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 2ywg_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQKNVRNFCI IAHVDHGKST LADRLLEYTG AXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXVKXQAV RXFYKAKDGN TYKLHLIDTP GHVDFSYEVS RALAACEGAL DATA SEQUENCE LLIDASQGIE AQTVANFWKA VEQDLVIIPV INKIDLPSAD VDRVKKQIEE DATA SEQUENCE VLGLDPEEAI LASAKEGIGI EEILEAIVNR IPPPKGDPQK PLKALIFDSY DATA SEQUENCE YDPYRGAVAF VRIFDGEVKP GDKIXLXSTG KEYEVTEVGA QTPKXTKFDK DATA SEQUENCE LSAGDVGYIA ASIKDVRDIR IGDTITHAKN PTKEPVPGFQ PAKPXVYAGI DATA SEQUENCE YPAEDTTYEE LRDALEKYAI NDAAIVYEPE SSPALGXGFR VGFLGLLHXE DATA SEQUENCE IVQERLEREY GVKIITTAPN VIYRVKKKFT DEVIEVRNPX DFPDNAGLIE DATA SEQUENCE YVEEPFVLVT IITPKEYVGP IIQLCQEKRG IQKNXTYLDP NTVYLEYEXP DATA SEQUENCE LSEIIVDFHD KIKSISRGFA SYDYEFIGYR PSDLIKLTVL INKKPVDALS DATA SEQUENCE FIVHADRAQK FARRVAEKLR ETIPRQLFEV HIQVAKGGKV IASERIKPLR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.035 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 Q N 0.832 120.657 119.800 0.041 0.000 2.403 3 Q HA 0.111 4.449 4.340 -0.002 0.000 0.203 3 Q C 1.007 177.045 176.000 0.064 0.000 0.932 3 Q CA 0.453 56.290 55.803 0.057 0.000 0.945 3 Q CB 0.370 29.142 28.738 0.057 0.000 1.045 3 Q HN 0.024 nan 8.270 nan 0.000 0.511 4 K N -0.257 120.177 120.400 0.056 0.000 2.358 4 K HA 0.134 4.453 4.320 -0.002 0.000 0.197 4 K C 0.307 176.975 176.600 0.114 0.000 1.025 4 K CA -0.021 56.311 56.287 0.074 0.000 1.104 4 K CB 0.578 33.110 32.500 0.053 0.000 0.855 4 K HN 0.153 nan 8.250 nan 0.000 0.531 5 N N 0.625 119.378 118.700 0.087 0.000 2.200 5 N HA 0.058 4.797 4.740 -0.002 0.000 0.224 5 N C -0.523 175.136 175.510 0.248 0.000 1.179 5 N CA 0.087 53.200 53.050 0.106 0.000 0.877 5 N CB 1.387 39.766 38.487 -0.181 0.000 1.072 5 N HN -0.148 nan 8.380 nan 0.000 0.519 6 V N 1.794 121.802 119.914 0.158 0.000 2.472 6 V HA 0.401 4.520 4.120 -0.002 0.000 0.290 6 V C 0.230 176.371 176.094 0.079 0.000 1.037 6 V CA -0.637 61.710 62.300 0.077 0.000 0.908 6 V CB 1.948 33.795 31.823 0.040 0.000 0.985 6 V HN 0.007 nan 8.190 nan 0.000 0.454 7 R N 3.383 123.899 120.500 0.027 0.000 2.388 7 R HA 0.413 4.752 4.340 -0.002 0.000 0.314 7 R C -1.058 175.313 176.300 0.120 0.000 0.959 7 R CA -0.528 55.611 56.100 0.065 0.000 0.851 7 R CB 1.338 31.661 30.300 0.039 0.000 1.168 7 R HN 0.614 nan 8.270 nan 0.000 0.472 8 N N 4.545 123.317 118.700 0.120 0.000 2.485 8 N HA 0.275 5.014 4.740 -0.002 0.000 0.243 8 N C -0.460 175.118 175.510 0.114 0.000 0.987 8 N CA -0.098 53.009 53.050 0.095 0.000 0.940 8 N CB 0.808 39.313 38.487 0.029 0.000 1.122 8 N HN 0.411 nan 8.380 nan 0.000 0.509 9 F N -0.042 119.872 119.950 -0.060 0.000 2.664 9 F HA 0.843 5.369 4.527 -0.002 0.000 0.329 9 F C -0.320 175.430 175.800 -0.084 0.000 1.090 9 F CA -1.208 56.748 58.000 -0.073 0.000 0.978 9 F CB 1.031 39.987 39.000 -0.073 0.000 1.378 9 F HN 0.388 nan 8.300 nan 0.000 0.495 10 C N 0.360 119.611 119.300 -0.081 0.000 3.236 10 C HA 0.827 5.286 4.460 -0.002 0.000 0.312 10 C C -0.956 174.071 174.990 0.063 0.000 1.374 10 C CA -1.231 57.678 59.018 -0.181 0.000 1.455 10 C CB 1.170 28.812 27.740 -0.162 0.000 1.834 10 C HN 0.948 nan 8.230 nan 0.000 0.460 11 I N 2.293 122.875 120.570 0.019 0.000 2.339 11 I HA 0.394 4.563 4.170 -0.002 0.000 0.290 11 I C -0.588 175.551 176.117 0.037 0.000 0.994 11 I CA -0.369 60.975 61.300 0.073 0.000 1.191 11 I CB 1.306 39.350 38.000 0.073 0.000 1.343 11 I HN 0.467 nan 8.210 nan 0.000 0.458 12 I N 6.390 126.991 120.570 0.051 0.000 2.347 12 I HA 0.516 4.685 4.170 -0.002 0.000 0.283 12 I C 0.297 176.450 176.117 0.060 0.000 1.058 12 I CA -0.246 61.081 61.300 0.045 0.000 1.202 12 I CB 0.584 38.614 38.000 0.049 0.000 1.386 12 I HN 0.545 nan 8.210 nan 0.000 0.475 13 A N 5.836 128.685 122.820 0.049 0.000 2.401 13 A HA 0.529 4.848 4.320 -0.002 0.000 0.310 13 A C -0.415 177.170 177.584 0.001 0.000 1.075 13 A CA -0.588 51.486 52.037 0.062 0.000 0.746 13 A CB 1.572 20.629 19.000 0.094 0.000 1.277 13 A HN 0.700 nan 8.150 nan 0.000 0.425 14 H N 1.143 120.090 119.070 -0.205 0.000 2.671 14 H HA 0.271 4.826 4.556 -0.002 0.000 0.372 14 H C -0.005 175.142 175.328 -0.302 0.000 1.227 14 H CA 0.306 56.154 56.048 -0.334 0.000 1.426 14 H CB 1.001 30.393 29.762 -0.616 0.000 1.480 14 H HN 0.366 nan 8.280 nan 0.000 0.611 15 V N 4.313 123.949 119.914 -0.463 0.000 2.625 15 V HA -0.171 3.948 4.120 -0.002 0.000 0.305 15 V C 0.575 176.732 176.094 0.106 0.000 1.055 15 V CA 1.076 63.297 62.300 -0.133 0.000 1.209 15 V CB -0.158 31.572 31.823 -0.155 0.000 0.877 15 V HN 0.968 nan 8.190 nan 0.000 0.489 16 D N 2.061 122.525 120.400 0.106 0.000 3.012 16 D HA -0.214 4.425 4.640 -0.002 0.000 0.222 16 D C 0.898 177.364 176.300 0.276 0.000 1.167 16 D CA 1.409 55.507 54.000 0.164 0.000 0.854 16 D CB -1.077 39.813 40.800 0.150 0.000 1.107 16 D HN 0.928 nan 8.370 nan 0.000 0.421 17 H N -0.780 118.347 119.070 0.095 0.000 2.539 17 H HA 0.264 4.819 4.556 -0.001 0.000 0.267 17 H C 1.898 177.257 175.328 0.050 0.000 0.982 17 H CA 0.507 56.603 56.048 0.079 0.000 1.146 17 H CB 0.666 30.485 29.762 0.096 0.000 1.382 17 H HN 0.395 nan 8.280 nan 0.000 0.577 18 G N 1.200 110.091 108.800 0.153 0.000 2.175 18 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.182 18 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.182 18 G C 1.204 176.146 174.900 0.070 0.000 1.003 18 G CA 0.216 45.367 45.100 0.087 0.000 0.666 18 G HN 0.186 nan 8.290 nan 0.000 0.506 19 K N 1.303 121.749 120.400 0.076 0.000 2.032 19 K HA -0.148 4.171 4.320 -0.002 0.000 0.218 19 K C 2.444 179.066 176.600 0.035 0.000 1.054 19 K CA 2.442 58.761 56.287 0.053 0.000 0.941 19 K CB -0.695 31.831 32.500 0.042 0.000 0.720 19 K HN 0.416 nan 8.250 nan 0.000 0.449 20 S N 0.213 115.929 115.700 0.027 0.000 2.356 20 S HA -0.117 4.352 4.470 -0.002 0.000 0.223 20 S C 2.024 176.637 174.600 0.021 0.000 1.032 20 S CA 1.867 60.076 58.200 0.015 0.000 1.005 20 S CB -0.550 62.656 63.200 0.009 0.000 0.867 20 S HN 0.474 nan 8.310 nan 0.000 0.449 21 T N 3.302 117.872 114.554 0.027 0.000 2.529 21 T HA -0.156 4.193 4.350 -0.002 0.000 0.261 21 T C 1.786 176.503 174.700 0.028 0.000 1.110 21 T CA 1.601 63.717 62.100 0.027 0.000 1.192 21 T CB -0.865 68.019 68.868 0.028 0.000 0.864 21 T HN 0.258 nan 8.240 nan 0.000 0.407 22 L N 1.436 122.676 121.223 0.028 0.000 2.230 22 L HA -0.202 4.137 4.340 -0.002 0.000 0.217 22 L C 2.391 179.281 176.870 0.034 0.000 1.090 22 L CA 2.009 56.863 54.840 0.023 0.000 0.771 22 L CB -0.963 41.108 42.059 0.021 0.000 0.892 22 L HN 0.302 nan 8.230 nan 0.000 0.438 23 A N -0.962 121.882 122.820 0.040 0.000 1.873 23 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 23 A C 1.992 179.605 177.584 0.048 0.000 1.186 23 A CA 1.601 53.667 52.037 0.049 0.000 0.616 23 A CB -0.742 18.273 19.000 0.026 0.000 0.823 23 A HN 0.553 nan 8.150 nan 0.000 0.442 24 D N -0.168 120.256 120.400 0.039 0.000 2.104 24 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 24 D C 2.097 178.434 176.300 0.062 0.000 0.994 24 D CA 1.068 55.095 54.000 0.045 0.000 0.830 24 D CB -0.391 40.431 40.800 0.036 0.000 0.959 24 D HN 0.236 nan 8.370 nan 0.000 0.452 25 R N 0.562 121.096 120.500 0.056 0.000 2.115 25 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 25 R C 2.698 179.059 176.300 0.100 0.000 1.133 25 R CA 0.726 56.868 56.100 0.069 0.000 0.935 25 R CB -1.237 29.079 30.300 0.026 0.000 0.853 25 R HN 0.327 nan 8.270 nan 0.000 0.433 26 L N 0.480 121.741 121.223 0.064 0.000 2.012 26 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 26 L C 2.494 179.449 176.870 0.140 0.000 1.073 26 L CA 1.165 56.049 54.840 0.073 0.000 0.748 26 L CB -0.548 41.552 42.059 0.068 0.000 0.891 26 L HN 0.092 nan 8.230 nan 0.000 0.431 27 L N -0.473 120.821 121.223 0.119 0.000 2.005 27 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 27 L C 2.514 179.462 176.870 0.130 0.000 1.072 27 L CA 1.625 56.536 54.840 0.119 0.000 0.744 27 L CB -0.776 41.335 42.059 0.087 0.000 0.895 27 L HN 0.185 nan 8.230 nan 0.000 0.433 28 E N -1.101 119.170 120.200 0.118 0.000 2.048 28 E HA -0.333 4.016 4.350 -0.002 0.000 0.202 28 E C 2.169 178.846 176.600 0.130 0.000 1.021 28 E CA 2.012 58.475 56.400 0.106 0.000 0.825 28 E CB -0.503 29.256 29.700 0.098 0.000 0.756 28 E HN 0.473 nan 8.360 nan 0.000 0.454 29 Y N 1.294 121.626 120.300 0.053 0.000 2.556 29 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 29 Y C 2.244 178.206 175.900 0.103 0.000 1.149 29 Y CA 1.675 59.814 58.100 0.065 0.000 1.329 29 Y CB 0.107 38.594 38.460 0.044 0.000 0.975 29 Y HN 0.155 nan 8.280 nan 0.000 0.561 30 T N -5.591 109.104 114.554 0.235 0.000 3.019 30 T HA 0.230 4.579 4.350 -0.002 0.000 0.247 30 T C 2.084 176.878 174.700 0.157 0.000 0.992 30 T CA 0.390 62.627 62.100 0.229 0.000 1.036 30 T CB -0.766 68.260 68.868 0.263 0.000 1.063 30 T HN 0.208 nan 8.240 nan 0.000 0.476 31 G N 2.492 111.368 108.800 0.128 0.000 2.587 31 G HA2 0.328 4.286 3.960 -0.002 0.000 0.217 31 G HA3 0.328 4.286 3.960 -0.002 0.000 0.217 31 G C 0.627 175.571 174.900 0.073 0.000 1.240 31 G CA 0.926 46.090 45.100 0.106 0.000 0.794 31 G HN 0.988 nan 8.290 nan 0.000 0.580 60 A N 0.123 122.793 122.820 -0.250 0.000 2.715 60 A HA -0.124 4.194 4.320 -0.002 0.000 0.301 60 A C -0.150 177.429 177.584 -0.008 0.000 1.515 60 A CA 1.033 53.054 52.037 -0.027 0.000 0.816 60 A CB -2.251 16.837 19.000 0.147 0.000 1.004 60 A HN 0.838 nan 8.150 nan 0.000 0.483 61 V N 1.040 120.927 119.914 -0.046 0.000 2.450 61 V HA 0.253 4.372 4.120 -0.002 0.000 0.281 61 V C 1.060 177.188 176.094 0.057 0.000 1.019 61 V CA 0.874 63.177 62.300 0.004 0.000 1.062 61 V CB 0.552 32.358 31.823 -0.028 0.000 0.979 61 V HN 0.718 nan 8.190 nan 0.000 0.477 65 Y N 3.078 123.565 120.300 0.312 0.000 2.386 65 Y HA 0.543 5.092 4.550 -0.002 0.000 0.334 65 Y C -1.059 174.995 175.900 0.257 0.000 1.002 65 Y CA -1.544 56.701 58.100 0.242 0.000 1.068 65 Y CB 1.648 40.213 38.460 0.176 0.000 1.203 65 Y HN 0.529 nan 8.280 nan 0.000 0.443 66 K N 4.933 125.042 120.400 -0.485 0.000 2.284 66 K HA 0.806 5.125 4.320 -0.002 0.000 0.287 66 K C -0.616 175.448 176.600 -0.893 0.000 1.081 66 K CA -0.448 55.569 56.287 -0.449 0.000 0.910 66 K CB 1.182 33.541 32.500 -0.234 0.000 1.088 66 K HN 0.598 nan 8.250 nan 0.000 0.478 67 A N 3.327 125.872 122.820 -0.458 0.000 2.271 67 A HA 0.227 4.546 4.320 -0.002 0.000 0.288 67 A C 0.688 178.233 177.584 -0.065 0.000 1.094 67 A CA -0.818 51.072 52.037 -0.246 0.000 0.828 67 A CB 0.536 19.599 19.000 0.105 0.000 1.091 67 A HN 0.777 nan 8.150 nan 0.000 0.493 68 K N 0.854 121.264 120.400 0.018 0.000 2.211 68 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 68 K C 1.143 177.761 176.600 0.029 0.000 1.047 68 K CA 1.643 57.946 56.287 0.027 0.000 0.935 68 K CB -0.245 32.283 32.500 0.046 0.000 0.728 68 K HN 0.891 nan 8.250 nan 0.000 0.452 69 D N -0.610 119.823 120.400 0.055 0.000 2.350 69 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 69 D C 1.261 177.590 176.300 0.048 0.000 0.968 69 D CA 1.410 55.448 54.000 0.063 0.000 0.894 69 D CB 0.278 41.140 40.800 0.103 0.000 0.909 69 D HN 0.265 nan 8.370 nan 0.000 0.520 70 G N 1.068 109.889 108.800 0.034 0.000 1.801 70 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.203 70 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.203 70 G C -0.111 174.773 174.900 -0.026 0.000 2.274 70 G CA -0.067 45.033 45.100 -0.001 0.000 1.481 70 G HN 0.618 nan 8.290 nan 0.000 0.471 71 N N 0.648 119.320 118.700 -0.046 0.000 2.260 71 N HA 0.420 5.159 4.740 -0.002 0.000 0.230 71 N C -0.342 175.087 175.510 -0.134 0.000 1.323 71 N CA 0.626 53.597 53.050 -0.131 0.000 0.897 71 N CB 0.446 38.794 38.487 -0.232 0.000 1.146 71 N HN 0.376 nan 8.380 nan 0.000 0.460 72 T N -0.016 114.435 114.554 -0.172 0.000 2.928 72 T HA 0.289 4.638 4.350 -0.002 0.000 0.284 72 T C -1.012 173.625 174.700 -0.104 0.000 1.008 72 T CA -0.166 61.909 62.100 -0.042 0.000 1.057 72 T CB 0.363 69.221 68.868 -0.015 0.000 1.018 72 T HN 0.349 nan 8.240 nan 0.000 0.493 73 Y N 0.505 120.903 120.300 0.163 0.000 2.485 73 Y HA 0.447 4.995 4.550 -0.002 0.000 0.345 73 Y C 0.452 176.468 175.900 0.194 0.000 0.998 73 Y CA -1.091 57.111 58.100 0.170 0.000 1.059 73 Y CB 1.706 40.257 38.460 0.151 0.000 1.234 73 Y HN 0.348 nan 8.280 nan 0.000 0.461 74 K N 2.996 123.522 120.400 0.210 0.000 2.263 74 K HA 0.388 4.707 4.320 -0.002 0.000 0.282 74 K C -1.662 174.775 176.600 -0.272 0.000 1.089 74 K CA -0.477 55.718 56.287 -0.153 0.000 0.907 74 K CB 0.286 32.682 32.500 -0.173 0.000 1.148 74 K HN 0.493 nan 8.250 nan 0.000 0.470 75 L N 4.246 125.326 121.223 -0.239 0.000 2.295 75 L HA 0.315 4.654 4.340 -0.002 0.000 0.285 75 L C -0.575 176.202 176.870 -0.155 0.000 1.035 75 L CA -0.296 54.485 54.840 -0.097 0.000 0.806 75 L CB 1.374 43.516 42.059 0.139 0.000 1.214 75 L HN 0.592 nan 8.230 nan 0.000 0.426 76 H N 3.520 122.606 119.070 0.025 0.000 2.587 76 H HA 0.456 5.011 4.556 -0.002 0.000 0.325 76 H C -0.862 174.204 175.328 -0.437 0.000 1.012 76 H CA -0.923 55.044 56.048 -0.135 0.000 1.213 76 H CB 1.791 31.485 29.762 -0.114 0.000 1.431 76 H HN 0.352 nan 8.280 nan 0.000 0.492 77 L N 5.362 126.364 121.223 -0.368 0.000 2.255 77 L HA 0.358 4.697 4.340 -0.002 0.000 0.289 77 L C -0.992 175.615 176.870 -0.439 0.000 1.046 77 L CA -0.105 54.291 54.840 -0.740 0.000 0.816 77 L CB -0.008 41.785 42.059 -0.445 0.000 1.197 77 L HN 0.600 nan 8.230 nan 0.000 0.427 78 I N 4.710 124.987 120.570 -0.488 0.000 2.331 78 I HA 0.203 4.372 4.170 -0.002 0.000 0.292 78 I C 0.184 176.151 176.117 -0.249 0.000 0.998 78 I CA -0.380 60.716 61.300 -0.339 0.000 1.267 78 I CB 1.112 38.820 38.000 -0.486 0.000 1.386 78 I HN 0.594 nan 8.210 nan 0.000 0.476 79 D N 5.200 125.506 120.400 -0.158 0.000 2.304 79 D HA 0.211 4.850 4.640 -0.002 0.000 0.250 79 D C -0.506 175.747 176.300 -0.078 0.000 1.107 79 D CA 0.152 54.079 54.000 -0.121 0.000 0.885 79 D CB 1.443 42.167 40.800 -0.126 0.000 1.192 79 D HN 0.533 nan 8.370 nan 0.000 0.436 80 T N 0.649 115.164 114.554 -0.065 0.000 2.824 80 T HA 0.550 4.898 4.350 -0.002 0.000 0.282 80 T C -2.512 172.177 174.700 -0.019 0.000 0.993 80 T CA -1.755 60.324 62.100 -0.035 0.000 0.967 80 T CB 1.714 70.563 68.868 -0.031 0.000 0.960 80 T HN 0.084 nan 8.240 nan 0.000 0.441 81 P HA 0.296 nan 4.420 nan 0.000 0.269 81 P C 0.979 178.330 177.300 0.086 0.000 1.217 81 P CA -0.189 62.926 63.100 0.026 0.000 0.783 81 P CB 0.334 32.086 31.700 0.087 0.000 0.898 82 G N -0.768 108.108 108.800 0.128 0.000 2.742 82 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.204 82 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.204 82 G C 0.325 175.297 174.900 0.120 0.000 1.126 82 G CA 0.295 45.446 45.100 0.085 0.000 0.829 82 G HN 0.572 nan 8.290 nan 0.000 0.574 83 H N 0.415 119.551 119.070 0.110 0.000 2.771 83 H HA 0.104 4.658 4.556 -0.002 0.000 0.364 83 H C 1.522 176.795 175.328 -0.091 0.000 1.133 83 H CA 0.014 56.059 56.048 -0.006 0.000 1.423 83 H CB 1.942 31.711 29.762 0.012 0.000 1.425 83 H HN -0.029 nan 8.280 nan 0.000 0.606 84 V N 3.694 123.200 119.914 -0.680 0.000 2.594 84 V HA -0.229 3.889 4.120 -0.002 0.000 0.253 84 V C 1.134 176.933 176.094 -0.491 0.000 1.069 84 V CA 2.340 64.296 62.300 -0.574 0.000 1.082 84 V CB -0.428 30.902 31.823 -0.820 0.000 0.680 84 V HN 0.752 nan 8.190 nan 0.000 0.469 85 D N 0.343 120.377 120.400 -0.609 0.000 2.190 85 D HA -0.138 4.500 4.640 -0.002 0.000 0.200 85 D C 0.985 176.831 176.300 -0.756 0.000 0.992 85 D CA 1.628 55.238 54.000 -0.650 0.000 0.854 85 D CB -0.218 40.086 40.800 -0.826 0.000 0.936 85 D HN 0.670 nan 8.370 nan 0.000 0.462 86 F N -0.595 119.373 119.950 0.030 0.000 2.850 86 F HA 0.326 4.852 4.527 -0.002 0.000 0.306 86 F C 1.873 177.696 175.800 0.038 0.000 1.162 86 F CA -0.475 57.548 58.000 0.039 0.000 1.327 86 F CB -0.172 38.845 39.000 0.029 0.000 0.953 86 F HN -0.239 nan 8.300 nan 0.000 0.507 87 S N 0.543 116.287 115.700 0.073 0.000 2.372 87 S HA -0.336 4.133 4.470 -0.002 0.000 0.227 87 S C 2.225 176.906 174.600 0.134 0.000 1.044 87 S CA 2.032 60.275 58.200 0.070 0.000 1.050 87 S CB -0.485 62.727 63.200 0.020 0.000 0.901 87 S HN 0.559 nan 8.310 nan 0.000 0.447 88 Y N 1.991 122.324 120.300 0.056 0.000 2.128 88 Y HA -0.131 4.421 4.550 0.003 0.000 0.284 88 Y C 2.094 178.046 175.900 0.087 0.000 1.154 88 Y CA 2.431 60.566 58.100 0.060 0.000 1.149 88 Y CB -0.805 37.677 38.460 0.037 0.000 0.976 88 Y HN 0.347 nan 8.280 nan 0.000 0.505 89 E N -0.456 119.773 120.200 0.048 0.000 2.153 89 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 89 E C 2.299 178.886 176.600 -0.023 0.000 0.988 89 E CA 1.438 57.827 56.400 -0.019 0.000 0.811 89 E CB -0.430 29.361 29.700 0.152 0.000 0.746 89 E HN 0.368 nan 8.360 nan 0.000 0.466 90 V N 0.834 120.767 119.914 0.032 0.000 2.358 90 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 90 V C 2.391 178.468 176.094 -0.028 0.000 1.047 90 V CA 1.885 64.197 62.300 0.019 0.000 1.035 90 V CB -0.613 31.239 31.823 0.048 0.000 0.658 90 V HN 0.447 nan 8.190 nan 0.000 0.452 91 S N 0.247 115.918 115.700 -0.048 0.000 2.400 91 S HA -0.246 4.223 4.470 -0.002 0.000 0.232 91 S C 2.096 176.636 174.600 -0.100 0.000 1.025 91 S CA 1.126 59.291 58.200 -0.058 0.000 0.993 91 S CB -0.362 62.816 63.200 -0.036 0.000 0.808 91 S HN 0.442 nan 8.310 nan 0.000 0.478 92 R N 1.808 122.196 120.500 -0.186 0.000 2.073 92 R HA 0.282 4.621 4.340 -0.002 0.000 0.229 92 R C 2.824 179.114 176.300 -0.018 0.000 1.120 92 R CA 1.383 57.412 56.100 -0.119 0.000 0.967 92 R CB -1.867 28.324 30.300 -0.182 0.000 0.862 92 R HN 0.584 nan 8.270 nan 0.000 0.436 93 A N 1.433 124.239 122.820 -0.022 0.000 1.908 93 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 93 A C 2.394 179.876 177.584 -0.171 0.000 1.181 93 A CA 1.324 53.300 52.037 -0.101 0.000 0.627 93 A CB -0.675 18.292 19.000 -0.055 0.000 0.818 93 A HN 0.202 nan 8.150 nan 0.000 0.445 94 L N -0.876 120.291 121.223 -0.092 0.000 2.046 94 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 94 L C 3.073 179.915 176.870 -0.046 0.000 1.077 94 L CA 1.023 55.821 54.840 -0.072 0.000 0.747 94 L CB -0.642 41.392 42.059 -0.040 0.000 0.896 94 L HN 0.439 nan 8.230 nan 0.000 0.432 95 A N 0.166 122.976 122.820 -0.016 0.000 2.024 95 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 95 A C 2.300 179.962 177.584 0.131 0.000 1.164 95 A CA 1.730 53.798 52.037 0.052 0.000 0.643 95 A CB -0.558 18.481 19.000 0.064 0.000 0.806 95 A HN 0.422 nan 8.150 nan 0.000 0.451 96 A N -2.072 120.744 122.820 -0.008 0.000 2.251 96 A HA 0.365 4.683 4.320 -0.002 0.000 0.209 96 A C 0.770 178.248 177.584 -0.177 0.000 1.187 96 A CA 0.514 52.481 52.037 -0.116 0.000 0.823 96 A CB -0.671 18.033 19.000 -0.492 0.000 0.846 96 A HN 0.509 nan 8.150 nan 0.000 0.486 97 C N -2.572 116.674 119.300 -0.091 0.000 2.668 97 C HA 0.659 5.118 4.460 -0.002 0.000 0.355 97 C C 1.247 176.248 174.990 0.019 0.000 1.277 97 C CA -0.378 58.601 59.018 -0.065 0.000 1.787 97 C CB 1.700 29.388 27.740 -0.086 0.000 2.233 97 C HN 0.582 nan 8.230 nan 0.000 0.495 98 E N -0.240 119.980 120.200 0.034 0.000 2.330 98 E HA 0.322 4.671 4.350 -0.002 0.000 0.200 98 E C 0.729 177.349 176.600 0.034 0.000 0.922 98 E CA 0.548 56.976 56.400 0.047 0.000 0.935 98 E CB 0.501 30.234 29.700 0.055 0.000 0.917 98 E HN 0.869 nan 8.360 nan 0.000 0.491 99 G N -0.760 108.069 108.800 0.049 0.000 2.766 99 G HA2 0.770 4.728 3.960 -0.002 0.000 0.288 99 G HA3 0.770 4.728 3.960 -0.002 0.000 0.288 99 G C -1.486 173.458 174.900 0.074 0.000 1.408 99 G CA -0.270 44.856 45.100 0.043 0.000 0.852 99 G HN 0.152 nan 8.290 nan 0.000 0.487 100 A N -0.775 122.079 122.820 0.057 0.000 2.572 100 A HA 0.712 5.031 4.320 -0.002 0.000 0.295 100 A C -1.881 175.741 177.584 0.064 0.000 1.072 100 A CA -0.524 51.562 52.037 0.081 0.000 0.691 100 A CB 1.715 20.736 19.000 0.035 0.000 1.291 100 A HN 0.700 nan 8.150 nan 0.000 0.404 101 L N 1.508 122.785 121.223 0.090 0.000 2.265 101 L HA 0.463 4.802 4.340 -0.002 0.000 0.289 101 L C -0.370 176.534 176.870 0.056 0.000 1.033 101 L CA -0.257 54.609 54.840 0.044 0.000 0.814 101 L CB 1.047 43.130 42.059 0.039 0.000 1.203 101 L HN 0.627 nan 8.230 nan 0.000 0.423 102 L N 5.129 126.383 121.223 0.051 0.000 2.282 102 L HA 0.395 4.734 4.340 -0.002 0.000 0.287 102 L C -0.557 176.352 176.870 0.064 0.000 1.075 102 L CA -0.217 54.666 54.840 0.071 0.000 0.839 102 L CB 0.548 42.662 42.059 0.092 0.000 1.219 102 L HN 0.463 nan 8.230 nan 0.000 0.434 103 L N 6.558 127.832 121.223 0.084 0.000 2.313 103 L HA 0.460 4.798 4.340 -0.002 0.000 0.282 103 L C -0.494 176.488 176.870 0.187 0.000 1.092 103 L CA 0.577 55.480 54.840 0.104 0.000 0.831 103 L CB 0.277 42.401 42.059 0.108 0.000 1.159 103 L HN 0.496 nan 8.230 nan 0.000 0.442 104 I N 3.828 124.485 120.570 0.145 0.000 2.509 104 I HA 0.274 4.443 4.170 -0.002 0.000 0.293 104 I C -0.803 175.277 176.117 -0.063 0.000 1.020 104 I CA -0.944 60.467 61.300 0.185 0.000 1.088 104 I CB 1.975 40.020 38.000 0.074 0.000 1.267 104 I HN 0.473 nan 8.210 nan 0.000 0.430 105 D N 4.692 124.771 120.400 -0.535 0.000 2.316 105 D HA 0.288 4.927 4.640 -0.002 0.000 0.245 105 D C 0.906 177.025 176.300 -0.301 0.000 1.171 105 D CA -0.207 53.457 54.000 -0.561 0.000 0.856 105 D CB 1.941 42.148 40.800 -0.989 0.000 1.090 105 D HN 0.652 nan 8.370 nan 0.000 0.476 106 A N 3.251 125.975 122.820 -0.159 0.000 2.076 106 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 106 A C 2.044 179.580 177.584 -0.080 0.000 1.160 106 A CA 1.998 53.977 52.037 -0.095 0.000 0.653 106 A CB -0.452 18.509 19.000 -0.065 0.000 0.801 106 A HN 0.627 nan 8.150 nan 0.000 0.455 107 S N -1.782 113.864 115.700 -0.090 0.000 2.439 107 S HA -0.036 4.433 4.470 -0.002 0.000 0.224 107 S C 1.854 176.435 174.600 -0.033 0.000 1.029 107 S CA 0.757 58.929 58.200 -0.047 0.000 0.946 107 S CB -0.138 63.048 63.200 -0.024 0.000 0.797 107 S HN 0.587 nan 8.310 nan 0.000 0.504 108 Q N 1.062 120.820 119.800 -0.070 0.000 2.178 108 Q HA 0.382 4.721 4.340 -0.002 0.000 0.195 108 Q C 1.429 177.425 176.000 -0.007 0.000 0.960 108 Q CA 0.944 56.743 55.803 -0.006 0.000 0.843 108 Q CB -0.242 28.515 28.738 0.031 0.000 0.927 108 Q HN 0.679 nan 8.270 nan 0.000 0.487 109 G N 1.026 109.798 108.800 -0.046 0.000 2.548 109 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.208 109 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.208 109 G C -0.410 174.525 174.900 0.059 0.000 1.308 109 G CA -0.488 44.609 45.100 -0.005 0.000 0.924 109 G HN 0.190 nan 8.290 nan 0.000 0.540 110 I N 1.851 122.442 120.570 0.035 0.000 2.618 110 I HA 0.239 4.408 4.170 -0.002 0.000 0.284 110 I C 0.886 177.015 176.117 0.020 0.000 1.146 110 I CA 0.741 62.062 61.300 0.035 0.000 1.425 110 I CB 0.413 38.417 38.000 0.007 0.000 1.383 110 I HN 0.497 nan 8.210 nan 0.000 0.562 111 E N 3.681 123.847 120.200 -0.056 0.000 2.393 111 E HA 0.473 4.822 4.350 -0.002 0.000 0.265 111 E C 0.589 177.220 176.600 0.051 0.000 0.941 111 E CA -0.718 55.576 56.400 -0.176 0.000 0.801 111 E CB 1.468 30.627 29.700 -0.903 0.000 1.313 111 E HN 0.622 nan 8.360 nan 0.000 0.435 112 A N 0.865 123.785 122.820 0.167 0.000 1.873 112 A HA -0.361 3.958 4.320 -0.002 0.000 0.219 112 A C 1.954 179.706 177.584 0.280 0.000 1.269 112 A CA 2.453 54.648 52.037 0.264 0.000 0.671 112 A CB -0.920 18.226 19.000 0.244 0.000 0.842 112 A HN 0.687 nan 8.150 nan 0.000 0.460 113 Q N -1.535 118.479 119.800 0.356 0.000 2.096 113 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 113 Q C 2.264 178.384 176.000 0.201 0.000 0.982 113 Q CA 1.934 57.841 55.803 0.173 0.000 0.850 113 Q CB -0.520 28.163 28.738 -0.092 0.000 0.901 113 Q HN 0.730 nan 8.270 nan 0.000 0.422 114 T N 0.389 115.098 114.554 0.257 0.000 2.685 114 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 114 T C 1.905 176.689 174.700 0.140 0.000 1.034 114 T CA 1.600 63.790 62.100 0.150 0.000 1.149 114 T CB -0.243 68.682 68.868 0.094 0.000 0.860 114 T HN 0.088 nan 8.240 nan 0.000 0.449 115 V N 1.154 121.170 119.914 0.171 0.000 2.407 115 V HA -0.024 4.095 4.120 -0.002 0.000 0.245 115 V C 2.805 179.110 176.094 0.353 0.000 1.041 115 V CA 1.350 63.774 62.300 0.207 0.000 1.040 115 V CB -1.146 30.845 31.823 0.280 0.000 0.671 115 V HN 0.511 nan 8.190 nan 0.000 0.455 116 A N 0.804 123.817 122.820 0.322 0.000 1.858 116 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 116 A C 2.086 179.824 177.584 0.257 0.000 1.190 116 A CA 2.045 54.272 52.037 0.316 0.000 0.617 116 A CB -0.701 18.413 19.000 0.190 0.000 0.827 116 A HN 0.570 nan 8.150 nan 0.000 0.443 117 N N -0.967 117.837 118.700 0.173 0.000 2.166 117 N HA -0.146 4.592 4.740 -0.002 0.000 0.186 117 N C 1.460 177.027 175.510 0.095 0.000 1.019 117 N CA 1.490 54.609 53.050 0.114 0.000 0.856 117 N CB -0.598 37.940 38.487 0.084 0.000 0.993 117 N HN 0.547 nan 8.380 nan 0.000 0.426 118 F N 0.557 120.471 119.950 -0.059 0.000 2.069 118 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 118 F C 1.977 177.650 175.800 -0.211 0.000 1.113 118 F CA 1.556 59.429 58.000 -0.212 0.000 1.214 118 F CB -0.701 38.051 39.000 -0.413 0.000 0.978 118 F HN 0.018 nan 8.300 nan 0.000 0.474 119 W N 0.943 122.223 121.300 -0.033 0.000 2.363 119 W HA -0.127 4.532 4.660 -0.001 0.000 0.296 119 W C 2.472 178.919 176.519 -0.120 0.000 1.212 119 W CA 1.231 58.505 57.345 -0.118 0.000 1.260 119 W CB -0.377 29.123 29.460 0.066 0.000 1.131 119 W HN -0.080 nan 8.180 nan 0.000 0.530 120 K N 0.067 120.562 120.400 0.159 0.000 2.097 120 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 120 K C 2.254 178.854 176.600 -0.000 0.000 1.049 120 K CA 1.431 57.769 56.287 0.085 0.000 0.933 120 K CB -0.551 31.994 32.500 0.074 0.000 0.717 120 K HN 0.123 nan 8.250 nan 0.000 0.442 121 A N 0.997 123.770 122.820 -0.079 0.000 1.930 121 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 121 A C 2.342 179.819 177.584 -0.179 0.000 1.175 121 A CA 1.201 53.159 52.037 -0.131 0.000 0.627 121 A CB -0.498 18.401 19.000 -0.168 0.000 0.815 121 A HN 0.067 nan 8.150 nan 0.000 0.443 122 V N 0.235 119.978 119.914 -0.285 0.000 2.427 122 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 122 V C 2.166 178.233 176.094 -0.045 0.000 1.051 122 V CA 2.054 64.215 62.300 -0.232 0.000 1.048 122 V CB -0.893 30.758 31.823 -0.286 0.000 0.666 122 V HN 0.628 nan 8.190 nan 0.000 0.456 123 E N -0.101 120.107 120.200 0.013 0.000 2.401 123 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 123 E C 1.755 178.363 176.600 0.012 0.000 1.023 123 E CA 0.639 57.060 56.400 0.036 0.000 0.859 123 E CB 0.002 29.736 29.700 0.056 0.000 0.780 123 E HN 0.579 nan 8.360 nan 0.000 0.523 124 Q N 0.049 119.844 119.800 -0.009 0.000 2.247 124 Q HA 0.020 4.359 4.340 -0.002 0.000 0.211 124 Q C -0.524 175.470 176.000 -0.010 0.000 0.861 124 Q CA 0.155 55.955 55.803 -0.006 0.000 0.949 124 Q CB 0.698 29.432 28.738 -0.008 0.000 1.115 124 Q HN 0.182 nan 8.270 nan 0.000 0.507 125 D N 0.947 121.335 120.400 -0.021 0.000 2.699 125 D HA -0.178 4.461 4.640 -0.002 0.000 0.239 125 D C -0.432 175.856 176.300 -0.020 0.000 1.136 125 D CA 0.582 54.571 54.000 -0.018 0.000 0.668 125 D CB -1.380 39.420 40.800 -0.001 0.000 1.060 125 D HN 0.287 nan 8.370 nan 0.000 0.429 126 L N -0.199 120.998 121.223 -0.043 0.000 2.379 126 L HA 0.417 4.756 4.340 -0.002 0.000 0.269 126 L C 0.985 177.830 176.870 -0.040 0.000 1.084 126 L CA -0.987 53.833 54.840 -0.033 0.000 0.802 126 L CB 1.546 43.581 42.059 -0.040 0.000 1.175 126 L HN -0.235 nan 8.230 nan 0.000 0.448 127 V N 3.495 123.398 119.914 -0.018 0.000 2.389 127 V HA 0.134 4.253 4.120 -0.002 0.000 0.264 127 V C 0.211 176.296 176.094 -0.015 0.000 1.049 127 V CA -0.291 61.999 62.300 -0.016 0.000 0.932 127 V CB 0.919 32.736 31.823 -0.011 0.000 1.011 127 V HN 0.346 nan 8.190 nan 0.000 0.475 128 I N 6.640 127.203 120.570 -0.012 0.000 2.371 128 I HA 0.325 4.494 4.170 -0.002 0.000 0.290 128 I C 0.176 176.306 176.117 0.021 0.000 1.028 128 I CA 0.223 61.534 61.300 0.018 0.000 1.345 128 I CB 0.958 39.005 38.000 0.079 0.000 1.407 128 I HN 0.404 nan 8.210 nan 0.000 0.501 129 I N 8.974 129.548 120.570 0.007 0.000 2.390 129 I HA 0.300 4.469 4.170 -0.002 0.000 0.283 129 I C -2.165 173.947 176.117 -0.010 0.000 1.016 129 I CA -1.927 59.361 61.300 -0.019 0.000 1.151 129 I CB 1.417 39.380 38.000 -0.061 0.000 1.293 129 I HN 0.348 nan 8.210 nan 0.000 0.458 130 P HA 0.088 nan 4.420 nan 0.000 0.271 130 P C -0.694 176.591 177.300 -0.024 0.000 1.216 130 P CA -0.014 63.079 63.100 -0.012 0.000 0.776 130 P CB 1.770 33.453 31.700 -0.028 0.000 0.881 131 V N 5.369 125.275 119.914 -0.013 0.000 2.509 131 V HA 0.239 4.358 4.120 -0.002 0.000 0.289 131 V C 0.338 176.424 176.094 -0.013 0.000 1.026 131 V CA -0.488 61.799 62.300 -0.022 0.000 0.872 131 V CB 1.407 33.217 31.823 -0.023 0.000 1.017 131 V HN 0.411 nan 8.190 nan 0.000 0.436 132 I N 4.392 124.946 120.570 -0.027 0.000 2.379 132 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 132 I C 0.277 176.373 176.117 -0.035 0.000 1.063 132 I CA 0.206 61.487 61.300 -0.032 0.000 1.351 132 I CB 0.702 38.679 38.000 -0.039 0.000 1.410 132 I HN 0.575 nan 8.210 nan 0.000 0.505 133 N N 5.426 124.103 118.700 -0.039 0.000 2.459 133 N HA 0.330 5.069 4.740 -0.002 0.000 0.288 133 N C -0.398 175.081 175.510 -0.051 0.000 1.186 133 N CA -0.555 52.474 53.050 -0.035 0.000 0.917 133 N CB 1.005 39.485 38.487 -0.011 0.000 1.219 133 N HN 0.431 nan 8.380 nan 0.000 0.525 134 K N 0.535 120.914 120.400 -0.034 0.000 3.291 134 K HA -0.140 4.179 4.320 -0.002 0.000 0.290 134 K C 0.812 177.393 176.600 -0.033 0.000 1.235 134 K CA 0.881 57.148 56.287 -0.032 0.000 0.848 134 K CB -2.020 30.452 32.500 -0.046 0.000 1.295 134 K HN 0.673 nan 8.250 nan 0.000 0.497 135 I N -1.432 119.120 120.570 -0.030 0.000 3.083 135 I HA -0.153 4.016 4.170 -0.002 0.000 0.273 135 I C 1.764 177.870 176.117 -0.019 0.000 1.297 135 I CA 1.517 62.801 61.300 -0.027 0.000 1.452 135 I CB -0.294 37.690 38.000 -0.027 0.000 1.078 135 I HN 0.194 nan 8.210 nan 0.000 0.484 136 D N 1.779 122.170 120.400 -0.015 0.000 2.317 136 D HA -0.044 4.595 4.640 -0.002 0.000 0.211 136 D C 1.009 177.305 176.300 -0.007 0.000 0.966 136 D CA 0.154 54.148 54.000 -0.009 0.000 0.876 136 D CB -0.044 40.753 40.800 -0.005 0.000 0.927 136 D HN 0.415 nan 8.370 nan 0.000 0.519 137 L N 1.072 122.289 121.223 -0.010 0.000 2.461 137 L HA 0.076 4.415 4.340 -0.002 0.000 0.272 137 L C -1.210 175.657 176.870 -0.006 0.000 1.197 137 L CA -1.307 53.530 54.840 -0.006 0.000 0.836 137 L CB 0.659 42.712 42.059 -0.009 0.000 1.105 137 L HN -0.207 nan 8.230 nan 0.000 0.477 138 P HA -0.119 nan 4.420 nan 0.000 0.216 138 P C 1.463 178.761 177.300 -0.003 0.000 1.153 138 P CA 0.978 64.077 63.100 -0.001 0.000 0.844 138 P CB 0.205 31.907 31.700 0.003 0.000 0.787 139 S N -0.761 114.939 115.700 0.001 0.000 2.474 139 S HA 0.081 4.550 4.470 -0.002 0.000 0.235 139 S C 1.203 175.796 174.600 -0.011 0.000 0.997 139 S CA 0.235 58.434 58.200 -0.000 0.000 0.949 139 S CB -1.260 61.949 63.200 0.014 0.000 0.766 139 S HN 0.166 nan 8.310 nan 0.000 0.517 140 A N 1.810 124.620 122.820 -0.016 0.000 2.561 140 A HA 0.336 4.655 4.320 -0.002 0.000 0.234 140 A C 0.195 177.764 177.584 -0.026 0.000 1.055 140 A CA 0.196 52.217 52.037 -0.026 0.000 0.756 140 A CB -0.049 18.935 19.000 -0.027 0.000 0.986 140 A HN 0.343 nan 8.150 nan 0.000 0.505 141 D N 2.397 122.778 120.400 -0.032 0.000 2.328 141 D HA 0.317 4.956 4.640 -0.002 0.000 0.243 141 D C 0.608 176.888 176.300 -0.032 0.000 1.324 141 D CA -0.412 53.570 54.000 -0.030 0.000 0.966 141 D CB 0.962 41.744 40.800 -0.030 0.000 1.324 141 D HN 0.086 nan 8.370 nan 0.000 0.549 142 V N 2.522 122.418 119.914 -0.031 0.000 2.270 142 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 142 V C 1.660 177.736 176.094 -0.030 0.000 1.043 142 V CA 1.465 63.746 62.300 -0.032 0.000 1.014 142 V CB -0.207 31.598 31.823 -0.029 0.000 0.645 142 V HN 0.483 nan 8.190 nan 0.000 0.447 143 D N -0.455 119.929 120.400 -0.027 0.000 2.271 143 D HA -0.193 4.446 4.640 -0.002 0.000 0.207 143 D C 2.165 178.450 176.300 -0.026 0.000 0.983 143 D CA 1.166 55.150 54.000 -0.025 0.000 0.878 143 D CB -0.200 40.586 40.800 -0.023 0.000 0.920 143 D HN 0.341 nan 8.370 nan 0.000 0.479 144 R N 0.594 121.078 120.500 -0.027 0.000 2.056 144 R HA -0.069 4.269 4.340 -0.002 0.000 0.227 144 R C 2.062 178.345 176.300 -0.028 0.000 1.149 144 R CA 1.276 57.361 56.100 -0.027 0.000 0.937 144 R CB -0.813 29.470 30.300 -0.028 0.000 0.835 144 R HN -0.019 nan 8.270 nan 0.000 0.430 145 V N 1.689 121.583 119.914 -0.033 0.000 2.332 145 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 145 V C 2.276 178.344 176.094 -0.043 0.000 1.055 145 V CA 2.306 64.584 62.300 -0.037 0.000 1.038 145 V CB -0.560 31.238 31.823 -0.040 0.000 0.651 145 V HN 0.376 nan 8.190 nan 0.000 0.450 146 K N -0.085 120.291 120.400 -0.040 0.000 2.097 146 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 146 K C 2.280 178.855 176.600 -0.042 0.000 1.049 146 K CA 1.521 57.783 56.287 -0.042 0.000 0.933 146 K CB -0.192 32.288 32.500 -0.034 0.000 0.717 146 K HN 0.268 nan 8.250 nan 0.000 0.442 147 K N 1.320 121.699 120.400 -0.035 0.000 2.026 147 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 147 K C 2.108 178.686 176.600 -0.036 0.000 1.048 147 K CA 1.469 57.738 56.287 -0.030 0.000 0.929 147 K CB 0.077 32.564 32.500 -0.023 0.000 0.713 147 K HN 0.139 nan 8.250 nan 0.000 0.439 148 Q N 0.032 119.809 119.800 -0.039 0.000 2.020 148 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 148 Q C 2.160 178.107 176.000 -0.088 0.000 0.982 148 Q CA 1.787 57.562 55.803 -0.048 0.000 0.838 148 Q CB -0.240 28.474 28.738 -0.039 0.000 0.899 148 Q HN 0.332 nan 8.270 nan 0.000 0.423 149 I N 0.856 121.366 120.570 -0.099 0.000 2.113 149 I HA -0.374 3.795 4.170 -0.002 0.000 0.242 149 I C 2.581 178.613 176.117 -0.142 0.000 1.064 149 I CA 1.657 62.871 61.300 -0.144 0.000 1.320 149 I CB -0.372 37.562 38.000 -0.109 0.000 1.028 149 I HN 0.373 nan 8.210 nan 0.000 0.406 150 E N 1.046 121.194 120.200 -0.088 0.000 2.006 150 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 150 E C 2.074 178.639 176.600 -0.058 0.000 0.993 150 E CA 1.490 57.851 56.400 -0.065 0.000 0.808 150 E CB -0.044 29.632 29.700 -0.040 0.000 0.764 150 E HN 0.465 nan 8.360 nan 0.000 0.449 151 E N -0.115 120.058 120.200 -0.044 0.000 2.058 151 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 151 E C 2.213 178.791 176.600 -0.037 0.000 0.997 151 E CA 1.658 58.042 56.400 -0.026 0.000 0.801 151 E CB 0.102 29.795 29.700 -0.011 0.000 0.746 151 E HN 0.183 nan 8.360 nan 0.000 0.450 152 V N 0.914 120.785 119.914 -0.071 0.000 2.379 152 V HA -0.126 3.993 4.120 -0.002 0.000 0.243 152 V C 2.138 178.130 176.094 -0.170 0.000 1.035 152 V CA 1.103 63.346 62.300 -0.095 0.000 1.035 152 V CB -0.246 31.517 31.823 -0.100 0.000 0.673 152 V HN 0.237 nan 8.190 nan 0.000 0.457 153 L N 0.404 121.437 121.223 -0.317 0.000 2.446 153 L HA 0.272 4.611 4.340 -0.002 0.000 0.219 153 L C 1.736 178.397 176.870 -0.349 0.000 1.116 153 L CA 0.974 55.428 54.840 -0.642 0.000 0.844 153 L CB -0.582 40.945 42.059 -0.887 0.000 0.970 153 L HN 0.623 nan 8.230 nan 0.000 0.457 154 G N 1.231 109.942 108.800 -0.149 0.000 2.176 154 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 154 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 154 G C 0.049 174.932 174.900 -0.029 0.000 1.024 154 G CA 0.087 45.165 45.100 -0.036 0.000 0.755 154 G HN 0.240 nan 8.290 nan 0.000 0.507 155 L N -0.549 120.627 121.223 -0.077 0.000 2.334 155 L HA 0.543 4.882 4.340 -0.002 0.000 0.270 155 L C 0.239 177.087 176.870 -0.036 0.000 1.018 155 L CA -1.112 53.703 54.840 -0.042 0.000 0.811 155 L CB 1.269 43.288 42.059 -0.066 0.000 1.271 155 L HN 0.138 nan 8.230 nan 0.000 0.443 156 D N 1.739 122.127 120.400 -0.020 0.000 2.338 156 D HA 0.144 4.782 4.640 -0.002 0.000 0.255 156 D C -1.760 174.523 176.300 -0.028 0.000 1.237 156 D CA -1.673 52.315 54.000 -0.019 0.000 0.883 156 D CB 1.332 42.125 40.800 -0.012 0.000 1.087 156 D HN 0.133 nan 8.370 nan 0.000 0.485 157 P HA -0.166 nan 4.420 nan 0.000 0.219 157 P C 0.698 177.980 177.300 -0.030 0.000 1.144 157 P CA 0.865 63.944 63.100 -0.035 0.000 0.806 157 P CB 0.274 31.955 31.700 -0.032 0.000 0.771 158 E N -0.672 119.513 120.200 -0.025 0.000 2.285 158 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 158 E C 1.680 178.265 176.600 -0.026 0.000 0.997 158 E CA 0.759 57.145 56.400 -0.023 0.000 0.845 158 E CB -0.439 29.250 29.700 -0.018 0.000 0.782 158 E HN 0.382 nan 8.360 nan 0.000 0.491 159 E N 0.736 120.920 120.200 -0.026 0.000 2.285 159 E HA 0.043 4.392 4.350 -0.002 0.000 0.194 159 E C 0.682 177.261 176.600 -0.035 0.000 0.997 159 E CA 0.181 56.563 56.400 -0.029 0.000 0.845 159 E CB -0.177 29.509 29.700 -0.023 0.000 0.782 159 E HN 0.087 nan 8.360 nan 0.000 0.491 160 A N 1.627 124.426 122.820 -0.036 0.000 2.565 160 A HA 0.104 4.423 4.320 -0.002 0.000 0.237 160 A C 0.306 177.865 177.584 -0.042 0.000 1.053 160 A CA 0.278 52.292 52.037 -0.039 0.000 0.755 160 A CB -0.141 18.835 19.000 -0.039 0.000 0.980 160 A HN 0.130 nan 8.150 nan 0.000 0.506 161 I N 3.515 124.057 120.570 -0.047 0.000 2.330 161 I HA 0.173 4.342 4.170 -0.002 0.000 0.286 161 I C -0.366 175.722 176.117 -0.048 0.000 1.025 161 I CA -0.257 61.011 61.300 -0.054 0.000 1.197 161 I CB 0.969 38.925 38.000 -0.072 0.000 1.358 161 I HN 0.523 nan 8.210 nan 0.000 0.467 162 L N 6.548 127.745 121.223 -0.043 0.000 2.416 162 L HA 0.620 4.959 4.340 -0.002 0.000 0.272 162 L C 0.390 177.235 176.870 -0.042 0.000 1.161 162 L CA 0.078 54.895 54.840 -0.039 0.000 0.845 162 L CB 0.510 42.550 42.059 -0.033 0.000 1.119 162 L HN 0.744 nan 8.230 nan 0.000 0.464 163 A N 2.246 125.043 122.820 -0.038 0.000 2.583 163 A HA 0.585 4.904 4.320 -0.002 0.000 0.292 163 A C -1.094 176.472 177.584 -0.030 0.000 1.045 163 A CA -0.500 51.514 52.037 -0.039 0.000 0.672 163 A CB 1.734 20.703 19.000 -0.052 0.000 1.283 163 A HN 0.459 nan 8.150 nan 0.000 0.419 164 S N 0.153 115.838 115.700 -0.024 0.000 2.659 164 S HA 0.596 5.065 4.470 -0.002 0.000 0.312 164 S C 0.793 175.388 174.600 -0.010 0.000 1.114 164 S CA 0.355 58.546 58.200 -0.015 0.000 1.063 164 S CB 1.170 64.365 63.200 -0.009 0.000 0.996 164 S HN 2.038 nan 8.310 nan 0.000 0.478 165 A N 5.083 127.900 122.820 -0.005 0.000 1.898 165 A HA 0.105 4.424 4.320 -0.002 0.000 0.214 165 A C 1.953 179.544 177.584 0.012 0.000 1.183 165 A CA 1.032 53.071 52.037 0.003 0.000 0.622 165 A CB -0.539 18.466 19.000 0.008 0.000 0.824 165 A HN 0.826 nan 8.150 nan 0.000 0.444 166 K N -0.678 119.729 120.400 0.011 0.000 2.228 166 K HA -0.247 4.072 4.320 -0.002 0.000 0.205 166 K C 1.544 178.154 176.600 0.016 0.000 1.045 166 K CA 1.937 58.232 56.287 0.014 0.000 0.931 166 K CB -0.009 32.498 32.500 0.011 0.000 0.727 166 K HN 0.518 nan 8.250 nan 0.000 0.458 167 E N -2.143 118.066 120.200 0.014 0.000 2.205 167 E HA 0.195 4.544 4.350 -0.002 0.000 0.219 167 E C 0.822 177.438 176.600 0.027 0.000 0.948 167 E CA 1.115 57.526 56.400 0.019 0.000 0.993 167 E CB 0.528 30.236 29.700 0.014 0.000 1.441 167 E HN 0.267 nan 8.360 nan 0.000 0.511 168 G N -0.192 108.621 108.800 0.022 0.000 4.254 168 G HA2 0.003 3.962 3.960 -0.002 0.000 0.221 168 G HA3 0.003 3.962 3.960 -0.002 0.000 0.221 168 G C -0.487 174.421 174.900 0.013 0.000 0.838 168 G CA -0.511 44.608 45.100 0.031 0.000 1.093 168 G HN 0.077 nan 8.290 nan 0.000 0.761 169 I N 1.756 122.325 120.570 -0.001 0.000 2.421 169 I HA 0.443 4.612 4.170 -0.002 0.000 0.291 169 I C 1.531 177.625 176.117 -0.038 0.000 1.089 169 I CA 1.315 62.608 61.300 -0.011 0.000 1.354 169 I CB 0.723 38.719 38.000 -0.008 0.000 1.413 169 I HN 0.480 nan 8.210 nan 0.000 0.513 170 G N 4.981 113.748 108.800 -0.055 0.000 2.176 170 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.232 170 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.232 170 G C 0.806 175.612 174.900 -0.157 0.000 0.986 170 G CA -0.127 44.920 45.100 -0.088 0.000 0.643 170 G HN 0.478 nan 8.290 nan 0.000 0.522 171 I N 1.335 121.786 120.570 -0.199 0.000 2.127 171 I HA -0.113 4.056 4.170 -0.002 0.000 0.241 171 I C 2.435 178.226 176.117 -0.543 0.000 1.075 171 I CA 2.302 63.392 61.300 -0.349 0.000 1.334 171 I CB -1.165 36.606 38.000 -0.382 0.000 1.040 171 I HN 0.563 nan 8.210 nan 0.000 0.405 172 E N 1.032 120.869 120.200 -0.605 0.000 2.051 172 E HA -0.274 4.075 4.350 -0.002 0.000 0.192 172 E C 2.165 178.605 176.600 -0.267 0.000 0.991 172 E CA 1.368 57.475 56.400 -0.489 0.000 0.799 172 E CB -0.095 29.537 29.700 -0.114 0.000 0.748 172 E HN 0.464 nan 8.360 nan 0.000 0.449 173 E N 0.144 120.233 120.200 -0.184 0.000 2.187 173 E HA -0.223 4.126 4.350 -0.002 0.000 0.199 173 E C 2.053 178.544 176.600 -0.183 0.000 1.004 173 E CA 1.331 57.651 56.400 -0.133 0.000 0.813 173 E CB -0.051 29.589 29.700 -0.100 0.000 0.736 173 E HN 0.403 nan 8.360 nan 0.000 0.468 174 I N 0.194 120.613 120.570 -0.250 0.000 2.235 174 I HA -0.243 3.926 4.170 -0.002 0.000 0.241 174 I C 2.303 178.188 176.117 -0.387 0.000 1.085 174 I CA 0.582 61.712 61.300 -0.283 0.000 1.378 174 I CB -0.149 37.686 38.000 -0.274 0.000 1.076 174 I HN 0.163 nan 8.210 nan 0.000 0.415 175 L N 0.465 121.379 121.223 -0.515 0.000 2.187 175 L HA -0.222 4.117 4.340 -0.002 0.000 0.213 175 L C 2.611 179.134 176.870 -0.578 0.000 1.100 175 L CA 1.119 55.515 54.840 -0.740 0.000 0.765 175 L CB -0.524 40.790 42.059 -1.242 0.000 0.904 175 L HN 0.285 nan 8.230 nan 0.000 0.437 176 E N 0.064 120.067 120.200 -0.328 0.000 2.028 176 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 176 E C 2.344 178.839 176.600 -0.174 0.000 0.988 176 E CA 1.334 57.653 56.400 -0.136 0.000 0.799 176 E CB -0.267 29.399 29.700 -0.056 0.000 0.755 176 E HN 0.458 nan 8.360 nan 0.000 0.447 177 A N 1.665 124.370 122.820 -0.191 0.000 1.873 177 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 177 A C 2.380 179.841 177.584 -0.206 0.000 1.193 177 A CA 1.626 53.560 52.037 -0.171 0.000 0.629 177 A CB -0.910 17.990 19.000 -0.166 0.000 0.826 177 A HN 0.194 nan 8.150 nan 0.000 0.447 178 I N -1.137 119.252 120.570 -0.301 0.000 2.091 178 I HA -0.267 3.902 4.170 -0.002 0.000 0.239 178 I C 2.441 178.395 176.117 -0.271 0.000 1.061 178 I CA 1.729 62.821 61.300 -0.346 0.000 1.317 178 I CB -0.478 37.172 38.000 -0.583 0.000 1.031 178 I HN 0.251 nan 8.210 nan 0.000 0.401 179 V N 1.330 121.056 119.914 -0.314 0.000 2.287 179 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 179 V C 2.163 178.103 176.094 -0.257 0.000 1.053 179 V CA 2.245 64.319 62.300 -0.376 0.000 1.027 179 V CB -0.571 30.939 31.823 -0.522 0.000 0.646 179 V HN 0.449 nan 8.190 nan 0.000 0.447 180 N N -0.352 118.241 118.700 -0.178 0.000 2.207 180 N HA -0.043 4.696 4.740 -0.002 0.000 0.182 180 N C 1.900 177.365 175.510 -0.074 0.000 1.020 180 N CA 1.222 54.210 53.050 -0.102 0.000 0.858 180 N CB -0.184 38.259 38.487 -0.074 0.000 0.991 180 N HN 0.522 nan 8.380 nan 0.000 0.427 181 R N 0.366 120.815 120.500 -0.085 0.000 2.127 181 R HA 0.238 4.577 4.340 -0.002 0.000 0.217 181 R C 0.669 176.939 176.300 -0.049 0.000 1.074 181 R CA 0.360 56.424 56.100 -0.060 0.000 0.991 181 R CB 0.218 30.479 30.300 -0.065 0.000 0.895 181 R HN 0.121 nan 8.270 nan 0.000 0.450 182 I N 4.646 125.177 120.570 -0.066 0.000 2.352 182 I HA 0.138 4.307 4.170 -0.002 0.000 0.290 182 I C -1.949 174.160 176.117 -0.014 0.000 1.036 182 I CA -2.373 58.905 61.300 -0.036 0.000 1.336 182 I CB 1.052 39.028 38.000 -0.041 0.000 1.407 182 I HN -0.133 nan 8.210 nan 0.000 0.497 183 P HA 0.164 nan 4.420 nan 0.000 0.270 183 P C -2.647 174.680 177.300 0.045 0.000 1.223 183 P CA -1.160 61.957 63.100 0.029 0.000 0.785 183 P CB -0.017 31.703 31.700 0.034 0.000 0.923 184 P HA 0.328 nan 4.420 nan 0.000 0.283 184 P C -2.452 174.893 177.300 0.075 0.000 1.271 184 P CA -2.443 60.703 63.100 0.076 0.000 0.841 184 P CB -0.537 31.221 31.700 0.097 0.000 1.122 185 P HA 0.005 nan 4.420 nan 0.000 0.270 185 P C -0.021 177.333 177.300 0.090 0.000 1.221 185 P CA 0.499 63.648 63.100 0.082 0.000 0.788 185 P CB 0.516 32.252 31.700 0.059 0.000 0.904 186 K N 0.178 120.647 120.400 0.115 0.000 2.589 186 K HA 0.273 4.591 4.320 -0.002 0.000 0.198 186 K C 0.885 177.553 176.600 0.114 0.000 1.114 186 K CA -0.313 56.035 56.287 0.103 0.000 1.070 186 K CB 1.061 33.616 32.500 0.091 0.000 0.860 186 K HN 0.517 nan 8.250 nan 0.000 0.536 187 G N 0.843 109.726 108.800 0.138 0.000 2.528 187 G HA2 0.131 4.090 3.960 -0.002 0.000 0.289 187 G HA3 0.131 4.090 3.960 -0.002 0.000 0.289 187 G C -1.101 173.858 174.900 0.098 0.000 1.192 187 G CA -0.112 45.072 45.100 0.141 0.000 0.921 187 G HN 0.023 nan 8.290 nan 0.000 0.512 188 D N -0.281 120.172 120.400 0.090 0.000 2.349 188 D HA 0.332 4.971 4.640 -0.002 0.000 0.232 188 D C -1.354 174.989 176.300 0.072 0.000 1.071 188 D CA -2.438 51.604 54.000 0.071 0.000 0.832 188 D CB 2.167 43.003 40.800 0.060 0.000 1.086 188 D HN 0.034 nan 8.370 nan 0.000 0.504 189 P HA -0.081 nan 4.420 nan 0.000 0.239 189 P C 0.531 177.870 177.300 0.065 0.000 1.184 189 P CA 0.592 63.731 63.100 0.064 0.000 0.760 189 P CB 0.608 32.341 31.700 0.056 0.000 0.884 190 Q N -0.489 119.346 119.800 0.058 0.000 2.396 190 Q HA 0.145 4.484 4.340 -0.002 0.000 0.209 190 Q C 0.964 176.999 176.000 0.059 0.000 0.906 190 Q CA 0.492 56.327 55.803 0.052 0.000 0.927 190 Q CB 0.252 29.014 28.738 0.040 0.000 1.069 190 Q HN 0.392 nan 8.270 nan 0.000 0.523 191 K N 1.438 121.877 120.400 0.066 0.000 2.120 191 K HA 0.278 4.597 4.320 -0.002 0.000 0.245 191 K C -2.335 174.319 176.600 0.090 0.000 1.024 191 K CA -1.772 54.556 56.287 0.068 0.000 0.906 191 K CB -0.279 32.259 32.500 0.064 0.000 1.051 191 K HN -0.145 nan 8.250 nan 0.000 0.491 192 P HA -0.079 nan 4.420 nan 0.000 0.267 192 P C -0.603 176.760 177.300 0.106 0.000 1.200 192 P CA -0.250 62.927 63.100 0.128 0.000 0.772 192 P CB 0.316 32.074 31.700 0.098 0.000 0.855 193 L N 3.649 124.930 121.223 0.097 0.000 2.540 193 L HA 0.079 4.418 4.340 -0.002 0.000 0.276 193 L C 0.252 177.100 176.870 -0.037 0.000 1.212 193 L CA 0.984 55.779 54.840 -0.074 0.000 0.893 193 L CB -0.687 41.050 42.059 -0.536 0.000 1.138 193 L HN 0.283 nan 8.230 nan 0.000 0.491 194 K N 4.540 124.955 120.400 0.025 0.000 2.690 194 K HA 0.730 5.049 4.320 -0.002 0.000 0.243 194 K C -1.725 174.965 176.600 0.150 0.000 0.982 194 K CA -0.330 56.007 56.287 0.084 0.000 0.955 194 K CB 1.050 33.623 32.500 0.122 0.000 1.185 194 K HN 0.774 nan 8.250 nan 0.000 0.467 195 A N 4.137 127.018 122.820 0.102 0.000 2.343 195 A HA 0.500 4.819 4.320 -0.002 0.000 0.308 195 A C -1.434 176.241 177.584 0.151 0.000 1.092 195 A CA -0.780 51.320 52.037 0.105 0.000 0.751 195 A CB 1.024 20.026 19.000 0.004 0.000 1.203 195 A HN 0.688 nan 8.150 nan 0.000 0.452 196 L N 3.656 125.032 121.223 0.256 0.000 2.331 196 L HA 0.547 4.886 4.340 -0.002 0.000 0.278 196 L C -0.520 176.487 176.870 0.228 0.000 1.106 196 L CA 0.089 55.099 54.840 0.283 0.000 0.824 196 L CB 0.256 42.591 42.059 0.460 0.000 1.142 196 L HN 0.564 nan 8.230 nan 0.000 0.443 197 I N 6.589 127.250 120.570 0.152 0.000 2.337 197 I HA 0.119 4.288 4.170 -0.002 0.000 0.291 197 I C 0.202 176.410 176.117 0.151 0.000 1.046 197 I CA 0.025 61.365 61.300 0.067 0.000 1.324 197 I CB 0.385 38.395 38.000 0.016 0.000 1.409 197 I HN 0.803 nan 8.210 nan 0.000 0.494 198 F N 2.430 122.422 119.950 0.070 0.000 2.682 198 F HA 0.542 5.067 4.527 -0.003 0.000 0.308 198 F C 0.009 175.846 175.800 0.060 0.000 1.093 198 F CA -0.419 57.606 58.000 0.041 0.000 1.244 198 F CB 0.274 39.278 39.000 0.008 0.000 1.052 198 F HN 0.304 nan 8.300 nan 0.000 0.573 199 D N -0.386 119.858 120.400 -0.259 0.000 2.769 199 D HA 0.522 5.161 4.640 -0.002 0.000 0.309 199 D C -1.165 175.141 176.300 0.010 0.000 1.315 199 D CA 0.269 54.236 54.000 -0.055 0.000 0.780 199 D CB 1.736 42.520 40.800 -0.027 0.000 1.312 199 D HN 0.181 nan 8.370 nan 0.000 0.437 200 S N -0.545 115.236 115.700 0.135 0.000 2.669 200 S HA 0.762 5.230 4.470 -0.002 0.000 0.266 200 S C -1.793 172.884 174.600 0.128 0.000 1.149 200 S CA -0.733 57.455 58.200 -0.021 0.000 0.842 200 S CB 1.574 64.708 63.200 -0.109 0.000 1.160 200 S HN 1.288 nan 8.310 nan 0.000 0.487 201 Y N -1.899 118.348 120.300 -0.088 0.000 2.786 201 Y HA 0.649 5.198 4.550 -0.002 0.000 0.365 201 Y C -2.337 173.527 175.900 -0.060 0.000 1.171 201 Y CA -1.553 56.522 58.100 -0.042 0.000 1.214 201 Y CB -0.058 38.400 38.460 -0.004 0.000 1.411 201 Y HN 0.989 nan 8.280 nan 0.000 0.485 202 Y N 3.505 123.839 120.300 0.057 0.000 2.327 202 Y HA 0.458 5.007 4.550 -0.002 0.000 0.336 202 Y C -0.541 175.423 175.900 0.106 0.000 1.035 202 Y CA -0.549 57.510 58.100 -0.068 0.000 1.165 202 Y CB 0.876 39.303 38.460 -0.054 0.000 1.181 202 Y HN 0.760 nan 8.280 nan 0.000 0.494 203 D N 8.985 128.950 120.400 -0.725 0.000 2.392 203 D HA 0.207 4.846 4.640 -0.002 0.000 0.228 203 D C -1.894 173.926 176.300 -0.800 0.000 1.074 203 D CA -2.101 51.662 54.000 -0.395 0.000 0.838 203 D CB 2.286 42.920 40.800 -0.278 0.000 1.067 203 D HN 0.358 nan 8.370 nan 0.000 0.511 204 P HA -0.191 nan 4.420 nan 0.000 0.217 204 P C 0.774 177.682 177.300 -0.653 0.000 1.148 204 P CA 1.261 64.011 63.100 -0.582 0.000 0.828 204 P CB 0.206 31.537 31.700 -0.614 0.000 0.783 205 Y N -0.501 119.696 120.300 -0.173 0.000 2.389 205 Y HA 0.193 4.742 4.550 -0.001 0.000 0.292 205 Y C 2.827 178.629 175.900 -0.164 0.000 1.117 205 Y CA 0.528 58.551 58.100 -0.128 0.000 1.195 205 Y CB -0.611 37.795 38.460 -0.089 0.000 1.076 205 Y HN -0.201 nan 8.280 nan 0.000 0.548 206 R N -0.238 120.187 120.500 -0.124 0.000 2.223 206 R HA 0.293 4.632 4.340 -0.002 0.000 0.198 206 R C 0.921 177.053 176.300 -0.280 0.000 0.984 206 R CA 0.647 56.636 56.100 -0.184 0.000 1.018 206 R CB 0.205 30.364 30.300 -0.235 0.000 0.945 206 R HN 0.454 nan 8.270 nan 0.000 0.479 207 G N 0.477 109.002 108.800 -0.459 0.000 2.508 207 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 207 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 207 G C -0.785 173.751 174.900 -0.607 0.000 1.287 207 G CA -0.488 44.309 45.100 -0.505 0.000 0.916 207 G HN 0.363 nan 8.290 nan 0.000 0.574 208 A N -0.562 122.102 122.820 -0.260 0.000 2.451 208 A HA 0.589 4.907 4.320 -0.002 0.000 0.266 208 A C 0.358 177.689 177.584 -0.422 0.000 1.119 208 A CA 0.653 52.559 52.037 -0.218 0.000 0.786 208 A CB 0.310 19.254 19.000 -0.093 0.000 1.061 208 A HN 1.813 nan 8.150 nan 0.000 0.503 209 V N 2.019 121.549 119.914 -0.640 0.000 2.555 209 V HA 0.691 4.810 4.120 -0.002 0.000 0.302 209 V C 0.427 176.109 176.094 -0.687 0.000 1.038 209 V CA -0.239 61.610 62.300 -0.752 0.000 0.887 209 V CB 1.708 32.833 31.823 -1.164 0.000 0.991 209 V HN 1.133 nan 8.190 nan 0.000 0.434 210 A N 4.112 126.605 122.820 -0.544 0.000 2.304 210 A HA 0.816 5.135 4.320 -0.002 0.000 0.314 210 A C -0.962 176.340 177.584 -0.470 0.000 1.187 210 A CA -0.366 51.408 52.037 -0.437 0.000 0.810 210 A CB 0.333 19.160 19.000 -0.288 0.000 1.183 210 A HN 0.586 nan 8.150 nan 0.000 0.487 211 F N 2.575 122.298 119.950 -0.379 0.000 2.444 211 F HA 0.427 4.952 4.527 -0.003 0.000 0.360 211 F C 0.679 176.005 175.800 -0.790 0.000 1.106 211 F CA 0.060 57.731 58.000 -0.548 0.000 1.170 211 F CB 1.379 39.935 39.000 -0.741 0.000 1.113 211 F HN 0.464 nan 8.300 nan 0.000 0.521 212 V N 1.457 121.253 119.914 -0.197 0.000 2.914 212 V HA 0.793 4.911 4.120 -0.002 0.000 0.314 212 V C -0.739 175.519 176.094 0.274 0.000 1.084 212 V CA -1.279 61.030 62.300 0.015 0.000 0.963 212 V CB 1.960 33.764 31.823 -0.033 0.000 1.025 212 V HN 0.622 nan 8.190 nan 0.000 0.432 213 R N 3.399 124.061 120.500 0.270 0.000 2.393 213 R HA 0.662 5.001 4.340 -0.002 0.000 0.310 213 R C -1.033 175.135 176.300 -0.220 0.000 0.968 213 R CA -0.798 55.278 56.100 -0.040 0.000 0.867 213 R CB 1.085 31.250 30.300 -0.226 0.000 1.124 213 R HN 0.751 nan 8.270 nan 0.000 0.450 214 I N 6.762 127.176 120.570 -0.261 0.000 2.312 214 I HA 0.219 4.388 4.170 -0.002 0.000 0.290 214 I C 0.260 176.196 176.117 -0.302 0.000 1.008 214 I CA -0.443 60.743 61.300 -0.191 0.000 1.226 214 I CB 0.380 38.333 38.000 -0.078 0.000 1.371 214 I HN 0.664 nan 8.210 nan 0.000 0.468 215 F N 2.705 122.675 119.950 0.033 0.000 2.222 215 F HA 0.107 4.633 4.527 -0.002 0.000 0.285 215 F C 1.047 176.867 175.800 0.033 0.000 1.068 215 F CA 0.864 58.884 58.000 0.034 0.000 1.265 215 F CB 0.110 39.128 39.000 0.029 0.000 1.087 215 F HN 0.346 nan 8.300 nan 0.000 0.511 216 D N -1.082 119.448 120.400 0.216 0.000 2.340 216 D HA 0.463 5.102 4.640 -0.002 0.000 0.243 216 D C 0.667 177.021 176.300 0.090 0.000 0.988 216 D CA 0.607 54.687 54.000 0.132 0.000 0.959 216 D CB 1.276 42.147 40.800 0.118 0.000 1.226 216 D HN 0.307 nan 8.370 nan 0.000 0.509 217 G N 0.813 109.666 108.800 0.087 0.000 2.578 217 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.275 217 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.275 217 G C -0.380 174.570 174.900 0.083 0.000 1.271 217 G CA 0.162 45.320 45.100 0.096 0.000 0.941 217 G HN 0.578 nan 8.290 nan 0.000 0.564 218 E N -2.602 117.668 120.200 0.116 0.000 2.445 218 E HA 0.627 4.976 4.350 -0.002 0.000 0.279 218 E C -1.383 175.293 176.600 0.126 0.000 1.018 218 E CA -0.493 55.964 56.400 0.095 0.000 0.816 218 E CB 2.912 32.667 29.700 0.092 0.000 1.356 218 E HN 1.145 nan 8.360 nan 0.000 0.462 219 V N 2.023 121.987 119.914 0.083 0.000 2.697 219 V HA 0.515 4.633 4.120 -0.002 0.000 0.300 219 V C -1.859 174.274 176.094 0.065 0.000 1.115 219 V CA -0.489 61.865 62.300 0.090 0.000 0.912 219 V CB 1.453 33.269 31.823 -0.012 0.000 1.024 219 V HN 0.631 nan 8.190 nan 0.000 0.431 220 K N 5.479 125.929 120.400 0.084 0.000 2.395 220 K HA 0.753 5.071 4.320 -0.002 0.000 0.247 220 K C -3.232 173.396 176.600 0.046 0.000 0.973 220 K CA -2.292 54.027 56.287 0.053 0.000 0.828 220 K CB 1.756 34.287 32.500 0.052 0.000 1.272 220 K HN 0.352 nan 8.250 nan 0.000 0.439 221 P HA 0.024 nan 4.420 nan 0.000 0.266 221 P C 0.651 177.972 177.300 0.034 0.000 1.193 221 P CA 1.603 64.721 63.100 0.029 0.000 0.770 221 P CB 0.291 32.007 31.700 0.027 0.000 0.836 222 G N 1.335 110.156 108.800 0.035 0.000 2.234 222 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.235 222 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.235 222 G C 0.023 174.948 174.900 0.041 0.000 0.997 222 G CA -0.265 44.855 45.100 0.033 0.000 0.623 222 G HN 0.520 nan 8.290 nan 0.000 0.514 223 D N 1.105 121.541 120.400 0.061 0.000 2.362 223 D HA 0.363 5.002 4.640 -0.002 0.000 0.242 223 D C 0.446 176.811 176.300 0.108 0.000 1.132 223 D CA 0.316 54.371 54.000 0.090 0.000 0.907 223 D CB 0.686 41.592 40.800 0.175 0.000 1.195 223 D HN 0.230 nan 8.370 nan 0.000 0.429 224 K N 2.123 122.594 120.400 0.119 0.000 2.292 224 K HA 0.319 4.637 4.320 -0.002 0.000 0.270 224 K C 0.314 177.013 176.600 0.165 0.000 1.062 224 K CA -0.377 55.977 56.287 0.112 0.000 0.916 224 K CB 0.938 33.478 32.500 0.066 0.000 1.166 224 K HN 0.422 nan 8.250 nan 0.000 0.458 230 T N -1.072 113.448 114.554 -0.057 0.000 3.034 230 T HA 0.548 4.896 4.350 -0.002 0.000 0.248 230 T C 1.893 176.592 174.700 -0.002 0.000 1.040 230 T CA 1.285 63.381 62.100 -0.007 0.000 1.107 230 T CB 0.028 68.907 68.868 0.019 0.000 0.932 230 T HN 1.843 nan 8.240 nan 0.000 0.474 231 G N 1.031 109.828 108.800 -0.005 0.000 2.175 231 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 231 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 231 G C 0.003 174.895 174.900 -0.013 0.000 0.982 231 G CA 0.099 45.196 45.100 -0.007 0.000 0.641 231 G HN 0.726 nan 8.290 nan 0.000 0.527 232 K N 1.311 121.713 120.400 0.002 0.000 2.326 232 K HA 0.593 4.912 4.320 -0.002 0.000 0.275 232 K C 0.489 177.047 176.600 -0.071 0.000 1.018 232 K CA 0.193 56.447 56.287 -0.054 0.000 0.962 232 K CB 0.450 32.972 32.500 0.037 0.000 0.953 232 K HN 0.466 nan 8.250 nan 0.000 0.475 233 E N 1.684 121.725 120.200 -0.266 0.000 2.244 233 E HA 0.422 4.771 4.350 -0.002 0.000 0.266 233 E C -1.126 175.191 176.600 -0.472 0.000 0.914 233 E CA -0.803 55.489 56.400 -0.180 0.000 0.794 233 E CB 1.413 31.054 29.700 -0.100 0.000 1.210 233 E HN 0.389 nan 8.360 nan 0.000 0.414 234 Y N -0.182 120.112 120.300 -0.010 0.000 2.625 234 Y HA 0.252 4.800 4.550 -0.003 0.000 0.338 234 Y C -0.600 175.298 175.900 -0.003 0.000 1.123 234 Y CA -0.990 57.103 58.100 -0.012 0.000 1.046 234 Y CB 1.906 40.351 38.460 -0.025 0.000 1.299 234 Y HN 0.413 nan 8.280 nan 0.000 0.464 235 E N 1.507 121.802 120.200 0.159 0.000 2.129 235 E HA 0.503 4.852 4.350 -0.002 0.000 0.268 235 E C -1.384 175.265 176.600 0.082 0.000 0.900 235 E CA -0.690 55.766 56.400 0.094 0.000 0.755 235 E CB 1.217 30.950 29.700 0.056 0.000 1.117 235 E HN 0.500 nan 8.360 nan 0.000 0.410 236 V N 4.303 124.256 119.914 0.065 0.000 2.617 236 V HA -0.068 4.051 4.120 -0.002 0.000 0.304 236 V C 1.479 177.589 176.094 0.027 0.000 1.040 236 V CA 1.234 63.554 62.300 0.033 0.000 1.149 236 V CB 0.753 32.593 31.823 0.029 0.000 0.914 236 V HN 0.955 nan 8.190 nan 0.000 0.487 237 T N 0.275 114.837 114.554 0.013 0.000 2.990 237 T HA 0.268 4.617 4.350 -0.002 0.000 0.249 237 T C 0.321 175.034 174.700 0.020 0.000 1.039 237 T CA 0.351 62.461 62.100 0.015 0.000 1.036 237 T CB 0.456 69.328 68.868 0.006 0.000 0.994 237 T HN 0.759 nan 8.240 nan 0.000 0.489 238 E N 0.194 120.408 120.200 0.023 0.000 2.388 238 E HA 0.481 4.830 4.350 -0.002 0.000 0.282 238 E C -1.899 174.715 176.600 0.023 0.000 1.026 238 E CA -0.914 55.515 56.400 0.048 0.000 0.820 238 E CB 2.453 32.211 29.700 0.097 0.000 1.226 238 E HN 0.262 nan 8.360 nan 0.000 0.432 239 V N -0.190 119.661 119.914 -0.105 0.000 3.159 239 V HA 1.051 5.170 4.120 -0.002 0.000 0.308 239 V C -0.161 175.437 176.094 -0.827 0.000 1.190 239 V CA 0.496 62.545 62.300 -0.418 0.000 1.037 239 V CB 1.332 33.019 31.823 -0.228 0.000 1.060 239 V HN 1.077 nan 8.190 nan 0.000 0.437 240 G N 0.470 108.399 108.800 -1.451 0.000 2.404 240 G HA2 0.840 4.799 3.960 -0.002 0.000 0.253 240 G HA3 0.840 4.799 3.960 -0.002 0.000 0.253 240 G C -0.719 173.266 174.900 -1.525 0.000 1.253 240 G CA 0.038 44.070 45.100 -1.780 0.000 0.917 240 G HN 2.414 nan 8.290 nan 0.000 0.480 241 A N -1.263 120.900 122.820 -1.095 0.000 2.586 241 A HA 0.738 5.057 4.320 -0.002 0.000 0.291 241 A C -1.024 176.603 177.584 0.072 0.000 1.062 241 A CA -0.405 51.495 52.037 -0.229 0.000 0.666 241 A CB 0.940 19.901 19.000 -0.063 0.000 1.281 241 A HN 0.711 nan 8.150 nan 0.000 0.421 242 Q N 1.044 120.954 119.800 0.183 0.000 2.296 242 Q HA 0.345 4.684 4.340 -0.002 0.000 0.263 242 Q C 0.423 176.514 176.000 0.151 0.000 1.026 242 Q CA 0.682 56.580 55.803 0.157 0.000 0.912 242 Q CB 0.516 29.322 28.738 0.113 0.000 1.198 242 Q HN 0.774 nan 8.270 nan 0.000 0.407 243 T N -1.918 112.736 114.554 0.167 0.000 3.266 243 T HA 0.217 4.566 4.350 -0.002 0.000 0.278 243 T C -1.634 173.151 174.700 0.141 0.000 1.010 243 T CA -0.723 61.489 62.100 0.185 0.000 0.909 243 T CB 0.162 69.191 68.868 0.270 0.000 1.122 243 T HN 0.434 nan 8.240 nan 0.000 0.536 244 P HA 0.298 nan 4.420 nan 0.000 0.257 244 P C 0.052 177.397 177.300 0.075 0.000 1.325 244 P CA -0.154 62.994 63.100 0.081 0.000 0.850 244 P CB 0.279 32.011 31.700 0.054 0.000 1.324 248 K N 2.386 122.813 120.400 0.045 0.000 2.382 248 K HA 0.580 4.899 4.320 -0.002 0.000 0.275 248 K C -0.612 176.086 176.600 0.164 0.000 1.009 248 K CA -0.234 56.050 56.287 -0.004 0.000 0.970 248 K CB 0.428 32.987 32.500 0.098 0.000 0.934 248 K HN 0.262 nan 8.250 nan 0.000 0.479 249 F N 0.697 120.624 119.950 -0.038 0.000 2.631 249 F HA 0.115 4.641 4.527 -0.002 0.000 0.328 249 F C 1.201 176.988 175.800 -0.023 0.000 1.067 249 F CA -1.841 56.144 58.000 -0.025 0.000 0.969 249 F CB 0.759 39.731 39.000 -0.047 0.000 1.332 249 F HN 0.613 nan 8.300 nan 0.000 0.490 250 D N -0.226 120.300 120.400 0.211 0.000 2.317 250 D HA 0.009 4.648 4.640 -0.002 0.000 0.211 250 D C -0.046 176.310 176.300 0.093 0.000 0.966 250 D CA 0.947 55.013 54.000 0.109 0.000 0.876 250 D CB 0.219 41.059 40.800 0.068 0.000 0.927 250 D HN 0.551 nan 8.370 nan 0.000 0.519 251 K N -1.348 119.128 120.400 0.128 0.000 3.255 251 K HA 0.489 4.808 4.320 -0.002 0.000 0.324 251 K C -1.840 174.827 176.600 0.112 0.000 1.085 251 K CA -0.697 55.643 56.287 0.087 0.000 0.804 251 K CB 0.354 32.894 32.500 0.065 0.000 1.480 251 K HN -0.039 nan 8.250 nan 0.000 0.406 252 L N 0.858 122.118 121.223 0.062 0.000 2.385 252 L HA 0.687 5.026 4.340 -0.002 0.000 0.273 252 L C -0.675 176.221 176.870 0.044 0.000 0.990 252 L CA -0.687 54.186 54.840 0.054 0.000 0.821 252 L CB 2.419 44.473 42.059 -0.009 0.000 1.279 252 L HN 0.761 nan 8.230 nan 0.000 0.412 253 S N 0.867 116.599 115.700 0.052 0.000 2.747 253 S HA 0.744 5.213 4.470 -0.002 0.000 0.300 253 S C -0.004 174.618 174.600 0.036 0.000 1.121 253 S CA -0.551 57.678 58.200 0.048 0.000 0.995 253 S CB 1.827 65.060 63.200 0.055 0.000 1.113 253 S HN 0.693 nan 8.310 nan 0.000 0.547 254 A N 0.066 122.910 122.820 0.041 0.000 2.555 254 A HA 0.446 4.764 4.320 -0.002 0.000 0.233 254 A C 1.516 179.115 177.584 0.026 0.000 1.060 254 A CA 0.613 52.670 52.037 0.033 0.000 0.759 254 A CB -1.227 17.809 19.000 0.059 0.000 0.995 254 A HN 1.883 nan 8.150 nan 0.000 0.506 255 G N 1.356 110.145 108.800 -0.017 0.000 2.212 255 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.266 255 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.266 255 G C 0.014 174.939 174.900 0.042 0.000 0.978 255 G CA 0.694 45.792 45.100 -0.003 0.000 0.632 255 G HN 0.895 nan 8.290 nan 0.000 0.537 256 D N -0.634 119.780 120.400 0.023 0.000 2.387 256 D HA 0.640 5.278 4.640 -0.002 0.000 0.251 256 D C 0.235 176.425 176.300 -0.182 0.000 1.141 256 D CA -0.171 53.848 54.000 0.031 0.000 0.987 256 D CB 1.787 42.609 40.800 0.037 0.000 1.116 256 D HN 0.197 nan 8.370 nan 0.000 0.491 257 V N 0.058 119.666 119.914 -0.510 0.000 2.577 257 V HA 0.815 4.933 4.120 -0.002 0.000 0.303 257 V C 0.530 176.462 176.094 -0.270 0.000 1.042 257 V CA -0.288 61.779 62.300 -0.389 0.000 0.872 257 V CB 1.549 33.058 31.823 -0.522 0.000 0.998 257 V HN 0.740 nan 8.190 nan 0.000 0.423 258 G N 3.331 112.100 108.800 -0.051 0.000 2.500 258 G HA2 0.587 4.546 3.960 -0.002 0.000 0.299 258 G HA3 0.587 4.546 3.960 -0.002 0.000 0.299 258 G C -1.756 173.164 174.900 0.033 0.000 1.242 258 G CA -0.238 44.826 45.100 -0.061 0.000 0.859 258 G HN 0.841 nan 8.290 nan 0.000 0.481 259 Y N -1.003 119.239 120.300 -0.097 0.000 2.650 259 Y HA 0.899 5.448 4.550 -0.002 0.000 0.331 259 Y C -0.546 175.199 175.900 -0.258 0.000 1.082 259 Y CA -2.121 55.819 58.100 -0.266 0.000 1.171 259 Y CB 1.446 39.660 38.460 -0.410 0.000 1.326 259 Y HN 0.536 nan 8.280 nan 0.000 0.513 260 I N 1.307 121.893 120.570 0.025 0.000 2.722 260 I HA 0.679 4.847 4.170 -0.002 0.000 0.292 260 I C -1.219 174.859 176.117 -0.066 0.000 1.267 260 I CA -1.327 59.950 61.300 -0.038 0.000 1.036 260 I CB 2.312 40.237 38.000 -0.125 0.000 1.281 260 I HN 0.944 nan 8.210 nan 0.000 0.423 261 A N 3.989 126.785 122.820 -0.040 0.000 2.386 261 A HA 0.938 5.257 4.320 -0.002 0.000 0.311 261 A C -0.205 177.326 177.584 -0.089 0.000 1.068 261 A CA -0.311 51.656 52.037 -0.117 0.000 0.743 261 A CB 1.776 20.720 19.000 -0.094 0.000 1.258 261 A HN 0.973 nan 8.150 nan 0.000 0.429 262 A N 0.885 123.637 122.820 -0.114 0.000 2.816 262 A HA 0.551 4.870 4.320 -0.002 0.000 0.208 262 A C 0.389 177.985 177.584 0.021 0.000 0.896 262 A CA 0.518 52.534 52.037 -0.036 0.000 1.183 262 A CB -0.781 18.200 19.000 -0.032 0.000 1.249 262 A HN 1.878 nan 8.150 nan 0.000 0.484 263 S N -0.314 115.377 115.700 -0.016 0.000 3.628 263 S HA -0.166 4.303 4.470 -0.002 0.000 0.373 263 S C 0.055 174.703 174.600 0.080 0.000 0.968 263 S CA 1.077 59.293 58.200 0.027 0.000 1.215 263 S CB -1.879 61.360 63.200 0.066 0.000 0.912 263 S HN 0.660 nan 8.310 nan 0.000 0.495 264 I N 1.198 121.743 120.570 -0.043 0.000 2.325 264 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 264 I C 1.527 177.664 176.117 0.034 0.000 1.019 264 I CA -0.542 60.717 61.300 -0.068 0.000 1.302 264 I CB 0.887 38.662 38.000 -0.374 0.000 1.401 264 I HN 0.165 nan 8.210 nan 0.000 0.485 265 K N 3.854 124.319 120.400 0.109 0.000 2.000 265 K HA -0.190 4.129 4.320 -0.002 0.000 0.218 265 K C 0.360 177.008 176.600 0.079 0.000 1.053 265 K CA 1.680 58.021 56.287 0.090 0.000 0.946 265 K CB -0.131 32.411 32.500 0.070 0.000 0.723 265 K HN 0.808 nan 8.250 nan 0.000 0.446 266 D N -2.174 118.244 120.400 0.029 0.000 2.626 266 D HA 0.007 4.645 4.640 -0.002 0.000 0.278 266 D C 0.814 177.103 176.300 -0.018 0.000 1.211 266 D CA -0.298 53.699 54.000 -0.004 0.000 0.903 266 D CB 1.352 42.098 40.800 -0.090 0.000 1.408 266 D HN -0.066 nan 8.370 nan 0.000 0.454 267 V N -1.226 118.676 119.914 -0.020 0.000 3.186 267 V HA -0.085 4.034 4.120 -0.002 0.000 0.270 267 V C 1.747 177.829 176.094 -0.020 0.000 1.149 267 V CA 1.123 63.403 62.300 -0.035 0.000 1.160 267 V CB -1.055 30.756 31.823 -0.021 0.000 0.758 267 V HN 0.461 nan 8.190 nan 0.000 0.516 268 R N 0.115 120.607 120.500 -0.014 0.000 2.276 268 R HA 0.087 4.426 4.340 -0.002 0.000 0.196 268 R C 1.575 177.890 176.300 0.024 0.000 0.961 268 R CA 0.836 56.943 56.100 0.012 0.000 1.024 268 R CB -0.141 30.160 30.300 0.001 0.000 0.940 268 R HN 0.547 nan 8.270 nan 0.000 0.480 269 D N 0.833 121.234 120.400 0.001 0.000 2.289 269 D HA -0.007 4.631 4.640 -0.002 0.000 0.207 269 D C 0.812 177.086 176.300 -0.043 0.000 0.966 269 D CA 0.879 54.886 54.000 0.011 0.000 0.868 269 D CB 0.403 41.222 40.800 0.032 0.000 0.943 269 D HN 0.311 nan 8.370 nan 0.000 0.514 270 I N -0.702 119.823 120.570 -0.075 0.000 2.886 270 I HA 0.330 4.498 4.170 -0.002 0.000 0.311 270 I C -0.256 175.856 176.117 -0.009 0.000 1.287 270 I CA -0.773 60.468 61.300 -0.097 0.000 0.995 270 I CB 0.303 38.194 38.000 -0.182 0.000 1.962 270 I HN -0.463 nan 8.210 nan 0.000 0.586 271 R N 2.433 122.976 120.500 0.073 0.000 2.570 271 R HA 0.354 4.692 4.340 -0.002 0.000 0.277 271 R C 0.009 176.488 176.300 0.298 0.000 1.039 271 R CA -0.257 55.973 56.100 0.217 0.000 1.065 271 R CB 0.978 31.511 30.300 0.388 0.000 0.964 271 R HN 0.516 nan 8.270 nan 0.000 0.428 272 I N 2.411 123.156 120.570 0.292 0.000 2.741 272 I HA -0.131 4.038 4.170 -0.002 0.000 0.288 272 I C 1.433 177.837 176.117 0.479 0.000 1.192 272 I CA 1.380 62.854 61.300 0.290 0.000 1.426 272 I CB 0.500 38.639 38.000 0.231 0.000 1.367 272 I HN 1.042 nan 8.210 nan 0.000 0.563 273 G N 3.982 113.001 108.800 0.365 0.000 2.213 273 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.226 273 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.226 273 G C 0.093 175.295 174.900 0.505 0.000 0.992 273 G CA -0.176 45.208 45.100 0.473 0.000 0.632 273 G HN 0.590 nan 8.290 nan 0.000 0.511 274 D N 0.822 121.379 120.400 0.261 0.000 2.377 274 D HA 0.613 5.251 4.640 -0.002 0.000 0.245 274 D C 0.457 176.727 176.300 -0.050 0.000 1.196 274 D CA 0.602 54.491 54.000 -0.186 0.000 0.962 274 D CB 0.874 41.479 40.800 -0.325 0.000 1.127 274 D HN 0.073 nan 8.370 nan 0.000 0.471 275 T N 1.301 115.791 114.554 -0.107 0.000 2.855 275 T HA 0.548 4.897 4.350 -0.002 0.000 0.281 275 T C -0.004 174.667 174.700 -0.047 0.000 1.007 275 T CA -0.540 61.542 62.100 -0.030 0.000 1.009 275 T CB 0.766 69.622 68.868 -0.019 0.000 0.983 275 T HN 0.186 nan 8.240 nan 0.000 0.455 276 I N 2.404 122.957 120.570 -0.028 0.000 2.390 276 I HA 0.354 4.523 4.170 -0.002 0.000 0.283 276 I C 0.452 176.525 176.117 -0.074 0.000 1.016 276 I CA -0.401 60.866 61.300 -0.054 0.000 1.151 276 I CB 1.665 39.622 38.000 -0.072 0.000 1.293 276 I HN 0.558 nan 8.210 nan 0.000 0.458 277 T N 3.806 118.318 114.554 -0.070 0.000 2.844 277 T HA 0.452 4.801 4.350 -0.002 0.000 0.274 277 T C -0.487 174.139 174.700 -0.123 0.000 0.991 277 T CA -0.364 61.677 62.100 -0.098 0.000 0.983 277 T CB 0.860 69.716 68.868 -0.020 0.000 1.310 277 T HN 0.494 nan 8.240 nan 0.000 0.596 278 H N -0.087 118.998 119.070 0.025 0.000 2.502 278 H HA 0.541 5.096 4.556 -0.002 0.000 0.327 278 H C 1.108 176.447 175.328 0.019 0.000 1.099 278 H CA -0.100 55.962 56.048 0.023 0.000 1.323 278 H CB 1.456 31.230 29.762 0.020 0.000 1.450 278 H HN 0.716 nan 8.280 nan 0.000 0.502 279 A N 3.549 126.465 122.820 0.161 0.000 1.877 279 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 279 A C 2.164 179.789 177.584 0.068 0.000 1.186 279 A CA 1.722 53.810 52.037 0.084 0.000 0.620 279 A CB -0.261 18.775 19.000 0.059 0.000 0.822 279 A HN 0.610 nan 8.150 nan 0.000 0.443 280 K N 0.148 120.588 120.400 0.067 0.000 2.002 280 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 280 K C 0.134 176.755 176.600 0.036 0.000 1.048 280 K CA 1.745 58.048 56.287 0.027 0.000 0.930 280 K CB -0.245 32.246 32.500 -0.014 0.000 0.714 280 K HN 0.447 nan 8.250 nan 0.000 0.438 281 N N 0.524 119.263 118.700 0.065 0.000 2.617 281 N HA 0.299 5.038 4.740 -0.002 0.000 0.263 281 N C -2.940 172.637 175.510 0.111 0.000 1.074 281 N CA -2.184 50.907 53.050 0.068 0.000 0.841 281 N CB 1.632 40.145 38.487 0.042 0.000 1.221 281 N HN -0.006 nan 8.380 nan 0.000 0.529 282 P HA 0.161 nan 4.420 nan 0.000 0.276 282 P C -0.248 177.083 177.300 0.053 0.000 1.244 282 P CA -0.282 62.857 63.100 0.065 0.000 0.801 282 P CB 1.054 32.779 31.700 0.042 0.000 1.006 283 T N 0.105 114.684 114.554 0.042 0.000 2.909 283 T HA 0.144 4.493 4.350 -0.002 0.000 0.289 283 T C 1.463 176.179 174.700 0.025 0.000 1.005 283 T CA -0.375 61.748 62.100 0.037 0.000 1.084 283 T CB 0.142 69.032 68.868 0.037 0.000 0.975 283 T HN 0.287 nan 8.240 nan 0.000 0.509 284 K N 1.956 122.369 120.400 0.023 0.000 2.049 284 K HA -0.141 4.178 4.320 -0.002 0.000 0.219 284 K C 0.626 177.234 176.600 0.012 0.000 1.056 284 K CA 1.792 58.089 56.287 0.016 0.000 0.946 284 K CB -0.052 32.457 32.500 0.014 0.000 0.723 284 K HN 0.712 nan 8.250 nan 0.000 0.453 285 E N -0.348 119.857 120.200 0.008 0.000 2.359 285 E HA 0.332 4.681 4.350 -0.002 0.000 0.266 285 E C -2.635 173.966 176.600 0.001 0.000 0.920 285 E CA -2.299 54.104 56.400 0.005 0.000 0.788 285 E CB 2.008 31.709 29.700 0.001 0.000 1.279 285 E HN 0.021 nan 8.360 nan 0.000 0.438 286 P HA 0.152 nan 4.420 nan 0.000 0.287 286 P C -0.313 176.988 177.300 0.001 0.000 1.270 286 P CA -0.546 62.555 63.100 0.002 0.000 0.844 286 P CB 1.003 32.700 31.700 -0.005 0.000 1.068 287 V N 3.706 123.622 119.914 0.003 0.000 2.617 287 V HA -0.000 4.118 4.120 -0.002 0.000 0.304 287 V C -1.684 174.432 176.094 0.037 0.000 1.040 287 V CA -0.450 61.836 62.300 -0.025 0.000 1.149 287 V CB -0.893 30.936 31.823 0.010 0.000 0.914 287 V HN 0.609 nan 8.190 nan 0.000 0.487 288 P HA 0.313 nan 4.420 nan 0.000 0.270 288 P C 0.760 178.133 177.300 0.120 0.000 1.223 288 P CA 0.933 64.072 63.100 0.064 0.000 0.785 288 P CB 0.496 32.211 31.700 0.025 0.000 0.923 289 G N 0.173 109.066 108.800 0.155 0.000 2.142 289 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.225 289 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.225 289 G C -0.224 174.869 174.900 0.321 0.000 1.015 289 G CA -0.588 44.631 45.100 0.199 0.000 0.716 289 G HN 0.495 nan 8.290 nan 0.000 0.508 290 F N 1.571 121.627 119.950 0.177 0.000 2.427 290 F HA 0.651 5.176 4.527 -0.004 0.000 0.352 290 F C 0.236 176.116 175.800 0.133 0.000 1.100 290 F CA -0.405 57.726 58.000 0.218 0.000 1.191 290 F CB 0.961 40.044 39.000 0.137 0.000 1.128 290 F HN 0.153 nan 8.300 nan 0.000 0.533 291 Q N 8.120 127.384 119.800 -0.893 0.000 2.263 291 Q HA 0.298 4.636 4.340 -0.002 0.000 0.266 291 Q C -2.531 172.738 176.000 -1.219 0.000 1.002 291 Q CA -1.804 53.432 55.803 -0.944 0.000 0.790 291 Q CB 2.437 30.727 28.738 -0.745 0.000 1.272 291 Q HN 0.451 nan 8.270 nan 0.000 0.435 292 P HA 0.095 nan 4.420 nan 0.000 0.274 292 P C -0.671 176.385 177.300 -0.405 0.000 1.264 292 P CA -0.270 62.524 63.100 -0.510 0.000 0.795 292 P CB 0.578 32.147 31.700 -0.219 0.000 1.064 293 A N 0.943 123.643 122.820 -0.200 0.000 2.450 293 A HA 0.223 4.541 4.320 -0.002 0.000 0.255 293 A C 0.171 177.692 177.584 -0.106 0.000 1.096 293 A CA -0.039 51.922 52.037 -0.126 0.000 0.778 293 A CB -0.445 18.542 19.000 -0.022 0.000 1.031 293 A HN 0.397 nan 8.150 nan 0.000 0.494 294 K N 3.805 124.147 120.400 -0.098 0.000 2.527 294 K HA 0.366 4.685 4.320 -0.002 0.000 0.240 294 K C -2.572 174.011 176.600 -0.029 0.000 0.989 294 K CA -1.291 54.955 56.287 -0.069 0.000 0.985 294 K CB 1.139 33.578 32.500 -0.101 0.000 1.221 294 K HN 0.519 nan 8.250 nan 0.000 0.458 298 Y N 1.882 122.255 120.300 0.120 0.000 2.549 298 Y HA 0.917 5.465 4.550 -0.002 0.000 0.339 298 Y C 0.369 176.384 175.900 0.192 0.000 1.053 298 Y CA -0.275 57.906 58.100 0.135 0.000 1.105 298 Y CB 2.402 40.895 38.460 0.055 0.000 1.258 298 Y HN 0.946 nan 8.280 nan 0.000 0.478 299 A N 0.515 123.563 122.820 0.381 0.000 2.594 299 A HA 0.646 4.965 4.320 -0.002 0.000 0.296 299 A C -1.022 176.709 177.584 0.244 0.000 1.061 299 A CA -0.327 51.885 52.037 0.292 0.000 0.689 299 A CB 0.799 19.949 19.000 0.251 0.000 1.280 299 A HN 0.911 nan 8.150 nan 0.000 0.406 300 G N 0.560 109.473 108.800 0.187 0.000 2.325 300 G HA2 0.559 4.518 3.960 -0.002 0.000 0.298 300 G HA3 0.559 4.518 3.960 -0.002 0.000 0.298 300 G C -0.520 174.379 174.900 -0.001 0.000 1.134 300 G CA -0.334 44.808 45.100 0.070 0.000 0.876 300 G HN 0.636 nan 8.290 nan 0.000 0.452 301 I N 2.210 122.701 120.570 -0.132 0.000 2.355 301 I HA 0.291 4.460 4.170 -0.002 0.000 0.288 301 I C -0.873 175.101 176.117 -0.237 0.000 0.999 301 I CA -0.626 60.633 61.300 -0.070 0.000 1.163 301 I CB 1.278 39.283 38.000 0.008 0.000 1.316 301 I HN 0.368 nan 8.210 nan 0.000 0.454 302 Y N 7.079 127.435 120.300 0.093 0.000 2.446 302 Y HA 0.412 4.961 4.550 -0.002 0.000 0.338 302 Y C -2.095 173.849 175.900 0.073 0.000 1.055 302 Y CA -2.712 55.439 58.100 0.085 0.000 1.101 302 Y CB 1.376 39.872 38.460 0.060 0.000 1.221 302 Y HN 0.362 nan 8.280 nan 0.000 0.460 303 P HA 0.164 nan 4.420 nan 0.000 0.267 303 P C -0.876 176.502 177.300 0.128 0.000 1.209 303 P CA 0.222 63.414 63.100 0.153 0.000 0.763 303 P CB 1.063 32.860 31.700 0.162 0.000 0.816 304 A N 3.140 126.014 122.820 0.089 0.000 2.263 304 A HA 0.422 4.741 4.320 -0.002 0.000 0.318 304 A C 0.741 178.356 177.584 0.051 0.000 1.111 304 A CA -0.449 51.629 52.037 0.067 0.000 0.901 304 A CB 0.075 19.107 19.000 0.054 0.000 1.280 304 A HN 0.633 nan 8.150 nan 0.000 0.503 305 E N -1.049 119.175 120.200 0.039 0.000 3.538 305 E HA -0.345 4.004 4.350 -0.002 0.000 0.425 305 E C 0.332 176.953 176.600 0.035 0.000 1.612 305 E CA 2.104 58.523 56.400 0.032 0.000 1.581 305 E CB -0.661 29.055 29.700 0.027 0.000 1.518 305 E HN 0.872 nan 8.360 nan 0.000 0.424 306 D N 0.009 120.429 120.400 0.033 0.000 2.339 306 D HA 0.072 4.711 4.640 -0.002 0.000 0.217 306 D C 0.228 176.553 176.300 0.041 0.000 1.050 306 D CA 0.242 54.262 54.000 0.034 0.000 0.856 306 D CB -0.132 40.685 40.800 0.028 0.000 0.922 306 D HN 0.027 nan 8.370 nan 0.000 0.518 307 T N 0.900 115.481 114.554 0.044 0.000 2.926 307 T HA 0.351 4.700 4.350 -0.002 0.000 0.307 307 T C 0.563 175.301 174.700 0.065 0.000 1.059 307 T CA 0.143 62.272 62.100 0.049 0.000 1.122 307 T CB 1.044 69.939 68.868 0.046 0.000 0.972 307 T HN 0.384 nan 8.240 nan 0.000 0.545 308 T N 0.178 114.773 114.554 0.068 0.000 2.942 308 T HA 0.368 4.717 4.350 -0.002 0.000 0.289 308 T C 0.916 175.693 174.700 0.128 0.000 1.044 308 T CA -0.907 61.253 62.100 0.102 0.000 1.023 308 T CB 0.863 69.787 68.868 0.094 0.000 1.123 308 T HN 0.501 nan 8.240 nan 0.000 0.512 309 Y N 1.447 121.774 120.300 0.045 0.000 2.069 309 Y HA -0.193 4.355 4.550 -0.003 0.000 0.278 309 Y C 2.406 178.356 175.900 0.082 0.000 1.175 309 Y CA 2.459 60.589 58.100 0.050 0.000 1.134 309 Y CB -0.324 38.142 38.460 0.011 0.000 0.965 309 Y HN 0.742 nan 8.280 nan 0.000 0.498 310 E N 0.437 120.686 120.200 0.080 0.000 2.058 310 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 310 E C 2.047 178.616 176.600 -0.050 0.000 0.997 310 E CA 1.898 58.299 56.400 0.002 0.000 0.801 310 E CB -0.480 29.265 29.700 0.075 0.000 0.746 310 E HN 0.712 nan 8.360 nan 0.000 0.450 311 E N 0.634 120.825 120.200 -0.015 0.000 2.110 311 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 311 E C 2.206 178.756 176.600 -0.083 0.000 0.988 311 E CA 0.676 57.060 56.400 -0.026 0.000 0.804 311 E CB -0.164 29.543 29.700 0.011 0.000 0.745 311 E HN 0.054 nan 8.360 nan 0.000 0.458 312 L N 1.375 122.546 121.223 -0.087 0.000 2.005 312 L HA -0.149 4.189 4.340 -0.002 0.000 0.207 312 L C 2.464 179.183 176.870 -0.252 0.000 1.072 312 L CA 1.788 56.551 54.840 -0.129 0.000 0.744 312 L CB -0.310 41.730 42.059 -0.032 0.000 0.895 312 L HN -0.106 nan 8.230 nan 0.000 0.433 313 R N -0.724 119.638 120.500 -0.231 0.000 2.127 313 R HA -0.229 4.110 4.340 -0.002 0.000 0.238 313 R C 1.920 178.023 176.300 -0.327 0.000 1.134 313 R CA 2.068 57.976 56.100 -0.320 0.000 0.975 313 R CB -0.387 29.786 30.300 -0.211 0.000 0.865 313 R HN 0.515 nan 8.270 nan 0.000 0.447 314 D N -0.461 119.805 120.400 -0.224 0.000 2.123 314 D HA -0.030 4.609 4.640 -0.002 0.000 0.200 314 D C 1.736 177.873 176.300 -0.273 0.000 0.976 314 D CA 1.471 55.363 54.000 -0.179 0.000 0.831 314 D CB 0.008 40.752 40.800 -0.094 0.000 0.974 314 D HN 0.379 nan 8.370 nan 0.000 0.469 315 A N -0.012 122.588 122.820 -0.368 0.000 1.933 315 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 315 A C 2.229 179.382 177.584 -0.718 0.000 1.175 315 A CA 0.856 52.467 52.037 -0.710 0.000 0.628 315 A CB -0.717 17.913 19.000 -0.617 0.000 0.814 315 A HN 0.281 nan 8.150 nan 0.000 0.444 316 L N -0.590 120.288 121.223 -0.575 0.000 2.056 316 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 316 L C 2.563 179.240 176.870 -0.321 0.000 1.078 316 L CA 1.634 56.119 54.840 -0.591 0.000 0.749 316 L CB -0.549 40.803 42.059 -1.179 0.000 0.901 316 L HN 0.494 nan 8.230 nan 0.000 0.433 317 E N -0.035 120.004 120.200 -0.267 0.000 2.150 317 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 317 E C 2.069 178.614 176.600 -0.092 0.000 0.985 317 E CA 0.886 57.240 56.400 -0.076 0.000 0.814 317 E CB 0.005 29.663 29.700 -0.070 0.000 0.752 317 E HN 0.446 nan 8.360 nan 0.000 0.466 318 K N 0.057 120.362 120.400 -0.158 0.000 2.116 318 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 318 K C 1.997 178.605 176.600 0.013 0.000 1.052 318 K CA 0.848 57.095 56.287 -0.067 0.000 0.952 318 K CB -0.107 32.384 32.500 -0.014 0.000 0.729 318 K HN 0.119 nan 8.250 nan 0.000 0.446 319 Y N 1.492 121.681 120.300 -0.186 0.000 2.133 319 Y HA -0.145 4.403 4.550 -0.003 0.000 0.287 319 Y C 2.110 178.013 175.900 0.005 0.000 1.134 319 Y CA 1.335 59.420 58.100 -0.025 0.000 1.133 319 Y CB -0.456 37.941 38.460 -0.105 0.000 0.987 319 Y HN 0.014 nan 8.280 nan 0.000 0.502 320 A N 0.503 123.355 122.820 0.053 0.000 2.204 320 A HA -0.212 4.106 4.320 -0.002 0.000 0.220 320 A C 2.004 179.516 177.584 -0.121 0.000 1.165 320 A CA 1.799 53.850 52.037 0.023 0.000 0.671 320 A CB -1.088 18.005 19.000 0.154 0.000 0.792 320 A HN 0.566 nan 8.150 nan 0.000 0.473 321 I N 0.322 120.784 120.570 -0.181 0.000 2.406 321 I HA -0.117 4.052 4.170 -0.002 0.000 0.249 321 I C 0.816 176.815 176.117 -0.196 0.000 1.122 321 I CA 0.974 62.116 61.300 -0.263 0.000 1.431 321 I CB -1.082 36.689 38.000 -0.382 0.000 1.087 321 I HN 0.377 nan 8.210 nan 0.000 0.424 322 N N 1.091 119.666 118.700 -0.208 0.000 2.295 322 N HA 0.026 4.765 4.740 -0.002 0.000 0.221 322 N C -0.156 175.217 175.510 -0.227 0.000 1.129 322 N CA 0.250 53.209 53.050 -0.151 0.000 0.836 322 N CB 0.721 39.121 38.487 -0.145 0.000 1.040 322 N HN 0.275 nan 8.380 nan 0.000 0.494 323 D N 0.041 120.316 120.400 -0.209 0.000 2.613 323 D HA 0.278 4.917 4.640 -0.002 0.000 0.230 323 D C -0.216 176.079 176.300 -0.009 0.000 1.365 323 D CA -0.452 53.488 54.000 -0.099 0.000 0.976 323 D CB 1.526 42.276 40.800 -0.082 0.000 1.415 323 D HN 0.026 nan 8.370 nan 0.000 0.589 324 A N 2.451 125.280 122.820 0.015 0.000 2.218 324 A HA 0.371 4.690 4.320 -0.002 0.000 0.209 324 A C 1.673 179.286 177.584 0.048 0.000 1.168 324 A CA 1.119 53.171 52.037 0.025 0.000 0.804 324 A CB 0.202 19.222 19.000 0.033 0.000 0.834 324 A HN 0.504 nan 8.150 nan 0.000 0.482 325 A N -0.454 122.417 122.820 0.086 0.000 1.984 325 A HA 0.339 4.658 4.320 -0.002 0.000 0.214 325 A C 1.012 178.675 177.584 0.131 0.000 1.173 325 A CA 0.094 52.197 52.037 0.110 0.000 0.673 325 A CB -0.220 18.853 19.000 0.121 0.000 0.830 325 A HN 0.485 nan 8.150 nan 0.000 0.453 326 I N 1.750 122.433 120.570 0.188 0.000 2.634 326 I HA 0.320 4.489 4.170 -0.002 0.000 0.284 326 I C -0.355 175.734 176.117 -0.047 0.000 1.124 326 I CA -0.360 60.983 61.300 0.071 0.000 1.417 326 I CB 1.341 39.455 38.000 0.189 0.000 1.396 326 I HN 0.215 nan 8.210 nan 0.000 0.571 327 V N 5.292 125.106 119.914 -0.166 0.000 2.962 327 V HA 0.731 4.849 4.120 -0.002 0.000 0.313 327 V C -1.418 174.599 176.094 -0.129 0.000 1.099 327 V CA -0.573 61.616 62.300 -0.185 0.000 0.971 327 V CB 1.637 33.386 31.823 -0.124 0.000 1.028 327 V HN 0.787 nan 8.190 nan 0.000 0.430 328 Y N 0.406 120.640 120.300 -0.110 0.000 2.521 328 Y HA 0.852 5.402 4.550 0.000 0.000 0.328 328 Y C -1.034 174.896 175.900 0.051 0.000 1.151 328 Y CA -0.910 57.147 58.100 -0.071 0.000 1.054 328 Y CB 1.271 39.604 38.460 -0.211 0.000 1.338 328 Y HN 1.046 nan 8.280 nan 0.000 0.453 329 E N 2.092 122.514 120.200 0.369 0.000 2.367 329 E HA 0.619 4.968 4.350 -0.002 0.000 0.273 329 E C -3.370 173.497 176.600 0.446 0.000 0.903 329 E CA -2.536 54.066 56.400 0.337 0.000 0.764 329 E CB 3.119 32.920 29.700 0.168 0.000 1.252 329 E HN 0.362 nan 8.360 nan 0.000 0.446 330 P HA 0.080 nan 4.420 nan 0.000 0.271 330 P C -1.079 176.232 177.300 0.019 0.000 1.216 330 P CA 0.230 63.367 63.100 0.061 0.000 0.771 330 P CB 0.497 32.243 31.700 0.077 0.000 0.864 331 E N 1.219 121.380 120.200 -0.065 0.000 2.356 331 E HA 0.670 5.019 4.350 -0.002 0.000 0.275 331 E C -1.371 175.245 176.600 0.027 0.000 0.904 331 E CA -0.923 55.483 56.400 0.010 0.000 0.757 331 E CB 1.660 31.395 29.700 0.058 0.000 1.232 331 E HN 0.310 nan 8.360 nan 0.000 0.442 332 S N 1.505 117.257 115.700 0.087 0.000 2.667 332 S HA 0.766 5.235 4.470 -0.002 0.000 0.292 332 S C -0.906 173.771 174.600 0.128 0.000 1.126 332 S CA -0.761 57.517 58.200 0.129 0.000 0.881 332 S CB 1.841 65.036 63.200 -0.009 0.000 1.132 332 S HN 0.518 nan 8.310 nan 0.000 0.492 333 S N 0.681 116.412 115.700 0.052 0.000 2.549 333 S HA 0.651 5.119 4.470 -0.002 0.000 0.280 333 S C -2.038 172.525 174.600 -0.062 0.000 1.109 333 S CA -1.852 56.329 58.200 -0.031 0.000 0.905 333 S CB 1.610 64.719 63.200 -0.151 0.000 1.081 333 S HN 0.655 nan 8.310 nan 0.000 0.477 334 P HA -0.040 nan 4.420 nan 0.000 0.215 334 P C 1.176 178.438 177.300 -0.064 0.000 1.153 334 P CA 1.499 64.570 63.100 -0.047 0.000 0.853 334 P CB -0.038 31.642 31.700 -0.034 0.000 0.788 335 A N 0.244 123.016 122.820 -0.081 0.000 1.832 335 A HA -0.047 4.272 4.320 -0.002 0.000 0.214 335 A C 2.516 180.017 177.584 -0.137 0.000 1.204 335 A CA 1.166 53.148 52.037 -0.092 0.000 0.606 335 A CB -1.527 17.422 19.000 -0.086 0.000 0.849 335 A HN 0.090 nan 8.150 nan 0.000 0.445 336 L N -1.067 120.009 121.223 -0.246 0.000 2.131 336 L HA 0.133 4.472 4.340 -0.002 0.000 0.210 336 L C 1.460 178.173 176.870 -0.262 0.000 1.092 336 L CA 0.792 55.396 54.840 -0.394 0.000 0.759 336 L CB -0.830 40.643 42.059 -0.977 0.000 0.903 336 L HN 0.779 nan 8.230 nan 0.000 0.435 340 F N -0.181 119.569 119.950 -0.335 0.000 2.578 340 F HA 0.710 5.235 4.527 -0.003 0.000 0.311 340 F C 0.073 175.794 175.800 -0.131 0.000 1.094 340 F CA -0.845 57.067 58.000 -0.147 0.000 0.923 340 F CB 2.652 41.563 39.000 -0.149 0.000 1.230 340 F HN 0.412 nan 8.300 nan 0.000 0.450 341 R N 2.371 122.993 120.500 0.203 0.000 2.198 341 R HA 0.677 5.016 4.340 -0.002 0.000 0.339 341 R C -1.901 174.525 176.300 0.210 0.000 1.020 341 R CA -0.367 55.849 56.100 0.192 0.000 0.864 341 R CB 0.491 30.908 30.300 0.196 0.000 1.105 341 R HN 0.447 nan 8.270 nan 0.000 0.463 342 V N 3.377 123.345 119.914 0.090 0.000 2.555 342 V HA 0.719 4.838 4.120 -0.002 0.000 0.302 342 V C 0.540 176.167 176.094 -0.777 0.000 1.038 342 V CA -0.837 61.313 62.300 -0.250 0.000 0.887 342 V CB 1.994 33.625 31.823 -0.320 0.000 0.991 342 V HN 0.847 nan 8.190 nan 0.000 0.434 343 G N 2.609 110.700 108.800 -1.181 0.000 2.368 343 G HA2 0.712 4.671 3.960 -0.002 0.000 0.320 343 G HA3 0.712 4.671 3.960 -0.002 0.000 0.320 343 G C -1.231 172.870 174.900 -1.331 0.000 1.158 343 G CA -0.232 43.833 45.100 -1.725 0.000 0.912 343 G HN 0.370 nan 8.290 nan 0.000 0.456 344 F N 0.400 120.080 119.950 -0.449 0.000 2.594 344 F HA 0.455 4.982 4.527 0.000 0.000 0.335 344 F C 1.337 177.134 175.800 -0.006 0.000 1.058 344 F CA -1.064 56.773 58.000 -0.270 0.000 0.981 344 F CB 1.734 40.518 39.000 -0.359 0.000 1.289 344 F HN 0.234 nan 8.300 nan 0.000 0.490 345 L N 0.462 121.989 121.223 0.507 0.000 2.179 345 L HA 0.294 4.633 4.340 -0.002 0.000 0.208 345 L C 1.016 177.967 176.870 0.135 0.000 1.096 345 L CA 0.873 55.853 54.840 0.234 0.000 0.779 345 L CB -0.463 41.676 42.059 0.133 0.000 0.922 345 L HN 0.820 nan 8.230 nan 0.000 0.443 346 G N -1.973 106.937 108.800 0.183 0.000 2.490 346 G HA2 0.268 4.227 3.960 -0.002 0.000 0.308 346 G HA3 0.268 4.227 3.960 -0.002 0.000 0.308 346 G C -0.103 174.865 174.900 0.113 0.000 1.286 346 G CA -0.709 44.472 45.100 0.136 0.000 0.825 346 G HN -0.138 nan 8.290 nan 0.000 0.479 347 L N -0.131 121.160 121.223 0.114 0.000 2.093 347 L HA 0.042 4.381 4.340 -0.002 0.000 0.208 347 L C 2.770 179.607 176.870 -0.055 0.000 1.085 347 L CA 0.913 55.763 54.840 0.016 0.000 0.755 347 L CB -0.313 41.783 42.059 0.062 0.000 0.904 347 L HN 0.431 nan 8.230 nan 0.000 0.435 348 L N -0.617 120.591 121.223 -0.025 0.000 2.027 348 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 348 L C 1.772 178.678 176.870 0.060 0.000 1.074 348 L CA 1.314 56.072 54.840 -0.138 0.000 0.745 348 L CB -0.733 41.043 42.059 -0.472 0.000 0.898 348 L HN 0.231 nan 8.230 nan 0.000 0.433 352 I N 1.966 122.523 120.570 -0.022 0.000 2.069 352 I HA -0.271 3.897 4.170 -0.002 0.000 0.237 352 I C 2.334 178.463 176.117 0.020 0.000 1.053 352 I CA 1.747 63.084 61.300 0.063 0.000 1.311 352 I CB -0.298 37.831 38.000 0.214 0.000 1.030 352 I HN 0.092 nan 8.210 nan 0.000 0.398 353 V N 0.533 120.438 119.914 -0.016 0.000 2.439 353 V HA -0.352 3.767 4.120 -0.002 0.000 0.253 353 V C 2.379 178.318 176.094 -0.259 0.000 1.074 353 V CA 1.985 64.130 62.300 -0.257 0.000 1.076 353 V CB -0.888 30.806 31.823 -0.215 0.000 0.664 353 V HN 0.518 nan 8.190 nan 0.000 0.461 354 Q N -0.438 119.248 119.800 -0.190 0.000 2.008 354 Q HA -0.168 4.171 4.340 -0.002 0.000 0.196 354 Q C 2.323 178.275 176.000 -0.079 0.000 0.973 354 Q CA 1.529 57.246 55.803 -0.144 0.000 0.826 354 Q CB -0.255 28.393 28.738 -0.150 0.000 0.894 354 Q HN 0.699 nan 8.270 nan 0.000 0.439 355 E N 0.872 121.037 120.200 -0.059 0.000 2.086 355 E HA -0.231 4.118 4.350 -0.002 0.000 0.200 355 E C 2.117 178.720 176.600 0.006 0.000 1.012 355 E CA 0.852 57.238 56.400 -0.024 0.000 0.812 355 E CB -0.195 29.494 29.700 -0.017 0.000 0.743 355 E HN 0.156 nan 8.360 nan 0.000 0.453 356 R N 0.543 121.059 120.500 0.026 0.000 2.148 356 R HA -0.073 4.266 4.340 -0.002 0.000 0.227 356 R C 2.295 178.684 176.300 0.149 0.000 1.103 356 R CA 0.715 56.873 56.100 0.096 0.000 0.983 356 R CB -0.105 30.316 30.300 0.201 0.000 0.874 356 R HN 0.254 nan 8.270 nan 0.000 0.451 357 L N -0.081 121.187 121.223 0.075 0.000 2.049 357 L HA -0.088 4.250 4.340 -0.002 0.000 0.203 357 L C 2.155 179.105 176.870 0.133 0.000 1.074 357 L CA 1.164 56.087 54.840 0.138 0.000 0.749 357 L CB -0.363 41.660 42.059 -0.060 0.000 0.907 357 L HN 0.158 nan 8.230 nan 0.000 0.439 358 E N -0.323 119.905 120.200 0.048 0.000 2.153 358 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 358 E C 2.020 178.643 176.600 0.038 0.000 0.988 358 E CA 0.818 57.239 56.400 0.036 0.000 0.811 358 E CB 0.127 29.832 29.700 0.009 0.000 0.746 358 E HN 0.395 nan 8.360 nan 0.000 0.466 359 R N 0.875 121.394 120.500 0.032 0.000 1.841 359 R HA 0.001 4.340 4.340 -0.002 0.000 0.157 359 R C 1.986 178.270 176.300 -0.027 0.000 1.339 359 R CA 0.435 56.537 56.100 0.003 0.000 1.482 359 R CB -0.308 29.989 30.300 -0.005 0.000 0.808 359 R HN 0.030 nan 8.270 nan 0.000 0.551 360 E N -0.139 120.010 120.200 -0.086 0.000 2.449 360 E HA -0.242 4.107 4.350 -0.002 0.000 0.206 360 E C 0.700 176.982 176.600 -0.530 0.000 1.064 360 E CA 1.393 57.622 56.400 -0.285 0.000 0.875 360 E CB -0.041 29.448 29.700 -0.351 0.000 0.796 360 E HN 0.431 nan 8.360 nan 0.000 0.550 361 Y N -2.173 118.132 120.300 0.008 0.000 2.499 361 Y HA 0.255 4.804 4.550 -0.001 0.000 0.253 361 Y C 1.737 177.634 175.900 -0.005 0.000 1.105 361 Y CA 0.197 58.298 58.100 0.001 0.000 1.240 361 Y CB 1.223 39.679 38.460 -0.007 0.000 1.289 361 Y HN 0.058 nan 8.280 nan 0.000 0.534 362 G N 0.585 109.447 108.800 0.103 0.000 2.377 362 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.250 362 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.250 362 G C 0.400 175.338 174.900 0.063 0.000 1.039 362 G CA 0.310 45.449 45.100 0.064 0.000 0.625 362 G HN 0.473 nan 8.290 nan 0.000 0.526 363 V N -1.336 118.627 119.914 0.083 0.000 2.814 363 V HA 0.498 4.616 4.120 -0.002 0.000 0.307 363 V C 0.308 176.422 176.094 0.033 0.000 1.089 363 V CA -0.305 62.023 62.300 0.047 0.000 1.212 363 V CB 1.081 32.916 31.823 0.021 0.000 0.912 363 V HN 0.248 nan 8.190 nan 0.000 0.497 364 K N 5.013 125.431 120.400 0.030 0.000 2.307 364 K HA 0.656 4.975 4.320 -0.002 0.000 0.263 364 K C -0.635 175.984 176.600 0.032 0.000 0.973 364 K CA -0.375 55.928 56.287 0.026 0.000 0.846 364 K CB 1.587 34.104 32.500 0.028 0.000 1.100 364 K HN 0.892 nan 8.250 nan 0.000 0.438 365 I N 0.790 121.375 120.570 0.024 0.000 2.646 365 I HA 0.595 4.764 4.170 -0.002 0.000 0.299 365 I C -0.027 176.119 176.117 0.047 0.000 1.036 365 I CA -1.055 60.267 61.300 0.038 0.000 1.074 365 I CB 1.258 39.266 38.000 0.013 0.000 1.258 365 I HN 0.464 nan 8.210 nan 0.000 0.430 366 I N 0.891 121.513 120.570 0.087 0.000 2.525 366 I HA 0.816 4.984 4.170 -0.002 0.000 0.301 366 I C -0.667 175.522 176.117 0.120 0.000 0.992 366 I CA -0.440 60.916 61.300 0.093 0.000 1.162 366 I CB 1.957 40.023 38.000 0.111 0.000 1.332 366 I HN 0.612 nan 8.210 nan 0.000 0.458 367 T N 2.695 117.302 114.554 0.089 0.000 2.879 367 T HA 0.371 4.720 4.350 -0.002 0.000 0.290 367 T C 0.227 174.987 174.700 0.099 0.000 0.993 367 T CA -0.597 61.558 62.100 0.093 0.000 0.975 367 T CB 1.666 70.546 68.868 0.020 0.000 0.981 367 T HN 0.911 nan 8.240 nan 0.000 0.439 368 T N 0.930 115.574 114.554 0.149 0.000 2.640 368 T HA 0.550 4.898 4.350 -0.002 0.000 0.316 368 T C 0.778 175.530 174.700 0.086 0.000 1.036 368 T CA -0.661 61.519 62.100 0.134 0.000 1.009 368 T CB 0.244 69.225 68.868 0.189 0.000 1.017 368 T HN 0.772 nan 8.240 nan 0.000 0.530 369 A N 2.146 125.008 122.820 0.069 0.000 2.407 369 A HA 0.547 4.866 4.320 -0.002 0.000 0.248 369 A C -1.703 175.926 177.584 0.075 0.000 1.082 369 A CA -1.506 50.558 52.037 0.044 0.000 0.785 369 A CB -0.641 18.362 19.000 0.005 0.000 1.020 369 A HN 0.841 nan 8.150 nan 0.000 0.489 370 P HA 0.216 nan 4.420 nan 0.000 0.274 370 P C -1.231 176.127 177.300 0.097 0.000 1.237 370 P CA -0.310 62.843 63.100 0.089 0.000 0.793 370 P CB 0.845 32.576 31.700 0.052 0.000 0.977 371 N N -0.237 118.538 118.700 0.125 0.000 2.396 371 N HA 0.300 5.039 4.740 -0.002 0.000 0.275 371 N C -0.676 174.858 175.510 0.039 0.000 1.218 371 N CA -0.800 52.302 53.050 0.086 0.000 0.812 371 N CB 1.907 40.475 38.487 0.136 0.000 1.592 371 N HN 0.209 nan 8.380 nan 0.000 0.480 372 V N -1.238 118.589 119.914 -0.144 0.000 3.170 372 V HA 0.566 4.685 4.120 -0.002 0.000 0.309 372 V C 0.592 176.455 176.094 -0.385 0.000 1.071 372 V CA -0.892 61.263 62.300 -0.242 0.000 1.063 372 V CB 0.431 32.027 31.823 -0.378 0.000 1.123 372 V HN 0.605 nan 8.190 nan 0.000 0.464 373 I N 2.409 122.845 120.570 -0.223 0.000 2.416 373 I HA 0.307 4.475 4.170 -0.002 0.000 0.288 373 I C -0.650 175.388 176.117 -0.132 0.000 1.051 373 I CA 0.138 61.342 61.300 -0.160 0.000 1.375 373 I CB 0.285 38.267 38.000 -0.030 0.000 1.407 373 I HN 0.597 nan 8.210 nan 0.000 0.516 374 Y N 5.406 125.814 120.300 0.180 0.000 2.419 374 Y HA 0.506 5.053 4.550 -0.004 0.000 0.328 374 Y C 0.297 176.332 175.900 0.226 0.000 1.162 374 Y CA -0.784 57.478 58.100 0.271 0.000 1.174 374 Y CB 1.093 39.718 38.460 0.275 0.000 1.228 374 Y HN 0.373 nan 8.280 nan 0.000 0.473 375 R N 1.716 122.482 120.500 0.443 0.000 2.246 375 R HA 0.565 4.903 4.340 -0.002 0.000 0.332 375 R C -1.571 174.858 176.300 0.215 0.000 0.974 375 R CA -0.556 55.677 56.100 0.222 0.000 0.837 375 R CB 0.982 31.363 30.300 0.135 0.000 1.145 375 R HN 0.396 nan 8.270 nan 0.000 0.467 376 V N 3.658 123.609 119.914 0.062 0.000 2.459 376 V HA 0.275 4.393 4.120 -0.002 0.000 0.295 376 V C -0.267 175.682 176.094 -0.241 0.000 1.029 376 V CA -0.823 61.420 62.300 -0.094 0.000 0.874 376 V CB 1.800 33.477 31.823 -0.244 0.000 0.985 376 V HN 0.476 nan 8.190 nan 0.000 0.438 377 K N 5.650 125.761 120.400 -0.482 0.000 2.265 377 K HA 0.530 4.849 4.320 -0.002 0.000 0.267 377 K C -0.422 175.878 176.600 -0.499 0.000 0.994 377 K CA -0.422 55.471 56.287 -0.656 0.000 0.860 377 K CB 0.791 32.387 32.500 -1.507 0.000 1.099 377 K HN 0.752 nan 8.250 nan 0.000 0.448 378 K N 2.595 122.788 120.400 -0.345 0.000 2.281 378 K HA 0.459 4.777 4.320 -0.002 0.000 0.242 378 K C -0.701 175.724 176.600 -0.291 0.000 0.971 378 K CA -1.098 55.016 56.287 -0.289 0.000 0.834 378 K CB 1.603 33.972 32.500 -0.218 0.000 1.181 378 K HN 0.290 nan 8.250 nan 0.000 0.435 379 K N 0.786 120.958 120.400 -0.379 0.000 2.414 379 K HA 0.063 4.382 4.320 -0.002 0.000 0.272 379 K C -0.598 175.646 176.600 -0.593 0.000 0.993 379 K CA -0.046 55.843 56.287 -0.663 0.000 0.964 379 K CB -0.130 31.730 32.500 -1.067 0.000 0.925 379 K HN 0.647 nan 8.250 nan 0.000 0.487 380 F N -1.814 118.097 119.950 -0.065 0.000 2.619 380 F HA -0.254 4.271 4.527 -0.004 0.000 0.425 380 F C 0.312 176.076 175.800 -0.059 0.000 0.575 380 F CA 0.788 58.755 58.000 -0.055 0.000 1.289 380 F CB -2.102 36.867 39.000 -0.052 0.000 1.859 380 F HN 0.462 nan 8.300 nan 0.000 0.280 381 T N 1.595 116.162 114.554 0.022 0.000 2.842 381 T HA 0.297 4.646 4.350 -0.002 0.000 0.308 381 T C 0.802 175.474 174.700 -0.048 0.000 1.041 381 T CA -0.470 61.625 62.100 -0.008 0.000 0.964 381 T CB 1.702 70.547 68.868 -0.039 0.000 0.972 381 T HN 0.021 nan 8.240 nan 0.000 0.460 382 D N 2.453 122.840 120.400 -0.023 0.000 2.088 382 D HA -0.092 4.547 4.640 -0.002 0.000 0.191 382 D C 0.961 177.239 176.300 -0.038 0.000 0.992 382 D CA 1.294 55.278 54.000 -0.027 0.000 0.831 382 D CB -0.020 40.774 40.800 -0.009 0.000 0.973 382 D HN 0.708 nan 8.370 nan 0.000 0.447 383 E N 1.345 121.526 120.200 -0.032 0.000 2.452 383 E HA 0.180 4.529 4.350 -0.002 0.000 0.261 383 E C -0.416 176.150 176.600 -0.058 0.000 0.987 383 E CA -0.276 56.104 56.400 -0.034 0.000 0.926 383 E CB 0.716 30.399 29.700 -0.028 0.000 0.934 383 E HN -0.184 nan 8.360 nan 0.000 0.452 384 V N 4.943 124.825 119.914 -0.053 0.000 2.530 384 V HA 0.136 4.255 4.120 -0.002 0.000 0.282 384 V C 0.547 176.602 176.094 -0.064 0.000 1.048 384 V CA -0.543 61.711 62.300 -0.075 0.000 0.997 384 V CB 0.855 32.661 31.823 -0.028 0.000 0.987 384 V HN 0.784 nan 8.190 nan 0.000 0.477 385 I N 4.099 124.620 120.570 -0.080 0.000 2.440 385 I HA 0.361 4.530 4.170 -0.002 0.000 0.294 385 I C 0.284 176.379 176.117 -0.035 0.000 0.995 385 I CA -0.324 60.939 61.300 -0.062 0.000 1.306 385 I CB 1.009 38.963 38.000 -0.077 0.000 1.407 385 I HN 0.684 nan 8.210 nan 0.000 0.501 386 E N 6.186 126.367 120.200 -0.032 0.000 2.146 386 E HA 0.305 4.654 4.350 -0.002 0.000 0.282 386 E C -1.115 175.482 176.600 -0.005 0.000 0.989 386 E CA -0.632 55.757 56.400 -0.018 0.000 0.799 386 E CB 1.993 31.658 29.700 -0.059 0.000 1.088 386 E HN 0.375 nan 8.360 nan 0.000 0.397 387 V N 4.933 124.892 119.914 0.074 0.000 2.364 387 V HA 0.213 4.331 4.120 -0.002 0.000 0.272 387 V C 0.940 177.037 176.094 0.006 0.000 1.036 387 V CA -0.209 62.153 62.300 0.103 0.000 0.880 387 V CB 1.079 33.088 31.823 0.309 0.000 0.991 387 V HN 0.700 nan 8.190 nan 0.000 0.460 388 R N 2.336 122.751 120.500 -0.141 0.000 2.221 388 R HA 0.188 4.527 4.340 -0.002 0.000 0.195 388 R C 0.682 176.882 176.300 -0.166 0.000 0.956 388 R CA -0.023 55.828 56.100 -0.415 0.000 1.064 388 R CB 0.296 30.111 30.300 -0.809 0.000 1.049 388 R HN 0.598 nan 8.270 nan 0.000 0.534 389 N N 1.671 120.354 118.700 -0.028 0.000 2.424 389 N HA 0.240 4.979 4.740 -0.002 0.000 0.271 389 N C -2.656 172.926 175.510 0.120 0.000 0.985 389 N CA -2.251 50.842 53.050 0.071 0.000 0.921 389 N CB 1.548 40.079 38.487 0.074 0.000 1.149 389 N HN -0.211 nan 8.380 nan 0.000 0.492 393 F N 3.362 123.303 119.950 -0.014 0.000 2.578 393 F HA 0.247 4.773 4.527 -0.001 0.000 0.376 393 F C -1.888 173.882 175.800 -0.050 0.000 1.085 393 F CA -1.063 56.914 58.000 -0.040 0.000 1.260 393 F CB 0.636 39.595 39.000 -0.068 0.000 1.095 393 F HN -0.306 nan 8.300 nan 0.000 0.573 394 P HA -0.062 nan 4.420 nan 0.000 0.261 394 P C -0.096 177.190 177.300 -0.024 0.000 1.183 394 P CA 0.436 63.425 63.100 -0.185 0.000 0.761 394 P CB 0.499 32.012 31.700 -0.312 0.000 0.785 395 D N 1.034 121.436 120.400 0.003 0.000 2.224 395 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 395 D C 0.530 176.832 176.300 0.002 0.000 0.965 395 D CA 1.154 55.167 54.000 0.022 0.000 0.852 395 D CB -0.069 40.736 40.800 0.008 0.000 0.947 395 D HN 0.353 nan 8.370 nan 0.000 0.494 396 N N 0.960 119.647 118.700 -0.020 0.000 2.521 396 N HA 0.167 4.905 4.740 -0.002 0.000 0.236 396 N C 0.786 176.273 175.510 -0.038 0.000 1.067 396 N CA -0.138 52.899 53.050 -0.023 0.000 0.939 396 N CB 1.296 39.771 38.487 -0.019 0.000 1.201 396 N HN -0.118 nan 8.380 nan 0.000 0.511 397 A N 3.225 126.032 122.820 -0.021 0.000 1.940 397 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 397 A C 1.953 179.512 177.584 -0.042 0.000 1.176 397 A CA 1.901 53.924 52.037 -0.023 0.000 0.631 397 A CB -0.747 18.248 19.000 -0.007 0.000 0.814 397 A HN 0.657 nan 8.150 nan 0.000 0.446 398 G N -0.911 107.869 108.800 -0.034 0.000 2.471 398 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.219 398 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.219 398 G C 1.262 176.124 174.900 -0.064 0.000 1.125 398 G CA 0.978 46.055 45.100 -0.038 0.000 0.775 398 G HN 0.489 nan 8.290 nan 0.000 0.548 399 L N 0.597 121.779 121.223 -0.069 0.000 2.599 399 L HA 0.418 4.757 4.340 -0.002 0.000 0.230 399 L C 0.649 177.418 176.870 -0.168 0.000 1.141 399 L CA 0.032 54.812 54.840 -0.100 0.000 0.877 399 L CB 0.034 42.063 42.059 -0.049 0.000 1.009 399 L HN 0.036 nan 8.230 nan 0.000 0.447 400 I N -0.126 120.348 120.570 -0.159 0.000 2.297 400 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 400 I C 0.971 176.988 176.117 -0.167 0.000 1.033 400 I CA -0.091 61.091 61.300 -0.197 0.000 1.253 400 I CB 1.230 39.120 38.000 -0.184 0.000 1.396 400 I HN 0.150 nan 8.210 nan 0.000 0.476 401 E N 5.365 125.426 120.200 -0.232 0.000 2.107 401 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 401 E C -0.843 175.743 176.600 -0.023 0.000 0.982 401 E CA 1.205 57.503 56.400 -0.170 0.000 0.809 401 E CB 0.354 29.904 29.700 -0.251 0.000 0.756 401 E HN 0.647 nan 8.360 nan 0.000 0.459 402 Y N -4.029 116.234 120.300 -0.061 0.000 2.814 402 Y HA 0.505 5.048 4.550 -0.010 0.000 0.348 402 Y C -1.519 174.380 175.900 -0.001 0.000 1.245 402 Y CA -1.611 56.476 58.100 -0.022 0.000 1.086 402 Y CB 0.786 39.244 38.460 -0.003 0.000 1.373 402 Y HN -0.330 nan 8.280 nan 0.000 0.451 403 V N 1.190 121.351 119.914 0.410 0.000 2.888 403 V HA 0.579 4.698 4.120 -0.002 0.000 0.309 403 V C -1.043 175.278 176.094 0.378 0.000 1.114 403 V CA -0.957 61.546 62.300 0.338 0.000 0.940 403 V CB 1.975 33.940 31.823 0.237 0.000 1.021 403 V HN 0.802 nan 8.190 nan 0.000 0.426 404 E N 2.625 123.089 120.200 0.440 0.000 2.293 404 E HA 0.652 5.001 4.350 -0.002 0.000 0.270 404 E C -1.276 175.672 176.600 0.581 0.000 0.879 404 E CA -0.794 55.885 56.400 0.465 0.000 0.756 404 E CB 3.118 33.107 29.700 0.482 0.000 1.208 404 E HN 0.901 nan 8.360 nan 0.000 0.428 405 E N 1.340 121.790 120.200 0.418 0.000 2.340 405 E HA 0.474 4.823 4.350 -0.002 0.000 0.273 405 E C -2.799 173.646 176.600 -0.258 0.000 0.891 405 E CA -2.526 53.958 56.400 0.140 0.000 0.757 405 E CB 2.167 32.015 29.700 0.247 0.000 1.231 405 E HN 0.086 nan 8.360 nan 0.000 0.439 406 P HA 0.074 nan 4.420 nan 0.000 0.268 406 P C -1.160 176.064 177.300 -0.128 0.000 1.205 406 P CA 0.017 62.842 63.100 -0.459 0.000 0.771 406 P CB 0.315 31.756 31.700 -0.431 0.000 0.858 407 F N 1.562 121.482 119.950 -0.049 0.000 2.538 407 F HA 0.451 4.976 4.527 -0.005 0.000 0.325 407 F C 0.507 176.291 175.800 -0.025 0.000 1.066 407 F CA -0.518 57.445 58.000 -0.061 0.000 0.946 407 F CB 2.044 40.995 39.000 -0.081 0.000 1.199 407 F HN 0.168 nan 8.300 nan 0.000 0.473 408 V N 1.054 121.026 119.914 0.096 0.000 3.040 408 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 408 V C -1.585 174.568 176.094 0.098 0.000 1.115 408 V CA -1.122 61.237 62.300 0.098 0.000 0.998 408 V CB 1.902 33.730 31.823 0.008 0.000 1.042 408 V HN 0.618 nan 8.190 nan 0.000 0.433 409 L N 3.541 124.843 121.223 0.132 0.000 2.264 409 L HA 0.681 5.020 4.340 -0.002 0.000 0.287 409 L C -0.404 176.576 176.870 0.184 0.000 1.039 409 L CA -0.108 54.805 54.840 0.122 0.000 0.829 409 L CB 0.909 43.022 42.059 0.090 0.000 1.211 409 L HN 0.622 nan 8.230 nan 0.000 0.427 410 V N 4.110 124.123 119.914 0.165 0.000 2.432 410 V HA 0.536 4.655 4.120 -0.002 0.000 0.275 410 V C 0.472 176.677 176.094 0.186 0.000 1.043 410 V CA -0.257 62.173 62.300 0.217 0.000 0.925 410 V CB 1.284 33.176 31.823 0.115 0.000 0.985 410 V HN 0.883 nan 8.190 nan 0.000 0.466 411 T N 3.573 118.250 114.554 0.205 0.000 2.823 411 T HA 0.836 5.184 4.350 -0.002 0.000 0.279 411 T C -0.705 174.075 174.700 0.133 0.000 0.998 411 T CA -0.553 61.590 62.100 0.071 0.000 0.994 411 T CB 1.486 70.436 68.868 0.136 0.000 0.960 411 T HN 0.353 nan 8.240 nan 0.000 0.448 412 I N 2.500 123.064 120.570 -0.011 0.000 2.608 412 I HA 0.535 4.704 4.170 -0.002 0.000 0.295 412 I C -0.653 175.506 176.117 0.070 0.000 1.049 412 I CA -1.319 60.044 61.300 0.106 0.000 1.063 412 I CB 2.286 40.351 38.000 0.109 0.000 1.248 412 I HN 0.555 nan 8.210 nan 0.000 0.424 413 I N 3.691 124.358 120.570 0.162 0.000 2.465 413 I HA 0.546 4.715 4.170 -0.002 0.000 0.291 413 I C -0.381 175.836 176.117 0.166 0.000 1.014 413 I CA -0.295 61.111 61.300 0.178 0.000 1.093 413 I CB 2.227 40.344 38.000 0.195 0.000 1.267 413 I HN 0.538 nan 8.210 nan 0.000 0.431 414 T N 6.101 120.758 114.554 0.171 0.000 2.885 414 T HA 0.428 4.777 4.350 -0.002 0.000 0.322 414 T C -2.882 171.940 174.700 0.204 0.000 1.387 414 T CA -1.331 60.888 62.100 0.200 0.000 1.041 414 T CB 2.263 71.251 68.868 0.199 0.000 1.287 414 T HN 0.122 nan 8.240 nan 0.000 0.491 415 P HA 0.286 nan 4.420 nan 0.000 0.271 415 P C 0.546 177.906 177.300 0.100 0.000 1.218 415 P CA -0.227 62.951 63.100 0.130 0.000 0.780 415 P CB 0.514 32.270 31.700 0.094 0.000 0.901 416 K N 2.355 122.791 120.400 0.060 0.000 2.059 416 K HA -0.254 4.065 4.320 -0.002 0.000 0.212 416 K C 1.857 178.444 176.600 -0.022 0.000 1.050 416 K CA 1.832 58.161 56.287 0.069 0.000 0.927 416 K CB -0.265 32.261 32.500 0.043 0.000 0.714 416 K HN 0.625 nan 8.250 nan 0.000 0.447 417 E N 0.504 120.598 120.200 -0.176 0.000 2.136 417 E HA -0.252 4.097 4.350 -0.002 0.000 0.202 417 E C 1.669 178.093 176.600 -0.293 0.000 1.019 417 E CA 1.758 57.963 56.400 -0.326 0.000 0.819 417 E CB -0.743 28.601 29.700 -0.594 0.000 0.739 417 E HN 0.530 nan 8.360 nan 0.000 0.458 418 Y N 0.916 121.240 120.300 0.040 0.000 2.511 418 Y HA 0.088 4.636 4.550 -0.002 0.000 0.279 418 Y C 2.506 178.420 175.900 0.023 0.000 1.157 418 Y CA 0.026 58.145 58.100 0.033 0.000 1.300 418 Y CB -0.225 38.263 38.460 0.046 0.000 1.052 418 Y HN -0.148 nan 8.280 nan 0.000 0.529 419 V N 0.093 120.097 119.914 0.149 0.000 2.282 419 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 419 V C 2.570 178.711 176.094 0.078 0.000 1.057 419 V CA 2.155 64.521 62.300 0.110 0.000 1.032 419 V CB -1.322 30.565 31.823 0.106 0.000 0.645 419 V HN 0.541 nan 8.190 nan 0.000 0.447 420 G N 0.630 109.471 108.800 0.067 0.000 2.514 420 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 420 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 420 G C -0.136 174.785 174.900 0.035 0.000 1.198 420 G CA 1.358 46.487 45.100 0.050 0.000 0.780 420 G HN 0.536 nan 8.290 nan 0.000 0.565 421 P HA -0.057 nan 4.420 nan 0.000 0.215 421 P C 1.945 179.228 177.300 -0.029 0.000 1.153 421 P CA 0.782 63.892 63.100 0.015 0.000 0.853 421 P CB -0.046 31.683 31.700 0.047 0.000 0.788 422 I N -1.175 119.380 120.570 -0.025 0.000 2.099 422 I HA -0.253 3.916 4.170 -0.002 0.000 0.239 422 I C 2.345 178.379 176.117 -0.139 0.000 1.066 422 I CA 1.555 62.798 61.300 -0.096 0.000 1.324 422 I CB -0.617 37.351 38.000 -0.053 0.000 1.037 422 I HN -0.134 nan 8.210 nan 0.000 0.401 423 I N 0.342 120.866 120.570 -0.077 0.000 2.151 423 I HA -0.393 3.776 4.170 -0.002 0.000 0.243 423 I C 2.661 178.743 176.117 -0.058 0.000 1.080 423 I CA 1.707 62.971 61.300 -0.060 0.000 1.339 423 I CB -0.398 37.650 38.000 0.080 0.000 1.039 423 I HN 0.367 nan 8.210 nan 0.000 0.409 424 Q N -0.083 119.701 119.800 -0.027 0.000 2.084 424 Q HA -0.247 4.091 4.340 -0.002 0.000 0.202 424 Q C 2.255 178.227 176.000 -0.047 0.000 0.978 424 Q CA 1.500 57.293 55.803 -0.018 0.000 0.844 424 Q CB -0.281 28.453 28.738 -0.008 0.000 0.898 424 Q HN 0.418 nan 8.270 nan 0.000 0.426 425 L N 0.290 121.463 121.223 -0.083 0.000 2.012 425 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 425 L C 2.158 178.985 176.870 -0.072 0.000 1.073 425 L CA 1.829 56.612 54.840 -0.094 0.000 0.748 425 L CB -0.817 41.144 42.059 -0.164 0.000 0.891 425 L HN 0.258 nan 8.230 nan 0.000 0.431 426 C N -0.251 118.952 119.300 -0.162 0.000 2.413 426 C HA -0.207 4.252 4.460 -0.002 0.000 0.276 426 C C 2.848 177.790 174.990 -0.080 0.000 1.236 426 C CA 1.210 60.086 59.018 -0.238 0.000 1.735 426 C CB -1.027 26.154 27.740 -0.931 0.000 2.031 426 C HN 0.800 nan 8.230 nan 0.000 0.474 427 Q N 1.270 121.059 119.800 -0.017 0.000 2.096 427 Q HA -0.268 4.071 4.340 -0.002 0.000 0.204 427 Q C 2.106 178.128 176.000 0.037 0.000 0.982 427 Q CA 2.250 58.099 55.803 0.077 0.000 0.850 427 Q CB -0.488 28.300 28.738 0.083 0.000 0.901 427 Q HN 0.781 nan 8.270 nan 0.000 0.422 428 E N 0.607 120.813 120.200 0.010 0.000 2.058 428 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 428 E C 1.121 177.729 176.600 0.015 0.000 0.997 428 E CA 1.192 57.595 56.400 0.006 0.000 0.801 428 E CB 0.013 29.707 29.700 -0.009 0.000 0.746 428 E HN 0.342 nan 8.360 nan 0.000 0.450 429 K N 0.144 120.556 120.400 0.021 0.000 2.546 429 K HA 0.074 4.393 4.320 -0.002 0.000 0.198 429 K C -0.208 176.394 176.600 0.004 0.000 1.028 429 K CA 0.097 56.400 56.287 0.028 0.000 1.150 429 K CB 0.061 32.587 32.500 0.043 0.000 0.876 429 K HN 0.153 nan 8.250 nan 0.000 0.508 430 R N -1.284 119.227 120.500 0.017 0.000 3.644 430 R HA -0.108 4.231 4.340 -0.002 0.000 0.308 430 R C 0.089 176.445 176.300 0.093 0.000 1.161 430 R CA 0.335 56.454 56.100 0.031 0.000 0.819 430 R CB -2.327 27.969 30.300 -0.008 0.000 1.363 430 R HN 0.325 nan 8.270 nan 0.000 0.479 431 G N 0.729 109.611 108.800 0.137 0.000 2.338 431 G HA2 0.567 4.526 3.960 -0.002 0.000 0.298 431 G HA3 0.567 4.526 3.960 -0.002 0.000 0.298 431 G C 0.099 175.227 174.900 0.381 0.000 1.140 431 G CA -0.603 44.671 45.100 0.291 0.000 0.860 431 G HN 0.158 nan 8.290 nan 0.000 0.470 432 I N 1.836 122.526 120.570 0.199 0.000 2.297 432 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 432 I C 0.695 176.590 176.117 -0.371 0.000 1.033 432 I CA -0.364 60.925 61.300 -0.017 0.000 1.253 432 I CB 1.472 39.462 38.000 -0.017 0.000 1.396 432 I HN 0.473 nan 8.210 nan 0.000 0.476 433 Q N 6.347 125.720 119.800 -0.711 0.000 2.289 433 Q HA 0.039 4.377 4.340 -0.002 0.000 0.273 433 Q C 0.278 176.002 176.000 -0.459 0.000 1.029 433 Q CA 0.189 55.338 55.803 -1.089 0.000 0.896 433 Q CB 0.805 29.066 28.738 -0.796 0.000 1.182 433 Q HN 0.479 nan 8.270 nan 0.000 0.385 434 K N 2.514 122.698 120.400 -0.361 0.000 2.365 434 K HA 0.201 4.519 4.320 -0.002 0.000 0.195 434 K C 0.005 176.534 176.600 -0.119 0.000 1.079 434 K CA 0.288 56.469 56.287 -0.177 0.000 0.979 434 K CB 0.360 32.792 32.500 -0.114 0.000 0.929 434 K HN 0.602 nan 8.250 nan 0.000 0.523 438 Y N 0.978 121.343 120.300 0.109 0.000 2.334 438 Y HA 0.541 5.090 4.550 -0.001 0.000 0.336 438 Y C 1.260 177.199 175.900 0.065 0.000 0.960 438 Y CA -1.533 56.620 58.100 0.088 0.000 1.164 438 Y CB 1.361 39.853 38.460 0.055 0.000 1.155 438 Y HN 0.561 nan 8.280 nan 0.000 0.478 439 L N 2.509 123.865 121.223 0.221 0.000 2.610 439 L HA 0.052 4.391 4.340 -0.002 0.000 0.232 439 L C -0.479 176.450 176.870 0.099 0.000 1.149 439 L CA 0.679 55.595 54.840 0.126 0.000 0.872 439 L CB -0.609 41.520 42.059 0.117 0.000 0.992 439 L HN 0.765 nan 8.230 nan 0.000 0.447 440 D N -4.678 115.800 120.400 0.130 0.000 2.993 440 D HA 0.016 4.655 4.640 -0.002 0.000 0.284 440 D C -2.502 173.820 176.300 0.036 0.000 1.172 440 D CA -0.883 53.153 54.000 0.060 0.000 0.729 440 D CB 0.321 41.138 40.800 0.028 0.000 1.270 440 D HN -0.343 nan 8.370 nan 0.000 0.436 441 P HA -0.152 nan 4.420 nan 0.000 0.222 441 P C 0.037 177.240 177.300 -0.161 0.000 1.142 441 P CA 1.099 64.102 63.100 -0.161 0.000 0.788 441 P CB 0.118 31.743 31.700 -0.124 0.000 0.767 442 N N -1.522 117.146 118.700 -0.053 0.000 2.181 442 N HA 0.058 4.796 4.740 -0.002 0.000 0.207 442 N C 0.006 175.552 175.510 0.060 0.000 1.182 442 N CA 0.421 53.456 53.050 -0.024 0.000 0.893 442 N CB 0.726 39.187 38.487 -0.044 0.000 1.032 442 N HN 0.093 nan 8.380 nan 0.000 0.513 443 T N 1.140 115.769 114.554 0.125 0.000 2.797 443 T HA 0.498 4.847 4.350 -0.002 0.000 0.279 443 T C 0.015 174.889 174.700 0.290 0.000 0.991 443 T CA -0.420 61.785 62.100 0.174 0.000 0.979 443 T CB 2.638 71.583 68.868 0.129 0.000 0.943 443 T HN -0.311 nan 8.240 nan 0.000 0.444 444 V N 3.361 123.427 119.914 0.253 0.000 2.581 444 V HA 0.494 4.613 4.120 -0.002 0.000 0.303 444 V C -0.967 175.235 176.094 0.180 0.000 1.041 444 V CA -1.052 61.360 62.300 0.187 0.000 0.907 444 V CB 1.489 33.382 31.823 0.117 0.000 0.994 444 V HN 0.847 nan 8.190 nan 0.000 0.442 445 Y N 4.541 124.849 120.300 0.013 0.000 2.377 445 Y HA 0.786 5.334 4.550 -0.002 0.000 0.339 445 Y C -0.957 174.971 175.900 0.046 0.000 1.011 445 Y CA -0.768 57.366 58.100 0.056 0.000 1.093 445 Y CB 1.380 39.873 38.460 0.056 0.000 1.201 445 Y HN 0.536 nan 8.280 nan 0.000 0.455 446 L N 5.405 126.307 121.223 -0.535 0.000 2.388 446 L HA 0.543 4.882 4.340 -0.002 0.000 0.264 446 L C -1.172 175.452 176.870 -0.410 0.000 0.998 446 L CA -0.889 53.771 54.840 -0.299 0.000 0.817 446 L CB 2.575 44.650 42.059 0.026 0.000 1.338 446 L HN 0.616 nan 8.230 nan 0.000 0.414 447 E N 1.570 121.672 120.200 -0.164 0.000 2.244 447 E HA 0.430 4.779 4.350 -0.002 0.000 0.260 447 E C -1.859 174.711 176.600 -0.050 0.000 0.884 447 E CA -0.518 55.837 56.400 -0.075 0.000 0.777 447 E CB 2.180 31.859 29.700 -0.035 0.000 1.197 447 E HN 0.294 nan 8.360 nan 0.000 0.416 448 Y N 0.933 121.218 120.300 -0.025 0.000 2.485 448 Y HA 0.345 4.893 4.550 -0.003 0.000 0.345 448 Y C 0.424 176.329 175.900 0.008 0.000 0.998 448 Y CA -0.595 57.502 58.100 -0.006 0.000 1.059 448 Y CB 1.902 40.358 38.460 -0.006 0.000 1.234 448 Y HN 0.465 nan 8.280 nan 0.000 0.461 452 L N 1.343 122.298 121.223 -0.447 0.000 2.156 452 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 452 L C 1.974 178.676 176.870 -0.280 0.000 1.095 452 L CA 2.603 57.227 54.840 -0.361 0.000 0.770 452 L CB -0.539 41.365 42.059 -0.258 0.000 0.914 452 L HN 0.574 nan 8.230 nan 0.000 0.439 453 S N -1.394 114.161 115.700 -0.241 0.000 2.440 453 S HA -0.183 4.286 4.470 -0.002 0.000 0.240 453 S C 1.678 176.224 174.600 -0.090 0.000 1.014 453 S CA 1.349 59.469 58.200 -0.133 0.000 0.980 453 S CB -0.567 62.597 63.200 -0.060 0.000 0.775 453 S HN 0.614 nan 8.310 nan 0.000 0.499 454 E N 0.447 120.559 120.200 -0.146 0.000 2.340 454 E HA 0.162 4.511 4.350 -0.002 0.000 0.194 454 E C 1.767 178.275 176.600 -0.154 0.000 0.996 454 E CA 0.199 56.547 56.400 -0.087 0.000 0.869 454 E CB -0.006 29.624 29.700 -0.115 0.000 0.835 454 E HN 0.523 nan 8.360 nan 0.000 0.493 455 I N 1.357 121.744 120.570 -0.304 0.000 2.584 455 I HA -0.084 4.085 4.170 -0.002 0.000 0.255 455 I C 2.359 178.423 176.117 -0.088 0.000 1.145 455 I CA 0.697 61.744 61.300 -0.420 0.000 1.462 455 I CB -0.682 36.921 38.000 -0.662 0.000 1.102 455 I HN 0.074 nan 8.210 nan 0.000 0.433 456 I N -1.300 119.238 120.570 -0.053 0.000 3.646 456 I HA 0.096 4.265 4.170 -0.002 0.000 0.301 456 I C 0.141 176.305 176.117 0.078 0.000 1.276 456 I CA 0.408 61.732 61.300 0.039 0.000 1.254 456 I CB -0.277 37.733 38.000 0.017 0.000 1.020 456 I HN -0.232 nan 8.210 nan 0.000 0.473 457 V N 3.559 123.535 119.914 0.104 0.000 2.380 457 V HA 0.151 4.269 4.120 -0.002 0.000 0.286 457 V C -0.291 175.884 176.094 0.135 0.000 1.015 457 V CA -0.315 62.065 62.300 0.132 0.000 0.834 457 V CB 1.049 32.998 31.823 0.210 0.000 1.009 457 V HN 0.692 nan 8.190 nan 0.000 0.428 458 D N 2.415 122.879 120.400 0.106 0.000 2.782 458 D HA -0.356 4.283 4.640 -0.002 0.000 0.231 458 D C 0.374 176.730 176.300 0.092 0.000 1.163 458 D CA 1.728 55.773 54.000 0.075 0.000 0.680 458 D CB -1.664 39.140 40.800 0.007 0.000 1.062 458 D HN 0.532 nan 8.370 nan 0.000 0.425 459 F N -0.484 119.462 119.950 -0.007 0.000 2.505 459 F HA 0.073 4.600 4.527 0.000 0.000 0.289 459 F C 2.278 178.027 175.800 -0.085 0.000 1.101 459 F CA 0.808 58.758 58.000 -0.083 0.000 1.446 459 F CB -0.013 38.910 39.000 -0.128 0.000 1.123 459 F HN 0.213 nan 8.300 nan 0.000 0.564 460 H N 0.143 119.295 119.070 0.138 0.000 2.357 460 H HA -0.116 4.439 4.556 -0.002 0.000 0.301 460 H C 1.209 176.539 175.328 0.002 0.000 1.082 460 H CA 2.077 58.221 56.048 0.159 0.000 1.342 460 H CB -0.122 29.822 29.762 0.303 0.000 1.389 460 H HN 0.252 nan 8.280 nan 0.000 0.511 461 D N 0.562 120.998 120.400 0.060 0.000 2.120 461 D HA -0.114 4.525 4.640 -0.002 0.000 0.202 461 D C 2.261 178.470 176.300 -0.151 0.000 0.972 461 D CA 0.803 54.793 54.000 -0.016 0.000 0.837 461 D CB -0.099 40.721 40.800 0.033 0.000 0.989 461 D HN 0.288 nan 8.370 nan 0.000 0.469 462 K N 0.821 121.112 120.400 -0.181 0.000 2.152 462 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 462 K C 2.127 178.529 176.600 -0.331 0.000 1.048 462 K CA 0.738 56.889 56.287 -0.227 0.000 0.933 462 K CB -0.221 32.153 32.500 -0.210 0.000 0.721 462 K HN 0.090 nan 8.250 nan 0.000 0.447 463 I N 0.023 120.289 120.570 -0.507 0.000 2.617 463 I HA -0.196 3.973 4.170 -0.002 0.000 0.256 463 I C 1.440 177.342 176.117 -0.358 0.000 1.167 463 I CA 0.914 61.898 61.300 -0.526 0.000 1.469 463 I CB 0.123 37.637 38.000 -0.810 0.000 1.098 463 I HN 0.115 nan 8.210 nan 0.000 0.436 464 K N 0.233 120.437 120.400 -0.327 0.000 2.044 464 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 464 K C 2.247 178.703 176.600 -0.240 0.000 1.049 464 K CA 1.424 57.552 56.287 -0.265 0.000 0.945 464 K CB -0.742 31.614 32.500 -0.239 0.000 0.724 464 K HN 0.315 nan 8.250 nan 0.000 0.440 465 S N 2.181 117.762 115.700 -0.199 0.000 2.359 465 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 465 S C 2.016 176.516 174.600 -0.167 0.000 1.039 465 S CA 1.665 59.771 58.200 -0.156 0.000 1.042 465 S CB -0.406 62.721 63.200 -0.123 0.000 0.915 465 S HN 0.416 nan 8.310 nan 0.000 0.439 466 I N 0.531 120.990 120.570 -0.185 0.000 3.444 466 I HA 0.150 4.319 4.170 -0.002 0.000 0.287 466 I C 1.336 177.278 176.117 -0.292 0.000 1.302 466 I CA 1.081 62.288 61.300 -0.155 0.000 1.368 466 I CB -0.208 37.722 38.000 -0.117 0.000 1.048 466 I HN 0.446 nan 8.210 nan 0.000 0.487 467 S N 0.168 115.586 115.700 -0.470 0.000 2.730 467 S HA 0.342 4.811 4.470 -0.002 0.000 0.244 467 S C 0.842 174.983 174.600 -0.765 0.000 1.022 467 S CA -0.623 56.988 58.200 -0.981 0.000 1.014 467 S CB 0.007 62.872 63.200 -0.558 0.000 0.963 467 S HN 0.537 nan 8.310 nan 0.000 0.540 468 R N 0.734 120.969 120.500 -0.442 0.000 3.758 468 R HA -0.183 4.156 4.340 -0.002 0.000 0.299 468 R C 1.084 177.008 176.300 -0.627 0.000 1.182 468 R CA 0.546 56.424 56.100 -0.369 0.000 0.809 468 R CB -2.410 27.809 30.300 -0.136 0.000 1.249 468 R HN 1.262 nan 8.270 nan 0.000 0.497 469 G N -1.090 107.442 108.800 -0.447 0.000 2.148 469 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.254 469 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.254 469 G C 0.348 175.043 174.900 -0.340 0.000 0.981 469 G CA 0.477 45.353 45.100 -0.372 0.000 0.670 469 G HN 0.358 nan 8.290 nan 0.000 0.528 470 F N 0.993 120.867 119.950 -0.127 0.000 2.698 470 F HA 0.585 5.111 4.527 -0.002 0.000 0.295 470 F C 1.821 177.614 175.800 -0.011 0.000 1.124 470 F CA 0.139 58.116 58.000 -0.040 0.000 1.426 470 F CB 0.240 39.254 39.000 0.023 0.000 1.120 470 F HN 0.409 nan 8.300 nan 0.000 0.583 471 A N 0.347 123.220 122.820 0.089 0.000 2.290 471 A HA 0.611 4.930 4.320 -0.002 0.000 0.310 471 A C 0.234 177.904 177.584 0.143 0.000 1.202 471 A CA -0.315 51.786 52.037 0.108 0.000 0.837 471 A CB 0.181 19.203 19.000 0.035 0.000 1.139 471 A HN 0.161 nan 8.150 nan 0.000 0.509 472 S N 1.057 116.872 115.700 0.193 0.000 2.664 472 S HA 0.906 5.375 4.470 -0.002 0.000 0.304 472 S C -0.667 174.136 174.600 0.337 0.000 1.099 472 S CA -0.540 57.804 58.200 0.241 0.000 1.003 472 S CB 1.144 64.485 63.200 0.234 0.000 1.092 472 S HN 1.522 nan 8.310 nan 0.000 0.525 473 Y N -1.697 118.725 120.300 0.203 0.000 2.592 473 Y HA 0.817 5.365 4.550 -0.003 0.000 0.334 473 Y C -1.561 174.460 175.900 0.202 0.000 1.136 473 Y CA -0.942 57.284 58.100 0.210 0.000 1.042 473 Y CB 0.931 39.546 38.460 0.258 0.000 1.325 473 Y HN 0.727 nan 8.280 nan 0.000 0.457 474 D N 0.504 121.051 120.400 0.245 0.000 2.579 474 D HA 0.689 5.327 4.640 -0.002 0.000 0.257 474 D C -1.853 174.595 176.300 0.247 0.000 1.176 474 D CA -0.369 53.669 54.000 0.062 0.000 0.914 474 D CB 2.486 43.302 40.800 0.027 0.000 1.431 474 D HN 0.674 nan 8.370 nan 0.000 0.454 475 Y N -1.346 119.018 120.300 0.108 0.000 2.641 475 Y HA 0.525 5.073 4.550 -0.003 0.000 0.333 475 Y C -1.886 174.063 175.900 0.081 0.000 1.174 475 Y CA -1.078 57.085 58.100 0.105 0.000 1.057 475 Y CB 0.887 39.409 38.460 0.104 0.000 1.322 475 Y HN 0.331 nan 8.280 nan 0.000 0.457 476 E N 2.473 122.877 120.200 0.340 0.000 2.293 476 E HA 0.396 4.745 4.350 -0.002 0.000 0.270 476 E C -1.785 175.003 176.600 0.313 0.000 0.879 476 E CA -0.909 55.647 56.400 0.260 0.000 0.756 476 E CB 2.803 32.594 29.700 0.152 0.000 1.208 476 E HN 0.595 nan 8.360 nan 0.000 0.428 477 F N 3.960 124.009 119.950 0.164 0.000 2.538 477 F HA 0.169 4.691 4.527 -0.009 0.000 0.371 477 F C 0.617 176.480 175.800 0.105 0.000 1.087 477 F CA -0.497 57.578 58.000 0.125 0.000 1.250 477 F CB 0.461 39.527 39.000 0.110 0.000 1.110 477 F HN 0.558 nan 8.300 nan 0.000 0.570 478 I N 3.741 123.973 120.570 -0.563 0.000 3.658 478 I HA 0.648 4.817 4.170 -0.002 0.000 0.328 478 I C 0.244 175.949 176.117 -0.687 0.000 1.567 478 I CA 0.118 61.120 61.300 -0.497 0.000 1.078 478 I CB -0.128 37.770 38.000 -0.169 0.000 1.267 478 I HN 0.875 nan 8.210 nan 0.000 0.495 479 G N 1.133 108.992 108.800 -1.570 0.000 2.661 479 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.685 479 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.685 479 G C -1.399 173.519 174.900 0.030 0.000 1.298 479 G CA -0.829 43.876 45.100 -0.659 0.000 0.855 479 G HN 0.220 nan 8.290 nan 0.000 0.560 480 Y N 0.966 121.383 120.300 0.196 0.000 2.327 480 Y HA 0.652 5.213 4.550 0.017 0.000 0.336 480 Y C 1.380 177.365 175.900 0.142 0.000 1.035 480 Y CA -0.119 58.144 58.100 0.271 0.000 1.165 480 Y CB 1.331 39.942 38.460 0.252 0.000 1.181 480 Y HN 0.510 nan 8.280 nan 0.000 0.494 481 R N 5.004 125.649 120.500 0.241 0.000 2.534 481 R HA 0.391 4.729 4.340 -0.002 0.000 0.301 481 R C -2.819 173.579 176.300 0.164 0.000 0.961 481 R CA -2.222 53.896 56.100 0.031 0.000 0.871 481 R CB 1.587 31.615 30.300 -0.455 0.000 1.170 481 R HN 0.387 nan 8.270 nan 0.000 0.446 482 P HA 0.026 nan 4.420 nan 0.000 0.268 482 P C -0.777 176.604 177.300 0.136 0.000 1.204 482 P CA 0.155 63.304 63.100 0.083 0.000 0.768 482 P CB 1.146 32.798 31.700 -0.080 0.000 0.842 483 S N 1.119 116.931 115.700 0.188 0.000 2.618 483 S HA 0.241 4.710 4.470 -0.002 0.000 0.277 483 S C -0.948 173.696 174.600 0.073 0.000 1.138 483 S CA -0.522 57.790 58.200 0.187 0.000 0.844 483 S CB 1.372 64.754 63.200 0.303 0.000 1.127 483 S HN 0.427 nan 8.310 nan 0.000 0.474 484 D N 2.137 122.512 120.400 -0.042 0.000 2.517 484 D HA 0.402 5.041 4.640 -0.002 0.000 0.220 484 D C -0.830 175.174 176.300 -0.493 0.000 1.158 484 D CA 0.001 53.861 54.000 -0.233 0.000 0.992 484 D CB -0.613 40.057 40.800 -0.217 0.000 1.058 484 D HN 0.306 nan 8.370 nan 0.000 0.516 485 L N 3.268 124.346 121.223 -0.241 0.000 2.322 485 L HA 0.642 4.980 4.340 -0.002 0.000 0.269 485 L C 0.393 177.140 176.870 -0.204 0.000 1.012 485 L CA -1.156 53.523 54.840 -0.268 0.000 0.815 485 L CB 1.697 43.597 42.059 -0.266 0.000 1.295 485 L HN 0.251 nan 8.230 nan 0.000 0.438 486 I N -1.528 118.871 120.570 -0.286 0.000 3.191 486 I HA 0.563 4.732 4.170 -0.002 0.000 0.313 486 I C -1.324 174.527 176.117 -0.443 0.000 1.193 486 I CA -1.014 60.144 61.300 -0.236 0.000 0.968 486 I CB 2.439 40.343 38.000 -0.160 0.000 1.262 486 I HN 0.528 nan 8.210 nan 0.000 0.456 487 K N 3.206 123.394 120.400 -0.353 0.000 2.235 487 K HA 0.651 4.970 4.320 -0.002 0.000 0.266 487 K C -1.663 174.704 176.600 -0.389 0.000 0.980 487 K CA -0.628 55.390 56.287 -0.449 0.000 0.849 487 K CB 1.465 33.825 32.500 -0.233 0.000 1.098 487 K HN 0.658 nan 8.250 nan 0.000 0.445 488 L N 3.594 124.444 121.223 -0.621 0.000 2.325 488 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 488 L C 0.046 176.628 176.870 -0.479 0.000 1.023 488 L CA -0.926 53.558 54.840 -0.593 0.000 0.811 488 L CB 1.965 43.468 42.059 -0.927 0.000 1.249 488 L HN 0.788 nan 8.230 nan 0.000 0.431 489 T N -0.544 113.869 114.554 -0.234 0.000 2.888 489 T HA 0.678 5.026 4.350 -0.002 0.000 0.284 489 T C -0.404 174.277 174.700 -0.032 0.000 1.017 489 T CA -0.760 61.272 62.100 -0.113 0.000 1.022 489 T CB 2.161 70.984 68.868 -0.074 0.000 1.013 489 T HN 0.178 nan 8.240 nan 0.000 0.465 490 V N 3.052 122.981 119.914 0.025 0.000 2.417 490 V HA 0.544 4.662 4.120 -0.002 0.000 0.291 490 V C -0.805 175.292 176.094 0.006 0.000 1.024 490 V CA -0.834 61.496 62.300 0.051 0.000 0.861 490 V CB 0.861 32.750 31.823 0.110 0.000 0.985 490 V HN 0.759 nan 8.190 nan 0.000 0.436 491 L N 6.102 127.311 121.223 -0.024 0.000 2.356 491 L HA 0.600 4.939 4.340 -0.002 0.000 0.277 491 L C -0.400 176.430 176.870 -0.066 0.000 0.996 491 L CA -0.154 54.657 54.840 -0.049 0.000 0.822 491 L CB 1.673 43.688 42.059 -0.073 0.000 1.256 491 L HN 0.439 nan 8.230 nan 0.000 0.413 492 I N 3.623 124.168 120.570 -0.041 0.000 2.307 492 I HA 0.289 4.458 4.170 -0.002 0.000 0.287 492 I C -0.304 175.798 176.117 -0.025 0.000 1.054 492 I CA -0.486 60.799 61.300 -0.026 0.000 1.218 492 I CB 0.298 38.297 38.000 -0.002 0.000 1.398 492 I HN 0.727 nan 8.210 nan 0.000 0.475 493 N N 4.976 123.655 118.700 -0.036 0.000 2.753 493 N HA -0.192 4.547 4.740 -0.002 0.000 0.252 493 N C 0.048 175.536 175.510 -0.036 0.000 1.071 493 N CA 0.347 53.394 53.050 -0.005 0.000 0.690 493 N CB -0.780 37.718 38.487 0.017 0.000 0.906 493 N HN 0.580 nan 8.380 nan 0.000 0.552 494 K N -3.086 117.266 120.400 -0.080 0.000 3.426 494 K HA -0.259 4.060 4.320 -0.002 0.000 0.315 494 K C -0.236 176.336 176.600 -0.047 0.000 1.293 494 K CA 1.485 57.734 56.287 -0.062 0.000 0.955 494 K CB -0.824 31.657 32.500 -0.032 0.000 1.238 494 K HN 0.465 nan 8.250 nan 0.000 0.441 495 K N 0.751 121.125 120.400 -0.044 0.000 2.449 495 K HA 0.277 4.596 4.320 -0.002 0.000 0.257 495 K C -2.673 173.908 176.600 -0.031 0.000 0.989 495 K CA -2.525 53.742 56.287 -0.033 0.000 0.916 495 K CB 1.109 33.593 32.500 -0.027 0.000 1.136 495 K HN -0.164 nan 8.250 nan 0.000 0.439 496 P HA -0.003 nan 4.420 nan 0.000 0.269 496 P C -0.662 176.628 177.300 -0.017 0.000 1.209 496 P CA -0.281 62.805 63.100 -0.023 0.000 0.776 496 P CB 0.882 32.569 31.700 -0.022 0.000 0.876 497 V N 3.469 123.378 119.914 -0.008 0.000 2.289 497 V HA 0.051 4.169 4.120 -0.002 0.000 0.272 497 V C 1.431 177.529 176.094 0.006 0.000 1.026 497 V CA -0.184 62.110 62.300 -0.009 0.000 0.807 497 V CB 0.518 32.336 31.823 -0.009 0.000 1.044 497 V HN 0.565 nan 8.190 nan 0.000 0.443 498 D N 4.303 124.705 120.400 0.003 0.000 2.242 498 D HA -0.267 4.372 4.640 -0.002 0.000 0.190 498 D C 1.903 178.233 176.300 0.050 0.000 1.012 498 D CA 2.317 56.331 54.000 0.023 0.000 0.875 498 D CB 0.336 41.150 40.800 0.023 0.000 0.922 498 D HN 0.694 nan 8.370 nan 0.000 0.448 499 A N -0.392 122.455 122.820 0.044 0.000 2.278 499 A HA 0.125 4.444 4.320 -0.002 0.000 0.212 499 A C 1.986 179.629 177.584 0.097 0.000 1.213 499 A CA -0.020 52.071 52.037 0.090 0.000 0.840 499 A CB -0.059 18.986 19.000 0.075 0.000 0.866 499 A HN 0.249 nan 8.150 nan 0.000 0.489 500 L N 0.152 121.426 121.223 0.085 0.000 2.693 500 L HA 0.107 4.446 4.340 -0.002 0.000 0.235 500 L C 0.809 177.817 176.870 0.230 0.000 1.127 500 L CA 0.138 55.054 54.840 0.127 0.000 0.914 500 L CB 0.229 42.340 42.059 0.087 0.000 1.193 500 L HN 0.494 nan 8.230 nan 0.000 0.502 501 S N 0.425 116.218 115.700 0.155 0.000 2.580 501 S HA 0.451 4.920 4.470 -0.002 0.000 0.274 501 S C -0.420 174.280 174.600 0.167 0.000 1.329 501 S CA -0.588 57.662 58.200 0.083 0.000 1.036 501 S CB 0.933 64.115 63.200 -0.029 0.000 0.919 501 S HN 0.188 nan 8.310 nan 0.000 0.515 502 F N -0.851 119.046 119.950 -0.088 0.000 2.626 502 F HA 0.713 5.238 4.527 -0.003 0.000 0.311 502 F C -1.299 174.339 175.800 -0.269 0.000 1.088 502 F CA -1.974 55.945 58.000 -0.134 0.000 0.949 502 F CB 0.693 39.627 39.000 -0.110 0.000 1.322 502 F HN 0.291 nan 8.300 nan 0.000 0.461 503 I N 3.429 123.850 120.570 -0.248 0.000 2.312 503 I HA 0.534 4.703 4.170 -0.002 0.000 0.290 503 I C -0.268 175.637 176.117 -0.354 0.000 1.008 503 I CA -0.851 60.110 61.300 -0.565 0.000 1.226 503 I CB 0.781 38.213 38.000 -0.947 0.000 1.371 503 I HN 0.653 nan 8.210 nan 0.000 0.468 504 V N 6.574 126.265 119.914 -0.371 0.000 2.960 504 V HA 0.436 4.555 4.120 -0.002 0.000 0.315 504 V C -0.265 175.729 176.094 -0.166 0.000 1.087 504 V CA -0.684 61.461 62.300 -0.258 0.000 0.982 504 V CB 2.294 33.998 31.823 -0.198 0.000 1.039 504 V HN 0.778 nan 8.190 nan 0.000 0.437 505 H N 3.538 122.542 119.070 -0.110 0.000 2.764 505 H HA 0.292 4.847 4.556 -0.002 0.000 0.341 505 H C 1.037 176.358 175.328 -0.012 0.000 1.072 505 H CA 0.593 56.619 56.048 -0.037 0.000 1.444 505 H CB 1.932 31.707 29.762 0.021 0.000 1.458 505 H HN 0.880 nan 8.280 nan 0.000 0.572 506 A N 4.759 127.413 122.820 -0.276 0.000 1.927 506 A HA -0.236 4.082 4.320 -0.002 0.000 0.220 506 A C 1.985 179.694 177.584 0.207 0.000 1.185 506 A CA 1.960 53.971 52.037 -0.043 0.000 0.639 506 A CB -0.213 18.710 19.000 -0.129 0.000 0.820 506 A HN 0.817 nan 8.150 nan 0.000 0.451 507 D N -0.739 119.999 120.400 0.563 0.000 2.144 507 D HA -0.086 4.552 4.640 -0.002 0.000 0.200 507 D C 1.966 178.393 176.300 0.212 0.000 0.978 507 D CA 0.951 55.133 54.000 0.304 0.000 0.833 507 D CB -0.313 40.590 40.800 0.171 0.000 0.961 507 D HN 0.470 nan 8.370 nan 0.000 0.470 508 R N 0.642 121.300 120.500 0.264 0.000 2.313 508 R HA 0.233 4.572 4.340 -0.002 0.000 0.199 508 R C 1.997 178.487 176.300 0.316 0.000 0.958 508 R CA 0.319 56.573 56.100 0.257 0.000 1.047 508 R CB 0.082 30.578 30.300 0.327 0.000 0.955 508 R HN 0.038 nan 8.270 nan 0.000 0.481 509 A N 1.769 124.729 122.820 0.234 0.000 1.869 509 A HA -0.348 3.970 4.320 -0.002 0.000 0.218 509 A C 2.160 179.874 177.584 0.217 0.000 1.203 509 A CA 1.930 54.085 52.037 0.198 0.000 0.638 509 A CB -0.572 18.479 19.000 0.085 0.000 0.831 509 A HN 0.243 nan 8.150 nan 0.000 0.450 510 Q N -0.358 119.531 119.800 0.149 0.000 2.096 510 Q HA -0.225 4.114 4.340 -0.002 0.000 0.208 510 Q C 2.075 178.148 176.000 0.122 0.000 0.993 510 Q CA 2.537 58.410 55.803 0.117 0.000 0.862 510 Q CB -0.238 28.549 28.738 0.080 0.000 0.915 510 Q HN 0.708 nan 8.270 nan 0.000 0.416 511 K N -1.066 119.403 120.400 0.116 0.000 2.026 511 K HA -0.139 4.179 4.320 -0.002 0.000 0.208 511 K C 2.005 178.620 176.600 0.026 0.000 1.048 511 K CA 1.461 57.771 56.287 0.039 0.000 0.929 511 K CB -0.283 32.207 32.500 -0.017 0.000 0.713 511 K HN 0.199 nan 8.250 nan 0.000 0.439 512 F N 1.056 121.057 119.950 0.085 0.000 2.171 512 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 512 F C 2.459 178.333 175.800 0.123 0.000 1.090 512 F CA 1.209 59.264 58.000 0.090 0.000 1.293 512 F CB -0.393 38.727 39.000 0.201 0.000 1.013 512 F HN 0.063 nan 8.300 nan 0.000 0.486 513 A N 0.182 123.220 122.820 0.364 0.000 1.859 513 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 513 A C 2.190 179.868 177.584 0.158 0.000 1.198 513 A CA 2.128 54.332 52.037 0.277 0.000 0.629 513 A CB -0.682 18.429 19.000 0.185 0.000 0.830 513 A HN 0.218 nan 8.150 nan 0.000 0.446 514 R N -0.763 119.796 120.500 0.099 0.000 2.070 514 R HA -0.081 4.258 4.340 -0.002 0.000 0.233 514 R C 2.431 178.740 176.300 0.015 0.000 1.137 514 R CA 1.795 57.923 56.100 0.047 0.000 0.945 514 R CB -0.665 29.649 30.300 0.023 0.000 0.845 514 R HN 0.662 nan 8.270 nan 0.000 0.430 515 R N 0.195 120.678 120.500 -0.028 0.000 2.132 515 R HA -0.184 4.155 4.340 -0.002 0.000 0.233 515 R C 1.945 178.220 176.300 -0.042 0.000 1.125 515 R CA 2.456 58.511 56.100 -0.076 0.000 0.914 515 R CB -0.722 29.464 30.300 -0.191 0.000 0.845 515 R HN 0.105 nan 8.270 nan 0.000 0.431 516 V N 1.338 121.232 119.914 -0.032 0.000 2.439 516 V HA -0.322 3.796 4.120 -0.002 0.000 0.253 516 V C 2.537 178.638 176.094 0.011 0.000 1.074 516 V CA 1.989 64.266 62.300 -0.037 0.000 1.076 516 V CB -1.072 30.697 31.823 -0.090 0.000 0.664 516 V HN 0.634 nan 8.190 nan 0.000 0.461 517 A N -0.074 122.771 122.820 0.041 0.000 1.851 517 A HA -0.280 4.039 4.320 -0.002 0.000 0.216 517 A C 2.184 179.784 177.584 0.028 0.000 1.195 517 A CA 2.148 54.213 52.037 0.047 0.000 0.622 517 A CB -0.585 18.448 19.000 0.057 0.000 0.831 517 A HN 0.553 nan 8.150 nan 0.000 0.444 518 E N -0.632 119.577 120.200 0.014 0.000 2.110 518 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 518 E C 2.044 178.643 176.600 -0.001 0.000 0.988 518 E CA 1.475 57.879 56.400 0.006 0.000 0.804 518 E CB -0.099 29.597 29.700 -0.005 0.000 0.745 518 E HN 0.513 nan 8.360 nan 0.000 0.458 519 K N 0.374 120.767 120.400 -0.011 0.000 2.074 519 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 519 K C 1.558 178.156 176.600 -0.004 0.000 1.048 519 K CA 1.173 57.451 56.287 -0.015 0.000 0.926 519 K CB -0.237 32.245 32.500 -0.029 0.000 0.713 519 K HN 0.036 nan 8.250 nan 0.000 0.444 520 L N 0.669 121.895 121.223 0.005 0.000 2.131 520 L HA 0.081 4.420 4.340 -0.002 0.000 0.206 520 L C 2.418 179.299 176.870 0.018 0.000 1.087 520 L CA 1.591 56.439 54.840 0.013 0.000 0.767 520 L CB -0.780 41.292 42.059 0.021 0.000 0.917 520 L HN 0.247 nan 8.230 nan 0.000 0.441 521 R N 0.250 120.764 120.500 0.022 0.000 2.185 521 R HA -0.222 4.117 4.340 -0.002 0.000 0.247 521 R C 1.658 177.969 176.300 0.017 0.000 1.159 521 R CA 1.999 58.115 56.100 0.026 0.000 0.988 521 R CB -0.083 30.233 30.300 0.025 0.000 0.871 521 R HN 0.511 nan 8.270 nan 0.000 0.458 522 E N -1.034 119.172 120.200 0.010 0.000 2.244 522 E HA 0.020 4.369 4.350 -0.002 0.000 0.196 522 E C 1.700 178.303 176.600 0.006 0.000 0.939 522 E CA 0.985 57.389 56.400 0.006 0.000 0.884 522 E CB 0.279 29.980 29.700 0.001 0.000 0.850 522 E HN 0.267 nan 8.360 nan 0.000 0.481 523 T N 2.226 116.783 114.554 0.005 0.000 2.929 523 T HA -0.067 4.282 4.350 -0.002 0.000 0.271 523 T C 1.044 175.749 174.700 0.008 0.000 1.085 523 T CA 0.534 62.637 62.100 0.005 0.000 1.125 523 T CB -0.199 68.671 68.868 0.003 0.000 0.874 523 T HN 0.150 nan 8.240 nan 0.000 0.494 524 I N 1.491 122.068 120.570 0.012 0.000 2.365 524 I HA 0.405 4.574 4.170 -0.002 0.000 0.291 524 I C -2.852 173.274 176.117 0.015 0.000 1.004 524 I CA -3.158 58.151 61.300 0.015 0.000 1.311 524 I CB 0.921 38.935 38.000 0.022 0.000 1.401 524 I HN -0.157 nan 8.210 nan 0.000 0.491 525 P HA 0.279 nan 4.420 nan 0.000 0.286 525 P C -0.337 176.970 177.300 0.012 0.000 1.321 525 P CA -0.436 62.669 63.100 0.010 0.000 0.790 525 P CB 0.538 32.243 31.700 0.007 0.000 0.897 526 R N 2.803 123.309 120.500 0.011 0.000 2.526 526 R HA -0.089 4.250 4.340 -0.002 0.000 0.319 526 R C 0.949 177.251 176.300 0.004 0.000 0.888 526 R CA 0.864 56.970 56.100 0.011 0.000 1.127 526 R CB 0.195 30.499 30.300 0.005 0.000 0.888 526 R HN 0.619 nan 8.270 nan 0.000 0.410 527 Q N 2.563 122.368 119.800 0.009 0.000 2.934 527 Q HA 0.256 4.595 4.340 -0.002 0.000 0.219 527 Q C 1.071 177.051 176.000 -0.035 0.000 1.024 527 Q CA -0.677 55.122 55.803 -0.006 0.000 0.928 527 Q CB -0.023 28.725 28.738 0.015 0.000 1.594 527 Q HN 0.440 nan 8.270 nan 0.000 0.485 528 L N -0.715 120.452 121.223 -0.093 0.000 1.910 528 L HA 0.053 4.392 4.340 -0.002 0.000 0.221 528 L C 0.671 177.426 176.870 -0.192 0.000 1.084 528 L CA 1.009 55.714 54.840 -0.224 0.000 0.779 528 L CB -0.188 41.603 42.059 -0.446 0.000 0.888 528 L HN 0.570 nan 8.230 nan 0.000 0.432 529 F N 0.059 120.012 119.950 0.006 0.000 2.373 529 F HA -0.061 4.465 4.527 -0.002 0.000 0.285 529 F C 0.974 176.779 175.800 0.009 0.000 1.256 529 F CA 0.128 58.132 58.000 0.007 0.000 1.297 529 F CB -0.069 38.937 39.000 0.010 0.000 1.400 529 F HN 0.134 nan 8.300 nan 0.000 0.505 530 E N 0.545 120.906 120.200 0.268 0.000 2.115 530 E HA 0.281 4.630 4.350 -0.002 0.000 0.282 530 E C -1.441 175.236 176.600 0.128 0.000 0.987 530 E CA -0.461 56.020 56.400 0.136 0.000 0.797 530 E CB 1.143 30.893 29.700 0.084 0.000 1.086 530 E HN 0.270 nan 8.360 nan 0.000 0.397 531 V N 6.230 126.210 119.914 0.110 0.000 2.370 531 V HA 0.061 4.180 4.120 -0.002 0.000 0.257 531 V C 0.312 176.493 176.094 0.146 0.000 1.064 531 V CA -0.167 62.200 62.300 0.111 0.000 0.975 531 V CB -0.050 31.823 31.823 0.083 0.000 1.067 531 V HN 0.615 nan 8.190 nan 0.000 0.485 532 H N 5.630 124.715 119.070 0.026 0.000 2.527 532 H HA 0.615 5.170 4.556 -0.001 0.000 0.321 532 H C -0.789 174.551 175.328 0.019 0.000 1.087 532 H CA -0.881 55.179 56.048 0.019 0.000 1.337 532 H CB 1.060 30.828 29.762 0.010 0.000 1.440 532 H HN 0.526 nan 8.280 nan 0.000 0.490 533 I N 4.763 125.403 120.570 0.117 0.000 2.498 533 I HA 0.196 4.365 4.170 -0.002 0.000 0.290 533 I C -0.892 175.158 176.117 -0.111 0.000 1.032 533 I CA -0.570 60.712 61.300 -0.031 0.000 1.073 533 I CB 2.050 40.074 38.000 0.039 0.000 1.251 533 I HN 0.581 nan 8.210 nan 0.000 0.426 534 Q N 4.940 124.644 119.800 -0.161 0.000 2.347 534 Q HA 0.598 4.936 4.340 -0.002 0.000 0.271 534 Q C -1.393 174.586 176.000 -0.035 0.000 1.064 534 Q CA -0.819 54.910 55.803 -0.123 0.000 0.800 534 Q CB 3.611 32.213 28.738 -0.227 0.000 1.304 534 Q HN 0.351 nan 8.270 nan 0.000 0.438 535 V N 1.481 121.402 119.914 0.012 0.000 2.398 535 V HA 0.789 4.908 4.120 -0.002 0.000 0.286 535 V C -0.523 175.573 176.094 0.004 0.000 1.026 535 V CA -0.446 61.881 62.300 0.044 0.000 0.868 535 V CB 1.348 33.242 31.823 0.119 0.000 0.982 535 V HN 0.859 nan 8.190 nan 0.000 0.443 536 A N 4.458 127.259 122.820 -0.031 0.000 2.374 536 A HA 0.793 5.112 4.320 -0.002 0.000 0.317 536 A C -0.393 177.145 177.584 -0.077 0.000 1.094 536 A CA -0.810 51.200 52.037 -0.045 0.000 0.765 536 A CB 1.399 20.372 19.000 -0.046 0.000 1.268 536 A HN 0.759 nan 8.150 nan 0.000 0.438 537 K N 1.948 122.314 120.400 -0.058 0.000 2.484 537 K HA 0.462 4.781 4.320 -0.002 0.000 0.226 537 K C 0.377 176.947 176.600 -0.051 0.000 1.031 537 K CA 0.272 56.518 56.287 -0.069 0.000 1.026 537 K CB 0.075 32.547 32.500 -0.046 0.000 1.412 537 K HN 1.838 nan 8.250 nan 0.000 0.492 538 G N 2.986 111.752 108.800 -0.056 0.000 2.274 538 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.251 538 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.251 538 G C 0.777 175.660 174.900 -0.028 0.000 0.836 538 G CA 0.447 45.525 45.100 -0.036 0.000 1.246 538 G HN 1.257 nan 8.290 nan 0.000 0.355 539 G N 1.253 110.036 108.800 -0.028 0.000 3.548 539 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.224 539 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.224 539 G C 0.874 175.763 174.900 -0.019 0.000 1.351 539 G CA 1.333 46.420 45.100 -0.021 0.000 0.905 539 G HN 1.486 nan 8.290 nan 0.000 0.561 540 K N 1.157 121.548 120.400 -0.016 0.000 2.489 540 K HA 0.398 4.717 4.320 -0.002 0.000 0.278 540 K C 0.067 176.661 176.600 -0.010 0.000 1.000 540 K CA -0.055 56.227 56.287 -0.009 0.000 1.012 540 K CB 0.514 33.010 32.500 -0.006 0.000 0.903 540 K HN 0.179 nan 8.250 nan 0.000 0.485 541 V N 7.140 127.053 119.914 -0.001 0.000 2.407 541 V HA 0.139 4.257 4.120 -0.002 0.000 0.278 541 V C 0.932 177.036 176.094 0.016 0.000 1.037 541 V CA -0.286 62.016 62.300 0.003 0.000 0.900 541 V CB 1.111 32.938 31.823 0.008 0.000 0.983 541 V HN 0.771 nan 8.190 nan 0.000 0.459 542 I N 1.683 122.266 120.570 0.022 0.000 4.154 542 I HA 0.763 4.932 4.170 -0.002 0.000 0.334 542 I C 0.506 176.652 176.117 0.050 0.000 1.371 542 I CA -0.051 61.270 61.300 0.035 0.000 1.110 542 I CB 0.592 38.614 38.000 0.036 0.000 1.085 542 I HN 0.512 nan 8.210 nan 0.000 0.398 543 A N 0.559 123.410 122.820 0.052 0.000 2.566 543 A HA 0.762 5.080 4.320 -0.002 0.000 0.297 543 A C -0.920 176.702 177.584 0.063 0.000 1.059 543 A CA -0.337 51.738 52.037 0.063 0.000 0.691 543 A CB 1.843 20.891 19.000 0.080 0.000 1.282 543 A HN 0.122 nan 8.150 nan 0.000 0.401 544 S N 0.240 115.988 115.700 0.079 0.000 2.564 544 S HA 0.796 5.265 4.470 -0.002 0.000 0.274 544 S C -1.645 173.026 174.600 0.118 0.000 1.124 544 S CA -0.218 58.055 58.200 0.121 0.000 0.869 544 S CB 1.880 65.193 63.200 0.189 0.000 1.105 544 S HN 0.893 nan 8.310 nan 0.000 0.472 545 E N 1.483 121.779 120.200 0.160 0.000 2.428 545 E HA 0.299 4.648 4.350 -0.002 0.000 0.307 545 E C -1.485 175.210 176.600 0.160 0.000 0.902 545 E CA -0.221 56.249 56.400 0.117 0.000 0.799 545 E CB 0.862 30.608 29.700 0.077 0.000 1.351 545 E HN 0.651 nan 8.360 nan 0.000 0.392 546 R N 4.314 124.878 120.500 0.105 0.000 2.337 546 R HA 0.542 4.881 4.340 -0.002 0.000 0.319 546 R C 0.076 176.399 176.300 0.037 0.000 0.954 546 R CA -0.880 55.264 56.100 0.075 0.000 0.840 546 R CB 0.828 31.092 30.300 -0.060 0.000 1.164 546 R HN 0.328 nan 8.270 nan 0.000 0.472 547 I N 0.574 121.174 120.570 0.049 0.000 2.291 547 I HA 0.335 4.504 4.170 -0.002 0.000 0.290 547 I C -0.179 175.958 176.117 0.034 0.000 1.050 547 I CA -0.998 60.323 61.300 0.034 0.000 1.245 547 I CB 0.709 38.729 38.000 0.034 0.000 1.405 547 I HN 0.431 nan 8.210 nan 0.000 0.478 548 K N 7.408 127.821 120.400 0.022 0.000 2.544 548 K HA 0.022 4.341 4.320 -0.002 0.000 0.274 548 K C -1.666 174.952 176.600 0.031 0.000 0.962 548 K CA -0.760 55.541 56.287 0.023 0.000 0.946 548 K CB -0.242 32.265 32.500 0.012 0.000 0.905 548 K HN 0.510 nan 8.250 nan 0.000 0.521 549 P HA -0.177 nan 4.420 nan 0.000 0.285 549 P C 0.126 177.425 177.300 -0.001 0.000 1.587 549 P CA 0.643 63.759 63.100 0.027 0.000 1.225 549 P CB 0.104 31.816 31.700 0.020 0.000 1.162 550 L N -2.785 118.419 121.223 -0.032 0.000 2.276 550 L HA 0.550 4.889 4.340 -0.002 0.000 0.286 550 L C 0.423 177.273 176.870 -0.033 0.000 1.024 550 L CA -1.012 53.805 54.840 -0.039 0.000 0.826 550 L CB 0.884 42.902 42.059 -0.069 0.000 1.211 550 L HN 0.356 nan 8.230 nan 0.000 0.422 551 R N 0.000 120.488 120.500 -0.021 0.000 2.786 551 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 551 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 551 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 551 R HN 0.000 nan 8.270 nan 0.000 0.535