.001 0.000 0.265 240 E C -1.261 175.373 176.600 0.056 0.000 0.882 240 E CA -0.529 55.910 56.400 0.065 0.000 0.759 240 E CB 1.208 30.971 29.700 0.105 0.000 1.148 240 E HN 0.779 nan 8.360 nan 0.000 0.412 241 I N 4.975 125.559 120.570 0.023 0.000 2.328 241 I HA 0.220 4.390 4.170 0.001 0.000 0.287 241 I C -0.469 175.651 176.117 0.005 0.000 1.012 241 I CA -0.945 60.353 61.300 -0.003 0.000 1.195 241 I CB 1.579 39.571 38.000 -0.014 0.000 1.350 241 I HN 0.306 nan 8.210 nan 0.000 0.464 242 V N 5.950 125.864 119.914 -0.000 0.000 2.498 242 V HA 0.602 4.723 4.120 0.001 0.000 0.279 242 V C 0.780 176.874 176.094 -0.001 0.000 1.048 242 V CA -0.254 62.055 62.300 0.016 0.000 0.967 242 V CB 1.021 32.870 31.823 0.044 0.000 0.988 242 V HN 0.895 nan 8.190 nan 0.000 0.473 243 G N 2.489 111.292 108.800 0.004 0.000 3.108 243 G HA2 0.479 4.440 3.960 0.001 0.000 0.268 243 G HA3 0.479 4.440 3.960 0.001 0.000 0.268 243 G C 0.261 175.166 174.900 0.009 0.000 1.361 243 G CA -0.344 44.757 45.100 0.002 0.000 1.047 243 G HN 0.624 nan 8.290 nan 0.000 0.540 244 E N -0.729 119.477 120.200 0.010 0.000 2.077 244 E HA -0.088 4.263 4.350 0.001 0.000 0.193 244 E C 0.602 177.209 176.600 0.011 0.000 0.989 244 E CA 1.372 57.779 56.400 0.011 0.000 0.800 244 E CB 0.223 29.930 29.700 0.013 0.000 0.746 244 E HN 0.350 nan 8.360 nan 0.000 0.452 245 D N -1.375 119.033 120.400 0.012 0.000 2.503 245 D HA 0.240 4.880 4.640 0.001 0.000 0.218 245 D C 0.089 176.395 176.300 0.010 0.000 1.183 245 D CA 0.253 54.260 54.000 0.011 0.000 0.827 245 D CB 1.482 42.289 40.800 0.012 0.000 1.034 245 D HN 0.159 nan 8.370 nan 0.000 0.510 246 G N -0.147 108.659 108.800 0.010 0.000 2.441 246 G HA2 0.501 4.462 3.960 0.001 0.000 0.294 246 G HA3 0.501 4.462 3.960 0.001 0.000 0.294 246 G C -1.814 173.091 174.900 0.009 0.000 1.393 246 G CA -0.750 44.355 45.100 0.008 0.000 0.796 246 G HN -0.014 nan 8.290 nan 0.000 0.494 247 I N 1.049 121.624 120.570 0.008 0.000 2.499 247 I HA 0.454 4.625 4.170 0.001 0.000 0.288 247 I C -0.271 175.847 176.117 0.001 0.000 1.048 247 I CA -0.848 60.458 61.300 0.010 0.000 1.062 247 I CB 1.940 39.952 38.000 0.020 0.000 1.238 247 I HN 0.627 nan 8.210 nan 0.000 0.426 248 I N 2.976 123.543 120.570 -0.005 0.000 2.493 248 I HA 0.694 4.865 4.170 0.001 0.000 0.298 248 I C -0.846 175.261 176.117 -0.018 0.000 0.998 248 I CA -0.638 60.653 61.300 -0.016 0.000 1.137 248 I CB 2.051 40.034 38.000 -0.028 0.000 1.310 248 I HN 0.563 nan 8.210 nan 0.000 0.445 249 K N 4.769 125.151 120.400 -0.029 0.000 2.498 249 K HA 0.513 4.834 4.320 0.001 0.000 0.254 249 K C -1.584 174.974 176.600 -0.069 0.000 0.933 249 K CA -0.827 55.439 56.287 -0.036 0.000 0.806 249 K CB 2.526 35.014 32.500 -0.019 0.000 1.301 249 K HN 0.733 nan 8.250 nan 0.000 0.432 250 L N 4.422 125.583 121.223 -0.103 0.000 2.439 250 L HA 0.354 4.695 4.340 0.001 0.000 0.269 250 L C -2.265 174.538 176.870 -0.111 0.000 1.179 250 L CA -0.833 53.909 54.840 -0.163 0.000 0.828 250 L CB 0.298 42.203 42.059 -0.258 0.000 1.106 250 L HN 0.618 nan 8.230 nan 0.000 0.467 251 P HA 0.230 nan 4.420 nan 0.000 0.277 251 P C -1.318 175.935 177.300 -0.077 0.000 1.271 251 P CA -0.535 62.519 63.100 -0.077 0.000 0.795 251 P CB 0.452 32.113 31.700 -0.065 0.000 1.101 252 E N 0.576 120.737 120.200 -0.064 0.000 2.277 252 E HA 0.282 4.633 4.350 0.001 0.000 0.274 252 E C -2.024 174.537 176.600 -0.066 0.000 1.022 252 E CA -1.756 54.607 56.400 -0.062 0.000 0.853 252 E CB -0.557 29.110 29.700 -0.055 0.000 1.086 252 E HN 0.311 nan 8.360 nan 0.000 0.397 253 P HA -0.060 nan 4.420 nan 0.000 0.261 253 P C -0.506 176.762 177.300 -0.053 0.000 1.165 253 P CA 0.481 63.537 63.100 -0.073 0.000 0.759 253 P CB 0.289 31.945 31.700 -0.073 0.000 0.772 254 S N 1.730 117.403 115.700 -0.045 0.000 2.626 254 S HA 0.181 4.652 4.470 0.001 0.000 0.303 254 S C 0.462 175.043 174.600 -0.032 0.000 1.256 254 S CA 0.320 58.500 58.200 -0.034 0.000 1.069 254 S CB -0.186 62.999 63.200 -0.025 0.000 0.807 254 S HN 0.515 nan 8.310 nan 0.000 0.500 255 S N 1.941 117.622 115.700 -0.032 0.000 2.546 255 S HA 0.582 5.053 4.470 0.001 0.000 0.274 255 S C -0.350 174.238 174.600 -0.020 0.000 1.121 255 S CA -1.088 57.095 58.200 -0.028 0.000 0.887 255 S CB 0.627 63.804 63.200 -0.038 0.000 1.094 255 S HN 0.648 nan 8.310 nan 0.000 0.474 256 I N 2.750 123.315 120.570 -0.009 0.000 2.556 256 I HA 0.477 4.648 4.170 0.001 0.000 0.284 256 I C 0.382 176.503 176.117 0.007 0.000 1.114 256 I CA -0.360 60.944 61.300 0.007 0.000 1.418 256 I CB 0.910 38.919 38.000 0.014 0.000 1.394 256 I HN 0.528 nan 8.210 nan 0.000 0.552 257 S N 7.043 122.764 115.700 0.035 0.000 2.584 257 S HA 0.626 5.096 4.470 0.001 0.000 0.273 257 S C -0.522 174.155 174.600 0.129 0.000 1.311 257 S CA -0.879 57.357 58.200 0.059 0.000 1.034 257 S CB 1.731 65.031 63.200 0.166 0.000 0.939 257 S HN 0.740 nan 8.310 nan 0.000 0.513 258 L N 1.706 123.013 121.223 0.140 0.000 2.362 258 L HA 0.653 4.994 4.340 0.001 0.000 0.271 258 L C -0.704 176.311 176.870 0.242 0.000 1.002 258 L CA -0.674 54.256 54.840 0.149 0.000 0.818 258 L CB 1.885 43.990 42.059 0.077 0.000 1.298 258 L HN 0.788 nan 8.230 nan 0.000 0.420 259 R N 4.385 124.978 120.500 0.155 0.000 2.275 259 R HA 0.592 4.933 4.340 0.001 0.000 0.326 259 R C -1.164 175.170 176.300 0.057 0.000 0.973 259 R CA -0.637 55.526 56.100 0.105 0.000 0.854 259 R CB 1.207 31.503 30.300 -0.007 0.000 1.156 259 R HN 0.581 nan 8.270 nan 0.000 0.487 260 K N 1.923 122.359 120.400 0.060 0.000 2.569 260 K HA 0.072 4.393 4.320 0.001 0.000 0.259 260 K C -1.150 175.470 176.600 0.033 0.000 0.932 260 K CA -0.581 55.728 56.287 0.036 0.000 0.833 260 K CB 1.404 33.925 32.500 0.034 0.000 1.340 260 K HN 0.582 nan 8.250 nan 0.000 0.429 261 E N 1.960 122.173 120.200 0.021 0.000 2.197 261 E HA -0.293 4.058 4.350 0.001 0.000 0.184 261 E C 0.568 177.181 176.600 0.022 0.000 1.439 261 E CA 0.947 57.358 56.400 0.018 0.000 0.688 261 E CB -1.511 28.199 29.700 0.017 0.000 1.090 261 E HN 1.079 nan 8.360 nan 0.000 0.341 262 G N 0.301 109.113 108.800 0.021 0.000 2.284 262 G HA2 -0.394 3.567 3.960 0.001 0.000 0.261 262 G HA3 -0.394 3.567 3.960 0.001 0.000 0.261 262 G C 0.314 175.238 174.900 0.041 0.000 0.997 262 G CA 0.748 45.861 45.100 0.023 0.000 0.621 262 G HN 0.381 nan 8.290 nan 0.000 0.534 263 R N -0.812 119.723 120.500 0.057 0.000 2.778 263 R HA 0.627 4.967 4.340 0.001 0.000 0.277 263 R C -1.227 175.176 176.300 0.171 0.000 0.977 263 R CA -0.895 55.258 56.100 0.088 0.000 0.950 263 R CB 1.418 31.751 30.300 0.054 0.000 1.165 263 R HN 0.193 nan 8.270 nan 0.000 0.474 264 F N 2.310 122.253 119.950 -0.011 0.000 2.371 264 F HA 0.273 4.801 4.527 0.001 0.000 0.343 264 F C -0.598 175.195 175.800 -0.012 0.000 1.150 264 F CA -1.259 56.734 58.000 -0.011 0.000 1.220 264 F CB 0.166 39.159 39.000 -0.011 0.000 1.475 264 F HN 0.405 nan 8.300 nan 0.000 0.521 265 S N 1.586 117.276 115.700 -0.016 0.000 2.610 265 S HA 0.761 5.232 4.470 0.001 0.000 0.273 265 S C 0.397 174.872 174.600 -0.210 0.000 1.274 265 S CA -0.403 57.716 58.200 -0.134 0.000 1.023 265 S CB 1.550 64.729 63.200 -0.035 0.000 0.962 265 S HN 0.585 nan 8.310 nan 0.000 0.523 266 T N -1.323 113.111 114.554 -0.200 0.000 2.804 266 T HA 0.542 4.893 4.350 0.001 0.000 0.272 266 T C -1.006 173.650 174.700 -0.073 0.000 0.986 266 T CA -0.894 61.125 62.100 -0.135 0.000 0.999 266 T CB 0.876 69.653 68.868 -0.152 0.000 1.307 266 T HN 0.590 nan 8.240 nan 0.000 0.586 267 D N 0.012 120.382 120.400 -0.048 0.000 2.248 267 D HA 0.517 5.157 4.640 0.001 0.000 0.246 267 D C -0.758 175.537 176.300 -0.007 0.000 1.027 267 D CA -0.389 53.598 54.000 -0.021 0.000 0.853 267 D CB 1.642 42.433 40.800 -0.015 0.000 1.243 267 D HN 0.452 nan 8.370 nan 0.000 0.462 268 I N 2.938 123.522 120.570 0.022 0.000 2.474 268 I HA 0.290 4.461 4.170 0.001 0.000 0.294 268 I C 0.262 176.407 176.117 0.047 0.000 1.005 268 I CA -0.823 60.509 61.300 0.053 0.000 1.113 268 I CB 1.908 39.986 38.000 0.129 0.000 1.289 268 I HN 0.164 nan 8.210 nan 0.000 0.436 269 L N 5.350 126.599 121.223 0.043 0.000 2.464 269 L HA 0.220 4.561 4.340 0.001 0.000 0.264 269 L C 1.052 177.956 176.870 0.056 0.000 1.199 269 L CA -0.189 54.672 54.840 0.035 0.000 0.818 269 L CB 0.570 42.648 42.059 0.032 0.000 1.102 269 L HN 0.647 nan 8.230 nan 0.000 0.473 270 M N -0.754 118.863 119.600 0.028 0.000 2.449 270 M HA 0.181 4.662 4.480 0.001 0.000 0.262 270 M C -0.381 175.936 176.300 0.028 0.000 1.152 270 M CA 0.481 55.801 55.300 0.033 0.000 1.104 270 M CB -0.009 32.597 32.600 0.011 0.000 1.416 270 M HN 0.427 nan 8.290 nan 0.000 0.519 271 D N 1.498 121.867 120.400 -0.052 0.000 2.427 271 D HA 0.099 4.740 4.640 0.001 0.000 0.226 271 D C 1.183 177.266 176.300 -0.362 0.000 1.076 271 D CA -0.296 53.600 54.000 -0.174 0.000 0.849 271 D CB 0.643 41.313 40.800 -0.217 0.000 1.052 271 D HN 0.344 nan 8.370 nan 0.000 0.515 272 W N 3.167 124.166 121.300 -0.502 0.000 2.296 272 W HA -0.331 4.330 4.660 0.001 0.000 0.296 272 W C 0.616 176.874 176.519 -0.436 0.000 1.220 272 W CA 0.838 57.549 57.345 -1.058 0.000 1.223 272 W CB -0.591 28.374 29.460 -0.825 0.000 1.139 272 W HN 0.292 nan 8.180 nan 0.000 0.534 273 Q N 0.737 119.780 119.800 -1.261 0.000 2.050 273 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 273 Q C 2.468 178.251 176.000 -0.362 0.000 0.980 273 Q CA 2.144 57.317 55.803 -1.051 0.000 0.840 273 Q CB -0.626 27.489 28.738 -1.038 0.000 0.898 273 Q HN 0.276 nan 8.270 nan 0.000 0.424 274 R N 0.170 120.479 120.500 -0.319 0.000 2.152 274 R HA -0.084 4.257 4.340 0.001 0.000 0.232 274 R C 2.158 178.367 176.300 -0.150 0.000 1.117 274 R CA 1.049 57.043 56.100 -0.178 0.000 0.981 274 R CB -0.094 30.113 30.300 -0.154 0.000 0.870 274 R HN 0.052 nan 8.270 nan 0.000 0.451 275 R N 0.097 120.487 120.500 -0.184 0.000 2.120 275 R HA -0.102 4.239 4.340 0.001 0.000 0.234 275 R C 0.771 176.758 176.300 -0.522 0.000 1.123 275 R CA 1.583 57.505 56.100 -0.297 0.000 0.975 275 R CB -0.096 30.086 30.300 -0.196 0.000 0.866 275 R HN 0.108 nan 8.270 nan 0.000 0.446 276 F N -1.246 118.648 119.950 -0.093 0.000 2.688 276 F HA 0.228 4.756 4.527 0.001 0.000 0.310 276 F C 1.472 177.062 175.800 -0.350 0.000 1.098 276 F CA -0.190 57.659 58.000 -0.252 0.000 1.228 276 F CB 0.219 38.974 39.000 -0.409 0.000 1.042 276 F HN -0.157 nan 8.300 nan 0.000 0.557 277 V N 1.071 120.993 119.914 0.014 0.000 2.353 277 V HA -0.405 3.716 4.120 0.001 0.000 0.260 277 V C 2.123 178.276 176.094 0.098 0.000 1.091 277 V CA 2.700 65.074 62.300 0.123 0.000 1.088 277 V CB -0.383 31.470 31.823 0.050 0.000 0.672 277 V HN 0.300 nan 8.190 nan 0.000 0.455 278 A N -1.339 121.508 122.820 0.044 0.000 2.132 278 A HA 0.487 4.808 4.320 0.001 0.000 0.213 278 A C 2.255 179.886 177.584 0.078 0.000 1.154 278 A CA 1.283 53.355 52.037 0.059 0.000 0.753 278 A CB -0.491 18.535 19.000 0.044 0.000 0.826 278 A HN 0.935 nan 8.150 nan 0.000 0.469 279 A N -1.124 121.736 122.820 0.068 0.000 1.975 279 A HA 0.151 4.472 4.320 0.001 0.000 0.215 279 A C 1.913 179.550 177.584 0.088 0.000 1.170 279 A CA 0.886 52.984 52.037 0.103 0.000 0.656 279 A CB -0.615 18.466 19.000 0.136 0.000 0.821 279 A HN 0.451 nan 8.150 nan 0.000 0.449 280 Y N 1.184 121.580 120.300 0.159 0.000 2.070 280 Y HA -0.226 4.325 4.550 0.001 0.000 0.280 280 Y C 2.235 178.148 175.900 0.022 0.000 1.148 280 Y CA 1.291 59.465 58.100 0.123 0.000 1.125 280 Y CB -1.059 37.485 38.460 0.140 0.000 0.975 280 Y HN 0.303 nan 8.280 nan 0.000 0.492 281 D N -0.334 120.174 120.400 0.180 0.000 2.126 281 D HA -0.182 4.458 4.640 0.001 0.000 0.190 281 D C 2.363 178.645 176.300 -0.029 0.000 1.001 281 D CA 1.780 55.815 54.000 0.057 0.000 0.841 281 D CB -0.728 40.101 40.800 0.048 0.000 0.949 281 D HN 0.157 nan 8.370 nan 0.000 0.446 282 V N 0.657 120.549 119.914 -0.037 0.000 2.594 282 V HA -0.190 3.930 4.120 0.001 0.000 0.253 282 V C 2.332 178.202 176.094 -0.372 0.000 1.069 282 V CA 1.639 63.866 62.300 -0.122 0.000 1.082 282 V CB -0.375 31.435 31.823 -0.022 0.000 0.680 282 V HN 0.264 nan 8.190 nan 0.000 0.469 283 E N -0.021 119.931 120.200 -0.413 0.000 2.051 283 E HA -0.166 4.184 4.350 0.001 0.000 0.189 283 E C 2.268 178.604 176.600 -0.441 0.000 0.979 283 E CA 1.094 57.079 56.400 -0.691 0.000 0.803 283 E CB 0.046 29.636 29.700 -0.183 0.000 0.761 283 E HN 0.387 nan 8.360 nan 0.000 0.451 284 I N 1.569 121.930 120.570 -0.349 0.000 2.090 284 I HA -0.266 3.905 4.170 0.001 0.000 0.236 284 I C 2.640 178.650 176.117 -0.178 0.000 1.064 284 I CA 1.315 62.391 61.300 -0.374 0.000 1.324 284 I CB -1.629 36.173 38.000 -0.330 0.000 1.044 284 I HN 0.232 nan 8.210 nan 0.000 0.399 285 Q N 0.825 120.536 119.800 -0.150 0.000 2.242 285 Q HA -0.292 4.048 4.340 0.001 0.000 0.211 285 Q C 1.746 177.680 176.000 -0.109 0.000 0.992 285 Q CA 2.400 58.139 55.803 -0.107 0.000 0.889 285 Q CB -0.437 28.245 28.738 -0.092 0.000 0.913 285 Q HN 0.556 nan 8.270 nan 0.000 0.422 286 D N -1.767 118.536 120.400 -0.162 0.000 2.249 286 D HA -0.086 4.555 4.640 0.001 0.000 0.205 286 D C 1.336 177.609 176.300 -0.046 0.000 0.962 286 D CA 0.465 54.389 54.000 -0.126 0.000 0.860 286 D CB -0.197 40.470 40.800 -0.222 0.000 0.955 286 D HN 0.308 nan 8.370 nan 0.000 0.505 287 F N 1.354 121.183 119.950 -0.203 0.000 2.026 287 F HA -0.141 4.386 4.527 0.001 0.000 0.296 287 F C 1.916 177.616 175.800 -0.166 0.000 1.133 287 F CA 1.584 59.487 58.000 -0.161 0.000 1.188 287 F CB -0.633 38.234 39.000 -0.222 0.000 0.968 287 F HN -0.058 nan 8.300 nan 0.000 0.476 288 I N 0.482 120.969 120.570 -0.139 0.000 2.064 288 I HA -0.434 3.737 4.170 0.001 0.000 0.234 288 I C 2.225 178.212 176.117 -0.216 0.000 1.019 288 I CA 2.051 63.227 61.300 -0.208 0.000 1.301 288 I CB -0.960 36.986 38.000 -0.090 0.000 1.017 288 I HN 0.165 nan 8.210 nan 0.000 0.392 289 D N 0.344 120.662 120.400 -0.137 0.000 2.158 289 D HA -0.187 4.454 4.640 0.001 0.000 0.197 289 D C 2.259 178.482 176.300 -0.127 0.000 0.995 289 D CA 1.693 55.627 54.000 -0.109 0.000 0.846 289 D CB -0.298 40.459 40.800 -0.071 0.000 0.941 289 D HN 0.253 nan 8.370 nan 0.000 0.456 290 S N -0.770 114.840 115.700 -0.149 0.000 2.453 290 S HA -0.024 4.447 4.470 0.001 0.000 0.231 290 S C 1.947 176.410 174.600 -0.228 0.000 1.005 290 S CA 0.275 58.389 58.200 -0.143 0.000 0.949 290 S CB -0.028 63.111 63.200 -0.101 0.000 0.774 290 S HN 0.165 nan 8.310 nan 0.000 0.510 291 I N 0.895 121.248 120.570 -0.361 0.000 2.270 291 I HA -0.087 4.084 4.170 0.001 0.000 0.239 291 I C 2.513 178.475 176.117 -0.259 0.000 1.080 291 I CA 0.921 61.936 61.300 -0.474 0.000 1.383 291 I CB -0.329 37.209 38.000 -0.771 0.000 1.097 291 I HN 0.268 nan 8.210 nan 0.000 0.420 292 Q N 0.916 120.597 119.800 -0.199 0.000 2.443 292 Q HA -0.169 4.171 4.340 0.001 0.000 0.213 292 Q C 0.408 176.363 176.000 -0.075 0.000 0.982 292 Q CA 1.079 56.816 55.803 -0.109 0.000 0.894 292 Q CB -0.002 28.682 28.738 -0.089 0.000 0.947 292 Q HN 0.459 nan 8.270 nan 0.000 0.480 293 K N -1.050 119.300 120.400 -0.083 0.000 3.012 293 K HA 0.264 4.585 4.320 0.001 0.000 0.207 293 K C -0.073 176.499 176.600 -0.047 0.000 1.130 293 K CA -0.007 56.249 56.287 -0.052 0.000 1.021 293 K CB 0.928 33.401 32.500 -0.044 0.000 0.736 293 K HN -0.112 nan 8.250 nan 0.000 0.448 294 K N -1.149 119.219 120.400 -0.053 0.000 1.992 294 K HA 0.006 4.327 4.320 0.001 0.000 0.130 294 K C 0.483 177.066 176.600 -0.027 0.000 2.094 294 K CA 0.562 56.826 56.287 -0.038 0.000 1.087 294 K CB 1.070 33.541 32.500 -0.047 0.000 2.189 294 K HN 0.294 nan 8.250 nan 0.000 0.437 295 G N 2.785 111.557 108.800 -0.046 0.000 2.203 295 G HA2 -0.307 3.654 3.960 0.001 0.000 0.263 295 G HA3 -0.307 3.654 3.960 0.001 0.000 0.263 295 G C -0.335 174.597 174.900 0.055 0.000 1.012 295 G CA 1.520 46.633 45.100 0.022 0.000 0.749 295 G HN 0.493 nan 8.290 nan 0.000 0.512 296 E N -2.297 117.863 120.200 -0.067 0.000 2.437 296 E HA 0.645 4.995 4.350 0.001 0.000 0.280 296 E C -0.044 176.457 176.600 -0.164 0.000 1.044 296 E CA -0.837 55.544 56.400 -0.031 0.000 0.826 296 E CB 1.452 31.184 29.700 0.052 0.000 1.358 296 E HN 0.930 nan 8.360 nan 0.000 0.459 297 V N -1.417 118.454 119.914 -0.071 0.000 3.036 297 V HA 0.468 4.588 4.120 0.001 0.000 0.308 297 V C 0.282 176.404 176.094 0.047 0.000 1.070 297 V CA 0.076 62.356 62.300 -0.033 0.000 1.056 297 V CB 1.346 33.262 31.823 0.155 0.000 1.084 297 V HN 0.814 nan 8.190 nan 0.000 0.471 298 S N 1.304 117.059 115.700 0.092 0.000 2.748 298 S HA 0.357 4.828 4.470 0.001 0.000 0.241 298 S C 1.333 176.017 174.600 0.141 0.000 1.064 298 S CA 0.533 58.793 58.200 0.100 0.000 0.892 298 S CB -0.175 63.080 63.200 0.091 0.000 0.810 298 S HN 1.327 nan 8.310 nan 0.000 0.555 299 G N 2.349 111.276 108.800 0.212 0.000 2.311 299 G HA2 0.159 4.120 3.960 0.001 0.000 0.274 299 G HA3 0.159 4.120 3.960 0.001 0.000 0.274 299 G C -2.522 172.434 174.900 0.094 0.000 1.511 299 G CA -0.395 44.832 45.100 0.211 0.000 1.041 299 G HN 0.303 nan 8.290 nan 0.000 0.527 300 P HA 0.203 nan 4.420 nan 0.000 0.267 300 P C 0.490 177.853 177.300 0.106 0.000 1.205 300 P CA -0.054 63.072 63.100 0.045 0.000 0.765 300 P CB 0.621 32.384 31.700 0.106 0.000 0.828 301 T N -0.128 114.495 114.554 0.116 0.000 2.766 301 T HA 0.334 4.685 4.350 0.001 0.000 0.295 301 T C 1.392 176.167 174.700 0.124 0.000 1.024 301 T CA -0.080 62.109 62.100 0.148 0.000 1.018 301 T CB 0.563 69.513 68.868 0.136 0.000 1.002 301 T HN 0.289 nan 8.240 nan 0.000 0.532 302 A N 0.213 123.128 122.820 0.158 0.000 2.121 302 A HA 0.046 4.367 4.320 0.001 0.000 0.218 302 A C 1.966 179.618 177.584 0.114 0.000 1.154 302 A CA 0.600 52.720 52.037 0.139 0.000 0.679 302 A CB -1.146 17.986 19.000 0.221 0.000 0.795 302 A HN 0.971 nan 8.150 nan 0.000 0.458 303 W N 0.849 121.993 121.300 -0.260 0.000 2.409 303 W HA -0.126 4.535 4.660 0.001 0.000 0.299 303 W C 0.721 177.219 176.519 -0.035 0.000 1.203 303 W CA 1.442 58.611 57.345 -0.293 0.000 1.298 303 W CB -0.055 28.941 29.460 -0.773 0.000 1.127 303 W HN 0.372 nan 8.180 nan 0.000 0.528 304 D N 0.145 120.560 120.400 0.025 0.000 2.178 304 D HA -0.120 4.521 4.640 0.001 0.000 0.201 304 D C 2.314 178.643 176.300 0.047 0.000 0.980 304 D CA 1.778 55.798 54.000 0.034 0.000 0.842 304 D CB -0.972 39.918 40.800 0.151 0.000 0.948 304 D HN 0.291 nan 8.370 nan 0.000 0.472 305 G N -0.200 108.660 108.800 0.099 0.000 2.422 305 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 305 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 305 G C 1.555 176.447 174.900 -0.014 0.000 1.140 305 G CA 0.579 45.741 45.100 0.103 0.000 0.775 305 G HN 0.314 nan 8.290 nan 0.000 0.545 306 Y N 1.375 121.519 120.300 -0.260 0.000 2.163 306 Y HA -0.006 4.545 4.550 0.001 0.000 0.288 306 Y C 2.480 178.121 175.900 -0.431 0.000 1.136 306 Y CA 1.133 59.008 58.100 -0.376 0.000 1.147 306 Y CB -0.287 37.831 38.460 -0.570 0.000 0.987 306 Y HN 0.175 nan 8.280 nan 0.000 0.509 307 I N 0.779 120.878 120.570 -0.784 0.000 2.208 307 I HA -0.345 3.825 4.170 0.001 0.000 0.245 307 I C 2.747 178.578 176.117 -0.476 0.000 1.097 307 I CA 1.365 62.202 61.300 -0.772 0.000 1.363 307 I CB -0.913 36.652 38.000 -0.725 0.000 1.051 307 I HN 0.355 nan 8.210 nan 0.000 0.413 308 A N 0.876 123.529 122.820 -0.278 0.000 1.865 308 A HA -0.236 4.084 4.320 0.001 0.000 0.217 308 A C 2.581 180.067 177.584 -0.163 0.000 1.191 308 A CA 2.219 54.175 52.037 -0.134 0.000 0.623 308 A CB -1.068 17.979 19.000 0.078 0.000 0.826 308 A HN 0.439 nan 8.150 nan 0.000 0.444 309 A N -0.619 122.088 122.820 -0.188 0.000 1.908 309 A HA -0.034 4.287 4.320 0.001 0.000 0.218 309 A C 2.252 179.700 177.584 -0.226 0.000 1.181 309 A CA 2.004 53.938 52.037 -0.172 0.000 0.627 309 A CB -1.052 17.880 19.000 -0.114 0.000 0.818 309 A HN 0.483 nan 8.150 nan 0.000 0.445 310 V N -0.399 119.282 119.914 -0.387 0.000 2.295 310 V HA -0.223 3.898 4.120 0.001 0.000 0.246 310 V C 2.682 178.644 176.094 -0.219 0.000 1.049 310 V CA 2.493 64.584 62.300 -0.348 0.000 1.024 310 V CB -1.397 30.099 31.823 -0.546 0.000 0.648 310 V HN 0.596 nan 8.190 nan 0.000 0.447 311 T N -0.962 113.465 114.554 -0.212 0.000 2.857 311 T HA -0.142 4.209 4.350 0.001 0.000 0.266 311 T C 1.983 176.607 174.700 -0.126 0.000 1.048 311 T CA 1.735 63.757 62.100 -0.130 0.000 1.139 311 T CB -0.327 68.511 68.868 -0.050 0.000 0.874 311 T HN 0.485 nan 8.240 nan 0.000 0.455 312 T N 2.119 116.596 114.554 -0.128 0.000 2.759 312 T HA -0.130 4.221 4.350 0.001 0.000 0.269 312 T C 1.648 176.286 174.700 -0.103 0.000 1.042 312 T CA 1.324 63.356 62.100 -0.113 0.000 1.140 312 T CB -0.428 68.374 68.868 -0.109 0.000 0.864 312 T HN 0.352 nan 8.240 nan 0.000 0.455 313 D N 1.194 121.531 120.400 -0.105 0.000 2.084 313 D HA 0.035 4.675 4.640 0.001 0.000 0.196 313 D C 2.411 178.666 176.300 -0.074 0.000 0.985 313 D CA 1.196 55.145 54.000 -0.085 0.000 0.826 313 D CB -0.713 40.038 40.800 -0.082 0.000 0.978 313 D HN 0.364 nan 8.370 nan 0.000 0.456 314 A N 0.579 123.349 122.820 -0.083 0.000 1.940 314 A HA -0.280 4.041 4.320 0.001 0.000 0.221 314 A C 2.534 180.077 177.584 -0.068 0.000 1.190 314 A CA 1.829 53.823 52.037 -0.071 0.000 0.647 314 A CB -1.108 17.844 19.000 -0.079 0.000 0.821 314 A HN 0.379 nan 8.150 nan 0.000 0.457 315 C N -1.562 117.689 119.300 -0.082 0.000 2.473 315 C HA -0.036 4.425 4.460 0.001 0.000 0.279 315 C C 2.683 177.640 174.990 -0.056 0.000 1.250 315 C CA 0.954 59.924 59.018 -0.081 0.000 1.713 315 C CB -1.262 26.419 27.740 -0.099 0.000 2.066 315 C HN 0.484 nan 8.230 nan 0.000 0.474 316 V N 1.342 121.224 119.914 -0.054 0.000 2.720 316 V HA -0.220 3.901 4.120 0.001 0.000 0.256 316 V C 2.369 178.451 176.094 -0.018 0.000 1.082 316 V CA 1.892 64.172 62.300 -0.034 0.000 1.101 316 V CB -0.837 30.958 31.823 -0.046 0.000 0.693 316 V HN 0.587 nan 8.190 nan 0.000 0.479 317 K N 0.621 121.005 120.400 -0.027 0.000 2.103 317 K HA -0.028 4.293 4.320 0.001 0.000 0.204 317 K C 2.017 178.613 176.600 -0.006 0.000 1.052 317 K CA 1.263 57.539 56.287 -0.018 0.000 0.945 317 K CB -0.190 32.294 32.500 -0.025 0.000 0.722 317 K HN 0.460 nan 8.250 nan 0.000 0.443 318 A N 0.359 123.172 122.820 -0.010 0.000 2.218 318 A HA -0.001 4.319 4.320 0.001 0.000 0.209 318 A C 1.700 179.306 177.584 0.038 0.000 1.168 318 A CA 0.359 52.397 52.037 0.001 0.000 0.804 318 A CB -0.069 18.917 19.000 -0.023 0.000 0.834 318 A HN 0.346 nan 8.150 nan 0.000 0.482 319 Q N -0.277 119.553 119.800 0.049 0.000 2.137 319 Q HA -0.155 4.185 4.340 0.001 0.000 0.198 319 Q C 1.533 177.636 176.000 0.172 0.000 0.960 319 Q CA 1.606 57.491 55.803 0.137 0.000 0.847 319 Q CB 0.047 28.847 28.738 0.103 0.000 0.915 319 Q HN 0.977 nan 8.270 nan 0.000 0.448 320 E N -1.091 119.155 120.200 0.076 0.000 2.489 320 E HA 0.022 4.373 4.350 0.001 0.000 0.204 320 E C 1.563 178.178 176.600 0.024 0.000 1.006 320 E CA 0.641 57.063 56.400 0.037 0.000 0.936 320 E CB 0.330 30.039 29.700 0.014 0.000 1.002 320 E HN 0.077 nan 8.360 nan 0.000 0.488 321 S N 0.319 116.039 115.700 0.033 0.000 2.483 321 S HA 0.239 4.710 4.470 0.001 0.000 0.221 321 S C 1.906 176.524 174.600 0.030 0.000 1.030 321 S CA 0.592 58.805 58.200 0.021 0.000 0.925 321 S CB -0.008 63.199 63.200 0.012 0.000 0.795 321 S HN 0.512 nan 8.310 nan 0.000 0.511 322 G N 0.682 109.516 108.800 0.056 0.000 2.189 322 G HA2 -0.231 3.729 3.960 0.001 0.000 0.267 322 G HA3 -0.231 3.729 3.960 0.001 0.000 0.267 322 G C 0.080 175.001 174.900 0.034 0.000 0.975 322 G CA 0.626 45.764 45.100 0.064 0.000 0.644 322 G HN 0.592 nan 8.290 nan 0.000 0.537 323 Q N -0.435 119.378 119.800 0.021 0.000 2.169 323 Q HA 0.431 4.772 4.340 0.001 0.000 0.234 323 Q C 0.304 176.304 176.000 -0.000 0.000 0.980 323 Q CA -0.649 55.159 55.803 0.008 0.000 0.941 323 Q CB 0.917 29.657 28.738 0.005 0.000 1.199 323 Q HN 0.328 nan 8.270 nan 0.000 0.496 324 K N 2.494 122.891 120.400 -0.005 0.000 2.142 324 K HA 0.073 4.394 4.320 0.001 0.000 0.250 324 K C -0.477 176.114 176.600 -0.014 0.000 1.148 324 K CA -0.121 56.158 56.287 -0.013 0.000 1.040 324 K CB 0.244 32.737 32.500 -0.011 0.000 1.569 324 K HN 0.291 nan 8.250 nan 0.000 0.361 325 E N 1.949 122.138 120.200 -0.019 0.000 2.442 325 E HA -0.040 4.311 4.350 0.001 0.000 0.260 325 E C -0.324 176.262 176.600 -0.024 0.000 1.148 325 E CA 0.243 56.630 56.400 -0.021 0.000 0.976 325 E CB 0.580 30.263 29.700 -0.028 0.000 0.967 325 E HN 0.320 nan 8.360 nan 0.000 0.454 326 K N -0.497 119.891 120.400 -0.021 0.000 2.295 326 K HA 0.449 4.770 4.320 0.001 0.000 0.239 326 K C -1.356 175.229 176.600 -0.025 0.000 0.991 326 K CA -0.786 55.491 56.287 -0.017 0.000 0.845 326 K CB 1.603 34.098 32.500 -0.008 0.000 1.197 326 K HN 0.199 nan 8.250 nan 0.000 0.441 327 V N 2.101 122.004 119.914 -0.019 0.000 2.325 327 V HA 0.401 4.522 4.120 0.001 0.000 0.280 327 V C -0.980 175.101 176.094 -0.022 0.000 1.016 327 V CA -0.853 61.428 62.300 -0.032 0.000 0.818 327 V CB 0.989 32.799 31.823 -0.021 0.000 1.019 327 V HN 0.684 nan 8.190 nan 0.000 0.434 328 E N 4.442 124.629 120.200 -0.021 0.000 2.146 328 E HA 0.632 4.983 4.350 0.001 0.000 0.282 328 E C -0.973 175.635 176.600 0.013 0.000 0.989 328 E CA -0.189 56.216 56.400 0.008 0.000 0.799 328 E CB 1.686 31.400 29.700 0.023 0.000 1.088 328 E HN 0.592 nan 8.360 nan 0.000 0.397 329 L N 3.614 124.866 121.223 0.049 0.000 2.333 329 L HA 0.416 4.756 4.340 0.001 0.000 0.280 329 L C 0.167 177.179 176.870 0.236 0.000 1.004 329 L CA -0.921 53.987 54.840 0.112 0.000 0.820 329 L CB 1.492 43.585 42.059 0.057 0.000 1.247 329 L HN 0.374 nan 8.230 nan 0.000 0.416 330 K N 1.439 122.054 120.400 0.359 0.000 2.380 330 K HA 0.006 4.326 4.320 0.001 0.000 0.267 330 K C -0.051 176.771 176.600 0.369 0.000 0.990 330 K CA -0.209 56.266 56.287 0.314 0.000 0.946 330 K CB 0.597 33.259 32.500 0.271 0.000 0.937 330 K HN 0.398 nan 8.250 nan 0.000 0.491 331 E N 2.097 122.422 120.200 0.209 0.000 2.465 331 E HA -0.096 4.255 4.350 0.001 0.000 0.260 331 E C -0.600 176.030 176.600 0.050 0.000 0.980 331 E CA 0.488 56.968 56.400 0.134 0.000 0.927 331 E CB 0.416 30.153 29.700 0.062 0.000 0.934 331 E HN 0.175 nan 8.360 nan 0.000 0.459 332 K N 5.612 126.000 120.400 -0.020 0.000 2.402 332 K HA 0.098 4.419 4.320 0.001 0.000 0.285 332 K C -2.150 174.246 176.600 -0.341 0.000 1.054 332 K CA -1.484 54.558 56.287 -0.408 0.000 1.001 332 K CB 0.252 32.617 32.500 -0.225 0.000 0.946 332 K HN 0.347 nan 8.250 nan 0.000 0.473 333 P HA -0.031 nan 4.420 nan 0.000 0.266 333 P C 0.165 177.433 177.300 -0.053 0.000 1.195 333 P CA -0.122 62.894 63.100 -0.140 0.000 0.768 333 P CB 0.714 32.401 31.700 -0.023 0.000 0.838 334 E N 1.268 121.459 120.200 -0.016 0.000 2.204 334 E HA -0.159 4.192 4.350 0.001 0.000 0.195 334 E C 1.309 177.926 176.600 0.028 0.000 0.990 334 E CA 0.773 57.174 56.400 0.001 0.000 0.821 334 E CB -0.529 29.173 29.700 0.004 0.000 0.750 334 E HN 0.466 nan 8.360 nan 0.000 0.477 335 F N 0.009 119.846 119.950 -0.189 0.000 2.481 335 F HA -0.224 4.304 4.527 0.001 0.000 0.297 335 F C 0.716 176.234 175.800 -0.469 0.000 1.095 335 F CA 1.016 58.808 58.000 -0.347 0.000 1.465 335 F CB -0.181 38.531 39.000 -0.480 0.000 1.098 335 F HN 0.004 nan 8.300 nan 0.000 0.585 336 Y N -0.254 119.939 120.300 -0.178 0.000 2.641 336 Y HA 0.245 4.796 4.550 0.001 0.000 0.248 336 Y C 0.343 176.148 175.900 -0.160 0.000 1.170 336 Y CA 0.023 57.965 58.100 -0.264 0.000 1.201 336 Y CB -0.179 38.087 38.460 -0.324 0.000 1.232 336 Y HN 0.240 nan 8.280 nan 0.000 0.537 337 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 337 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 337 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481