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 2imc_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPXXXQM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPPEXXQVPV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL XXXXXXXXGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVXXXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKLKN 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.589 174.600 -0.018 0.000 1.055 -9 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 -9 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 -8 S N 2.444 118.133 115.700 -0.020 0.000 2.503 -8 S HA 0.326 4.812 4.470 0.026 0.000 0.215 -8 S C 1.399 175.982 174.600 -0.027 0.000 1.003 -8 S CA 0.376 58.565 58.200 -0.019 0.000 0.910 -8 S CB 0.244 63.435 63.200 -0.014 0.000 0.790 -8 S HN 1.987 nan 8.310 nan 0.000 0.514 -7 G N 1.944 110.720 108.800 -0.040 0.000 2.295 -7 G HA2 -0.246 3.730 3.960 0.026 0.000 0.287 -7 G HA3 -0.246 3.730 3.960 0.026 0.000 0.287 -7 G C 0.523 175.382 174.900 -0.068 0.000 1.055 -7 G CA 0.392 45.454 45.100 -0.063 0.000 0.922 -7 G HN 0.496 nan 8.290 nan 0.000 0.503 -6 L N -1.424 119.771 121.223 -0.046 0.000 2.275 -6 L HA 0.051 4.407 4.340 0.026 0.000 0.215 -6 L C 1.142 177.990 176.870 -0.037 0.000 1.119 -6 L CA 0.887 55.709 54.840 -0.030 0.000 0.790 -6 L CB 0.094 42.144 42.059 -0.016 0.000 0.919 -6 L HN 0.252 nan 8.230 nan 0.000 0.443 -5 V N 0.485 120.365 119.914 -0.058 0.000 2.320 -5 V HA 0.164 4.299 4.120 0.026 0.000 0.257 -5 V C -1.255 174.792 176.094 -0.078 0.000 0.996 -5 V CA -0.671 61.598 62.300 -0.052 0.000 0.928 -5 V CB 0.633 32.423 31.823 -0.056 0.000 1.169 -5 V HN 0.088 nan 8.190 nan 0.000 0.475 -4 P HA -0.024 nan 4.420 nan 0.000 0.221 -4 P C 0.454 177.718 177.300 -0.060 0.000 1.150 -4 P CA 0.824 63.804 63.100 -0.199 0.000 0.800 -4 P CB 0.630 31.990 31.700 -0.566 0.000 0.787 -3 R N -1.024 119.488 120.500 0.021 0.000 2.651 -3 R HA 0.532 4.888 4.340 0.026 0.000 0.278 -3 R C 0.094 176.435 176.300 0.069 0.000 1.010 -3 R CA -0.032 56.120 56.100 0.087 0.000 0.896 -3 R CB 2.245 32.659 30.300 0.190 0.000 1.211 -3 R HN 0.138 nan 8.270 nan 0.000 0.456 -2 G N 0.617 109.447 108.800 0.050 0.000 2.615 -2 G HA2 -0.311 3.664 3.960 0.026 0.000 0.218 -2 G HA3 -0.311 3.664 3.960 0.026 0.000 0.218 -2 G C 0.429 175.327 174.900 -0.004 0.000 1.339 -2 G CA 0.031 45.157 45.100 0.043 0.000 0.884 -2 G HN 0.666 nan 8.290 nan 0.000 0.559 -1 S N -1.422 114.274 115.700 -0.006 0.000 2.475 -1 S HA 0.425 4.910 4.470 0.026 0.000 0.224 -1 S C 0.800 175.158 174.600 -0.403 0.000 1.042 -1 S CA 1.484 59.582 58.200 -0.169 0.000 0.935 -1 S CB 0.236 63.384 63.200 -0.087 0.000 0.801 -1 S HN 1.090 nan 8.310 nan 0.000 0.509 0 H N -0.329 118.739 119.070 -0.004 0.000 2.980 0 H HA 0.544 5.115 4.556 0.026 0.000 0.367 0 H C -0.775 174.551 175.328 -0.002 0.000 1.206 0 H CA -0.930 55.107 56.048 -0.019 0.000 1.126 0 H CB 1.096 30.836 29.762 -0.036 0.000 1.838 0 H HN 0.083 nan 8.280 nan 0.000 0.552 1 M N 1.493 121.160 119.600 0.111 0.000 2.249 1 M HA -0.008 4.487 4.480 0.026 0.000 0.340 1 M C 0.854 177.203 176.300 0.082 0.000 1.166 1 M CA 0.708 56.054 55.300 0.078 0.000 1.115 1 M CB 0.629 33.251 32.600 0.037 0.000 1.606 1 M HN 0.684 nan 8.290 nan 0.000 0.448 2 Q N 1.005 120.876 119.800 0.118 0.000 2.376 2 Q HA 0.012 4.367 4.340 0.026 0.000 0.206 2 Q C 0.964 176.951 176.000 -0.022 0.000 0.921 2 Q CA 0.982 56.862 55.803 0.129 0.000 0.911 2 Q CB 0.441 29.359 28.738 0.301 0.000 1.032 2 Q HN 0.768 nan 8.270 nan 0.000 0.510 3 F N -0.323 119.458 119.950 -0.281 0.000 2.537 3 F HA 0.170 4.714 4.527 0.030 0.000 0.275 3 F C 0.448 176.168 175.800 -0.133 0.000 0.947 3 F CA -0.218 57.511 58.000 -0.451 0.000 1.238 3 F CB 0.813 39.361 39.000 -0.754 0.000 1.071 3 F HN -0.351 nan 8.300 nan 0.000 0.749 4 V N 3.191 123.078 119.914 -0.045 0.000 2.521 4 V HA -0.006 4.130 4.120 0.026 0.000 0.286 4 V C 0.570 176.555 176.094 -0.182 0.000 1.034 4 V CA -0.007 62.218 62.300 -0.124 0.000 1.045 4 V CB 0.766 32.578 31.823 -0.018 0.000 0.974 4 V HN 0.339 nan 8.190 nan 0.000 0.480 5 N N 3.038 121.586 118.700 -0.253 0.000 2.409 5 N HA 0.028 4.783 4.740 0.026 0.000 0.179 5 N C 0.296 175.601 175.510 -0.341 0.000 1.032 5 N CA 0.828 53.707 53.050 -0.284 0.000 0.898 5 N CB 0.177 38.483 38.487 -0.301 0.000 0.971 5 N HN 0.558 nan 8.380 nan 0.000 0.441 6 K N 0.376 120.459 120.400 -0.530 0.000 2.523 6 K HA 0.236 4.572 4.320 0.026 0.000 0.257 6 K C -0.771 175.429 176.600 -0.668 0.000 0.932 6 K CA -0.383 55.483 56.287 -0.702 0.000 0.812 6 K CB 1.984 33.745 32.500 -1.232 0.000 1.326 6 K HN -0.040 nan 8.250 nan 0.000 0.433 7 Q N 2.177 121.757 119.800 -0.367 0.000 2.513 7 Q HA 0.170 4.526 4.340 0.026 0.000 0.227 7 Q C -0.610 175.295 176.000 -0.158 0.000 1.257 7 Q CA -0.104 55.577 55.803 -0.204 0.000 0.915 7 Q CB -0.237 28.445 28.738 -0.092 0.000 1.507 7 Q HN 0.232 nan 8.270 nan 0.000 0.543 8 F N 1.364 121.308 119.950 -0.010 0.000 2.450 8 F HA 0.138 4.680 4.527 0.026 0.000 0.339 8 F C 0.985 176.774 175.800 -0.017 0.000 1.146 8 F CA -0.206 57.797 58.000 0.005 0.000 1.267 8 F CB 0.535 39.521 39.000 -0.024 0.000 1.178 8 F HN 0.312 nan 8.300 nan 0.000 0.585 9 N N 1.213 120.064 118.700 0.252 0.000 2.319 9 N HA 0.062 4.818 4.740 0.026 0.000 0.305 9 N C 0.419 176.037 175.510 0.179 0.000 1.103 9 N CA -0.591 52.554 53.050 0.159 0.000 0.815 9 N CB 1.263 39.828 38.487 0.129 0.000 1.288 9 N HN 0.654 nan 8.380 nan 0.000 0.493 10 Y N 2.055 122.370 120.300 0.025 0.000 2.256 10 Y HA -0.103 4.463 4.550 0.026 0.000 0.288 10 Y C 1.534 177.568 175.900 0.223 0.000 1.155 10 Y CA 1.813 59.970 58.100 0.094 0.000 1.203 10 Y CB 0.270 38.753 38.460 0.038 0.000 0.980 10 Y HN 0.440 nan 8.280 nan 0.000 0.530 11 K N 0.264 120.757 120.400 0.155 0.000 2.444 11 K HA -0.015 4.321 4.320 0.026 0.000 0.193 11 K C -0.243 176.376 176.600 0.032 0.000 1.024 11 K CA 0.112 56.442 56.287 0.073 0.000 1.077 11 K CB -0.044 32.530 32.500 0.124 0.000 0.833 11 K HN 0.201 nan 8.250 nan 0.000 0.517 12 D N 3.193 123.638 120.400 0.074 0.000 2.583 12 D HA -0.022 4.633 4.640 0.026 0.000 0.232 12 D C -2.247 174.035 176.300 -0.030 0.000 1.128 12 D CA -0.923 53.117 54.000 0.067 0.000 0.859 12 D CB 0.412 41.317 40.800 0.175 0.000 1.169 12 D HN 0.070 nan 8.370 nan 0.000 0.481 13 P HA -0.004 nan 4.420 nan 0.000 0.271 13 P C -0.088 177.126 177.300 -0.144 0.000 1.218 13 P CA -0.544 62.508 63.100 -0.080 0.000 0.780 13 P CB 0.458 32.137 31.700 -0.036 0.000 0.901 14 V N -0.129 119.657 119.914 -0.213 0.000 2.872 14 V HA 0.161 4.297 4.120 0.026 0.000 0.307 14 V C 0.858 176.867 176.094 -0.141 0.000 1.072 14 V CA 0.361 62.499 62.300 -0.270 0.000 1.148 14 V CB -0.243 31.367 31.823 -0.355 0.000 0.954 14 V HN 0.788 nan 8.190 nan 0.000 0.490 15 N N 0.495 119.118 118.700 -0.127 0.000 2.036 15 N HA 0.327 5.082 4.740 0.026 0.000 0.228 15 N C 1.089 176.572 175.510 -0.046 0.000 1.368 15 N CA 0.482 53.492 53.050 -0.067 0.000 0.846 15 N CB 0.799 39.258 38.487 -0.047 0.000 1.145 15 N HN 1.659 nan 8.380 nan 0.000 0.502 16 G N -0.415 108.355 108.800 -0.050 0.000 2.184 16 G HA2 -0.315 3.661 3.960 0.026 0.000 0.264 16 G HA3 -0.315 3.661 3.960 0.026 0.000 0.264 16 G C 0.576 175.500 174.900 0.040 0.000 0.975 16 G CA 0.843 45.939 45.100 -0.008 0.000 0.642 16 G HN 0.287 nan 8.290 nan 0.000 0.536 17 V N 0.526 120.454 119.914 0.024 0.000 2.939 17 V HA 0.242 4.378 4.120 0.026 0.000 0.228 17 V C 1.879 177.973 176.094 0.000 0.000 1.162 17 V CA 2.029 64.345 62.300 0.028 0.000 1.222 17 V CB 0.198 32.016 31.823 -0.009 0.000 1.053 17 V HN 0.455 nan 8.190 nan 0.000 0.504 18 D N -0.879 119.484 120.400 -0.063 0.000 2.500 18 D HA 0.216 4.872 4.640 0.026 0.000 0.218 18 D C 0.177 176.323 176.300 -0.256 0.000 1.140 18 D CA 0.174 54.064 54.000 -0.182 0.000 0.830 18 D CB 0.290 41.067 40.800 -0.038 0.000 1.055 18 D HN 0.430 nan 8.370 nan 0.000 0.512 19 I N 0.866 121.305 120.570 -0.219 0.000 2.447 19 I HA 0.723 4.908 4.170 0.026 0.000 0.287 19 I C -0.850 175.064 176.117 -0.338 0.000 1.023 19 I CA -0.925 60.097 61.300 -0.464 0.000 1.083 19 I CB 2.022 39.739 38.000 -0.472 0.000 1.245 19 I HN 0.094 nan 8.210 nan 0.000 0.434 20 A N 4.924 127.519 122.820 -0.374 0.000 2.605 20 A HA 0.660 4.996 4.320 0.026 0.000 0.294 20 A C -1.786 175.577 177.584 -0.370 0.000 1.062 20 A CA -0.531 51.336 52.037 -0.284 0.000 0.682 20 A CB 0.904 19.884 19.000 -0.032 0.000 1.278 20 A HN 0.545 nan 8.150 nan 0.000 0.410 21 Y N 1.249 121.458 120.300 -0.151 0.000 2.359 21 Y HA 0.524 5.090 4.550 0.026 0.000 0.330 21 Y C 0.863 176.679 175.900 -0.141 0.000 1.143 21 Y CA 0.512 58.528 58.100 -0.141 0.000 1.318 21 Y CB 0.816 39.200 38.460 -0.127 0.000 1.234 21 Y HN 0.697 nan 8.280 nan 0.000 0.522 22 I N -0.405 120.169 120.570 0.005 0.000 3.074 22 I HA 0.713 4.899 4.170 0.026 0.000 0.310 22 I C -1.515 174.573 176.117 -0.049 0.000 1.153 22 I CA -1.355 59.900 61.300 -0.075 0.000 0.993 22 I CB 2.743 40.580 38.000 -0.271 0.000 1.237 22 I HN 0.426 nan 8.210 nan 0.000 0.443 23 K N 3.565 123.944 120.400 -0.035 0.000 2.427 23 K HA 0.628 4.964 4.320 0.026 0.000 0.252 23 K C -1.485 175.057 176.600 -0.097 0.000 0.931 23 K CA -0.707 55.545 56.287 -0.058 0.000 0.793 23 K CB 2.364 34.869 32.500 0.007 0.000 1.211 23 K HN 0.633 nan 8.250 nan 0.000 0.426 24 I N 5.704 126.217 120.570 -0.095 0.000 2.325 24 I HA 0.242 4.428 4.170 0.026 0.000 0.291 24 I C -1.772 174.259 176.117 -0.142 0.000 1.019 24 I CA -1.959 59.306 61.300 -0.059 0.000 1.302 24 I CB 1.017 39.043 38.000 0.043 0.000 1.401 24 I HN 0.490 nan 8.210 nan 0.000 0.485 30 M N -1.096 118.539 119.600 0.059 0.000 2.578 30 M HA 0.550 5.046 4.480 0.026 0.000 0.276 30 M C -1.443 174.895 176.300 0.063 0.000 1.245 30 M CA -1.015 54.348 55.300 0.106 0.000 0.871 30 M CB 2.316 34.992 32.600 0.127 0.000 1.722 30 M HN 0.559 nan 8.290 nan 0.000 0.473 31 Q N 1.539 121.392 119.800 0.089 0.000 2.340 31 Q HA 0.468 4.824 4.340 0.026 0.000 0.249 31 Q C -2.369 173.635 176.000 0.007 0.000 0.957 31 Q CA -1.495 54.335 55.803 0.045 0.000 0.882 31 Q CB 1.003 29.780 28.738 0.066 0.000 1.235 31 Q HN 0.394 nan 8.270 nan 0.000 0.439 32 P HA -0.028 nan 4.420 nan 0.000 0.268 32 P C -1.323 175.994 177.300 0.029 0.000 1.205 32 P CA -0.121 62.971 63.100 -0.014 0.000 0.771 32 P CB 0.553 32.229 31.700 -0.039 0.000 0.858 33 V N -0.173 119.750 119.914 0.015 0.000 2.581 33 V HA 0.489 4.624 4.120 0.026 0.000 0.303 33 V C 0.034 176.210 176.094 0.136 0.000 1.041 33 V CA -1.228 61.118 62.300 0.076 0.000 0.907 33 V CB 1.658 33.428 31.823 -0.087 0.000 0.994 33 V HN 0.334 nan 8.190 nan 0.000 0.442 34 K N 2.608 123.109 120.400 0.169 0.000 2.379 34 K HA 0.664 5.000 4.320 0.026 0.000 0.284 34 K C -0.144 176.410 176.600 -0.077 0.000 1.044 34 K CA 0.335 56.546 56.287 -0.127 0.000 0.974 34 K CB 0.701 33.068 32.500 -0.223 0.000 0.962 34 K HN 1.180 nan 8.250 nan 0.000 0.474 35 A N 4.056 126.722 122.820 -0.257 0.000 2.469 35 A HA 0.741 5.077 4.320 0.026 0.000 0.299 35 A C -1.651 175.759 177.584 -0.290 0.000 1.098 35 A CA -0.776 51.263 52.037 0.003 0.000 0.737 35 A CB 0.791 19.895 19.000 0.174 0.000 1.312 35 A HN 0.584 nan 8.150 nan 0.000 0.414 36 F N 0.586 120.548 119.950 0.019 0.000 2.518 36 F HA 0.473 5.016 4.527 0.027 0.000 0.323 36 F C 0.384 175.890 175.800 -0.490 0.000 1.129 36 F CA -0.500 57.223 58.000 -0.462 0.000 0.920 36 F CB 2.385 40.925 39.000 -0.768 0.000 1.160 36 F HN 0.530 nan 8.300 nan 0.000 0.440 37 K N 4.965 124.911 120.400 -0.758 0.000 2.250 37 K HA 0.313 4.649 4.320 0.026 0.000 0.280 37 K C 1.019 177.416 176.600 -0.339 0.000 1.098 37 K CA -0.137 55.486 56.287 -1.106 0.000 0.916 37 K CB 0.302 31.843 32.500 -1.599 0.000 1.209 37 K HN 0.868 nan 8.250 nan 0.000 0.461 38 I N -0.047 120.395 120.570 -0.212 0.000 3.059 38 I HA 0.112 4.297 4.170 0.026 0.000 0.270 38 I C 0.285 176.266 176.117 -0.228 0.000 1.238 38 I CA 0.304 61.564 61.300 -0.067 0.000 1.478 38 I CB -0.090 37.844 38.000 -0.110 0.000 1.097 38 I HN 0.530 nan 8.210 nan 0.000 0.455 39 H N 0.213 119.020 119.070 -0.437 0.000 2.987 39 H HA 0.328 4.901 4.556 0.028 0.000 0.316 39 H C -0.773 174.337 175.328 -0.363 0.000 1.380 39 H CA -0.864 54.870 56.048 -0.523 0.000 1.160 39 H CB 0.883 30.123 29.762 -0.870 0.000 1.865 39 H HN 0.080 nan 8.280 nan 0.000 0.521 40 N N 2.493 120.870 118.700 -0.539 0.000 2.294 40 N HA -0.022 4.734 4.740 0.026 0.000 0.263 40 N C -0.270 175.239 175.510 -0.001 0.000 1.281 40 N CA 1.105 54.015 53.050 -0.235 0.000 0.846 40 N CB 0.255 38.596 38.487 -0.244 0.000 1.061 40 N HN 0.636 nan 8.380 nan 0.000 0.478 41 K N 0.935 121.365 120.400 0.049 0.000 3.547 41 K HA -0.185 4.151 4.320 0.026 0.000 0.309 41 K C -0.634 176.071 176.600 0.176 0.000 1.324 41 K CA 0.950 57.325 56.287 0.146 0.000 0.988 41 K CB -2.172 30.411 32.500 0.138 0.000 1.261 41 K HN 0.633 nan 8.250 nan 0.000 0.444 42 I N -0.030 120.592 120.570 0.086 0.000 2.468 42 I HA 0.344 4.530 4.170 0.026 0.000 0.285 42 I C -0.513 175.587 176.117 -0.028 0.000 1.039 42 I CA -0.728 60.619 61.300 0.078 0.000 1.074 42 I CB 1.158 39.166 38.000 0.013 0.000 1.228 42 I HN -0.095 nan 8.210 nan 0.000 0.436 43 W N 5.145 126.442 121.300 -0.004 0.000 2.689 43 W HA 0.675 5.351 4.660 0.026 0.000 0.340 43 W C -0.732 175.824 176.519 0.062 0.000 1.060 43 W CA -0.744 56.611 57.345 0.017 0.000 1.218 43 W CB 1.764 31.227 29.460 0.005 0.000 1.410 43 W HN -0.010 nan 8.180 nan 0.000 0.528 44 V N 4.353 124.473 119.914 0.343 0.000 2.448 44 V HA 0.434 4.569 4.120 0.026 0.000 0.295 44 V C -0.332 176.004 176.094 0.404 0.000 1.025 44 V CA -0.946 61.561 62.300 0.345 0.000 0.859 44 V CB 1.337 33.333 31.823 0.289 0.000 0.988 44 V HN 0.351 nan 8.190 nan 0.000 0.431 45 I N 6.920 127.701 120.570 0.351 0.000 2.371 45 I HA 0.327 4.513 4.170 0.026 0.000 0.282 45 I C -2.259 173.965 176.117 0.178 0.000 1.031 45 I CA -1.806 59.668 61.300 0.289 0.000 1.180 45 I CB 2.023 40.161 38.000 0.231 0.000 1.336 45 I HN 0.444 nan 8.210 nan 0.000 0.467 46 P HA 0.167 nan 4.420 nan 0.000 0.226 46 P C -0.565 176.579 177.300 -0.259 0.000 1.783 46 P CA 0.250 63.202 63.100 -0.247 0.000 0.980 46 P CB 0.030 31.727 31.700 -0.005 0.000 1.967 47 E N 0.949 121.051 120.200 -0.163 0.000 2.367 47 E HA 0.342 4.708 4.350 0.026 0.000 0.273 47 E C 0.037 176.611 176.600 -0.043 0.000 0.903 47 E CA -0.967 55.415 56.400 -0.029 0.000 0.764 47 E CB 1.888 31.732 29.700 0.240 0.000 1.252 47 E HN 0.070 nan 8.360 nan 0.000 0.446 48 R N 1.253 121.717 120.500 -0.059 0.000 2.570 48 R HA 0.042 4.398 4.340 0.026 0.000 0.277 48 R C -0.045 176.251 176.300 -0.008 0.000 1.039 48 R CA -0.135 55.948 56.100 -0.029 0.000 1.065 48 R CB 0.016 30.284 30.300 -0.053 0.000 0.964 48 R HN 0.398 nan 8.270 nan 0.000 0.428 49 D N 1.912 122.335 120.400 0.038 0.000 2.470 49 D HA 0.003 4.658 4.640 0.026 0.000 0.226 49 D C 0.319 176.519 176.300 -0.166 0.000 1.196 49 D CA -0.001 54.025 54.000 0.042 0.000 0.979 49 D CB 0.317 41.212 40.800 0.159 0.000 1.059 49 D HN 0.476 nan 8.370 nan 0.000 0.515 50 T N 0.157 114.359 114.554 -0.587 0.000 3.223 50 T HA 0.160 4.526 4.350 0.026 0.000 0.259 50 T C 0.930 175.279 174.700 -0.586 0.000 1.015 50 T CA -0.280 61.476 62.100 -0.573 0.000 0.908 50 T CB -0.368 68.149 68.868 -0.585 0.000 1.054 50 T HN 0.157 nan 8.240 nan 0.000 0.567 51 F N 0.678 120.662 119.950 0.056 0.000 2.549 51 F HA 0.274 4.816 4.527 0.026 0.000 0.275 51 F C 2.572 178.411 175.800 0.064 0.000 0.990 51 F CA -0.103 57.934 58.000 0.061 0.000 1.274 51 F CB -0.733 38.315 39.000 0.080 0.000 1.064 51 F HN 0.037 nan 8.300 nan 0.000 0.715 52 T N -0.069 114.620 114.554 0.224 0.000 2.788 52 T HA -0.137 4.229 4.350 0.026 0.000 0.268 52 T C 0.761 175.502 174.700 0.068 0.000 1.044 52 T CA 1.296 63.439 62.100 0.072 0.000 1.139 52 T CB -0.419 68.353 68.868 -0.159 0.000 0.867 52 T HN -0.083 nan 8.240 nan 0.000 0.454 53 N N 1.128 119.857 118.700 0.048 0.000 2.446 53 N HA 0.224 4.980 4.740 0.026 0.000 0.265 53 N C -1.927 173.612 175.510 0.049 0.000 0.975 53 N CA -2.455 50.621 53.050 0.044 0.000 0.928 53 N CB 2.100 40.598 38.487 0.019 0.000 1.160 53 N HN -0.065 nan 8.380 nan 0.000 0.495 54 P HA -0.111 nan 4.420 nan 0.000 0.218 54 P C 0.224 177.539 177.300 0.026 0.000 1.148 54 P CA 1.280 64.407 63.100 0.045 0.000 0.822 54 P CB 0.538 32.266 31.700 0.047 0.000 0.784 55 E N -0.180 120.035 120.200 0.025 0.000 2.481 55 E HA -0.042 4.324 4.350 0.026 0.000 0.195 55 E C 0.437 177.045 176.600 0.013 0.000 1.047 55 E CA 0.327 56.737 56.400 0.017 0.000 0.867 55 E CB -0.071 29.641 29.700 0.020 0.000 0.858 55 E HN 0.510 nan 8.360 nan 0.000 0.513 56 E N 0.022 120.228 120.200 0.010 0.000 3.105 56 E HA 0.134 4.500 4.350 0.026 0.000 0.219 56 E C 0.629 177.212 176.600 -0.027 0.000 1.064 56 E CA -0.291 56.110 56.400 0.003 0.000 1.342 56 E CB 1.038 30.746 29.700 0.013 0.000 1.295 56 E HN 0.135 nan 8.360 nan 0.000 0.438 57 G N 1.806 110.587 108.800 -0.031 0.000 3.026 57 G HA2 -0.071 3.905 3.960 0.026 0.000 0.208 57 G HA3 -0.071 3.905 3.960 0.026 0.000 0.208 57 G C 0.151 175.006 174.900 -0.075 0.000 1.169 57 G CA 0.053 45.114 45.100 -0.064 0.000 0.788 57 G HN 0.330 nan 8.290 nan 0.000 0.533 58 D N -0.943 119.428 120.400 -0.049 0.000 2.596 58 D HA 0.199 4.855 4.640 0.026 0.000 0.234 58 D C 0.339 176.631 176.300 -0.014 0.000 1.181 58 D CA -0.835 53.142 54.000 -0.039 0.000 0.856 58 D CB 0.973 41.758 40.800 -0.025 0.000 1.498 58 D HN -0.037 nan 8.370 nan 0.000 0.446 59 L N 0.207 121.427 121.223 -0.005 0.000 2.685 59 L HA 0.162 4.518 4.340 0.026 0.000 0.233 59 L C 0.102 177.004 176.870 0.054 0.000 1.173 59 L CA -0.388 54.473 54.840 0.034 0.000 0.961 59 L CB -0.624 41.450 42.059 0.025 0.000 1.217 59 L HN 0.106 nan 8.230 nan 0.000 0.478 60 N N 2.562 121.272 118.700 0.015 0.000 2.442 60 N HA 0.177 4.933 4.740 0.026 0.000 0.265 60 N C -2.154 173.313 175.510 -0.071 0.000 1.138 60 N CA -1.155 51.879 53.050 -0.028 0.000 0.956 60 N CB 0.470 38.934 38.487 -0.039 0.000 1.067 60 N HN 0.011 nan 8.380 nan 0.000 0.474 61 P HA 0.160 nan 4.420 nan 0.000 0.269 61 P C -2.321 174.762 177.300 -0.361 0.000 1.215 61 P CA -0.749 61.983 63.100 -0.612 0.000 0.780 61 P CB -0.089 31.054 31.700 -0.928 0.000 0.898 62 P HA 0.332 nan 4.420 nan 0.000 0.277 62 P C -2.603 174.589 177.300 -0.180 0.000 1.271 62 P CA -1.909 61.089 63.100 -0.171 0.000 0.795 62 P CB -1.165 30.482 31.700 -0.090 0.000 1.101 63 P HA 0.139 nan 4.420 nan 0.000 0.267 63 P C 0.266 177.515 177.300 -0.084 0.000 1.205 63 P CA 0.332 63.378 63.100 -0.090 0.000 0.765 63 P CB 0.293 31.959 31.700 -0.058 0.000 0.828 68 V N 3.642 123.604 119.914 0.080 0.000 2.637 68 V HA 0.037 4.173 4.120 0.026 0.000 0.296 68 V C -1.384 174.750 176.094 0.068 0.000 1.046 68 V CA -0.739 61.599 62.300 0.064 0.000 1.066 68 V CB 0.600 32.461 31.823 0.062 0.000 0.968 68 V HN 0.714 nan 8.190 nan 0.000 0.483 69 P HA -0.182 nan 4.420 nan 0.000 0.219 69 P C 0.496 177.828 177.300 0.054 0.000 1.159 69 P CA 1.196 64.323 63.100 0.045 0.000 0.944 69 P CB -0.048 31.672 31.700 0.033 0.000 0.792 70 V N 0.281 120.226 119.914 0.051 0.000 2.287 70 V HA 0.268 4.404 4.120 0.026 0.000 0.246 70 V C 0.481 176.600 176.094 0.041 0.000 1.165 70 V CA 0.396 62.726 62.300 0.049 0.000 1.088 70 V CB -1.014 30.835 31.823 0.042 0.000 1.242 70 V HN 0.302 nan 8.190 nan 0.000 0.497 71 S N 3.862 119.591 115.700 0.050 0.000 2.567 71 S HA 0.753 5.238 4.470 0.026 0.000 0.270 71 S C -1.503 173.127 174.600 0.050 0.000 1.152 71 S CA -0.836 57.366 58.200 0.004 0.000 0.835 71 S CB 2.170 65.405 63.200 0.058 0.000 1.115 71 S HN 0.500 nan 8.310 nan 0.000 0.459 72 Y N 0.736 120.841 120.300 -0.324 0.000 2.399 72 Y HA 0.641 5.208 4.550 0.028 0.000 0.327 72 Y C -2.414 173.210 175.900 -0.461 0.000 1.111 72 Y CA -0.747 57.192 58.100 -0.268 0.000 1.047 72 Y CB 1.229 39.512 38.460 -0.296 0.000 1.259 72 Y HN 0.845 nan 8.280 nan 0.000 0.434 73 Y N 3.893 123.736 120.300 -0.762 0.000 2.446 73 Y HA 0.575 5.141 4.550 0.027 0.000 0.345 73 Y C -0.706 174.794 175.900 -0.666 0.000 0.984 73 Y CA -1.104 56.675 58.100 -0.534 0.000 1.058 73 Y CB 2.027 40.317 38.460 -0.282 0.000 1.220 73 Y HN 0.545 nan 8.280 nan 0.000 0.455 74 D N 0.285 120.571 120.400 -0.189 0.000 2.312 74 D HA 0.066 4.722 4.640 0.026 0.000 0.229 74 D C 0.300 176.638 176.300 0.064 0.000 1.337 74 D CA -0.115 53.849 54.000 -0.060 0.000 0.964 74 D CB 0.843 41.650 40.800 0.012 0.000 1.456 74 D HN 0.482 nan 8.370 nan 0.000 0.547 75 S N 0.986 116.716 115.700 0.050 0.000 2.465 75 S HA -0.137 4.349 4.470 0.026 0.000 0.241 75 S C 1.401 176.039 174.600 0.063 0.000 1.000 75 S CA 1.309 59.541 58.200 0.054 0.000 0.964 75 S CB -0.188 63.028 63.200 0.027 0.000 0.763 75 S HN 0.387 nan 8.310 nan 0.000 0.512 76 T N 0.223 114.830 114.554 0.089 0.000 3.067 76 T HA 0.138 4.504 4.350 0.026 0.000 0.257 76 T C 0.292 175.073 174.700 0.134 0.000 1.105 76 T CA -0.056 62.098 62.100 0.090 0.000 1.104 76 T CB -0.395 68.526 68.868 0.088 0.000 0.925 76 T HN 0.598 nan 8.240 nan 0.000 0.498 77 Y N 2.597 122.951 120.300 0.090 0.000 2.620 77 Y HA 0.293 4.859 4.550 0.027 0.000 0.330 77 Y C 0.612 176.565 175.900 0.089 0.000 1.186 77 Y CA -1.690 56.493 58.100 0.138 0.000 1.467 77 Y CB 0.079 38.692 38.460 0.254 0.000 1.262 77 Y HN 0.025 nan 8.280 nan 0.000 0.550 78 L N 4.484 125.345 121.223 -0.604 0.000 3.938 78 L HA -0.285 4.071 4.340 0.026 0.000 0.405 78 L C 0.973 177.664 176.870 -0.298 0.000 1.202 78 L CA 1.554 56.011 54.840 -0.639 0.000 0.920 78 L CB -2.018 39.445 42.059 -0.993 0.000 2.054 78 L HN 0.798 nan 8.230 nan 0.000 0.815 79 S N -3.908 111.695 115.700 -0.161 0.000 2.492 79 S HA 0.247 4.733 4.470 0.026 0.000 0.218 79 S C 0.860 175.416 174.600 -0.074 0.000 1.016 79 S CA 0.400 58.548 58.200 -0.087 0.000 0.916 79 S CB 0.087 63.267 63.200 -0.034 0.000 0.791 79 S HN 0.782 nan 8.310 nan 0.000 0.513 80 T N -0.353 114.151 114.554 -0.083 0.000 2.943 80 T HA 0.474 4.840 4.350 0.026 0.000 0.284 80 T C 0.042 174.666 174.700 -0.127 0.000 1.015 80 T CA -0.563 61.499 62.100 -0.064 0.000 1.042 80 T CB 1.290 70.142 68.868 -0.026 0.000 1.055 80 T HN -0.159 nan 8.240 nan 0.000 0.500 81 D N 0.995 121.339 120.400 -0.092 0.000 2.144 81 D HA -0.091 4.564 4.640 0.026 0.000 0.199 81 D C 1.824 178.048 176.300 -0.128 0.000 0.984 81 D CA 0.983 54.893 54.000 -0.149 0.000 0.834 81 D CB -0.196 40.639 40.800 0.059 0.000 0.955 81 D HN 0.504 nan 8.370 nan 0.000 0.465 82 N N 0.954 119.626 118.700 -0.046 0.000 2.104 82 N HA -0.142 4.614 4.740 0.026 0.000 0.190 82 N C 1.639 177.125 175.510 -0.041 0.000 1.024 82 N CA 0.803 53.841 53.050 -0.020 0.000 0.853 82 N CB -0.219 38.270 38.487 0.002 0.000 1.008 82 N HN 0.435 nan 8.380 nan 0.000 0.424 83 E N 0.851 121.014 120.200 -0.063 0.000 2.051 83 E HA -0.104 4.262 4.350 0.026 0.000 0.192 83 E C 1.828 178.377 176.600 -0.086 0.000 0.991 83 E CA 0.948 57.319 56.400 -0.048 0.000 0.799 83 E CB -0.000 29.659 29.700 -0.069 0.000 0.748 83 E HN 0.374 nan 8.360 nan 0.000 0.449 84 K N 0.672 120.923 120.400 -0.249 0.000 2.097 84 K HA -0.189 4.147 4.320 0.026 0.000 0.206 84 K C 1.903 178.384 176.600 -0.199 0.000 1.049 84 K CA 1.516 57.581 56.287 -0.369 0.000 0.933 84 K CB -0.133 31.814 32.500 -0.921 0.000 0.717 84 K HN 0.061 nan 8.250 nan 0.000 0.442 85 D N 0.901 121.214 120.400 -0.145 0.000 2.117 85 D HA -0.178 4.478 4.640 0.026 0.000 0.197 85 D C 1.759 178.077 176.300 0.029 0.000 0.987 85 D CA 1.278 55.289 54.000 0.018 0.000 0.829 85 D CB -0.053 40.784 40.800 0.063 0.000 0.961 85 D HN 0.053 nan 8.370 nan 0.000 0.460 86 N N -1.506 117.211 118.700 0.029 0.000 2.188 86 N HA -0.177 4.579 4.740 0.026 0.000 0.184 86 N C 1.521 177.071 175.510 0.067 0.000 1.018 86 N CA 0.841 53.913 53.050 0.037 0.000 0.858 86 N CB -0.301 38.205 38.487 0.030 0.000 0.989 86 N HN 0.321 nan 8.380 nan 0.000 0.426 87 Y N 0.231 120.522 120.300 -0.014 0.000 2.145 87 Y HA -0.184 4.383 4.550 0.028 0.000 0.286 87 Y C 2.073 177.990 175.900 0.030 0.000 1.145 87 Y CA 1.364 59.479 58.100 0.025 0.000 1.148 87 Y CB -0.430 38.038 38.460 0.013 0.000 0.981 87 Y HN 0.125 nan 8.280 nan 0.000 0.507 88 L N 1.019 122.370 121.223 0.212 0.000 2.017 88 L HA -0.205 4.151 4.340 0.026 0.000 0.208 88 L C 2.120 179.006 176.870 0.027 0.000 1.073 88 L CA 1.986 56.876 54.840 0.083 0.000 0.745 88 L CB -0.706 41.283 42.059 -0.117 0.000 0.894 88 L HN 0.144 nan 8.230 nan 0.000 0.432 89 K N -0.897 119.513 120.400 0.017 0.000 2.148 89 K HA -0.041 4.295 4.320 0.026 0.000 0.204 89 K C 1.997 178.592 176.600 -0.008 0.000 1.050 89 K CA 0.999 57.294 56.287 0.013 0.000 0.942 89 K CB -0.588 31.918 32.500 0.009 0.000 0.724 89 K HN 0.540 nan 8.250 nan 0.000 0.446 90 G N 0.994 109.765 108.800 -0.048 0.000 2.404 90 G HA2 -0.205 3.770 3.960 0.026 0.000 0.215 90 G HA3 -0.205 3.770 3.960 0.026 0.000 0.215 90 G C 1.577 176.438 174.900 -0.065 0.000 1.174 90 G CA 0.596 45.639 45.100 -0.095 0.000 0.780 90 G HN 0.076 nan 8.290 nan 0.000 0.537 91 V N 0.977 120.846 119.914 -0.075 0.000 2.343 91 V HA -0.192 3.944 4.120 0.026 0.000 0.247 91 V C 3.162 179.385 176.094 0.216 0.000 1.051 91 V CA 2.351 64.685 62.300 0.057 0.000 1.036 91 V CB -0.928 30.921 31.823 0.043 0.000 0.654 91 V HN 0.383 nan 8.190 nan 0.000 0.451 92 T N -0.494 114.151 114.554 0.152 0.000 2.652 92 T HA -0.298 4.068 4.350 0.026 0.000 0.267 92 T C 1.981 176.782 174.700 0.167 0.000 1.039 92 T CA 2.113 64.315 62.100 0.169 0.000 1.153 92 T CB -0.237 68.690 68.868 0.099 0.000 0.863 92 T HN 0.435 nan 8.240 nan 0.000 0.428 93 K N 0.472 120.925 120.400 0.089 0.000 2.063 93 K HA -0.010 4.325 4.320 0.026 0.000 0.208 93 K C 2.199 178.849 176.600 0.082 0.000 1.048 93 K CA 1.087 57.415 56.287 0.069 0.000 0.928 93 K CB -0.263 32.249 32.500 0.020 0.000 0.713 93 K HN 0.288 nan 8.250 nan 0.000 0.442 94 L N -0.367 120.881 121.223 0.042 0.000 2.093 94 L HA -0.124 4.231 4.340 0.026 0.000 0.208 94 L C 2.160 178.984 176.870 -0.076 0.000 1.085 94 L CA 0.972 55.788 54.840 -0.040 0.000 0.755 94 L CB -0.407 41.570 42.059 -0.136 0.000 0.904 94 L HN 0.139 nan 8.230 nan 0.000 0.435 95 F N 0.485 120.415 119.950 -0.032 0.000 2.126 95 F HA -0.214 4.331 4.527 0.029 0.000 0.299 95 F C 2.714 178.521 175.800 0.011 0.000 1.096 95 F CA 1.300 59.273 58.000 -0.044 0.000 1.255 95 F CB -0.177 38.844 39.000 0.035 0.000 0.997 95 F HN 0.056 nan 8.300 nan 0.000 0.479 96 E N -0.099 120.248 120.200 0.246 0.000 2.106 96 E HA -0.197 4.169 4.350 0.026 0.000 0.192 96 E C 2.254 178.981 176.600 0.212 0.000 0.984 96 E CA 0.781 57.315 56.400 0.224 0.000 0.806 96 E CB -0.434 29.367 29.700 0.168 0.000 0.750 96 E HN 0.376 nan 8.360 nan 0.000 0.458 97 R N 0.733 121.329 120.500 0.159 0.000 2.081 97 R HA -0.075 4.281 4.340 0.026 0.000 0.235 97 R C 2.439 178.914 176.300 0.292 0.000 1.131 97 R CA 1.112 57.320 56.100 0.181 0.000 0.960 97 R CB -0.269 30.071 30.300 0.067 0.000 0.856 97 R HN 0.095 nan 8.270 nan 0.000 0.436 98 I N -0.468 120.218 120.570 0.194 0.000 2.179 98 I HA -0.287 3.899 4.170 0.026 0.000 0.242 98 I C 1.913 178.102 176.117 0.118 0.000 1.088 98 I CA 1.252 62.658 61.300 0.176 0.000 1.357 98 I CB -0.293 37.633 38.000 -0.123 0.000 1.051 98 I HN 0.248 nan 8.210 nan 0.000 0.409 99 Y N 1.283 121.560 120.300 -0.038 0.000 2.571 99 Y HA -0.182 4.384 4.550 0.028 0.000 0.294 99 Y C 2.712 178.635 175.900 0.038 0.000 1.141 99 Y CA 1.087 59.150 58.100 -0.063 0.000 1.308 99 Y CB -0.108 38.300 38.460 -0.087 0.000 1.002 99 Y HN 0.224 nan 8.280 nan 0.000 0.551 100 S N -1.350 114.452 115.700 0.171 0.000 2.515 100 S HA -0.031 4.455 4.470 0.026 0.000 0.231 100 S C 0.925 175.553 174.600 0.047 0.000 0.987 100 S CA 0.355 58.650 58.200 0.158 0.000 0.936 100 S CB -1.036 62.353 63.200 0.315 0.000 0.766 100 S HN 0.384 nan 8.310 nan 0.000 0.528 101 T N -1.016 113.528 114.554 -0.017 0.000 2.902 101 T HA 0.449 4.815 4.350 0.026 0.000 0.283 101 T C 0.148 174.672 174.700 -0.293 0.000 1.009 101 T CA -0.648 61.384 62.100 -0.112 0.000 1.051 101 T CB 1.367 70.105 68.868 -0.218 0.000 0.999 101 T HN -0.116 nan 8.240 nan 0.000 0.474 102 D N 0.627 120.861 120.400 -0.277 0.000 2.104 102 D HA -0.099 4.557 4.640 0.026 0.000 0.194 102 D C 1.884 177.870 176.300 -0.522 0.000 0.994 102 D CA 0.897 54.710 54.000 -0.313 0.000 0.830 102 D CB -0.279 40.461 40.800 -0.100 0.000 0.959 102 D HN 0.434 nan 8.370 nan 0.000 0.452 103 L N 0.631 121.251 121.223 -1.005 0.000 2.046 103 L HA -0.001 4.355 4.340 0.026 0.000 0.208 103 L C 2.184 178.693 176.870 -0.602 0.000 1.077 103 L CA 1.970 56.218 54.840 -0.986 0.000 0.747 103 L CB -0.814 40.207 42.059 -1.730 0.000 0.896 103 L HN 0.081 nan 8.230 nan 0.000 0.432 104 G N -1.247 107.316 108.800 -0.396 0.000 2.422 104 G HA2 -0.197 3.779 3.960 0.026 0.000 0.218 104 G HA3 -0.197 3.779 3.960 0.026 0.000 0.218 104 G C 1.732 176.478 174.900 -0.257 0.000 1.140 104 G CA 0.469 45.495 45.100 -0.123 0.000 0.775 104 G HN 0.336 nan 8.290 nan 0.000 0.545 105 R N -0.448 119.810 120.500 -0.403 0.000 2.081 105 R HA 0.015 4.371 4.340 0.026 0.000 0.235 105 R C 2.712 178.892 176.300 -0.200 0.000 1.131 105 R CA 1.421 57.242 56.100 -0.464 0.000 0.960 105 R CB -0.371 29.556 30.300 -0.620 0.000 0.856 105 R HN 0.367 nan 8.270 nan 0.000 0.436 106 M N 0.223 119.696 119.600 -0.213 0.000 2.065 106 M HA -0.204 4.291 4.480 0.026 0.000 0.259 106 M C 2.337 178.510 176.300 -0.211 0.000 1.069 106 M CA 1.496 56.734 55.300 -0.103 0.000 1.110 106 M CB -0.472 32.132 32.600 0.006 0.000 1.328 106 M HN 0.126 nan 8.290 nan 0.000 0.405 107 L N 0.671 121.543 121.223 -0.584 0.000 2.012 107 L HA -0.165 4.190 4.340 0.026 0.000 0.210 107 L C 2.089 178.765 176.870 -0.323 0.000 1.073 107 L CA 1.886 56.209 54.840 -0.862 0.000 0.748 107 L CB -0.634 40.952 42.059 -0.789 0.000 0.891 107 L HN 0.256 nan 8.230 nan 0.000 0.431 108 L N -1.306 119.794 121.223 -0.206 0.000 2.156 108 L HA -0.160 4.196 4.340 0.026 0.000 0.208 108 L C 2.315 179.221 176.870 0.060 0.000 1.095 108 L CA 1.403 56.178 54.840 -0.109 0.000 0.770 108 L CB -0.806 41.054 42.059 -0.332 0.000 0.914 108 L HN 0.288 nan 8.230 nan 0.000 0.439 109 T N -0.936 113.672 114.554 0.089 0.000 2.708 109 T HA -0.176 4.190 4.350 0.026 0.000 0.266 109 T C 2.124 176.913 174.700 0.149 0.000 1.037 109 T CA 1.778 63.971 62.100 0.155 0.000 1.146 109 T CB -0.124 68.824 68.868 0.135 0.000 0.865 109 T HN 0.291 nan 8.240 nan 0.000 0.435 110 S N 1.120 116.896 115.700 0.127 0.000 2.368 110 S HA -0.019 4.467 4.470 0.026 0.000 0.225 110 S C 2.052 176.832 174.600 0.300 0.000 1.030 110 S CA 0.908 59.236 58.200 0.213 0.000 0.999 110 S CB -0.458 62.868 63.200 0.210 0.000 0.844 110 S HN 0.399 nan 8.310 nan 0.000 0.459 111 I N 1.188 121.875 120.570 0.196 0.000 2.127 111 I HA -0.172 4.014 4.170 0.026 0.000 0.241 111 I C 2.202 178.423 176.117 0.174 0.000 1.075 111 I CA 1.060 62.475 61.300 0.191 0.000 1.334 111 I CB -0.492 37.582 38.000 0.123 0.000 1.040 111 I HN 0.151 nan 8.210 nan 0.000 0.405 112 V N 0.756 120.780 119.914 0.183 0.000 2.407 112 V HA -0.232 3.904 4.120 0.026 0.000 0.248 112 V C 2.452 178.621 176.094 0.124 0.000 1.055 112 V CA 1.615 64.023 62.300 0.180 0.000 1.049 112 V CB -0.789 31.181 31.823 0.245 0.000 0.662 112 V HN 0.376 nan 8.190 nan 0.000 0.455 113 R N 0.637 121.215 120.500 0.130 0.000 2.235 113 R HA 0.027 4.382 4.340 0.026 0.000 0.213 113 R C 1.736 178.034 176.300 -0.003 0.000 1.059 113 R CA 0.863 57.010 56.100 0.079 0.000 0.997 113 R CB -0.712 29.661 30.300 0.122 0.000 0.884 113 R HN 0.526 nan 8.270 nan 0.000 0.462 114 G N 1.537 110.316 108.800 -0.035 0.000 3.455 114 G HA2 0.165 4.141 3.960 0.026 0.000 0.250 114 G HA3 0.165 4.141 3.960 0.026 0.000 0.250 114 G C 0.262 175.026 174.900 -0.227 0.000 1.071 114 G CA -0.447 44.402 45.100 -0.419 0.000 1.812 114 G HN 0.125 nan 8.290 nan 0.000 0.643 115 I N 1.341 121.862 120.570 -0.080 0.000 2.741 115 I HA 0.019 4.204 4.170 0.026 0.000 0.288 115 I C -1.733 174.522 176.117 0.229 0.000 1.192 115 I CA -1.286 60.068 61.300 0.090 0.000 1.426 115 I CB 0.861 38.901 38.000 0.066 0.000 1.367 115 I HN 0.098 nan 8.210 nan 0.000 0.563 116 P HA -0.111 nan 4.420 nan 0.000 0.264 116 P C -0.387 177.145 177.300 0.388 0.000 1.183 116 P CA 0.028 63.293 63.100 0.275 0.000 0.763 116 P CB 0.275 32.119 31.700 0.241 0.000 0.807 117 F N 3.367 123.332 119.950 0.024 0.000 2.518 117 F HA 0.157 4.700 4.527 0.026 0.000 0.359 117 F C -0.064 175.653 175.800 -0.140 0.000 1.118 117 F CA -0.332 57.415 58.000 -0.422 0.000 1.287 117 F CB 0.224 38.786 39.000 -0.730 0.000 1.132 117 F HN 0.333 nan 8.300 nan 0.000 0.587 118 W N 5.675 126.196 121.300 -1.299 0.000 1.606 118 W HA 0.352 5.028 4.660 0.026 0.000 0.455 118 W C 0.861 176.732 176.519 -1.081 0.000 0.711 118 W CA -0.689 56.164 57.345 -0.820 0.000 1.876 118 W CB 0.324 29.519 29.460 -0.442 0.000 1.776 118 W HN 0.670 nan 8.180 nan 0.000 0.229 119 G N 0.124 108.598 108.800 -0.543 0.000 3.936 119 G HA2 0.253 4.229 3.960 0.026 0.000 0.296 119 G HA3 0.253 4.229 3.960 0.026 0.000 0.296 119 G C 1.122 176.025 174.900 0.006 0.000 1.121 119 G CA -0.004 44.974 45.100 -0.203 0.000 0.899 119 G HN 0.477 nan 8.290 nan 0.000 0.542 120 G N -0.111 108.646 108.800 -0.072 0.000 3.042 120 G HA2 0.224 4.200 3.960 0.026 0.000 0.212 120 G HA3 0.224 4.200 3.960 0.026 0.000 0.212 120 G C 0.679 175.590 174.900 0.018 0.000 1.166 120 G CA 0.221 45.316 45.100 -0.008 0.000 0.767 120 G HN 0.434 nan 8.290 nan 0.000 0.546 121 S N 0.154 115.862 115.700 0.013 0.000 2.537 121 S HA 0.330 4.816 4.470 0.026 0.000 0.275 121 S C 1.894 176.529 174.600 0.058 0.000 1.272 121 S CA 0.262 58.480 58.200 0.030 0.000 1.050 121 S CB 1.089 64.308 63.200 0.031 0.000 0.961 121 S HN 0.322 nan 8.310 nan 0.000 0.496 122 T N 2.546 117.132 114.554 0.054 0.000 3.055 122 T HA 0.201 4.566 4.350 0.026 0.000 0.265 122 T C 0.631 175.361 174.700 0.050 0.000 1.111 122 T CA 0.529 62.664 62.100 0.058 0.000 1.118 122 T CB -0.433 68.463 68.868 0.047 0.000 0.909 122 T HN 0.551 nan 8.240 nan 0.000 0.501 123 I N 3.936 124.533 120.570 0.044 0.000 2.297 123 I HA 0.166 4.352 4.170 0.026 0.000 0.291 123 I C 1.028 177.174 176.117 0.049 0.000 1.033 123 I CA -0.733 60.591 61.300 0.041 0.000 1.253 123 I CB 1.298 39.318 38.000 0.034 0.000 1.396 123 I HN 0.193 nan 8.210 nan 0.000 0.476 124 D N 3.214 123.644 120.400 0.050 0.000 2.315 124 D HA -0.204 4.452 4.640 0.026 0.000 0.211 124 D C 1.320 177.654 176.300 0.057 0.000 0.977 124 D CA 1.471 55.506 54.000 0.058 0.000 0.894 124 D CB -0.256 40.575 40.800 0.051 0.000 0.910 124 D HN 0.629 nan 8.370 nan 0.000 0.490 125 T N -2.994 111.588 114.554 0.048 0.000 3.092 125 T HA 0.132 4.498 4.350 0.026 0.000 0.258 125 T C 0.381 175.110 174.700 0.049 0.000 1.031 125 T CA -0.623 61.503 62.100 0.044 0.000 0.925 125 T CB 0.399 69.287 68.868 0.033 0.000 1.036 125 T HN 0.204 nan 8.240 nan 0.000 0.544 126 E N 1.320 121.552 120.200 0.055 0.000 2.187 126 E HA 0.488 4.854 4.350 0.026 0.000 0.268 126 E C -0.924 175.721 176.600 0.075 0.000 0.896 126 E CA -0.854 55.584 56.400 0.063 0.000 0.766 126 E CB 1.227 30.959 29.700 0.054 0.000 1.142 126 E HN 0.320 nan 8.360 nan 0.000 0.408 127 L N 4.200 125.489 121.223 0.110 0.000 2.349 127 L HA 0.445 4.801 4.340 0.026 0.000 0.275 127 L C 0.107 177.142 176.870 0.274 0.000 1.115 127 L CA -0.126 54.813 54.840 0.165 0.000 0.820 127 L CB 0.869 43.042 42.059 0.190 0.000 1.135 127 L HN 0.528 nan 8.230 nan 0.000 0.445 128 K N 2.016 122.524 120.400 0.180 0.000 2.557 128 K HA 0.344 4.680 4.320 0.026 0.000 0.257 128 K C -1.361 174.888 176.600 -0.585 0.000 0.933 128 K CA -0.648 55.567 56.287 -0.121 0.000 0.820 128 K CB 2.739 35.179 32.500 -0.099 0.000 1.330 128 K HN 0.282 nan 8.250 nan 0.000 0.432 129 V N 4.664 123.776 119.914 -1.335 0.000 3.096 129 V HA 0.225 4.361 4.120 0.026 0.000 0.306 129 V C -0.006 175.754 176.094 -0.557 0.000 1.088 129 V CA 0.021 61.486 62.300 -1.393 0.000 1.129 129 V CB 0.630 31.672 31.823 -1.300 0.000 1.014 129 V HN 0.619 nan 8.190 nan 0.000 0.486 130 I N 4.638 125.007 120.570 -0.336 0.000 2.315 130 I HA 0.257 4.443 4.170 0.026 0.000 0.291 130 I C 0.816 176.877 176.117 -0.094 0.000 1.006 130 I CA -0.455 60.779 61.300 -0.109 0.000 1.265 130 I CB 1.306 39.334 38.000 0.047 0.000 1.387 130 I HN 0.651 nan 8.210 nan 0.000 0.475 131 D N 2.556 122.898 120.400 -0.095 0.000 2.158 131 D HA -0.179 4.476 4.640 0.026 0.000 0.197 131 D C 2.038 178.292 176.300 -0.078 0.000 0.995 131 D CA 1.845 55.783 54.000 -0.104 0.000 0.846 131 D CB -0.046 40.684 40.800 -0.116 0.000 0.941 131 D HN 0.644 nan 8.370 nan 0.000 0.456 132 T N -2.111 112.419 114.554 -0.041 0.000 3.160 132 T HA 0.000 4.366 4.350 0.026 0.000 0.257 132 T C 1.009 175.797 174.700 0.148 0.000 1.147 132 T CA 0.126 62.214 62.100 -0.020 0.000 1.064 132 T CB -0.052 68.813 68.868 -0.006 0.000 0.949 132 T HN -0.076 nan 8.240 nan 0.000 0.526 133 N N 0.587 119.355 118.700 0.113 0.000 2.295 133 N HA 0.254 5.010 4.740 0.026 0.000 0.221 133 N C -0.516 175.058 175.510 0.107 0.000 1.129 133 N CA -0.162 52.979 53.050 0.152 0.000 0.836 133 N CB -0.027 38.545 38.487 0.141 0.000 1.040 133 N HN 0.448 nan 8.380 nan 0.000 0.494 134 C N 0.319 119.656 119.300 0.062 0.000 2.971 134 C HA 0.708 5.184 4.460 0.026 0.000 0.310 134 C C 0.206 175.189 174.990 -0.011 0.000 1.285 134 C CA -1.161 57.866 59.018 0.015 0.000 1.593 134 C CB 1.484 29.206 27.740 -0.031 0.000 2.076 134 C HN 0.313 nan 8.230 nan 0.000 0.472 135 I N -0.173 120.350 120.570 -0.079 0.000 2.892 135 I HA 0.603 4.789 4.170 0.026 0.000 0.306 135 I C -0.985 175.047 176.117 -0.143 0.000 1.078 135 I CA -0.476 60.741 61.300 -0.139 0.000 1.032 135 I CB 1.543 39.376 38.000 -0.279 0.000 1.229 135 I HN 0.432 nan 8.210 nan 0.000 0.435 136 N N 3.164 121.790 118.700 -0.123 0.000 2.426 136 N HA 0.391 5.146 4.740 0.026 0.000 0.257 136 N C -0.966 174.566 175.510 0.036 0.000 1.002 136 N CA -0.298 52.731 53.050 -0.034 0.000 0.942 136 N CB 2.191 40.606 38.487 -0.119 0.000 1.112 136 N HN 0.410 nan 8.380 nan 0.000 0.499 137 V N 4.321 124.251 119.914 0.027 0.000 2.350 137 V HA 0.403 4.538 4.120 0.026 0.000 0.276 137 V C 0.724 176.829 176.094 0.018 0.000 1.028 137 V CA -0.700 61.577 62.300 -0.039 0.000 0.860 137 V CB 0.852 32.639 31.823 -0.060 0.000 0.990 137 V HN 0.462 nan 8.190 nan 0.000 0.453 138 I N 4.760 125.295 120.570 -0.058 0.000 2.472 138 I HA 0.303 4.489 4.170 0.026 0.000 0.290 138 I C 0.322 176.385 176.117 -0.090 0.000 1.016 138 I CA -0.378 60.813 61.300 -0.182 0.000 1.348 138 I CB 1.066 38.901 38.000 -0.276 0.000 1.417 138 I HN 0.534 nan 8.210 nan 0.000 0.521 139 Q N 6.245 125.987 119.800 -0.096 0.000 2.212 139 Q HA 0.298 4.654 4.340 0.026 0.000 0.238 139 Q C -1.778 174.192 176.000 -0.050 0.000 0.955 139 Q CA -1.893 53.877 55.803 -0.053 0.000 0.906 139 Q CB 0.501 29.214 28.738 -0.040 0.000 1.215 139 Q HN 0.302 nan 8.270 nan 0.000 0.478 140 P HA -0.186 nan 4.420 nan 0.000 0.216 140 P C 0.555 177.838 177.300 -0.028 0.000 1.150 140 P CA 1.601 64.689 63.100 -0.020 0.000 0.843 140 P CB 0.172 31.860 31.700 -0.020 0.000 0.787 141 D N -1.818 118.561 120.400 -0.035 0.000 2.347 141 D HA 0.017 4.672 4.640 0.026 0.000 0.215 141 D C 1.481 177.746 176.300 -0.057 0.000 0.976 141 D CA 1.123 55.100 54.000 -0.038 0.000 0.884 141 D CB -0.893 39.889 40.800 -0.029 0.000 0.915 141 D HN 0.267 nan 8.370 nan 0.000 0.526 142 G N -0.291 108.457 108.800 -0.087 0.000 2.195 142 G HA2 -0.247 3.729 3.960 0.026 0.000 0.224 142 G HA3 -0.247 3.729 3.960 0.026 0.000 0.224 142 G C 0.346 175.132 174.900 -0.190 0.000 0.990 142 G CA 0.211 45.224 45.100 -0.144 0.000 0.639 142 G HN 0.757 nan 8.290 nan 0.000 0.514 143 S N 0.031 115.661 115.700 -0.117 0.000 2.579 143 S HA 0.616 5.101 4.470 0.026 0.000 0.275 143 S C -0.066 174.462 174.600 -0.120 0.000 1.345 143 S CA -0.299 57.856 58.200 -0.074 0.000 1.031 143 S CB 1.187 64.377 63.200 -0.015 0.000 0.892 143 S HN 0.355 nan 8.310 nan 0.000 0.529 144 Y N 1.176 121.465 120.300 -0.020 0.000 2.376 144 Y HA 0.580 5.145 4.550 0.026 0.000 0.325 144 Y C 0.879 176.765 175.900 -0.023 0.000 1.199 144 Y CA -0.763 57.321 58.100 -0.028 0.000 1.206 144 Y CB 1.463 39.900 38.460 -0.038 0.000 1.229 144 Y HN 0.798 nan 8.280 nan 0.000 0.480 145 R N 0.041 120.637 120.500 0.160 0.000 2.673 145 R HA 0.644 5.000 4.340 0.026 0.000 0.281 145 R C -1.281 175.055 176.300 0.059 0.000 0.991 145 R CA -0.929 55.225 56.100 0.089 0.000 0.896 145 R CB 1.731 32.068 30.300 0.061 0.000 1.201 145 R HN 0.550 nan 8.270 nan 0.000 0.457 146 S N 0.900 116.614 115.700 0.023 0.000 2.528 146 S HA 0.069 4.554 4.470 0.026 0.000 0.277 146 S C -0.560 174.051 174.600 0.018 0.000 1.297 146 S CA -0.391 57.804 58.200 -0.008 0.000 1.052 146 S CB 0.521 63.702 63.200 -0.031 0.000 0.917 146 S HN 0.630 nan 8.310 nan 0.000 0.492 147 E N 3.744 123.946 120.200 0.004 0.000 2.218 147 E HA 0.240 4.606 4.350 0.026 0.000 0.263 147 E C -0.868 175.764 176.600 0.054 0.000 0.879 147 E CA -0.563 55.867 56.400 0.050 0.000 0.762 147 E CB 0.954 30.699 29.700 0.075 0.000 1.166 147 E HN 0.686 nan 8.360 nan 0.000 0.415 148 E N 3.673 123.937 120.200 0.106 0.000 2.392 148 E HA 0.243 4.609 4.350 0.026 0.000 0.264 148 E C -0.229 176.462 176.600 0.151 0.000 1.024 148 E CA 0.190 56.669 56.400 0.132 0.000 0.903 148 E CB 0.770 30.590 29.700 0.199 0.000 0.963 148 E HN 0.410 nan 8.360 nan 0.000 0.432 149 L N -0.059 121.250 121.223 0.144 0.000 2.568 149 L HA 0.520 4.875 4.340 0.026 0.000 0.257 149 L C -0.445 176.512 176.870 0.144 0.000 1.024 149 L CA -1.043 53.899 54.840 0.170 0.000 0.854 149 L CB 1.717 43.893 42.059 0.194 0.000 1.460 149 L HN 0.186 nan 8.230 nan 0.000 0.409 150 N N 0.442 119.229 118.700 0.143 0.000 2.454 150 N HA 0.343 5.098 4.740 0.026 0.000 0.177 150 N C -0.590 174.976 175.510 0.092 0.000 1.049 150 N CA 0.535 53.657 53.050 0.121 0.000 0.887 150 N CB 0.602 39.162 38.487 0.121 0.000 1.095 150 N HN 0.529 nan 8.380 nan 0.000 0.446 151 L N 0.442 121.718 121.223 0.087 0.000 2.493 151 L HA 0.530 4.885 4.340 0.026 0.000 0.265 151 L C -1.679 175.205 176.870 0.024 0.000 0.954 151 L CA -0.715 54.157 54.840 0.053 0.000 0.844 151 L CB 2.173 44.308 42.059 0.128 0.000 1.302 151 L HN -0.284 nan 8.230 nan 0.000 0.405 152 V N 5.758 125.598 119.914 -0.125 0.000 2.487 152 V HA 0.538 4.674 4.120 0.026 0.000 0.298 152 V C -0.384 175.764 176.094 0.090 0.000 1.028 152 V CA -0.600 61.656 62.300 -0.073 0.000 0.860 152 V CB 1.790 33.358 31.823 -0.425 0.000 0.991 152 V HN 0.479 nan 8.190 nan 0.000 0.427 153 I N 6.058 126.761 120.570 0.221 0.000 2.315 153 I HA 0.522 4.708 4.170 0.026 0.000 0.291 153 I C -0.093 176.248 176.117 0.374 0.000 1.006 153 I CA -0.127 61.359 61.300 0.309 0.000 1.265 153 I CB 1.178 39.397 38.000 0.365 0.000 1.387 153 I HN 0.543 nan 8.210 nan 0.000 0.475 154 I N 3.355 124.158 120.570 0.389 0.000 3.042 154 I HA 0.685 4.870 4.170 0.026 0.000 0.310 154 I C 0.535 176.862 176.117 0.351 0.000 1.117 154 I CA -0.626 60.885 61.300 0.352 0.000 1.003 154 I CB 2.374 40.588 38.000 0.357 0.000 1.228 154 I HN 0.624 nan 8.210 nan 0.000 0.443 155 G N 4.008 112.907 108.800 0.165 0.000 2.636 155 G HA2 0.357 4.333 3.960 0.026 0.000 0.246 155 G HA3 0.357 4.333 3.960 0.026 0.000 0.246 155 G C -2.675 172.359 174.900 0.223 0.000 1.216 155 G CA -0.801 44.388 45.100 0.147 0.000 0.854 155 G HN 0.422 nan 8.290 nan 0.000 0.572 156 P HA 0.120 nan 4.420 nan 0.000 0.272 156 P C 0.424 177.813 177.300 0.149 0.000 1.230 156 P CA -0.282 62.967 63.100 0.248 0.000 0.788 156 P CB 1.514 33.391 31.700 0.294 0.000 0.949 157 S N 0.665 116.432 115.700 0.110 0.000 2.207 157 S HA 0.288 4.774 4.470 0.026 0.000 0.226 157 S C 1.877 176.498 174.600 0.036 0.000 1.286 157 S CA 0.438 58.670 58.200 0.053 0.000 1.004 157 S CB -0.670 62.557 63.200 0.046 0.000 0.907 157 S HN 0.463 nan 8.310 nan 0.000 0.443 158 A N 0.812 123.657 122.820 0.042 0.000 1.859 158 A HA -0.064 4.272 4.320 0.026 0.000 0.217 158 A C 1.033 178.530 177.584 -0.146 0.000 1.198 158 A CA 1.866 53.955 52.037 0.087 0.000 0.629 158 A CB -1.043 18.099 19.000 0.237 0.000 0.830 158 A HN 0.745 nan 8.150 nan 0.000 0.446 159 D N -0.231 119.984 120.400 -0.308 0.000 2.344 159 D HA 0.268 4.924 4.640 0.026 0.000 0.253 159 D C 0.960 177.061 176.300 -0.331 0.000 1.255 159 D CA -0.114 53.489 54.000 -0.662 0.000 0.894 159 D CB 0.066 40.599 40.800 -0.443 0.000 1.067 159 D HN 0.345 nan 8.370 nan 0.000 0.492 160 I N 3.711 124.062 120.570 -0.365 0.000 2.335 160 I HA -0.248 3.938 4.170 0.026 0.000 0.251 160 I C 1.897 177.883 176.117 -0.219 0.000 1.129 160 I CA 0.910 62.067 61.300 -0.238 0.000 1.402 160 I CB -0.106 37.630 38.000 -0.439 0.000 1.069 160 I HN 0.575 nan 8.210 nan 0.000 0.424 161 I N -2.109 118.254 120.570 -0.344 0.000 3.875 161 I HA 0.079 4.264 4.170 0.026 0.000 0.329 161 I C 1.160 176.989 176.117 -0.479 0.000 1.295 161 I CA 0.030 61.009 61.300 -0.535 0.000 1.129 161 I CB -0.247 37.512 38.000 -0.402 0.000 1.008 161 I HN 0.109 nan 8.210 nan 0.000 0.413 162 Q N 2.484 122.160 119.800 -0.206 0.000 2.678 162 Q HA 0.226 4.581 4.340 0.026 0.000 0.222 162 Q C -1.089 175.031 176.000 0.200 0.000 1.281 162 Q CA -0.553 55.226 55.803 -0.040 0.000 0.994 162 Q CB 0.223 28.962 28.738 0.002 0.000 1.452 162 Q HN 0.258 nan 8.270 nan 0.000 0.570 163 F N 2.399 122.465 119.950 0.194 0.000 2.389 163 F HA 0.339 4.881 4.527 0.024 0.000 0.337 163 F C 0.676 176.605 175.800 0.216 0.000 1.112 163 F CA -0.879 57.269 58.000 0.247 0.000 1.192 163 F CB 0.737 39.950 39.000 0.355 0.000 1.185 163 F HN 0.472 nan 8.300 nan 0.000 0.552 164 E N -0.051 120.401 120.200 0.419 0.000 2.409 164 E HA 0.437 4.803 4.350 0.026 0.000 0.280 164 E C -2.118 174.626 176.600 0.241 0.000 1.079 164 E CA -1.070 55.498 56.400 0.280 0.000 0.840 164 E CB 1.506 31.317 29.700 0.185 0.000 1.309 164 E HN 0.554 nan 8.360 nan 0.000 0.447 165 C N 2.213 121.617 119.300 0.172 0.000 2.293 165 C HA 0.673 5.149 4.460 0.026 0.000 0.323 165 C C -0.732 174.323 174.990 0.108 0.000 1.240 165 C CA -0.129 58.983 59.018 0.157 0.000 1.497 165 C CB -0.911 26.929 27.740 0.167 0.000 2.171 165 C HN 0.711 nan 8.230 nan 0.000 0.465 166 K N 3.940 124.415 120.400 0.124 0.000 2.409 166 K HA 0.941 5.277 4.320 0.026 0.000 0.252 166 K C -0.898 175.742 176.600 0.067 0.000 1.036 166 K CA -0.391 55.935 56.287 0.064 0.000 0.871 166 K CB 1.921 34.426 32.500 0.009 0.000 1.374 166 K HN 0.656 nan 8.250 nan 0.000 0.459 167 S N -0.464 115.216 115.700 -0.034 0.000 2.587 167 S HA 0.518 5.003 4.470 0.026 0.000 0.269 167 S C -1.228 173.281 174.600 -0.151 0.000 1.154 167 S CA -1.055 57.124 58.200 -0.034 0.000 0.824 167 S CB 0.311 63.602 63.200 0.152 0.000 1.118 167 S HN 0.396 nan 8.310 nan 0.000 0.462 168 F N 1.782 121.800 119.950 0.114 0.000 2.427 168 F HA 0.602 5.146 4.527 0.027 0.000 0.352 168 F C 1.445 177.307 175.800 0.104 0.000 1.100 168 F CA 0.529 58.571 58.000 0.070 0.000 1.191 168 F CB 0.743 39.770 39.000 0.046 0.000 1.128 168 F HN 0.960 nan 8.300 nan 0.000 0.533 169 G N 1.697 110.658 108.800 0.268 0.000 2.562 169 G HA2 0.159 4.135 3.960 0.026 0.000 0.275 169 G HA3 0.159 4.135 3.960 0.026 0.000 0.275 169 G C -1.212 173.819 174.900 0.219 0.000 1.196 169 G CA -0.299 44.928 45.100 0.212 0.000 0.908 169 G HN 0.671 nan 8.290 nan 0.000 0.524 170 H N -0.311 118.826 119.070 0.110 0.000 2.573 170 H HA 0.235 4.806 4.556 0.026 0.000 0.351 170 H C 1.002 176.368 175.328 0.064 0.000 1.163 170 H CA -0.418 55.682 56.048 0.086 0.000 1.205 170 H CB 2.101 31.919 29.762 0.093 0.000 1.605 170 H HN 0.540 nan 8.280 nan 0.000 0.525 171 E N 2.020 122.030 120.200 -0.317 0.000 2.068 171 E HA -0.181 4.185 4.350 0.026 0.000 0.207 171 E C 1.558 178.222 176.600 0.107 0.000 1.032 171 E CA 2.155 58.489 56.400 -0.111 0.000 0.839 171 E CB 0.085 29.659 29.700 -0.210 0.000 0.758 171 E HN 0.341 nan 8.360 nan 0.000 0.457 172 V N -0.884 119.227 119.914 0.329 0.000 3.371 172 V HA 0.215 4.351 4.120 0.026 0.000 0.246 172 V C 0.135 176.330 176.094 0.169 0.000 1.303 172 V CA -0.076 62.353 62.300 0.216 0.000 1.156 172 V CB 0.276 32.198 31.823 0.165 0.000 0.929 172 V HN 0.031 nan 8.190 nan 0.000 0.459 173 L N 2.039 123.373 121.223 0.185 0.000 2.371 173 L HA 0.350 4.705 4.340 0.026 0.000 0.272 173 L C -0.177 176.713 176.870 0.033 0.000 1.124 173 L CA 0.122 54.930 54.840 -0.053 0.000 0.816 173 L CB 0.493 42.349 42.059 -0.338 0.000 1.129 173 L HN 0.274 nan 8.230 nan 0.000 0.448 174 N N 3.195 121.894 118.700 -0.001 0.000 2.767 174 N HA 0.218 4.973 4.740 0.026 0.000 0.238 174 N C 0.891 176.437 175.510 0.060 0.000 1.083 174 N CA -0.262 52.825 53.050 0.062 0.000 0.964 174 N CB 0.705 39.243 38.487 0.086 0.000 1.252 174 N HN 0.549 nan 8.380 nan 0.000 0.512 175 L N 0.240 121.522 121.223 0.097 0.000 2.191 175 L HA -0.140 4.215 4.340 0.026 0.000 0.212 175 L C 2.249 179.236 176.870 0.194 0.000 1.103 175 L CA 1.077 56.004 54.840 0.145 0.000 0.769 175 L CB -0.557 41.630 42.059 0.213 0.000 0.908 175 L HN 0.601 nan 8.230 nan 0.000 0.438 176 T N -3.789 110.874 114.554 0.182 0.000 3.129 176 T HA 0.052 4.418 4.350 0.026 0.000 0.251 176 T C 1.476 176.304 174.700 0.213 0.000 1.117 176 T CA 0.083 62.299 62.100 0.193 0.000 1.034 176 T CB 0.066 69.032 68.868 0.164 0.000 0.968 176 T HN 0.315 nan 8.240 nan 0.000 0.526 177 R N 0.777 121.428 120.500 0.251 0.000 2.549 177 R HA 0.222 4.578 4.340 0.026 0.000 0.399 177 R C 0.480 177.087 176.300 0.511 0.000 0.964 177 R CA 0.101 56.447 56.100 0.410 0.000 1.173 177 R CB 0.341 30.841 30.300 0.334 0.000 1.535 177 R HN 0.401 nan 8.270 nan 0.000 0.551 178 N N -0.585 118.298 118.700 0.305 0.000 2.197 178 N HA 0.079 4.835 4.740 0.026 0.000 0.228 178 N C 0.946 176.590 175.510 0.223 0.000 1.212 178 N CA 0.538 53.687 53.050 0.165 0.000 0.883 178 N CB 1.170 39.565 38.487 -0.154 0.000 1.107 178 N HN 0.167 nan 8.380 nan 0.000 0.519 179 G N 0.243 109.285 108.800 0.403 0.000 2.253 179 G HA2 -0.396 3.580 3.960 0.026 0.000 0.251 179 G HA3 -0.396 3.580 3.960 0.026 0.000 0.251 179 G C 0.562 175.696 174.900 0.390 0.000 0.998 179 G CA 0.563 45.935 45.100 0.453 0.000 0.621 179 G HN 0.287 nan 8.290 nan 0.000 0.524 180 Y N 0.985 121.355 120.300 0.118 0.000 2.153 180 Y HA 0.353 4.919 4.550 0.026 0.000 0.289 180 Y C 2.279 178.308 175.900 0.214 0.000 1.127 180 Y CA 1.613 59.803 58.100 0.150 0.000 1.131 180 Y CB -0.807 37.756 38.460 0.172 0.000 0.995 180 Y HN 1.459 nan 8.280 nan 0.000 0.505 181 G N -0.332 108.692 108.800 0.373 0.000 2.758 181 G HA2 0.116 4.092 3.960 0.026 0.000 0.686 181 G HA3 0.116 4.092 3.960 0.026 0.000 0.686 181 G C -0.507 174.551 174.900 0.265 0.000 1.389 181 G CA -0.277 44.982 45.100 0.264 0.000 0.845 181 G HN 0.857 nan 8.290 nan 0.000 0.572 182 S N -1.461 114.374 115.700 0.225 0.000 2.565 182 S HA 0.767 5.253 4.470 0.026 0.000 0.269 182 S C -0.285 174.447 174.600 0.219 0.000 1.153 182 S CA 0.109 58.450 58.200 0.236 0.000 0.835 182 S CB 1.633 64.984 63.200 0.252 0.000 1.122 182 S HN 1.647 nan 8.310 nan 0.000 0.462 183 T N 3.310 118.010 114.554 0.243 0.000 2.871 183 T HA 0.188 4.554 4.350 0.026 0.000 0.296 183 T C -0.357 174.488 174.700 0.241 0.000 0.998 183 T CA 0.172 62.403 62.100 0.217 0.000 1.162 183 T CB -0.015 68.999 68.868 0.245 0.000 0.947 183 T HN 0.470 nan 8.240 nan 0.000 0.536 184 Q N 2.369 122.251 119.800 0.136 0.000 2.271 184 Q HA 0.328 4.684 4.340 0.026 0.000 0.258 184 Q C -1.053 174.975 176.000 0.047 0.000 0.936 184 Q CA -0.347 55.550 55.803 0.156 0.000 0.909 184 Q CB 1.343 30.163 28.738 0.137 0.000 1.253 184 Q HN 0.637 nan 8.270 nan 0.000 0.440 185 Y N 1.869 122.221 120.300 0.086 0.000 2.334 185 Y HA 0.413 4.979 4.550 0.026 0.000 0.336 185 Y C 0.235 176.210 175.900 0.125 0.000 0.960 185 Y CA -0.458 57.704 58.100 0.103 0.000 1.164 185 Y CB 1.058 39.541 38.460 0.039 0.000 1.155 185 Y HN 0.424 nan 8.280 nan 0.000 0.478 186 I N 5.121 125.839 120.570 0.247 0.000 2.307 186 I HA 0.349 4.535 4.170 0.026 0.000 0.289 186 I C -0.083 176.210 176.117 0.293 0.000 1.021 186 I CA -0.691 60.753 61.300 0.240 0.000 1.224 186 I CB 0.758 38.860 38.000 0.170 0.000 1.376 186 I HN 0.455 nan 8.210 nan 0.000 0.470 187 R N 6.078 126.760 120.500 0.304 0.000 2.316 187 R HA 0.447 4.803 4.340 0.026 0.000 0.314 187 R C -1.025 175.471 176.300 0.327 0.000 1.069 187 R CA 0.082 56.379 56.100 0.328 0.000 0.959 187 R CB 0.563 31.051 30.300 0.314 0.000 0.987 187 R HN 0.431 nan 8.270 nan 0.000 0.446 188 F N 0.804 120.764 119.950 0.018 0.000 2.665 188 F HA 0.337 4.879 4.527 0.025 0.000 0.308 188 F C -1.321 174.363 175.800 -0.193 0.000 1.112 188 F CA -0.578 57.126 58.000 -0.494 0.000 0.972 188 F CB 2.130 40.926 39.000 -0.338 0.000 1.295 188 F HN 0.367 nan 8.300 nan 0.000 0.440 189 S N 5.021 119.863 115.700 -1.429 0.000 2.557 189 S HA 0.573 5.058 4.470 0.026 0.000 0.291 189 S C -2.471 171.468 174.600 -1.102 0.000 1.116 189 S CA -1.533 56.293 58.200 -0.623 0.000 0.992 189 S CB 2.071 65.387 63.200 0.194 0.000 1.028 189 S HN 0.495 nan 8.310 nan 0.000 0.484 190 P HA 0.198 nan 4.420 nan 0.000 0.249 190 P C -0.056 177.122 177.300 -0.203 0.000 1.229 190 P CA 0.348 63.261 63.100 -0.313 0.000 0.788 190 P CB 0.154 31.736 31.700 -0.197 0.000 1.072 191 D N -0.905 119.398 120.400 -0.163 0.000 2.349 191 D HA 0.152 4.807 4.640 0.026 0.000 0.214 191 D C 0.107 175.993 176.300 -0.690 0.000 1.063 191 D CA 0.481 54.276 54.000 -0.340 0.000 0.847 191 D CB 0.155 40.776 40.800 -0.298 0.000 0.933 191 D HN 0.205 nan 8.370 nan 0.000 0.513 192 F N -0.547 119.300 119.950 -0.171 0.000 2.599 192 F HA 0.440 4.982 4.527 0.025 0.000 0.311 192 F C 0.456 176.173 175.800 -0.140 0.000 1.076 192 F CA -0.738 57.151 58.000 -0.185 0.000 0.937 192 F CB 2.488 41.318 39.000 -0.283 0.000 1.282 192 F HN -0.444 nan 8.300 nan 0.000 0.460 193 T N 0.822 115.404 114.554 0.046 0.000 2.754 193 T HA 0.686 5.051 4.350 0.026 0.000 0.296 193 T C -1.700 172.919 174.700 -0.136 0.000 1.205 193 T CA -0.580 61.511 62.100 -0.016 0.000 1.009 193 T CB 0.810 69.851 68.868 0.288 0.000 1.368 193 T HN 0.259 nan 8.240 nan 0.000 0.509 194 F N 0.397 120.515 119.950 0.280 0.000 2.470 194 F HA 0.687 5.229 4.527 0.025 0.000 0.329 194 F C 1.098 177.100 175.800 0.336 0.000 1.072 194 F CA -0.650 57.490 58.000 0.233 0.000 0.989 194 F CB 1.596 40.686 39.000 0.151 0.000 1.193 194 F HN 0.644 nan 8.300 nan 0.000 0.481 195 G N 1.164 110.267 108.800 0.505 0.000 2.389 195 G HA2 0.635 4.611 3.960 0.026 0.000 0.328 195 G HA3 0.635 4.611 3.960 0.026 0.000 0.328 195 G C -1.656 173.468 174.900 0.373 0.000 1.133 195 G CA -0.495 44.852 45.100 0.411 0.000 0.891 195 G HN 0.574 nan 8.290 nan 0.000 0.485 196 F N -1.221 118.838 119.950 0.182 0.000 2.643 196 F HA 0.721 5.260 4.527 0.021 0.000 0.314 196 F C -0.532 175.368 175.800 0.167 0.000 1.096 196 F CA -1.501 56.585 58.000 0.143 0.000 0.953 196 F CB 1.391 40.452 39.000 0.103 0.000 1.345 196 F HN 0.405 nan 8.300 nan 0.000 0.468 197 E N 0.679 121.040 120.200 0.268 0.000 2.214 197 E HA 0.533 4.899 4.350 0.026 0.000 0.274 197 E C -1.399 175.376 176.600 0.291 0.000 0.977 197 E CA -0.875 55.640 56.400 0.192 0.000 0.827 197 E CB 2.168 31.954 29.700 0.144 0.000 1.130 197 E HN 0.568 nan 8.360 nan 0.000 0.394 198 E N 0.697 121.064 120.200 0.279 0.000 2.335 198 E HA 0.169 4.535 4.350 0.026 0.000 0.280 198 E C -1.743 174.989 176.600 0.219 0.000 0.918 198 E CA -0.386 56.140 56.400 0.209 0.000 0.765 198 E CB 2.043 31.778 29.700 0.060 0.000 1.218 198 E HN 0.260 nan 8.360 nan 0.000 0.425 199 S N 3.588 119.374 115.700 0.144 0.000 2.410 199 S HA 0.820 5.305 4.470 0.026 0.000 0.304 199 S C -0.087 174.584 174.600 0.118 0.000 1.095 199 S CA 0.579 58.860 58.200 0.134 0.000 1.089 199 S CB -1.109 62.150 63.200 0.097 0.000 0.968 199 S HN 1.512 nan 8.310 nan 0.000 0.480 210 A N -0.375 122.477 122.820 0.054 0.000 2.492 210 A HA 0.669 5.005 4.320 0.026 0.000 0.254 210 A C 1.041 178.660 177.584 0.059 0.000 1.091 210 A CA 0.709 52.794 52.037 0.081 0.000 0.768 210 A CB 0.156 19.201 19.000 0.076 0.000 1.028 210 A HN 1.907 nan 8.150 nan 0.000 0.498 211 G N 1.549 110.429 108.800 0.132 0.000 2.507 211 G HA2 0.503 4.479 3.960 0.026 0.000 0.271 211 G HA3 0.503 4.479 3.960 0.026 0.000 0.271 211 G C -0.355 174.447 174.900 -0.164 0.000 1.189 211 G CA -0.723 44.346 45.100 -0.052 0.000 0.859 211 G HN 0.721 nan 8.290 nan 0.000 0.542 212 K N 1.100 121.197 120.400 -0.506 0.000 2.367 212 K HA 0.410 4.746 4.320 0.026 0.000 0.263 212 K C -1.310 174.832 176.600 -0.764 0.000 1.000 212 K CA -0.173 55.868 56.287 -0.410 0.000 0.891 212 K CB 1.432 33.780 32.500 -0.252 0.000 1.117 212 K HN 0.338 nan 8.250 nan 0.000 0.443 213 F N 0.795 120.373 119.950 -0.620 0.000 2.594 213 F HA 0.654 5.211 4.527 0.050 0.000 0.335 213 F C 0.095 175.356 175.800 -0.899 0.000 1.058 213 F CA -1.032 56.474 58.000 -0.824 0.000 0.981 213 F CB 1.682 40.101 39.000 -0.968 0.000 1.289 213 F HN 0.405 nan 8.300 nan 0.000 0.490 214 A N 0.391 122.887 122.820 -0.539 0.000 2.371 214 A HA 0.651 4.986 4.320 0.026 0.000 0.311 214 A C -0.758 176.961 177.584 0.225 0.000 1.068 214 A CA -0.676 51.176 52.037 -0.308 0.000 0.744 214 A CB 0.673 19.137 19.000 -0.893 0.000 1.239 214 A HN 0.648 nan 8.150 nan 0.000 0.435 215 T N 1.946 116.801 114.554 0.503 0.000 2.916 215 T HA 0.096 4.461 4.350 0.026 0.000 0.303 215 T C 0.065 175.058 174.700 0.489 0.000 1.025 215 T CA 0.414 62.835 62.100 0.536 0.000 1.142 215 T CB 0.221 69.388 68.868 0.499 0.000 0.947 215 T HN 0.624 nan 8.240 nan 0.000 0.544 216 D N 4.260 124.928 120.400 0.446 0.000 2.371 216 D HA 0.059 4.715 4.640 0.026 0.000 0.256 216 D C -1.100 175.396 176.300 0.326 0.000 1.193 216 D CA -2.092 52.173 54.000 0.441 0.000 0.881 216 D CB 1.370 42.341 40.800 0.285 0.000 1.143 216 D HN 0.199 nan 8.370 nan 0.000 0.473 217 P HA -0.109 nan 4.420 nan 0.000 0.225 217 P C 0.941 178.341 177.300 0.167 0.000 1.148 217 P CA 0.571 63.844 63.100 0.288 0.000 0.779 217 P CB 0.214 32.036 31.700 0.203 0.000 0.780 218 A N 0.103 122.938 122.820 0.024 0.000 1.933 218 A HA -0.096 4.240 4.320 0.026 0.000 0.218 218 A C 2.392 179.942 177.584 -0.057 0.000 1.175 218 A CA 1.526 53.479 52.037 -0.140 0.000 0.628 218 A CB -1.525 17.220 19.000 -0.426 0.000 0.814 218 A HN 0.082 nan 8.150 nan 0.000 0.444 219 V N -0.300 119.655 119.914 0.067 0.000 2.358 219 V HA -0.204 3.932 4.120 0.026 0.000 0.246 219 V C 2.723 178.885 176.094 0.113 0.000 1.047 219 V CA 2.410 64.807 62.300 0.161 0.000 1.035 219 V CB -1.246 30.707 31.823 0.218 0.000 0.658 219 V HN 0.600 nan 8.190 nan 0.000 0.452 220 T N 0.618 115.288 114.554 0.194 0.000 2.746 220 T HA -0.175 4.191 4.350 0.026 0.000 0.267 220 T C 1.897 176.682 174.700 0.142 0.000 1.039 220 T CA 1.735 64.006 62.100 0.286 0.000 1.142 220 T CB -0.336 68.873 68.868 0.568 0.000 0.866 220 T HN 0.286 nan 8.240 nan 0.000 0.444 221 L N 1.567 122.708 121.223 -0.138 0.000 2.046 221 L HA 0.129 4.485 4.340 0.026 0.000 0.208 221 L C 2.621 179.235 176.870 -0.425 0.000 1.077 221 L CA 1.826 56.310 54.840 -0.593 0.000 0.747 221 L CB -1.169 40.328 42.059 -0.938 0.000 0.896 221 L HN 0.222 nan 8.230 nan 0.000 0.432 222 A N -1.328 121.243 122.820 -0.415 0.000 1.908 222 A HA -0.326 4.010 4.320 0.026 0.000 0.218 222 A C 2.263 179.632 177.584 -0.358 0.000 1.181 222 A CA 1.865 53.536 52.037 -0.609 0.000 0.627 222 A CB -1.142 17.196 19.000 -1.105 0.000 0.818 222 A HN 0.749 nan 8.150 nan 0.000 0.445 223 H N -0.229 118.702 119.070 -0.232 0.000 2.289 223 H HA -0.168 4.402 4.556 0.023 0.000 0.294 223 H C 1.973 177.214 175.328 -0.146 0.000 1.095 223 H CA 2.194 58.163 56.048 -0.132 0.000 1.256 223 H CB 0.100 29.881 29.762 0.031 0.000 1.359 223 H HN 0.404 nan 8.280 nan 0.000 0.487 224 E N 0.376 120.658 120.200 0.135 0.000 2.150 224 E HA -0.113 4.252 4.350 0.026 0.000 0.193 224 E C 2.588 179.186 176.600 -0.003 0.000 0.985 224 E CA 0.745 57.248 56.400 0.171 0.000 0.814 224 E CB -0.206 29.598 29.700 0.173 0.000 0.752 224 E HN 0.569 nan 8.360 nan 0.000 0.466 225 L N 0.364 121.495 121.223 -0.153 0.000 2.141 225 L HA -0.115 4.240 4.340 0.026 0.000 0.209 225 L C 2.437 179.191 176.870 -0.193 0.000 1.094 225 L CA 0.666 55.402 54.840 -0.173 0.000 0.763 225 L CB -0.345 41.542 42.059 -0.286 0.000 0.908 225 L HN 0.083 nan 8.230 nan 0.000 0.437 226 I N -1.149 119.249 120.570 -0.286 0.000 2.226 226 I HA -0.302 3.883 4.170 0.026 0.000 0.245 226 I C 2.631 178.381 176.117 -0.612 0.000 1.100 226 I CA 0.984 62.046 61.300 -0.397 0.000 1.374 226 I CB -0.503 37.260 38.000 -0.394 0.000 1.057 226 I HN 0.297 nan 8.210 nan 0.000 0.413 227 H N 0.770 119.620 119.070 -0.365 0.000 2.352 227 H HA -0.124 4.449 4.556 0.029 0.000 0.299 227 H C 2.373 177.638 175.328 -0.105 0.000 1.097 227 H CA 1.645 57.562 56.048 -0.218 0.000 1.311 227 H CB -0.440 29.305 29.762 -0.029 0.000 1.377 227 H HN 0.371 nan 8.280 nan 0.000 0.504 228 A N 0.757 123.619 122.820 0.070 0.000 1.908 228 A HA -0.140 4.196 4.320 0.026 0.000 0.218 228 A C 2.874 180.523 177.584 0.108 0.000 1.181 228 A CA 1.809 53.903 52.037 0.095 0.000 0.627 228 A CB -1.215 17.831 19.000 0.076 0.000 0.818 228 A HN 0.486 nan 8.150 nan 0.000 0.445 229 G N -0.960 107.867 108.800 0.044 0.000 2.446 229 G HA2 -0.265 3.711 3.960 0.026 0.000 0.217 229 G HA3 -0.265 3.711 3.960 0.026 0.000 0.217 229 G C 1.352 176.419 174.900 0.279 0.000 1.168 229 G CA 1.232 46.430 45.100 0.164 0.000 0.771 229 G HN 0.802 nan 8.290 nan 0.000 0.551 230 H N 0.119 119.279 119.070 0.149 0.000 2.319 230 H HA -0.019 4.552 4.556 0.025 0.000 0.299 230 H C 2.982 178.403 175.328 0.156 0.000 1.092 230 H CA 1.179 57.287 56.048 0.099 0.000 1.302 230 H CB 0.066 29.855 29.762 0.045 0.000 1.373 230 H HN 0.252 nan 8.280 nan 0.000 0.497 231 R N 0.353 121.023 120.500 0.283 0.000 2.119 231 R HA -0.017 4.339 4.340 0.026 0.000 0.222 231 R C 2.272 178.706 176.300 0.223 0.000 1.088 231 R CA 0.594 56.830 56.100 0.228 0.000 0.984 231 R CB -0.027 30.387 30.300 0.190 0.000 0.884 231 R HN 0.266 nan 8.270 nan 0.000 0.447 232 L N -0.683 120.669 121.223 0.215 0.000 2.141 232 L HA -0.138 4.217 4.340 0.026 0.000 0.209 232 L C 1.254 178.134 176.870 0.016 0.000 1.094 232 L CA 1.145 56.055 54.840 0.117 0.000 0.763 232 L CB -0.065 42.035 42.059 0.068 0.000 0.908 232 L HN 0.195 nan 8.230 nan 0.000 0.437 233 Y N -0.359 120.070 120.300 0.213 0.000 2.466 233 Y HA 0.227 4.794 4.550 0.027 0.000 0.272 233 Y C 1.665 177.787 175.900 0.370 0.000 1.169 233 Y CA 0.270 58.547 58.100 0.295 0.000 1.285 233 Y CB 0.040 38.686 38.460 0.310 0.000 1.078 233 Y HN 0.197 nan 8.280 nan 0.000 0.523 234 G N 1.946 110.963 108.800 0.361 0.000 2.273 234 G HA2 -0.305 3.671 3.960 0.026 0.000 0.280 234 G HA3 -0.305 3.671 3.960 0.026 0.000 0.280 234 G C 0.496 175.493 174.900 0.162 0.000 1.047 234 G CA 0.750 46.033 45.100 0.305 0.000 0.869 234 G HN 0.678 nan 8.290 nan 0.000 0.502 235 I N -3.191 117.356 120.570 -0.038 0.000 3.707 235 I HA 0.765 4.951 4.170 0.026 0.000 0.330 235 I C 0.949 176.793 176.117 -0.455 0.000 1.572 235 I CA -0.275 60.611 61.300 -0.691 0.000 1.104 235 I CB 0.460 38.149 38.000 -0.518 0.000 1.240 235 I HN 0.342 nan 8.210 nan 0.000 0.475 236 A N 2.058 124.821 122.820 -0.094 0.000 2.445 236 A HA 0.494 4.830 4.320 0.026 0.000 0.242 236 A C 0.366 177.958 177.584 0.014 0.000 1.075 236 A CA -0.177 51.859 52.037 -0.001 0.000 0.777 236 A CB 0.274 19.339 19.000 0.108 0.000 1.013 236 A HN 0.359 nan 8.150 nan 0.000 0.493 237 I N 2.271 122.800 120.570 -0.068 0.000 2.529 237 I HA 0.020 4.206 4.170 0.026 0.000 0.284 237 I C 0.903 176.994 176.117 -0.044 0.000 1.082 237 I CA -0.355 60.858 61.300 -0.144 0.000 1.406 237 I CB -0.024 37.845 38.000 -0.219 0.000 1.405 237 I HN 0.676 nan 8.210 nan 0.000 0.548 238 N N 8.846 127.519 118.700 -0.046 0.000 2.365 238 N HA -0.031 4.725 4.740 0.026 0.000 0.265 238 N C -1.536 173.953 175.510 -0.035 0.000 1.288 238 N CA -0.766 52.273 53.050 -0.018 0.000 0.869 238 N CB 1.018 39.489 38.487 -0.027 0.000 1.071 238 N HN 0.343 nan 8.380 nan 0.000 0.480 239 P HA -0.101 nan 4.420 nan 0.000 0.234 239 P C 0.600 177.877 177.300 -0.039 0.000 1.167 239 P CA 0.735 63.825 63.100 -0.016 0.000 0.763 239 P CB 0.120 31.823 31.700 0.005 0.000 0.835 240 N N -0.020 118.650 118.700 -0.050 0.000 2.494 240 N HA -0.094 4.661 4.740 0.026 0.000 0.182 240 N C 0.523 175.948 175.510 -0.142 0.000 1.076 240 N CA 0.540 53.549 53.050 -0.069 0.000 0.908 240 N CB -0.683 37.775 38.487 -0.048 0.000 0.967 240 N HN -0.065 nan 8.380 nan 0.000 0.449 241 R N 1.581 121.954 120.500 -0.212 0.000 2.248 241 R HA 0.272 4.628 4.340 0.026 0.000 0.337 241 R C 0.204 176.166 176.300 -0.564 0.000 1.085 241 R CA -0.415 55.388 56.100 -0.495 0.000 0.934 241 R CB 0.052 30.020 30.300 -0.553 0.000 1.034 241 R HN 0.209 nan 8.270 nan 0.000 0.465 258 V N 2.248 122.223 119.914 0.101 0.000 2.409 258 V HA 0.728 4.864 4.120 0.026 0.000 0.291 258 V C 0.776 176.940 176.094 0.118 0.000 1.020 258 V CA -0.387 61.990 62.300 0.128 0.000 0.848 258 V CB 1.332 33.244 31.823 0.149 0.000 0.990 258 V HN 1.144 nan 8.190 nan 0.000 0.430 259 S N 4.153 119.907 115.700 0.090 0.000 2.585 259 S HA 0.343 4.829 4.470 0.026 0.000 0.273 259 S C 0.902 175.638 174.600 0.228 0.000 1.339 259 S CA -0.297 57.962 58.200 0.099 0.000 1.028 259 S CB 0.492 63.726 63.200 0.057 0.000 0.906 259 S HN 0.393 nan 8.310 nan 0.000 0.528 260 F N 1.281 121.245 119.950 0.023 0.000 2.161 260 F HA -0.027 4.517 4.527 0.028 0.000 0.300 260 F C 2.498 178.292 175.800 -0.011 0.000 1.089 260 F CA 1.548 59.566 58.000 0.030 0.000 1.282 260 F CB -1.379 37.660 39.000 0.066 0.000 1.010 260 F HN 0.800 nan 8.300 nan 0.000 0.485 261 E N 0.457 120.762 120.200 0.175 0.000 2.110 261 E HA -0.190 4.176 4.350 0.026 0.000 0.193 261 E C 1.989 178.678 176.600 0.148 0.000 0.988 261 E CA 1.516 57.988 56.400 0.120 0.000 0.804 261 E CB -0.152 29.619 29.700 0.118 0.000 0.745 261 E HN 0.207 nan 8.360 nan 0.000 0.458 262 E N 0.225 120.467 120.200 0.070 0.000 2.047 262 E HA -0.113 4.253 4.350 0.026 0.000 0.191 262 E C 2.317 178.808 176.600 -0.180 0.000 0.987 262 E CA 0.864 57.192 56.400 -0.120 0.000 0.799 262 E CB -0.325 29.087 29.700 -0.480 0.000 0.752 262 E HN 0.379 nan 8.360 nan 0.000 0.449 263 L N 0.611 121.780 121.223 -0.090 0.000 2.042 263 L HA -0.180 4.176 4.340 0.026 0.000 0.210 263 L C 2.856 179.751 176.870 0.043 0.000 1.076 263 L CA 1.381 56.218 54.840 -0.005 0.000 0.749 263 L CB -0.468 41.613 42.059 0.037 0.000 0.893 263 L HN 0.093 nan 8.230 nan 0.000 0.432 264 R N -0.104 120.408 120.500 0.019 0.000 2.083 264 R HA -0.180 4.175 4.340 0.026 0.000 0.237 264 R C 2.160 178.475 176.300 0.025 0.000 1.137 264 R CA 2.248 58.347 56.100 -0.002 0.000 0.951 264 R CB -0.414 29.854 30.300 -0.054 0.000 0.851 264 R HN 0.231 nan 8.270 nan 0.000 0.434 265 T N 0.458 115.024 114.554 0.020 0.000 2.821 265 T HA -0.125 4.241 4.350 0.026 0.000 0.267 265 T C 1.308 175.970 174.700 -0.063 0.000 1.046 265 T CA 1.370 63.405 62.100 -0.109 0.000 1.139 265 T CB -0.323 68.255 68.868 -0.483 0.000 0.871 265 T HN 0.278 nan 8.240 nan 0.000 0.454 266 F N 1.596 121.514 119.950 -0.052 0.000 2.113 266 F HA 0.213 4.755 4.527 0.024 0.000 0.297 266 F C 1.676 177.487 175.800 0.017 0.000 1.103 266 F CA 1.352 59.392 58.000 0.066 0.000 1.248 266 F CB -0.554 38.525 39.000 0.131 0.000 0.999 266 F HN 0.394 nan 8.300 nan 0.000 0.475 267 G N -0.389 108.525 108.800 0.190 0.000 2.512 267 G HA2 0.157 4.132 3.960 0.026 0.000 0.240 267 G HA3 0.157 4.132 3.960 0.026 0.000 0.240 267 G C 0.729 175.691 174.900 0.103 0.000 1.246 267 G CA -0.006 45.124 45.100 0.051 0.000 0.919 267 G HN 1.508 nan 8.290 nan 0.000 0.577 268 G N -1.141 107.639 108.800 -0.032 0.000 2.594 268 G HA2 -0.276 3.700 3.960 0.026 0.000 0.297 268 G HA3 -0.276 3.700 3.960 0.026 0.000 0.297 268 G C 0.785 175.640 174.900 -0.074 0.000 1.273 268 G CA 1.467 46.510 45.100 -0.095 0.000 0.974 268 G HN 1.871 nan 8.290 nan 0.000 0.552 269 H N 0.145 119.170 119.070 -0.076 0.000 2.462 269 H HA 0.036 4.613 4.556 0.034 0.000 0.292 269 H C 2.283 177.211 175.328 -0.667 0.000 1.049 269 H CA 0.734 56.608 56.048 -0.290 0.000 1.334 269 H CB 0.083 29.747 29.762 -0.163 0.000 1.404 269 H HN 0.445 nan 8.280 nan 0.000 0.544 270 D N 0.889 121.179 120.400 -0.182 0.000 2.123 270 D HA -0.164 4.492 4.640 0.026 0.000 0.196 270 D C 2.286 178.468 176.300 -0.196 0.000 0.992 270 D CA 1.288 55.212 54.000 -0.126 0.000 0.833 270 D CB -0.324 40.515 40.800 0.064 0.000 0.954 270 D HN 0.413 nan 8.370 nan 0.000 0.455 271 A N 0.802 123.548 122.820 -0.122 0.000 1.933 271 A HA -0.180 4.156 4.320 0.026 0.000 0.218 271 A C 1.975 179.448 177.584 -0.185 0.000 1.175 271 A CA 1.190 53.163 52.037 -0.106 0.000 0.628 271 A CB -0.286 18.681 19.000 -0.056 0.000 0.814 271 A HN 0.009 nan 8.150 nan 0.000 0.444 272 K N -0.629 119.583 120.400 -0.314 0.000 2.218 272 K HA -0.146 4.190 4.320 0.026 0.000 0.205 272 K C 1.311 177.790 176.600 -0.201 0.000 1.046 272 K CA 1.078 57.193 56.287 -0.287 0.000 0.933 272 K CB -0.539 31.748 32.500 -0.354 0.000 0.728 272 K HN 0.589 nan 8.250 nan 0.000 0.454 273 F N 0.874 120.796 119.950 -0.047 0.000 2.407 273 F HA 0.054 4.598 4.527 0.028 0.000 0.299 273 F C 1.208 176.912 175.800 -0.161 0.000 1.097 273 F CA -0.234 57.721 58.000 -0.075 0.000 1.422 273 F CB -0.714 38.255 39.000 -0.051 0.000 1.067 273 F HN -0.157 nan 8.300 nan 0.000 0.539 274 I N 2.086 122.589 120.570 -0.111 0.000 2.505 274 I HA -0.028 4.158 4.170 0.026 0.000 0.287 274 I C 0.241 176.280 176.117 -0.130 0.000 1.104 274 I CA -0.429 60.688 61.300 -0.304 0.000 1.387 274 I CB -0.141 37.657 38.000 -0.337 0.000 1.404 274 I HN 0.080 nan 8.210 nan 0.000 0.528 275 D N 4.342 124.684 120.400 -0.097 0.000 2.424 275 D HA 0.025 4.681 4.640 0.026 0.000 0.244 275 D C 0.884 177.159 176.300 -0.043 0.000 1.134 275 D CA -0.323 53.655 54.000 -0.038 0.000 0.881 275 D CB 1.182 41.976 40.800 -0.011 0.000 1.191 275 D HN 0.440 nan 8.370 nan 0.000 0.445 276 S N 1.737 117.420 115.700 -0.029 0.000 2.440 276 S HA -0.119 4.367 4.470 0.026 0.000 0.238 276 S C 1.715 176.293 174.600 -0.038 0.000 1.010 276 S CA 0.626 58.811 58.200 -0.025 0.000 0.972 276 S CB -0.351 62.837 63.200 -0.020 0.000 0.774 276 S HN 0.535 nan 8.310 nan 0.000 0.501 277 L N 0.694 121.887 121.223 -0.049 0.000 2.072 277 L HA -0.069 4.287 4.340 0.026 0.000 0.205 277 L C 2.745 179.543 176.870 -0.120 0.000 1.079 277 L CA 0.968 55.768 54.840 -0.067 0.000 0.752 277 L CB -0.493 41.534 42.059 -0.054 0.000 0.906 277 L HN 0.226 nan 8.230 nan 0.000 0.436 278 Q N 0.615 120.326 119.800 -0.148 0.000 2.096 278 Q HA -0.266 4.089 4.340 0.026 0.000 0.204 278 Q C 1.991 177.713 176.000 -0.464 0.000 0.982 278 Q CA 1.851 57.463 55.803 -0.317 0.000 0.850 278 Q CB -0.097 28.520 28.738 -0.202 0.000 0.901 278 Q HN 0.304 nan 8.270 nan 0.000 0.422 279 E N 0.074 120.188 120.200 -0.144 0.000 2.058 279 E HA -0.172 4.194 4.350 0.026 0.000 0.194 279 E C 1.502 178.137 176.600 0.058 0.000 0.997 279 E CA 1.670 58.119 56.400 0.081 0.000 0.801 279 E CB -0.439 29.326 29.700 0.109 0.000 0.746 279 E HN 0.415 nan 8.360 nan 0.000 0.450 280 N N 0.640 119.326 118.700 -0.024 0.000 2.104 280 N HA -0.199 4.557 4.740 0.026 0.000 0.190 280 N C 1.675 177.157 175.510 -0.046 0.000 1.024 280 N CA 1.464 54.495 53.050 -0.032 0.000 0.853 280 N CB -0.365 38.093 38.487 -0.049 0.000 1.008 280 N HN 0.443 nan 8.380 nan 0.000 0.424 281 E N -0.537 119.590 120.200 -0.122 0.000 2.072 281 E HA -0.125 4.241 4.350 0.026 0.000 0.191 281 E C 1.318 177.899 176.600 -0.031 0.000 0.985 281 E CA 0.753 57.075 56.400 -0.130 0.000 0.801 281 E CB -0.067 29.491 29.700 -0.238 0.000 0.750 281 E HN 0.167 nan 8.360 nan 0.000 0.452 282 F N 1.130 121.119 119.950 0.064 0.000 2.095 282 F HA -0.107 4.435 4.527 0.025 0.000 0.298 282 F C 2.627 178.527 175.800 0.167 0.000 1.104 282 F CA 1.400 59.473 58.000 0.123 0.000 1.232 282 F CB -0.901 38.267 39.000 0.280 0.000 0.987 282 F HN 0.017 nan 8.300 nan 0.000 0.475 283 R N 0.203 120.851 120.500 0.247 0.000 2.091 283 R HA -0.189 4.167 4.340 0.026 0.000 0.238 283 R C 2.243 178.556 176.300 0.022 0.000 1.136 283 R CA 1.326 57.353 56.100 -0.121 0.000 0.959 283 R CB -0.653 29.491 30.300 -0.259 0.000 0.856 283 R HN 0.275 nan 8.270 nan 0.000 0.437 284 L N 0.083 121.323 121.223 0.027 0.000 2.046 284 L HA -0.197 4.159 4.340 0.026 0.000 0.208 284 L C 1.988 178.895 176.870 0.063 0.000 1.077 284 L CA 1.784 56.635 54.840 0.020 0.000 0.747 284 L CB -0.876 41.184 42.059 0.002 0.000 0.896 284 L HN 0.230 nan 8.230 nan 0.000 0.432 285 Y N -0.996 119.262 120.300 -0.070 0.000 2.128 285 Y HA -0.350 4.216 4.550 0.026 0.000 0.284 285 Y C 2.213 178.010 175.900 -0.172 0.000 1.154 285 Y CA 2.275 60.275 58.100 -0.167 0.000 1.149 285 Y CB -0.454 37.829 38.460 -0.295 0.000 0.976 285 Y HN 0.293 nan 8.280 nan 0.000 0.505 286 Y N -1.875 118.554 120.300 0.215 0.000 2.395 286 Y HA -0.161 4.405 4.550 0.026 0.000 0.293 286 Y C 2.268 178.069 175.900 -0.165 0.000 1.123 286 Y CA 0.984 59.162 58.100 0.130 0.000 1.227 286 Y CB -1.288 37.377 38.460 0.342 0.000 1.012 286 Y HN 0.318 nan 8.280 nan 0.000 0.552 287 Y N 1.433 121.482 120.300 -0.418 0.000 2.128 287 Y HA -0.295 4.271 4.550 0.026 0.000 0.284 287 Y C 2.034 177.654 175.900 -0.467 0.000 1.154 287 Y CA 1.872 59.339 58.100 -1.055 0.000 1.149 287 Y CB -0.590 37.273 38.460 -0.995 0.000 0.976 287 Y HN 0.034 nan 8.280 nan 0.000 0.505 288 N N 0.327 118.813 118.700 -0.355 0.000 2.166 288 N HA -0.154 4.602 4.740 0.026 0.000 0.186 288 N C 1.685 177.025 175.510 -0.284 0.000 1.019 288 N CA 1.304 54.142 53.050 -0.354 0.000 0.856 288 N CB -0.237 38.107 38.487 -0.238 0.000 0.993 288 N HN 0.345 nan 8.380 nan 0.000 0.426 289 K N 0.437 120.708 120.400 -0.214 0.000 2.097 289 K HA -0.053 4.282 4.320 0.026 0.000 0.206 289 K C 1.850 178.491 176.600 0.069 0.000 1.049 289 K CA 0.677 56.927 56.287 -0.062 0.000 0.933 289 K CB -0.500 32.049 32.500 0.081 0.000 0.717 289 K HN 0.163 nan 8.250 nan 0.000 0.442 290 F N 1.801 121.622 119.950 -0.216 0.000 2.186 290 F HA -0.088 4.455 4.527 0.026 0.000 0.299 290 F C 2.144 177.732 175.800 -0.352 0.000 1.090 290 F CA 0.964 58.795 58.000 -0.281 0.000 1.307 290 F CB -0.459 38.464 39.000 -0.128 0.000 1.019 290 F HN 0.005 nan 8.300 nan 0.000 0.489 291 K N -0.046 120.213 120.400 -0.236 0.000 2.097 291 K HA -0.172 4.164 4.320 0.026 0.000 0.206 291 K C 1.658 178.150 176.600 -0.180 0.000 1.049 291 K CA 1.572 57.702 56.287 -0.262 0.000 0.933 291 K CB -0.275 32.004 32.500 -0.368 0.000 0.717 291 K HN 0.124 nan 8.250 nan 0.000 0.442 292 D N 0.990 121.289 120.400 -0.169 0.000 2.117 292 D HA -0.130 4.526 4.640 0.026 0.000 0.197 292 D C 1.860 178.073 176.300 -0.145 0.000 0.987 292 D CA 1.027 54.953 54.000 -0.124 0.000 0.829 292 D CB -0.174 40.565 40.800 -0.101 0.000 0.961 292 D HN 0.175 nan 8.370 nan 0.000 0.460 293 I N 1.130 121.540 120.570 -0.268 0.000 2.226 293 I HA -0.258 3.927 4.170 0.026 0.000 0.245 293 I C 2.460 178.402 176.117 -0.291 0.000 1.100 293 I CA 0.992 61.997 61.300 -0.492 0.000 1.374 293 I CB -0.183 37.237 38.000 -0.967 0.000 1.057 293 I HN -0.074 nan 8.210 nan 0.000 0.413 294 A N 0.758 123.463 122.820 -0.192 0.000 1.908 294 A HA -0.233 4.103 4.320 0.026 0.000 0.218 294 A C 2.498 180.110 177.584 0.047 0.000 1.181 294 A CA 2.367 54.395 52.037 -0.015 0.000 0.627 294 A CB -0.826 18.170 19.000 -0.006 0.000 0.818 294 A HN 0.530 nan 8.150 nan 0.000 0.445 295 S N -1.204 114.490 115.700 -0.009 0.000 2.387 295 S HA -0.111 4.375 4.470 0.026 0.000 0.226 295 S C 1.840 176.456 174.600 0.025 0.000 1.026 295 S CA 1.579 59.782 58.200 0.005 0.000 0.972 295 S CB -1.059 62.131 63.200 -0.016 0.000 0.814 295 S HN 0.479 nan 8.310 nan 0.000 0.477 296 T N 3.318 117.890 114.554 0.030 0.000 2.684 296 T HA 0.042 4.408 4.350 0.026 0.000 0.267 296 T C 1.694 176.470 174.700 0.126 0.000 1.036 296 T CA 1.533 63.686 62.100 0.087 0.000 1.148 296 T CB -0.608 68.340 68.868 0.134 0.000 0.863 296 T HN 0.295 nan 8.240 nan 0.000 0.436 297 L N 1.022 122.340 121.223 0.158 0.000 2.083 297 L HA -0.111 4.245 4.340 0.026 0.000 0.209 297 L C 2.559 179.468 176.870 0.065 0.000 1.083 297 L CA 0.939 55.899 54.840 0.199 0.000 0.752 297 L CB -0.528 41.755 42.059 0.373 0.000 0.899 297 L HN 0.209 nan 8.230 nan 0.000 0.433 298 N N 0.297 119.012 118.700 0.025 0.000 2.171 298 N HA -0.132 4.624 4.740 0.026 0.000 0.184 298 N C 1.574 177.064 175.510 -0.033 0.000 1.021 298 N CA 1.137 54.152 53.050 -0.058 0.000 0.854 298 N CB -0.074 38.390 38.487 -0.038 0.000 0.994 298 N HN 0.322 nan 8.380 nan 0.000 0.426 299 K N 0.703 121.105 120.400 0.004 0.000 2.525 299 K HA 0.180 4.516 4.320 0.026 0.000 0.192 299 K C 0.325 176.936 176.600 0.020 0.000 1.029 299 K CA -0.144 56.149 56.287 0.010 0.000 1.029 299 K CB 0.213 32.726 32.500 0.021 0.000 0.814 299 K HN 0.084 nan 8.250 nan 0.000 0.503 300 A N 1.676 124.512 122.820 0.027 0.000 2.492 300 A HA 0.037 4.373 4.320 0.026 0.000 0.254 300 A C 0.728 178.324 177.584 0.020 0.000 1.091 300 A CA 0.117 52.177 52.037 0.038 0.000 0.768 300 A CB 0.365 19.399 19.000 0.057 0.000 1.028 300 A HN 0.044 nan 8.150 nan 0.000 0.498 301 K N 0.872 121.288 120.400 0.027 0.000 2.387 301 K HA 0.136 4.472 4.320 0.026 0.000 0.197 301 K C 0.545 177.161 176.600 0.027 0.000 1.127 301 K CA 1.211 57.510 56.287 0.020 0.000 0.950 301 K CB 0.258 32.769 32.500 0.018 0.000 1.017 301 K HN 0.844 nan 8.250 nan 0.000 0.519 302 S N -0.211 115.513 115.700 0.040 0.000 2.661 302 S HA 0.673 5.158 4.470 0.026 0.000 0.285 302 S C -0.811 173.834 174.600 0.074 0.000 1.138 302 S CA -0.879 57.351 58.200 0.049 0.000 0.855 302 S CB 2.071 65.298 63.200 0.044 0.000 1.136 302 S HN 0.106 nan 8.310 nan 0.000 0.484 303 I N 1.648 122.271 120.570 0.088 0.000 2.569 303 I HA 0.645 4.831 4.170 0.026 0.000 0.290 303 I C -1.326 174.880 176.117 0.149 0.000 1.088 303 I CA -1.078 60.309 61.300 0.146 0.000 1.047 303 I CB 1.860 39.941 38.000 0.136 0.000 1.237 303 I HN 0.840 nan 8.210 nan 0.000 0.421 304 V N 4.025 124.045 119.914 0.178 0.000 2.581 304 V HA 1.045 5.181 4.120 0.026 0.000 0.303 304 V C 0.069 176.275 176.094 0.186 0.000 1.041 304 V CA 0.583 62.961 62.300 0.130 0.000 0.907 304 V CB 1.013 32.871 31.823 0.059 0.000 0.994 304 V HN 1.007 nan 8.190 nan 0.000 0.442 305 G N 1.764 110.653 108.800 0.148 0.000 4.386 305 G HA2 0.388 4.364 3.960 0.026 0.000 0.183 305 G HA3 0.388 4.364 3.960 0.026 0.000 0.183 305 G C 0.156 175.134 174.900 0.130 0.000 1.226 305 G CA 0.694 45.895 45.100 0.169 0.000 0.926 305 G HN 1.669 nan 8.290 nan 0.000 0.306 306 T N 0.125 114.763 114.554 0.140 0.000 3.738 306 T HA 0.360 4.726 4.350 0.026 0.000 0.427 306 T C 0.527 175.286 174.700 0.099 0.000 1.072 306 T CA 1.103 63.312 62.100 0.181 0.000 1.040 306 T CB -0.232 68.847 68.868 0.351 0.000 1.331 306 T HN 1.080 nan 8.240 nan 0.000 0.428 307 T N 1.257 115.844 114.554 0.054 0.000 3.107 307 T HA 0.588 4.953 4.350 0.026 0.000 0.249 307 T C 0.935 175.620 174.700 -0.025 0.000 1.096 307 T CA 0.357 62.464 62.100 0.012 0.000 1.012 307 T CB 0.213 69.077 68.868 -0.006 0.000 0.977 307 T HN 0.896 nan 8.240 nan 0.000 0.527 308 A N 2.180 124.985 122.820 -0.025 0.000 2.327 308 A HA 0.652 4.988 4.320 0.026 0.000 0.283 308 A C 0.793 178.374 177.584 -0.006 0.000 1.127 308 A CA -0.614 51.373 52.037 -0.083 0.000 0.810 308 A CB 0.398 19.345 19.000 -0.088 0.000 1.066 308 A HN 0.589 nan 8.150 nan 0.000 0.492 309 S N 1.566 117.268 115.700 0.003 0.000 2.589 309 S HA 0.176 4.661 4.470 0.026 0.000 0.265 309 S C 1.070 175.705 174.600 0.058 0.000 1.342 309 S CA 0.015 58.238 58.200 0.038 0.000 1.005 309 S CB 0.342 63.566 63.200 0.040 0.000 0.909 309 S HN 1.092 nan 8.310 nan 0.000 0.555 310 L N 0.794 122.042 121.223 0.042 0.000 2.017 310 L HA -0.094 4.261 4.340 0.026 0.000 0.208 310 L C 2.765 179.657 176.870 0.036 0.000 1.073 310 L CA 1.979 56.837 54.840 0.031 0.000 0.745 310 L CB -1.263 40.814 42.059 0.030 0.000 0.894 310 L HN 0.936 nan 8.230 nan 0.000 0.432 311 Q N -1.150 118.678 119.800 0.046 0.000 2.096 311 Q HA -0.309 4.046 4.340 0.026 0.000 0.204 311 Q C 2.310 178.353 176.000 0.072 0.000 0.982 311 Q CA 2.397 58.232 55.803 0.053 0.000 0.850 311 Q CB -0.643 28.124 28.738 0.049 0.000 0.901 311 Q HN 0.699 nan 8.270 nan 0.000 0.422 312 Y N 0.019 120.297 120.300 -0.037 0.000 2.181 312 Y HA -0.200 4.366 4.550 0.026 0.000 0.288 312 Y C 2.200 178.023 175.900 -0.129 0.000 1.146 312 Y CA 1.806 59.864 58.100 -0.069 0.000 1.164 312 Y CB -0.163 38.246 38.460 -0.085 0.000 0.982 312 Y HN 0.067 nan 8.280 nan 0.000 0.515 313 M N 0.353 119.847 119.600 -0.176 0.000 2.156 313 M HA -0.170 4.326 4.480 0.026 0.000 0.264 313 M C 2.027 178.188 176.300 -0.231 0.000 1.067 313 M CA 1.612 56.678 55.300 -0.390 0.000 1.131 313 M CB -0.775 31.569 32.600 -0.427 0.000 1.368 313 M HN 0.257 nan 8.290 nan 0.000 0.416 314 K N -0.080 120.323 120.400 0.004 0.000 2.113 314 K HA -0.188 4.148 4.320 0.026 0.000 0.208 314 K C 1.849 178.594 176.600 0.241 0.000 1.047 314 K CA 1.324 57.763 56.287 0.253 0.000 0.928 314 K CB -0.260 32.392 32.500 0.254 0.000 0.716 314 K HN 0.391 nan 8.250 nan 0.000 0.446 315 N N 0.631 119.345 118.700 0.023 0.000 2.216 315 N HA -0.114 4.642 4.740 0.026 0.000 0.183 315 N C 1.697 177.046 175.510 -0.268 0.000 1.017 315 N CA 0.741 53.748 53.050 -0.071 0.000 0.861 315 N CB 0.207 38.632 38.487 -0.104 0.000 0.986 315 N HN -0.063 nan 8.380 nan 0.000 0.428 316 V N 0.950 120.560 119.914 -0.507 0.000 2.324 316 V HA -0.235 3.901 4.120 0.026 0.000 0.250 316 V C 1.748 177.515 176.094 -0.545 0.000 1.060 316 V CA 1.642 63.549 62.300 -0.654 0.000 1.042 316 V CB -0.679 30.548 31.823 -0.993 0.000 0.650 316 V HN 0.232 nan 8.190 nan 0.000 0.450 317 F N 0.026 119.917 119.950 -0.098 0.000 2.416 317 F HA 0.063 4.605 4.527 0.026 0.000 0.296 317 F C 2.243 178.034 175.800 -0.014 0.000 1.099 317 F CA 1.067 59.082 58.000 0.025 0.000 1.427 317 F CB -0.577 38.579 39.000 0.260 0.000 1.079 317 F HN 0.061 nan 8.300 nan 0.000 0.536 318 K N 0.789 121.142 120.400 -0.077 0.000 2.063 318 K HA -0.260 4.076 4.320 0.026 0.000 0.208 318 K C 2.057 178.574 176.600 -0.138 0.000 1.048 318 K CA 1.898 57.984 56.287 -0.336 0.000 0.928 318 K CB -0.120 32.004 32.500 -0.626 0.000 0.713 318 K HN 0.094 nan 8.250 nan 0.000 0.442 319 E N 1.109 121.235 120.200 -0.123 0.000 2.051 319 E HA -0.186 4.180 4.350 0.026 0.000 0.192 319 E C 1.904 178.478 176.600 -0.042 0.000 0.991 319 E CA 1.573 57.923 56.400 -0.083 0.000 0.799 319 E CB -0.025 29.603 29.700 -0.119 0.000 0.748 319 E HN 0.321 nan 8.360 nan 0.000 0.449 320 K N -0.927 119.420 120.400 -0.088 0.000 2.002 320 K HA -0.173 4.162 4.320 0.026 0.000 0.209 320 K C 1.187 177.743 176.600 -0.073 0.000 1.048 320 K CA 1.531 57.728 56.287 -0.149 0.000 0.930 320 K CB -0.245 32.017 32.500 -0.395 0.000 0.714 320 K HN 0.217 nan 8.250 nan 0.000 0.438 321 Y N 0.920 121.285 120.300 0.108 0.000 2.461 321 Y HA 0.282 4.848 4.550 0.026 0.000 0.277 321 Y C 0.014 176.006 175.900 0.153 0.000 1.182 321 Y CA -0.024 58.139 58.100 0.105 0.000 1.276 321 Y CB 0.081 38.451 38.460 -0.149 0.000 1.087 321 Y HN 0.022 nan 8.280 nan 0.000 0.519 322 L N -0.055 121.282 121.223 0.191 0.000 3.678 322 L HA -0.291 4.065 4.340 0.026 0.000 0.425 322 L C -0.608 176.332 176.870 0.118 0.000 1.240 322 L CA 0.122 55.043 54.840 0.135 0.000 0.876 322 L CB -2.144 40.011 42.059 0.161 0.000 1.766 322 L HN 0.207 nan 8.230 nan 0.000 0.917 323 L N -0.405 120.838 121.223 0.033 0.000 2.417 323 L HA 0.296 4.651 4.340 0.026 0.000 0.268 323 L C 1.125 177.968 176.870 -0.046 0.000 1.158 323 L CA 0.186 55.008 54.840 -0.029 0.000 0.819 323 L CB 1.275 43.198 42.059 -0.226 0.000 1.112 323 L HN 0.129 nan 8.230 nan 0.000 0.458 324 S N 1.138 116.857 115.700 0.032 0.000 2.585 324 S HA 0.252 4.738 4.470 0.026 0.000 0.277 324 S C -0.330 174.355 174.600 0.141 0.000 1.241 324 S CA -0.552 57.691 58.200 0.071 0.000 1.041 324 S CB 1.272 64.527 63.200 0.091 0.000 0.987 324 S HN 0.555 nan 8.310 nan 0.000 0.512 325 E N 2.010 122.315 120.200 0.175 0.000 2.191 325 E HA 0.282 4.648 4.350 0.026 0.000 0.263 325 E C -1.042 175.658 176.600 0.167 0.000 0.881 325 E CA -0.824 55.752 56.400 0.294 0.000 0.757 325 E CB 0.796 30.719 29.700 0.372 0.000 1.147 325 E HN 0.668 nan 8.360 nan 0.000 0.414 326 D N 2.368 122.849 120.400 0.135 0.000 2.414 326 D HA 0.044 4.700 4.640 0.026 0.000 0.259 326 D C 0.716 177.053 176.300 0.061 0.000 1.269 326 D CA -0.239 53.809 54.000 0.081 0.000 1.028 326 D CB 0.400 41.236 40.800 0.061 0.000 1.093 326 D HN 0.325 nan 8.370 nan 0.000 0.545 327 T N -0.671 113.909 114.554 0.043 0.000 2.833 327 T HA -0.092 4.273 4.350 0.026 0.000 0.269 327 T C 1.695 176.406 174.700 0.020 0.000 1.054 327 T CA 1.355 63.474 62.100 0.032 0.000 1.135 327 T CB -0.340 68.543 68.868 0.025 0.000 0.869 327 T HN 0.386 nan 8.240 nan 0.000 0.466 328 S N 0.159 115.866 115.700 0.013 0.000 2.603 328 S HA 0.274 4.760 4.470 0.026 0.000 0.229 328 S C 1.846 176.430 174.600 -0.026 0.000 0.972 328 S CA 0.549 58.746 58.200 -0.005 0.000 0.935 328 S CB -0.330 62.865 63.200 -0.008 0.000 0.769 328 S HN 0.773 nan 8.310 nan 0.000 0.536 329 G N 1.776 110.566 108.800 -0.016 0.000 2.143 329 G HA2 -0.301 3.674 3.960 0.026 0.000 0.249 329 G HA3 -0.301 3.674 3.960 0.026 0.000 0.249 329 G C 0.003 174.792 174.900 -0.186 0.000 0.981 329 G CA 0.419 45.483 45.100 -0.061 0.000 0.665 329 G HN 0.544 nan 8.290 nan 0.000 0.528 330 K N 0.061 120.404 120.400 -0.096 0.000 2.205 330 K HA 0.634 4.970 4.320 0.026 0.000 0.279 330 K C -0.215 176.426 176.600 0.070 0.000 1.027 330 K CA -0.816 55.404 56.287 -0.112 0.000 0.932 330 K CB 0.249 32.727 32.500 -0.037 0.000 1.032 330 K HN -0.096 nan 8.250 nan 0.000 0.466 331 F N 1.681 121.645 119.950 0.022 0.000 2.379 331 F HA 0.368 4.911 4.527 0.027 0.000 0.332 331 F C 0.596 176.406 175.800 0.016 0.000 1.096 331 F CA -0.759 57.257 58.000 0.027 0.000 1.105 331 F CB 1.575 40.594 39.000 0.032 0.000 1.189 331 F HN 0.652 nan 8.300 nan 0.000 0.515 332 S N 0.240 116.072 115.700 0.220 0.000 2.607 332 S HA 0.741 5.226 4.470 0.026 0.000 0.273 332 S C -1.475 173.178 174.600 0.088 0.000 1.148 332 S CA -0.976 57.291 58.200 0.112 0.000 0.833 332 S CB 1.452 64.705 63.200 0.090 0.000 1.130 332 S HN 0.253 nan 8.310 nan 0.000 0.470 333 V N 2.451 122.397 119.914 0.054 0.000 2.432 333 V HA 0.330 4.466 4.120 0.026 0.000 0.271 333 V C 0.217 176.414 176.094 0.172 0.000 1.046 333 V CA -0.367 61.995 62.300 0.104 0.000 0.945 333 V CB 0.939 32.753 31.823 -0.016 0.000 0.992 333 V HN 0.952 nan 8.190 nan 0.000 0.471 334 D N 4.277 124.800 120.400 0.205 0.000 2.277 334 D HA 0.166 4.822 4.640 0.026 0.000 0.249 334 D C 0.882 177.332 176.300 0.250 0.000 1.134 334 D CA -0.424 53.690 54.000 0.191 0.000 0.863 334 D CB 1.301 42.190 40.800 0.148 0.000 1.143 334 D HN 0.471 nan 8.370 nan 0.000 0.458 335 K N 2.976 123.492 120.400 0.194 0.000 2.097 335 K HA -0.076 4.260 4.320 0.026 0.000 0.206 335 K C 1.768 178.457 176.600 0.149 0.000 1.049 335 K CA 0.655 57.024 56.287 0.137 0.000 0.933 335 K CB 0.275 32.761 32.500 -0.022 0.000 0.717 335 K HN 0.489 nan 8.250 nan 0.000 0.442 336 L N 0.976 122.267 121.223 0.113 0.000 2.131 336 L HA -0.106 4.250 4.340 0.026 0.000 0.206 336 L C 2.103 179.035 176.870 0.103 0.000 1.087 336 L CA 1.371 56.261 54.840 0.084 0.000 0.767 336 L CB -0.575 41.517 42.059 0.055 0.000 0.917 336 L HN 0.124 nan 8.230 nan 0.000 0.441 337 K N -0.539 119.946 120.400 0.142 0.000 2.103 337 K HA -0.147 4.189 4.320 0.026 0.000 0.204 337 K C 2.007 178.724 176.600 0.195 0.000 1.052 337 K CA 0.969 57.343 56.287 0.146 0.000 0.945 337 K CB -0.541 32.053 32.500 0.156 0.000 0.722 337 K HN 0.151 nan 8.250 nan 0.000 0.443 338 F N 2.754 122.790 119.950 0.143 0.000 2.113 338 F HA -0.185 4.359 4.527 0.028 0.000 0.297 338 F C 1.571 177.427 175.800 0.094 0.000 1.103 338 F CA 1.544 59.640 58.000 0.161 0.000 1.248 338 F CB -0.080 39.044 39.000 0.208 0.000 0.999 338 F HN -0.010 nan 8.300 nan 0.000 0.475 339 D N 0.548 120.997 120.400 0.081 0.000 2.123 339 D HA -0.211 4.444 4.640 0.026 0.000 0.196 339 D C 2.181 178.432 176.300 -0.082 0.000 0.992 339 D CA 1.434 55.415 54.000 -0.033 0.000 0.833 339 D CB -0.384 40.438 40.800 0.037 0.000 0.954 339 D HN 0.326 nan 8.370 nan 0.000 0.455 340 K N 0.019 120.389 120.400 -0.049 0.000 2.009 340 K HA -0.166 4.170 4.320 0.026 0.000 0.210 340 K C 2.083 178.603 176.600 -0.134 0.000 1.049 340 K CA 0.884 57.129 56.287 -0.071 0.000 0.929 340 K CB -0.277 32.206 32.500 -0.028 0.000 0.714 340 K HN 0.020 nan 8.250 nan 0.000 0.440 341 L N 0.416 121.560 121.223 -0.131 0.000 1.994 341 L HA -0.180 4.175 4.340 0.026 0.000 0.208 341 L C 2.158 178.855 176.870 -0.289 0.000 1.071 341 L CA 1.793 56.524 54.840 -0.182 0.000 0.745 341 L CB -0.949 41.070 42.059 -0.067 0.000 0.892 341 L HN 0.302 nan 8.230 nan 0.000 0.431 342 Y N 0.568 120.558 120.300 -0.517 0.000 2.114 342 Y HA -0.350 4.216 4.550 0.027 0.000 0.282 342 Y C 2.780 178.469 175.900 -0.352 0.000 1.165 342 Y CA 2.629 60.406 58.100 -0.538 0.000 1.148 342 Y CB -0.186 37.759 38.460 -0.858 0.000 0.972 342 Y HN 0.313 nan 8.280 nan 0.000 0.504 343 K N -0.674 119.624 120.400 -0.171 0.000 2.057 343 K HA -0.247 4.089 4.320 0.026 0.000 0.207 343 K C 2.111 178.513 176.600 -0.330 0.000 1.049 343 K CA 1.670 57.845 56.287 -0.186 0.000 0.931 343 K CB -0.274 32.157 32.500 -0.114 0.000 0.714 343 K HN 0.268 nan 8.250 nan 0.000 0.440 344 M N 1.168 120.525 119.600 -0.405 0.000 2.073 344 M HA -0.138 4.357 4.480 0.026 0.000 0.258 344 M C 1.818 177.549 176.300 -0.948 0.000 1.070 344 M CA 1.652 56.544 55.300 -0.681 0.000 1.103 344 M CB -0.282 31.959 32.600 -0.598 0.000 1.321 344 M HN 0.206 nan 8.290 nan 0.000 0.405 345 L N -1.513 119.340 121.223 -0.616 0.000 2.141 345 L HA -0.159 4.197 4.340 0.026 0.000 0.209 345 L C 2.232 179.013 176.870 -0.149 0.000 1.094 345 L CA 1.679 56.324 54.840 -0.325 0.000 0.763 345 L CB -0.960 40.953 42.059 -0.244 0.000 0.908 345 L HN 0.513 nan 8.230 nan 0.000 0.437 346 T N -4.997 109.347 114.554 -0.351 0.000 3.034 346 T HA 0.065 4.431 4.350 0.026 0.000 0.248 346 T C 1.539 176.126 174.700 -0.189 0.000 1.040 346 T CA 0.164 62.075 62.100 -0.315 0.000 1.107 346 T CB 0.210 68.730 68.868 -0.580 0.000 0.932 346 T HN 0.261 nan 8.240 nan 0.000 0.474 347 E N 0.232 120.302 120.200 -0.218 0.000 2.330 347 E HA 0.239 4.604 4.350 0.026 0.000 0.200 347 E C 1.742 178.243 176.600 -0.165 0.000 0.922 347 E CA -0.002 56.304 56.400 -0.157 0.000 0.935 347 E CB 0.424 30.045 29.700 -0.132 0.000 0.917 347 E HN 0.321 nan 8.360 nan 0.000 0.491 348 I N 0.483 120.900 120.570 -0.256 0.000 2.429 348 I HA -0.065 4.121 4.170 0.026 0.000 0.247 348 I C 0.538 176.573 176.117 -0.137 0.000 1.099 348 I CA 0.760 61.916 61.300 -0.240 0.000 1.422 348 I CB -0.624 37.169 38.000 -0.345 0.000 1.112 348 I HN 0.008 nan 8.210 nan 0.000 0.430 349 Y N 3.820 124.016 120.300 -0.174 0.000 2.620 349 Y HA 0.331 4.895 4.550 0.023 0.000 0.352 349 Y C 1.019 176.864 175.900 -0.092 0.000 1.140 349 Y CA -1.157 56.853 58.100 -0.150 0.000 1.529 349 Y CB -0.954 37.446 38.460 -0.099 0.000 1.321 349 Y HN 0.123 nan 8.280 nan 0.000 0.501 350 T N -2.272 112.308 114.554 0.044 0.000 2.883 350 T HA 0.291 4.657 4.350 0.026 0.000 0.301 350 T C 0.848 175.580 174.700 0.054 0.000 1.158 350 T CA -0.954 61.146 62.100 0.001 0.000 1.007 350 T CB 2.201 71.029 68.868 -0.066 0.000 1.186 350 T HN 0.489 nan 8.240 nan 0.000 0.499 351 E N 0.535 120.714 120.200 -0.036 0.000 2.085 351 E HA -0.268 4.098 4.350 0.026 0.000 0.194 351 E C 1.361 177.860 176.600 -0.169 0.000 0.994 351 E CA 2.043 58.411 56.400 -0.053 0.000 0.801 351 E CB -0.190 29.419 29.700 -0.152 0.000 0.743 351 E HN 0.817 nan 8.360 nan 0.000 0.453 352 D N -0.089 120.094 120.400 -0.361 0.000 2.149 352 D HA -0.179 4.477 4.640 0.026 0.000 0.198 352 D C 1.715 177.923 176.300 -0.153 0.000 0.990 352 D CA 1.405 55.214 54.000 -0.318 0.000 0.839 352 D CB -0.115 40.505 40.800 -0.300 0.000 0.948 352 D HN 0.133 nan 8.370 nan 0.000 0.460 353 N N -0.798 117.823 118.700 -0.132 0.000 2.216 353 N HA -0.096 4.660 4.740 0.026 0.000 0.183 353 N C 1.566 177.003 175.510 -0.121 0.000 1.017 353 N CA 0.540 53.518 53.050 -0.120 0.000 0.861 353 N CB -0.411 37.971 38.487 -0.175 0.000 0.986 353 N HN 0.259 nan 8.380 nan 0.000 0.428 354 F N 1.001 120.878 119.950 -0.122 0.000 2.134 354 F HA -0.111 4.430 4.527 0.024 0.000 0.299 354 F C 2.397 178.123 175.800 -0.123 0.000 1.097 354 F CA 0.603 58.451 58.000 -0.253 0.000 1.264 354 F CB -0.778 38.079 39.000 -0.239 0.000 1.001 354 F HN -0.190 nan 8.300 nan 0.000 0.479 355 V N 0.305 120.311 119.914 0.153 0.000 2.282 355 V HA -0.370 3.766 4.120 0.026 0.000 0.249 355 V C 2.284 178.439 176.094 0.101 0.000 1.057 355 V CA 2.097 64.484 62.300 0.146 0.000 1.032 355 V CB -0.690 31.144 31.823 0.018 0.000 0.645 355 V HN 0.308 nan 8.190 nan 0.000 0.447 356 K N -0.995 119.412 120.400 0.011 0.000 2.103 356 K HA -0.172 4.163 4.320 0.026 0.000 0.207 356 K C 2.050 178.589 176.600 -0.102 0.000 1.048 356 K CA 1.781 58.032 56.287 -0.059 0.000 0.930 356 K CB -0.330 32.087 32.500 -0.137 0.000 0.716 356 K HN 0.392 nan 8.250 nan 0.000 0.444 357 F N -0.352 119.488 119.950 -0.184 0.000 2.163 357 F HA -0.078 4.475 4.527 0.044 0.000 0.297 357 F C 1.872 177.620 175.800 -0.086 0.000 1.094 357 F CA 1.008 58.874 58.000 -0.224 0.000 1.290 357 F CB -0.103 38.642 39.000 -0.425 0.000 1.017 357 F HN -0.092 nan 8.300 nan 0.000 0.483 358 F N 0.300 120.384 119.950 0.224 0.000 2.325 358 F HA 0.005 4.543 4.527 0.018 0.000 0.299 358 F C 1.085 176.962 175.800 0.129 0.000 1.090 358 F CA 0.405 58.504 58.000 0.165 0.000 1.392 358 F CB -0.946 38.157 39.000 0.171 0.000 1.053 358 F HN -0.171 nan 8.300 nan 0.000 0.521 359 K N 0.092 120.662 120.400 0.283 0.000 3.162 359 K HA -0.119 4.217 4.320 0.026 0.000 0.268 359 K C -0.570 176.260 176.600 0.384 0.000 1.062 359 K CA 0.455 56.891 56.287 0.248 0.000 0.769 359 K CB -2.094 30.503 32.500 0.162 0.000 1.274 359 K HN 0.209 nan 8.250 nan 0.000 0.478 360 V N -2.631 117.488 119.914 0.342 0.000 3.096 360 V HA 0.694 4.830 4.120 0.026 0.000 0.319 360 V C 0.178 176.245 176.094 -0.046 0.000 1.103 360 V CA -1.420 61.061 62.300 0.302 0.000 1.016 360 V CB 1.829 33.809 31.823 0.262 0.000 1.090 360 V HN 0.161 nan 8.190 nan 0.000 0.449 361 L N 2.626 123.630 121.223 -0.366 0.000 2.350 361 L HA 0.677 5.032 4.340 0.026 0.000 0.275 361 L C -0.290 176.512 176.870 -0.113 0.000 1.099 361 L CA 0.674 55.162 54.840 -0.587 0.000 0.808 361 L CB 0.854 42.366 42.059 -0.911 0.000 1.149 361 L HN 1.084 nan 8.230 nan 0.000 0.442 362 N N 0.697 119.247 118.700 -0.250 0.000 2.710 362 N HA 0.412 5.167 4.740 0.026 0.000 0.257 362 N C -1.495 173.615 175.510 -0.666 0.000 1.327 362 N CA -0.870 51.918 53.050 -0.437 0.000 0.861 362 N CB 1.468 39.849 38.487 -0.176 0.000 1.532 362 N HN 0.582 nan 8.380 nan 0.000 0.499 363 R N 1.241 121.225 120.500 -0.860 0.000 2.678 363 R HA 0.095 4.451 4.340 0.026 0.000 0.264 363 R C -0.039 176.225 176.300 -0.059 0.000 0.995 363 R CA 0.089 55.911 56.100 -0.463 0.000 1.098 363 R CB 0.334 30.448 30.300 -0.309 0.000 0.949 363 R HN 0.450 nan 8.270 nan 0.000 0.422 364 K N 1.012 121.405 120.400 -0.012 0.000 2.379 364 K HA 0.110 4.446 4.320 0.026 0.000 0.194 364 K C -0.089 176.599 176.600 0.146 0.000 1.031 364 K CA 0.543 56.889 56.287 0.098 0.000 1.037 364 K CB 0.649 33.176 32.500 0.044 0.000 0.824 364 K HN 0.695 nan 8.250 nan 0.000 0.516 365 T N -0.737 113.771 114.554 -0.077 0.000 2.894 365 T HA 0.145 4.511 4.350 0.026 0.000 0.309 365 T C -0.077 174.165 174.700 -0.765 0.000 1.208 365 T CA -0.658 61.157 62.100 -0.476 0.000 1.016 365 T CB 1.423 70.173 68.868 -0.196 0.000 1.192 365 T HN 0.010 nan 8.240 nan 0.000 0.491 366 Y N 1.845 121.342 120.300 -1.338 0.000 2.256 366 Y HA -0.023 4.541 4.550 0.023 0.000 0.288 366 Y C 1.867 177.520 175.900 -0.411 0.000 1.155 366 Y CA 1.515 59.171 58.100 -0.740 0.000 1.203 366 Y CB -0.444 37.716 38.460 -0.500 0.000 0.980 366 Y HN 0.586 nan 8.280 nan 0.000 0.530 367 L N 0.296 121.333 121.223 -0.310 0.000 2.450 367 L HA -0.189 4.167 4.340 0.026 0.000 0.224 367 L C 0.518 177.003 176.870 -0.641 0.000 1.149 367 L CA 0.227 54.838 54.840 -0.381 0.000 0.816 367 L CB -0.878 41.029 42.059 -0.254 0.000 0.932 367 L HN 0.150 nan 8.230 nan 0.000 0.449 368 N N 0.578 118.979 118.700 -0.498 0.000 2.407 368 N HA 0.040 4.796 4.740 0.026 0.000 0.250 368 N C -0.540 174.677 175.510 -0.488 0.000 1.236 368 N CA 0.379 53.179 53.050 -0.416 0.000 0.879 368 N CB 0.350 38.719 38.487 -0.196 0.000 1.088 368 N HN -0.117 nan 8.380 nan 0.000 0.450 369 F N 0.782 120.698 119.950 -0.057 0.000 2.420 369 F HA 0.174 4.718 4.527 0.027 0.000 0.352 369 F C 1.070 176.866 175.800 -0.006 0.000 1.108 369 F CA -0.593 57.379 58.000 -0.047 0.000 1.162 369 F CB 0.564 39.552 39.000 -0.019 0.000 1.118 369 F HN 0.182 nan 8.300 nan 0.000 0.510 370 D N 3.854 124.325 120.400 0.117 0.000 2.390 370 D HA 0.062 4.718 4.640 0.026 0.000 0.249 370 D C 0.873 177.267 176.300 0.158 0.000 1.144 370 D CA -0.014 54.070 54.000 0.141 0.000 0.880 370 D CB 1.397 42.250 40.800 0.089 0.000 1.182 370 D HN 0.460 nan 8.370 nan 0.000 0.451 371 K N 1.012 121.508 120.400 0.161 0.000 2.029 371 K HA 0.128 4.464 4.320 0.026 0.000 0.205 371 K C 0.693 177.308 176.600 0.024 0.000 1.042 371 K CA 0.548 56.891 56.287 0.093 0.000 0.949 371 K CB 0.148 32.703 32.500 0.092 0.000 0.740 371 K HN 0.467 nan 8.250 nan 0.000 0.442 372 A N 0.486 123.305 122.820 -0.003 0.000 2.486 372 A HA 0.632 4.968 4.320 0.026 0.000 0.289 372 A C -1.072 176.348 177.584 -0.273 0.000 1.176 372 A CA -0.654 51.245 52.037 -0.230 0.000 0.757 372 A CB 1.698 20.394 19.000 -0.507 0.000 1.337 372 A HN -0.093 nan 8.150 nan 0.000 0.423 373 V N -0.009 119.593 119.914 -0.519 0.000 2.604 373 V HA 0.680 4.816 4.120 0.026 0.000 0.305 373 V C -1.271 174.397 176.094 -0.710 0.000 1.043 373 V CA -0.296 61.705 62.300 -0.498 0.000 0.888 373 V CB 1.131 32.657 31.823 -0.494 0.000 0.995 373 V HN 0.669 nan 8.190 nan 0.000 0.429 374 F N 1.860 121.736 119.950 -0.123 0.000 2.563 374 F HA 0.659 5.202 4.527 0.027 0.000 0.316 374 F C 0.070 175.828 175.800 -0.070 0.000 1.076 374 F CA -0.997 56.971 58.000 -0.053 0.000 0.921 374 F CB 2.042 41.079 39.000 0.062 0.000 1.209 374 F HN 0.306 nan 8.300 nan 0.000 0.462 375 K N 3.640 124.071 120.400 0.052 0.000 2.249 375 K HA 0.679 5.015 4.320 0.026 0.000 0.280 375 K C -0.912 175.608 176.600 -0.133 0.000 1.033 375 K CA -0.202 55.956 56.287 -0.215 0.000 0.946 375 K CB 0.464 32.827 32.500 -0.229 0.000 1.005 375 K HN 0.638 nan 8.250 nan 0.000 0.469 376 I N -0.364 120.066 120.570 -0.233 0.000 3.074 376 I HA 0.615 4.800 4.170 0.026 0.000 0.310 376 I C -1.246 174.758 176.117 -0.188 0.000 1.153 376 I CA -1.076 60.123 61.300 -0.170 0.000 0.993 376 I CB 2.472 40.451 38.000 -0.036 0.000 1.237 376 I HN 0.468 nan 8.210 nan 0.000 0.443 377 N N 2.789 121.404 118.700 -0.142 0.000 2.607 377 N HA 0.390 5.146 4.740 0.026 0.000 0.271 377 N C -0.165 175.271 175.510 -0.123 0.000 1.142 377 N CA -0.768 52.205 53.050 -0.129 0.000 0.810 377 N CB 1.185 39.611 38.487 -0.101 0.000 1.306 377 N HN 0.843 nan 8.380 nan 0.000 0.536 378 I N 0.225 120.668 120.570 -0.211 0.000 3.564 378 I HA 0.134 4.320 4.170 0.026 0.000 0.294 378 I C 0.473 176.486 176.117 -0.174 0.000 1.289 378 I CA 0.038 61.138 61.300 -0.333 0.000 1.325 378 I CB 0.203 37.698 38.000 -0.842 0.000 1.039 378 I HN 0.075 nan 8.210 nan 0.000 0.474 379 V N 1.430 121.278 119.914 -0.110 0.000 2.323 379 V HA 0.046 4.182 4.120 0.026 0.000 0.244 379 V C -1.317 174.759 176.094 -0.030 0.000 1.041 379 V CA 0.881 63.145 62.300 -0.060 0.000 1.025 379 V CB -1.653 30.143 31.823 -0.046 0.000 0.656 379 V HN 0.380 nan 8.190 nan 0.000 0.451 380 P HA 0.021 nan 4.420 nan 0.000 0.268 380 P C 0.446 177.745 177.300 -0.001 0.000 1.204 380 P CA 0.287 63.379 63.100 -0.013 0.000 0.768 380 P CB 0.244 31.935 31.700 -0.014 0.000 0.842 381 K N 2.243 122.639 120.400 -0.007 0.000 2.432 381 K HA -0.046 4.289 4.320 0.026 0.000 0.196 381 K C 1.089 177.686 176.600 -0.006 0.000 1.038 381 K CA 1.054 57.334 56.287 -0.011 0.000 0.986 381 K CB -0.621 31.860 32.500 -0.031 0.000 0.782 381 K HN 0.273 nan 8.250 nan 0.000 0.485 382 V N -1.376 118.538 119.914 -0.001 0.000 2.970 382 V HA -0.063 4.073 4.120 0.026 0.000 0.260 382 V C 1.110 177.218 176.094 0.024 0.000 1.100 382 V CA 1.151 63.455 62.300 0.006 0.000 1.122 382 V CB -0.595 31.229 31.823 0.001 0.000 0.721 382 V HN 0.236 nan 8.190 nan 0.000 0.483 383 N N -1.099 117.623 118.700 0.036 0.000 2.432 383 N HA 0.187 4.943 4.740 0.026 0.000 0.174 383 N C -0.246 175.353 175.510 0.149 0.000 1.037 383 N CA 0.681 53.781 53.050 0.083 0.000 0.892 383 N CB 0.441 38.959 38.487 0.053 0.000 1.049 383 N HN 0.729 nan 8.380 nan 0.000 0.442 384 Y N -0.210 120.021 120.300 -0.115 0.000 2.424 384 Y HA 0.305 4.872 4.550 0.028 0.000 0.323 384 Y C -1.183 174.610 175.900 -0.179 0.000 1.174 384 Y CA -1.057 56.895 58.100 -0.247 0.000 1.060 384 Y CB 0.876 39.056 38.460 -0.466 0.000 1.314 384 Y HN -0.057 nan 8.280 nan 0.000 0.439 385 T N 2.511 116.840 114.554 -0.375 0.000 2.924 385 T HA 0.469 4.834 4.350 0.026 0.000 0.291 385 T C 0.911 175.430 174.700 -0.301 0.000 1.045 385 T CA -0.709 61.247 62.100 -0.240 0.000 1.015 385 T CB 1.580 70.341 68.868 -0.178 0.000 1.103 385 T HN 0.654 nan 8.240 nan 0.000 0.496 386 I N 0.035 120.500 120.570 -0.175 0.000 2.226 386 I HA -0.150 4.035 4.170 0.026 0.000 0.245 386 I C 1.841 177.985 176.117 0.045 0.000 1.100 386 I CA 1.498 62.747 61.300 -0.085 0.000 1.374 386 I CB -0.275 37.653 38.000 -0.120 0.000 1.057 386 I HN 0.642 nan 8.210 nan 0.000 0.413 387 Y N -0.017 120.249 120.300 -0.056 0.000 2.286 387 Y HA -0.114 4.452 4.550 0.027 0.000 0.293 387 Y C 1.970 177.833 175.900 -0.060 0.000 1.124 387 Y CA 0.636 58.723 58.100 -0.023 0.000 1.178 387 Y CB -0.533 37.924 38.460 -0.005 0.000 1.010 387 Y HN 0.212 nan 8.280 nan 0.000 0.536 388 D N -1.720 118.679 120.400 -0.002 0.000 2.469 388 D HA 0.231 4.887 4.640 0.026 0.000 0.213 388 D C 1.681 177.837 176.300 -0.240 0.000 1.135 388 D CA 0.842 54.806 54.000 -0.060 0.000 0.834 388 D CB 0.707 41.495 40.800 -0.021 0.000 1.009 388 D HN 0.281 nan 8.370 nan 0.000 0.507 389 G N 1.620 110.052 108.800 -0.614 0.000 2.622 389 G HA2 -0.399 3.577 3.960 0.026 0.000 0.307 389 G HA3 -0.399 3.577 3.960 0.026 0.000 0.307 389 G C 0.810 175.159 174.900 -0.918 0.000 1.226 389 G CA 0.443 44.741 45.100 -1.338 0.000 0.997 389 G HN 0.237 nan 8.290 nan 0.000 0.551 390 F N 1.851 121.673 119.950 -0.212 0.000 2.512 390 F HA 0.213 4.753 4.527 0.021 0.000 0.296 390 F C 1.867 177.690 175.800 0.038 0.000 1.110 390 F CA 0.904 58.933 58.000 0.048 0.000 1.446 390 F CB -0.020 39.131 39.000 0.251 0.000 1.092 390 F HN 0.114 nan 8.300 nan 0.000 0.554 391 N N 2.190 121.007 118.700 0.194 0.000 3.178 391 N HA 0.121 4.876 4.740 0.026 0.000 0.300 391 N C -0.456 175.093 175.510 0.065 0.000 1.242 391 N CA 0.135 53.275 53.050 0.149 0.000 1.192 391 N CB -0.218 38.364 38.487 0.159 0.000 1.463 391 N HN 0.178 nan 8.380 nan 0.000 0.539 392 L N 1.613 122.871 121.223 0.058 0.000 2.513 392 L HA 0.061 4.417 4.340 0.026 0.000 0.272 392 L C 1.477 178.360 176.870 0.022 0.000 1.187 392 L CA -0.279 54.576 54.840 0.025 0.000 0.895 392 L CB 0.154 42.229 42.059 0.026 0.000 1.147 392 L HN 0.269 nan 8.230 nan 0.000 0.483 393 R N 3.797 124.308 120.500 0.019 0.000 2.784 393 R HA 0.042 4.398 4.340 0.026 0.000 0.266 393 R C 0.184 176.492 176.300 0.013 0.000 1.044 393 R CA -0.438 55.672 56.100 0.016 0.000 1.151 393 R CB 0.128 30.443 30.300 0.025 0.000 1.037 393 R HN 0.729 nan 8.270 nan 0.000 0.478 394 N N -0.840 117.864 118.700 0.007 0.000 2.741 394 N HA -0.192 4.564 4.740 0.026 0.000 0.251 394 N C -0.670 174.844 175.510 0.007 0.000 1.112 394 N CA 1.884 54.938 53.050 0.006 0.000 0.750 394 N CB -1.336 37.156 38.487 0.008 0.000 1.119 394 N HN 0.949 nan 8.380 nan 0.000 0.561 395 T N -3.673 110.886 114.554 0.008 0.000 2.804 395 T HA 0.403 4.768 4.350 0.026 0.000 0.290 395 T C 1.227 175.934 174.700 0.011 0.000 1.099 395 T CA -0.231 61.876 62.100 0.011 0.000 1.011 395 T CB 1.214 70.092 68.868 0.018 0.000 1.291 395 T HN -0.002 nan 8.240 nan 0.000 0.523 396 N N 0.618 119.326 118.700 0.014 0.000 2.381 396 N HA -0.057 4.699 4.740 0.026 0.000 0.182 396 N C 1.599 177.124 175.510 0.025 0.000 1.025 396 N CA 0.861 53.920 53.050 0.015 0.000 0.888 396 N CB -0.665 37.830 38.487 0.014 0.000 0.965 396 N HN 0.688 nan 8.380 nan 0.000 0.438 397 L N -0.116 121.129 121.223 0.037 0.000 2.478 397 L HA 0.141 4.497 4.340 0.026 0.000 0.223 397 L C 2.565 179.466 176.870 0.052 0.000 1.140 397 L CA 0.579 55.456 54.840 0.062 0.000 0.842 397 L CB -0.426 41.685 42.059 0.087 0.000 0.953 397 L HN 0.177 nan 8.230 nan 0.000 0.452 398 A N 0.663 123.495 122.820 0.020 0.000 1.898 398 A HA 0.091 4.427 4.320 0.026 0.000 0.216 398 A C 1.472 179.021 177.584 -0.059 0.000 1.181 398 A CA 1.125 53.157 52.037 -0.008 0.000 0.620 398 A CB -0.351 18.642 19.000 -0.013 0.000 0.819 398 A HN 0.324 nan 8.150 nan 0.000 0.442 399 A N -1.117 121.672 122.820 -0.051 0.000 2.316 399 A HA 0.497 4.833 4.320 0.026 0.000 0.284 399 A C 0.526 178.051 177.584 -0.099 0.000 1.115 399 A CA 0.072 52.054 52.037 -0.091 0.000 0.812 399 A CB -0.404 18.568 19.000 -0.047 0.000 1.064 399 A HN 0.671 nan 8.150 nan 0.000 0.489 400 N N -0.221 118.358 118.700 -0.203 0.000 2.725 400 N HA -0.233 4.523 4.740 0.026 0.000 0.249 400 N C -0.634 174.926 175.510 0.083 0.000 1.103 400 N CA 0.765 53.753 53.050 -0.103 0.000 0.707 400 N CB -1.650 36.873 38.487 0.060 0.000 1.043 400 N HN 0.809 nan 8.380 nan 0.000 0.553 401 F N -2.849 117.172 119.950 0.117 0.000 3.093 401 F HA -0.293 4.213 4.527 -0.034 0.000 0.287 401 F C 1.288 177.234 175.800 0.242 0.000 0.882 401 F CA 0.518 58.616 58.000 0.163 0.000 1.063 401 F CB -2.021 37.037 39.000 0.097 0.000 1.097 401 F HN 0.297 nan 8.300 nan 0.000 0.604 402 N N 0.675 119.526 118.700 0.252 0.000 2.223 402 N HA -0.097 4.659 4.740 0.026 0.000 0.185 402 N C 2.199 177.807 175.510 0.164 0.000 1.016 402 N CA 1.362 54.519 53.050 0.178 0.000 0.863 402 N CB -0.537 38.006 38.487 0.093 0.000 0.983 402 N HN 0.604 nan 8.380 nan 0.000 0.429 403 G N 0.352 109.277 108.800 0.209 0.000 2.432 403 G HA2 -0.235 3.741 3.960 0.026 0.000 0.219 403 G HA3 -0.235 3.741 3.960 0.026 0.000 0.219 403 G C 1.357 176.421 174.900 0.274 0.000 1.135 403 G CA 0.442 45.694 45.100 0.253 0.000 0.767 403 G HN 0.391 nan 8.290 nan 0.000 0.550 404 Q N -0.311 119.655 119.800 0.276 0.000 2.425 404 Q HA 0.069 4.425 4.340 0.026 0.000 0.204 404 Q C 0.533 176.430 176.000 -0.170 0.000 0.933 404 Q CA -0.442 55.431 55.803 0.116 0.000 0.939 404 Q CB 0.218 29.143 28.738 0.312 0.000 1.044 404 Q HN 0.290 nan 8.270 nan 0.000 0.513 405 N N 0.923 119.552 118.700 -0.119 0.000 2.420 405 N HA -0.012 4.744 4.740 0.026 0.000 0.262 405 N C 0.168 175.365 175.510 -0.523 0.000 1.144 405 N CA 0.528 53.246 53.050 -0.553 0.000 0.952 405 N CB 1.276 39.520 38.487 -0.406 0.000 1.081 405 N HN -0.085 nan 8.380 nan 0.000 0.480 406 T N 3.095 117.204 114.554 -0.743 0.000 3.072 406 T HA -0.003 4.362 4.350 0.026 0.000 0.266 406 T C 1.105 175.614 174.700 -0.318 0.000 1.127 406 T CA 0.920 62.600 62.100 -0.699 0.000 1.107 406 T CB 0.258 68.552 68.868 -0.958 0.000 0.910 406 T HN 0.596 nan 8.240 nan 0.000 0.513 407 E N 0.312 120.339 120.200 -0.288 0.000 2.132 407 E HA 0.178 4.544 4.350 0.026 0.000 0.193 407 E C 2.021 178.553 176.600 -0.113 0.000 0.951 407 E CA 0.265 56.565 56.400 -0.166 0.000 0.843 407 E CB 0.128 29.728 29.700 -0.167 0.000 0.807 407 E HN 0.392 nan 8.360 nan 0.000 0.467 408 I N 1.617 122.110 120.570 -0.128 0.000 2.202 408 I HA -0.188 3.998 4.170 0.026 0.000 0.242 408 I C 1.517 177.618 176.117 -0.027 0.000 1.091 408 I CA 0.838 62.099 61.300 -0.065 0.000 1.368 408 I CB -0.099 37.870 38.000 -0.052 0.000 1.058 408 I HN -0.003 nan 8.210 nan 0.000 0.410 409 N N 1.580 120.274 118.700 -0.009 0.000 2.758 409 N HA -0.018 4.738 4.740 0.026 0.000 0.293 409 N C 0.800 176.349 175.510 0.065 0.000 1.273 409 N CA -0.093 52.984 53.050 0.046 0.000 1.022 409 N CB -0.565 37.995 38.487 0.122 0.000 1.334 409 N HN 0.315 nan 8.380 nan 0.000 0.519 410 N N 0.347 119.057 118.700 0.016 0.000 2.205 410 N HA -0.260 4.495 4.740 0.026 0.000 0.186 410 N C 1.616 177.126 175.510 -0.000 0.000 1.015 410 N CA 1.699 54.761 53.050 0.021 0.000 0.862 410 N CB -0.538 37.946 38.487 -0.005 0.000 0.986 410 N HN 0.529 nan 8.380 nan 0.000 0.429 411 M N -1.846 117.734 119.600 -0.034 0.000 2.446 411 M HA 0.093 4.589 4.480 0.026 0.000 0.263 411 M C 0.864 177.079 176.300 -0.142 0.000 1.066 411 M CA 1.388 56.651 55.300 -0.062 0.000 1.087 411 M CB -0.166 32.407 32.600 -0.045 0.000 1.406 411 M HN 0.035 nan 8.290 nan 0.000 0.459 412 N N -0.083 118.451 118.700 -0.277 0.000 2.353 412 N HA 0.173 4.928 4.740 0.026 0.000 0.185 412 N C -0.939 173.981 175.510 -0.983 0.000 1.098 412 N CA 0.405 53.086 53.050 -0.614 0.000 0.872 412 N CB 0.480 38.495 38.487 -0.786 0.000 0.970 412 N HN 0.315 nan 8.380 nan 0.000 0.467 413 F N 0.104 119.935 119.950 -0.199 0.000 2.539 413 F HA 0.290 4.833 4.527 0.026 0.000 0.328 413 F C -0.108 175.683 175.800 -0.017 0.000 1.148 413 F CA -0.780 57.090 58.000 -0.217 0.000 0.940 413 F CB 1.676 40.301 39.000 -0.625 0.000 1.194 413 F HN -0.387 nan 8.300 nan 0.000 0.438 414 T N 3.137 117.824 114.554 0.222 0.000 2.770 414 T HA 0.191 4.557 4.350 0.026 0.000 0.297 414 T C -0.168 174.681 174.700 0.250 0.000 0.997 414 T CA -0.816 61.394 62.100 0.183 0.000 0.949 414 T CB 0.717 69.619 68.868 0.056 0.000 0.941 414 T HN 0.451 nan 8.240 nan 0.000 0.457 415 K N 3.966 124.513 120.400 0.243 0.000 2.412 415 K HA 0.189 4.525 4.320 0.026 0.000 0.284 415 K C 0.437 176.960 176.600 -0.128 0.000 1.046 415 K CA -0.122 56.125 56.287 -0.067 0.000 0.999 415 K CB 0.273 32.731 32.500 -0.070 0.000 0.941 415 K HN 0.583 nan 8.250 nan 0.000 0.474 416 L N 3.357 124.425 121.223 -0.259 0.000 2.515 416 L HA 0.213 4.569 4.340 0.026 0.000 0.223 416 L C 0.423 177.193 176.870 -0.167 0.000 1.079 416 L CA 0.087 54.806 54.840 -0.202 0.000 0.857 416 L CB 0.188 42.005 42.059 -0.403 0.000 1.050 416 L HN 0.611 nan 8.230 nan 0.000 0.476 417 K N 0.633 120.880 120.400 -0.254 0.000 2.609 417 K HA 0.230 4.566 4.320 0.026 0.000 0.261 417 K C -1.869 174.614 176.600 -0.194 0.000 0.945 417 K CA -0.468 55.728 56.287 -0.152 0.000 0.898 417 K CB 1.379 33.839 32.500 -0.065 0.000 1.349 417 K HN -0.004 nan 8.250 nan 0.000 0.420 418 N N 0.000 118.631 118.700 -0.114 0.000 1.763 418 N HA 0.000 4.756 4.740 0.026 0.000 0.220 418 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 418 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 418 N HN 0.000 nan 8.380 nan 0.000 0.667