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 1lzo_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.165 176.300 -0.225 0.000 0.893 3 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 3 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 4 K N 1.325 121.656 120.400 -0.115 0.000 2.316 4 K HA 0.235 4.526 4.320 -0.049 0.000 0.289 4 K C -1.174 175.419 176.600 -0.013 0.000 1.070 4 K CA -0.216 56.034 56.287 -0.062 0.000 0.928 4 K CB 0.264 32.790 32.500 0.044 0.000 1.039 4 K HN 0.418 nan 8.250 nan 0.000 0.480 5 Y N 3.399 123.716 120.300 0.029 0.000 2.597 5 Y HA 0.037 4.555 4.550 -0.052 0.000 0.336 5 Y C -0.029 175.911 175.900 0.067 0.000 1.216 5 Y CA -0.207 57.892 58.100 -0.001 0.000 1.463 5 Y CB 0.482 38.893 38.460 -0.081 0.000 1.303 5 Y HN 0.483 nan 8.280 nan 0.000 0.576 6 F N 3.570 123.573 119.950 0.088 0.000 2.493 6 F HA 0.632 5.129 4.527 -0.049 0.000 0.329 6 F C -1.496 174.270 175.800 -0.058 0.000 1.126 6 F CA -0.924 57.087 58.000 0.020 0.000 0.937 6 F CB 1.005 40.045 39.000 0.066 0.000 1.146 6 F HN 0.083 nan 8.300 nan 0.000 0.442 7 V N 5.429 125.040 119.914 -0.505 0.000 2.569 7 V HA 0.827 4.918 4.120 -0.049 0.000 0.301 7 V C -0.694 175.236 176.094 -0.274 0.000 1.044 7 V CA -0.609 61.521 62.300 -0.284 0.000 0.874 7 V CB 1.326 33.012 31.823 -0.229 0.000 1.002 7 V HN 0.996 nan 8.190 nan 0.000 0.424 8 A N 3.707 126.532 122.820 0.009 0.000 2.401 8 A HA 0.974 5.264 4.320 -0.049 0.000 0.310 8 A C -0.222 177.525 177.584 0.271 0.000 1.075 8 A CA -0.396 51.725 52.037 0.141 0.000 0.746 8 A CB 1.818 20.976 19.000 0.263 0.000 1.277 8 A HN 1.384 nan 8.150 nan 0.000 0.425 9 A N 1.879 124.767 122.820 0.113 0.000 2.253 9 A HA 0.558 4.849 4.320 -0.049 0.000 0.316 9 A C -0.182 177.337 177.584 -0.108 0.000 1.327 9 A CA -0.546 51.355 52.037 -0.226 0.000 0.917 9 A CB -0.113 18.447 19.000 -0.734 0.000 1.162 9 A HN 0.725 nan 8.150 nan 0.000 0.535 10 N N 3.261 121.947 118.700 -0.024 0.000 2.949 10 N HA 0.101 4.812 4.740 -0.049 0.000 0.243 10 N C 0.213 175.801 175.510 0.130 0.000 1.113 10 N CA -0.743 52.304 53.050 -0.006 0.000 0.980 10 N CB -0.067 38.404 38.487 -0.027 0.000 1.256 10 N HN 0.689 nan 8.380 nan 0.000 0.508 11 W N 2.571 123.884 121.300 0.020 0.000 2.424 11 W HA -0.041 4.590 4.660 -0.049 0.000 0.264 11 W C 1.177 177.695 176.519 -0.003 0.000 1.229 11 W CA 0.002 57.348 57.345 0.002 0.000 1.208 11 W CB -0.667 28.806 29.460 0.021 0.000 1.127 11 W HN 0.464 nan 8.180 nan 0.000 0.588 12 K N -1.550 118.959 120.400 0.182 0.000 1.987 12 K HA -0.350 3.941 4.320 -0.049 0.000 0.206 12 K C 0.234 176.889 176.600 0.091 0.000 1.587 12 K CA 1.352 57.678 56.287 0.065 0.000 0.589 12 K CB -1.603 30.905 32.500 0.014 0.000 0.682 12 K HN 0.027 nan 8.250 nan 0.000 0.876 13 C N 3.232 122.554 119.300 0.037 0.000 2.484 13 C HA 0.375 4.805 4.460 -0.049 0.000 0.494 13 C C -1.015 173.991 174.990 0.026 0.000 1.052 13 C CA -0.202 58.830 59.018 0.023 0.000 1.307 13 C CB -2.302 25.431 27.740 -0.012 0.000 1.464 13 C HN 0.441 nan 8.230 nan 0.000 0.564 14 N N 1.269 120.005 118.700 0.060 0.000 2.371 14 N HA 0.738 5.449 4.740 -0.049 0.000 0.280 14 N C -0.691 174.821 175.510 0.002 0.000 1.084 14 N CA 0.238 53.297 53.050 0.014 0.000 0.892 14 N CB 1.929 40.406 38.487 -0.017 0.000 1.653 14 N HN 0.777 nan 8.380 nan 0.000 0.480 15 G N 0.119 108.904 108.800 -0.025 0.000 2.435 15 G HA2 0.285 4.216 3.960 -0.049 0.000 0.603 15 G HA3 0.285 4.216 3.960 -0.049 0.000 0.603 15 G C -0.844 174.086 174.900 0.051 0.000 1.496 15 G CA -0.519 44.538 45.100 -0.072 0.000 0.896 15 G HN 0.714 nan 8.290 nan 0.000 0.657 16 T N -0.318 114.181 114.554 -0.092 0.000 2.940 16 T HA 0.695 5.016 4.350 -0.049 0.000 0.288 16 T C 1.762 176.316 174.700 -0.243 0.000 1.045 16 T CA -0.448 61.603 62.100 -0.081 0.000 1.018 16 T CB 1.618 70.440 68.868 -0.078 0.000 1.151 16 T HN 0.673 nan 8.240 nan 0.000 0.529 17 L N 0.287 121.341 121.223 -0.281 0.000 2.043 17 L HA -0.120 4.191 4.340 -0.049 0.000 0.212 17 L C 2.876 179.651 176.870 -0.159 0.000 1.075 17 L CA 1.527 56.096 54.840 -0.450 0.000 0.752 17 L CB -0.495 41.294 42.059 -0.450 0.000 0.891 17 L HN 0.730 nan 8.230 nan 0.000 0.432 18 E N -0.103 120.024 120.200 -0.122 0.000 2.028 18 E HA -0.142 4.178 4.350 -0.049 0.000 0.190 18 E C 2.349 178.882 176.600 -0.111 0.000 0.984 18 E CA 1.511 57.865 56.400 -0.078 0.000 0.800 18 E CB -0.400 29.256 29.700 -0.073 0.000 0.758 18 E HN 0.511 nan 8.360 nan 0.000 0.448 19 S N 1.124 116.733 115.700 -0.151 0.000 2.407 19 S HA -0.173 4.267 4.470 -0.049 0.000 0.235 19 S C 2.152 176.578 174.600 -0.289 0.000 1.036 19 S CA 1.210 59.287 58.200 -0.205 0.000 1.013 19 S CB -0.621 62.445 63.200 -0.223 0.000 0.820 19 S HN 0.200 nan 8.310 nan 0.000 0.476 20 I N 1.268 121.670 120.570 -0.279 0.000 2.406 20 I HA -0.061 4.080 4.170 -0.049 0.000 0.249 20 I C 2.772 178.754 176.117 -0.224 0.000 1.122 20 I CA 1.136 62.241 61.300 -0.325 0.000 1.431 20 I CB -0.338 37.545 38.000 -0.196 0.000 1.087 20 I HN 0.317 nan 8.210 nan 0.000 0.424 21 K N 0.991 121.333 120.400 -0.097 0.000 1.978 21 K HA -0.250 4.041 4.320 -0.049 0.000 0.214 21 K C 2.409 178.918 176.600 -0.152 0.000 1.049 21 K CA 2.168 58.385 56.287 -0.117 0.000 0.939 21 K CB -0.214 32.265 32.500 -0.036 0.000 0.721 21 K HN 0.137 nan 8.250 nan 0.000 0.441 22 S N 0.565 116.181 115.700 -0.139 0.000 2.359 22 S HA -0.211 4.230 4.470 -0.049 0.000 0.222 22 S C 1.991 176.482 174.600 -0.182 0.000 1.038 22 S CA 1.636 59.757 58.200 -0.132 0.000 1.051 22 S CB -0.521 62.610 63.200 -0.116 0.000 0.944 22 S HN 0.358 nan 8.310 nan 0.000 0.433 23 L N 1.947 122.995 121.223 -0.292 0.000 1.956 23 L HA -0.113 4.198 4.340 -0.049 0.000 0.216 23 L C 2.886 179.388 176.870 -0.613 0.000 1.073 23 L CA 3.095 57.658 54.840 -0.462 0.000 0.762 23 L CB -1.725 39.933 42.059 -0.668 0.000 0.889 23 L HN 0.685 nan 8.230 nan 0.000 0.433 24 T N -2.670 111.536 114.554 -0.580 0.000 2.714 24 T HA -0.300 4.021 4.350 -0.049 0.000 0.268 24 T C 1.965 176.559 174.700 -0.177 0.000 1.036 24 T CA 1.799 63.637 62.100 -0.435 0.000 1.148 24 T CB -0.887 67.823 68.868 -0.263 0.000 0.856 24 T HN 0.436 nan 8.240 nan 0.000 0.462 25 N N 0.772 119.395 118.700 -0.129 0.000 2.142 25 N HA -0.044 4.666 4.740 -0.049 0.000 0.186 25 N C 2.133 177.685 175.510 0.070 0.000 1.023 25 N CA 1.430 54.468 53.050 -0.020 0.000 0.852 25 N CB -0.587 37.879 38.487 -0.034 0.000 0.998 25 N HN 0.489 nan 8.380 nan 0.000 0.424 26 S N -0.550 115.193 115.700 0.071 0.000 2.469 26 S HA -0.015 4.426 4.470 -0.049 0.000 0.238 26 S C 1.438 176.289 174.600 0.418 0.000 0.998 26 S CA 0.548 58.864 58.200 0.193 0.000 0.957 26 S CB -0.217 63.088 63.200 0.174 0.000 0.764 26 S HN 0.223 nan 8.310 nan 0.000 0.514 27 F N 2.093 122.090 119.950 0.079 0.000 2.262 27 F HA 0.217 4.715 4.527 -0.048 0.000 0.292 27 F C 2.241 178.208 175.800 0.279 0.000 1.081 27 F CA 0.125 58.207 58.000 0.138 0.000 1.355 27 F CB -1.132 37.797 39.000 -0.119 0.000 1.069 27 F HN 0.213 nan 8.300 nan 0.000 0.506 28 N N 0.856 119.786 118.700 0.383 0.000 2.104 28 N HA -0.196 4.514 4.740 -0.049 0.000 0.190 28 N C 1.469 177.144 175.510 0.275 0.000 1.024 28 N CA 1.199 54.462 53.050 0.355 0.000 0.853 28 N CB -0.659 37.942 38.487 0.189 0.000 1.008 28 N HN 0.311 nan 8.380 nan 0.000 0.424 29 N N 1.286 120.116 118.700 0.216 0.000 2.132 29 N HA -0.167 4.544 4.740 -0.049 0.000 0.191 29 N C 0.773 176.374 175.510 0.152 0.000 1.015 29 N CA 0.326 53.467 53.050 0.152 0.000 0.864 29 N CB -0.558 38.008 38.487 0.132 0.000 1.006 29 N HN 0.225 nan 8.380 nan 0.000 0.430 30 L N 2.620 123.973 121.223 0.217 0.000 2.500 30 L HA 0.032 4.343 4.340 -0.049 0.000 0.272 30 L C -0.233 176.745 176.870 0.180 0.000 1.149 30 L CA -0.190 54.771 54.840 0.202 0.000 0.897 30 L CB 0.015 42.219 42.059 0.243 0.000 1.178 30 L HN -0.052 nan 8.230 nan 0.000 0.473 31 D N 5.620 126.075 120.400 0.091 0.000 2.365 31 D HA 0.310 4.920 4.640 -0.049 0.000 0.237 31 D C -0.871 175.453 176.300 0.040 0.000 1.190 31 D CA -0.010 53.988 54.000 -0.004 0.000 0.867 31 D CB -0.064 40.730 40.800 -0.009 0.000 1.050 31 D HN 0.292 nan 8.370 nan 0.000 0.491 32 F N 1.043 120.938 119.950 -0.093 0.000 2.603 32 F HA 0.490 4.989 4.527 -0.047 0.000 0.317 32 F C -0.704 175.030 175.800 -0.110 0.000 1.066 32 F CA -1.391 56.544 58.000 -0.109 0.000 0.941 32 F CB 1.116 40.021 39.000 -0.157 0.000 1.291 32 F HN -0.027 nan 8.300 nan 0.000 0.472 33 D N 3.547 123.990 120.400 0.072 0.000 2.280 33 D HA 0.274 4.885 4.640 -0.049 0.000 0.243 33 D C -1.726 174.638 176.300 0.106 0.000 1.129 33 D CA -2.354 51.635 54.000 -0.019 0.000 0.848 33 D CB 1.958 42.771 40.800 0.022 0.000 1.107 33 D HN 0.393 nan 8.370 nan 0.000 0.471 34 P HA -0.090 nan 4.420 nan 0.000 0.234 34 P C 0.934 178.297 177.300 0.105 0.000 1.167 34 P CA 0.498 63.670 63.100 0.119 0.000 0.763 34 P CB 0.304 31.998 31.700 -0.010 0.000 0.835 35 S N -1.239 114.499 115.700 0.064 0.000 2.503 35 S HA 0.108 4.549 4.470 -0.049 0.000 0.217 35 S C 1.728 176.368 174.600 0.066 0.000 0.999 35 S CA 0.130 58.366 58.200 0.059 0.000 0.914 35 S CB -0.344 62.876 63.200 0.033 0.000 0.782 35 S HN -0.023 nan 8.310 nan 0.000 0.520 36 K N 0.214 120.659 120.400 0.076 0.000 2.308 36 K HA 0.420 4.711 4.320 -0.049 0.000 0.197 36 K C 0.034 176.685 176.600 0.084 0.000 1.049 36 K CA 0.127 56.455 56.287 0.069 0.000 0.991 36 K CB -0.059 32.480 32.500 0.065 0.000 0.836 36 K HN 0.433 nan 8.250 nan 0.000 0.500 37 L N 0.685 121.970 121.223 0.103 0.000 2.393 37 L HA 0.430 4.741 4.340 -0.049 0.000 0.260 37 L C -1.846 175.059 176.870 0.059 0.000 1.002 37 L CA -0.476 54.409 54.840 0.074 0.000 0.818 37 L CB 2.322 44.380 42.059 -0.002 0.000 1.369 37 L HN -0.123 nan 8.230 nan 0.000 0.412 38 D N 2.739 123.155 120.400 0.026 0.000 2.308 38 D HA 0.528 5.139 4.640 -0.049 0.000 0.242 38 D C -1.150 174.961 176.300 -0.315 0.000 1.059 38 D CA 0.006 53.996 54.000 -0.016 0.000 0.830 38 D CB 2.449 43.405 40.800 0.260 0.000 1.161 38 D HN 0.304 nan 8.370 nan 0.000 0.494 39 V N 2.859 122.583 119.914 -0.316 0.000 2.409 39 V HA 0.300 4.391 4.120 -0.049 0.000 0.290 39 V C -0.029 175.936 176.094 -0.216 0.000 1.017 39 V CA -0.738 61.344 62.300 -0.363 0.000 0.841 39 V CB 1.914 33.409 31.823 -0.546 0.000 1.003 39 V HN 0.261 nan 8.190 nan 0.000 0.426 40 V N 5.425 125.127 119.914 -0.354 0.000 2.555 40 V HA 0.600 4.691 4.120 -0.049 0.000 0.302 40 V C -0.240 175.694 176.094 -0.268 0.000 1.038 40 V CA -0.709 61.355 62.300 -0.393 0.000 0.887 40 V CB 2.203 33.564 31.823 -0.769 0.000 0.991 40 V HN 0.557 nan 8.190 nan 0.000 0.434 41 V N 4.506 124.190 119.914 -0.383 0.000 2.513 41 V HA 0.568 4.658 4.120 -0.049 0.000 0.299 41 V C -1.012 174.717 176.094 -0.609 0.000 1.035 41 V CA -0.423 61.603 62.300 -0.456 0.000 0.889 41 V CB 1.693 33.199 31.823 -0.528 0.000 0.988 41 V HN 0.717 nan 8.190 nan 0.000 0.440 42 F N 6.046 125.715 119.950 -0.468 0.000 2.532 42 F HA 0.510 5.009 4.527 -0.047 0.000 0.365 42 F C -2.170 173.482 175.800 -0.247 0.000 1.112 42 F CA -2.347 55.516 58.000 -0.229 0.000 1.082 42 F CB 1.545 40.492 39.000 -0.088 0.000 1.319 42 F HN 0.311 nan 8.300 nan 0.000 0.457 43 P HA 0.301 nan 4.420 nan 0.000 0.281 43 P C -0.367 177.115 177.300 0.304 0.000 1.281 43 P CA -0.384 62.888 63.100 0.288 0.000 0.811 43 P CB 1.754 33.661 31.700 0.345 0.000 1.154 44 V N 0.945 121.052 119.914 0.322 0.000 2.843 44 V HA -0.060 4.031 4.120 -0.049 0.000 0.305 44 V C 2.366 178.537 176.094 0.129 0.000 1.065 44 V CA 0.934 63.314 62.300 0.133 0.000 1.116 44 V CB -0.044 31.748 31.823 -0.052 0.000 0.968 44 V HN 0.848 nan 8.190 nan 0.000 0.487 45 S N 4.086 119.831 115.700 0.075 0.000 2.393 45 S HA -0.236 4.204 4.470 -0.049 0.000 0.235 45 S C 1.514 176.181 174.600 0.111 0.000 1.061 45 S CA 1.989 60.240 58.200 0.084 0.000 1.129 45 S CB -1.117 62.096 63.200 0.021 0.000 1.011 45 S HN 1.378 nan 8.310 nan 0.000 0.436 46 V N -1.213 118.714 119.914 0.022 0.000 3.593 46 V HA 0.223 4.313 4.120 -0.049 0.000 0.275 46 V C 1.263 177.465 176.094 0.182 0.000 1.237 46 V CA 1.249 63.575 62.300 0.042 0.000 1.194 46 V CB -1.822 29.970 31.823 -0.052 0.000 0.949 46 V HN 0.693 nan 8.190 nan 0.000 0.467 47 H N -2.855 116.302 119.070 0.145 0.000 3.233 47 H HA 0.201 4.728 4.556 -0.049 0.000 0.263 47 H C 1.483 176.929 175.328 0.197 0.000 1.168 47 H CA 0.256 56.408 56.048 0.174 0.000 1.159 47 H CB 0.551 30.430 29.762 0.195 0.000 1.593 47 H HN 0.476 nan 8.280 nan 0.000 0.580 48 Y N 2.173 122.602 120.300 0.215 0.000 2.070 48 Y HA -0.291 4.229 4.550 -0.049 0.000 0.280 48 Y C 2.101 178.068 175.900 0.112 0.000 1.148 48 Y CA 2.368 60.545 58.100 0.129 0.000 1.125 48 Y CB -0.202 38.308 38.460 0.083 0.000 0.975 48 Y HN 0.144 nan 8.280 nan 0.000 0.492 49 D N -1.481 119.026 120.400 0.177 0.000 2.106 49 D HA -0.313 4.297 4.640 -0.049 0.000 0.191 49 D C 2.147 178.455 176.300 0.013 0.000 0.997 49 D CA 1.954 56.005 54.000 0.085 0.000 0.834 49 D CB -0.382 40.518 40.800 0.166 0.000 0.956 49 D HN 0.544 nan 8.370 nan 0.000 0.448 50 H N -0.738 118.326 119.070 -0.010 0.000 2.289 50 H HA -0.121 4.405 4.556 -0.049 0.000 0.296 50 H C 1.913 177.188 175.328 -0.088 0.000 1.091 50 H CA 2.584 58.606 56.048 -0.045 0.000 1.274 50 H CB -0.594 29.138 29.762 -0.050 0.000 1.364 50 H HN 0.102 nan 8.280 nan 0.000 0.490 51 T N 0.160 114.655 114.554 -0.098 0.000 2.643 51 T HA -0.178 4.143 4.350 -0.049 0.000 0.264 51 T C 2.050 176.594 174.700 -0.260 0.000 1.045 51 T CA 1.584 63.586 62.100 -0.164 0.000 1.155 51 T CB -0.349 68.506 68.868 -0.021 0.000 0.863 51 T HN 0.210 nan 8.240 nan 0.000 0.420 52 R N 1.709 121.979 120.500 -0.383 0.000 2.119 52 R HA -0.115 4.196 4.340 -0.049 0.000 0.246 52 R C 2.226 178.406 176.300 -0.200 0.000 1.146 52 R CA 1.911 57.783 56.100 -0.380 0.000 0.962 52 R CB -0.427 29.506 30.300 -0.611 0.000 0.863 52 R HN 0.390 nan 8.270 nan 0.000 0.442 53 K N -0.262 120.031 120.400 -0.177 0.000 2.057 53 K HA -0.068 4.223 4.320 -0.049 0.000 0.206 53 K C 1.996 178.518 176.600 -0.130 0.000 1.050 53 K CA 1.448 57.664 56.287 -0.118 0.000 0.935 53 K CB -0.082 32.362 32.500 -0.094 0.000 0.715 53 K HN 0.279 nan 8.250 nan 0.000 0.439 54 L N 0.988 122.087 121.223 -0.206 0.000 2.217 54 L HA -0.036 4.275 4.340 -0.049 0.000 0.211 54 L C 0.693 177.484 176.870 -0.130 0.000 1.107 54 L CA -0.061 54.660 54.840 -0.198 0.000 0.783 54 L CB -0.037 41.828 42.059 -0.324 0.000 0.919 54 L HN 0.147 nan 8.230 nan 0.000 0.442 55 L N -0.150 120.998 121.223 -0.125 0.000 2.357 55 L HA 0.220 4.531 4.340 -0.049 0.000 0.273 55 L C 0.315 177.211 176.870 0.044 0.000 1.080 55 L CA 0.183 54.979 54.840 -0.074 0.000 0.803 55 L CB 1.210 43.184 42.059 -0.141 0.000 1.174 55 L HN 0.074 nan 8.230 nan 0.000 0.443 56 Q N 0.860 120.773 119.800 0.188 0.000 2.318 56 Q HA 0.231 4.542 4.340 -0.049 0.000 0.222 56 Q C 1.149 177.274 176.000 0.208 0.000 1.003 56 Q CA -0.352 55.562 55.803 0.183 0.000 0.936 56 Q CB 0.737 29.581 28.738 0.176 0.000 1.204 56 Q HN 0.698 nan 8.270 nan 0.000 0.524 57 S N 0.712 116.472 115.700 0.099 0.000 2.400 57 S HA -0.212 4.228 4.470 -0.049 0.000 0.232 57 S C 1.506 176.138 174.600 0.053 0.000 1.025 57 S CA 1.787 60.029 58.200 0.070 0.000 0.993 57 S CB -0.220 62.996 63.200 0.026 0.000 0.808 57 S HN 0.554 nan 8.310 nan 0.000 0.478 58 K N 0.553 120.923 120.400 -0.051 0.000 2.281 58 K HA -0.080 4.211 4.320 -0.049 0.000 0.203 58 K C -0.208 176.365 176.600 -0.046 0.000 1.046 58 K CA 0.831 56.976 56.287 -0.238 0.000 0.938 58 K CB -0.416 31.584 32.500 -0.833 0.000 0.737 58 K HN 0.289 nan 8.250 nan 0.000 0.458 59 F N 2.370 122.417 119.950 0.162 0.000 2.405 59 F HA 0.207 4.704 4.527 -0.049 0.000 0.355 59 F C 0.229 176.062 175.800 0.054 0.000 1.121 59 F CA -0.899 57.199 58.000 0.164 0.000 1.112 59 F CB 1.531 40.624 39.000 0.155 0.000 1.126 59 F HN -0.129 nan 8.300 nan 0.000 0.481 60 S N 1.335 117.139 115.700 0.174 0.000 2.610 60 S HA 0.605 5.046 4.470 -0.049 0.000 0.273 60 S C 0.075 174.656 174.600 -0.032 0.000 1.274 60 S CA -0.798 57.465 58.200 0.104 0.000 1.023 60 S CB 1.259 64.523 63.200 0.107 0.000 0.962 60 S HN 0.684 nan 8.310 nan 0.000 0.523 61 T N -0.985 113.576 114.554 0.012 0.000 2.916 61 T HA 0.895 5.216 4.350 -0.049 0.000 0.292 61 T C -0.052 174.665 174.700 0.029 0.000 1.055 61 T CA -0.731 61.312 62.100 -0.096 0.000 1.009 61 T CB 1.934 70.750 68.868 -0.086 0.000 1.118 61 T HN 0.810 nan 8.240 nan 0.000 0.497 62 G N 0.336 109.047 108.800 -0.147 0.000 2.682 62 G HA2 0.666 4.596 3.960 -0.049 0.000 0.303 62 G HA3 0.666 4.596 3.960 -0.049 0.000 0.303 62 G C -1.157 173.855 174.900 0.187 0.000 1.341 62 G CA -0.852 44.244 45.100 -0.007 0.000 0.784 62 G HN 1.198 nan 8.290 nan 0.000 0.497 63 I N -2.737 117.993 120.570 0.267 0.000 2.947 63 I HA 0.570 4.711 4.170 -0.049 0.000 0.314 63 I C 0.443 176.770 176.117 0.350 0.000 1.028 63 I CA -1.062 60.389 61.300 0.253 0.000 1.077 63 I CB 2.184 40.229 38.000 0.075 0.000 1.274 63 I HN 0.505 nan 8.210 nan 0.000 0.485 64 Q N 0.903 120.811 119.800 0.181 0.000 2.356 64 Q HA 0.237 4.547 4.340 -0.049 0.000 0.205 64 Q C -0.547 175.457 176.000 0.007 0.000 0.901 64 Q CA 0.220 56.061 55.803 0.062 0.000 0.938 64 Q CB 0.330 29.073 28.738 0.007 0.000 1.081 64 Q HN 0.705 nan 8.270 nan 0.000 0.517 65 N N -1.098 117.611 118.700 0.015 0.000 2.745 65 N HA 0.365 5.075 4.740 -0.049 0.000 0.256 65 N C -2.243 173.253 175.510 -0.023 0.000 1.268 65 N CA -0.492 52.544 53.050 -0.023 0.000 0.887 65 N CB 2.223 40.671 38.487 -0.065 0.000 1.575 65 N HN -0.134 nan 8.380 nan 0.000 0.496 66 V N 0.899 120.787 119.914 -0.043 0.000 2.841 66 V HA 0.638 4.729 4.120 -0.049 0.000 0.310 66 V C -0.363 175.680 176.094 -0.085 0.000 1.090 66 V CA -0.578 61.691 62.300 -0.053 0.000 0.930 66 V CB 1.901 33.697 31.823 -0.046 0.000 1.014 66 V HN 0.823 nan 8.190 nan 0.000 0.425 67 S N 3.551 119.200 115.700 -0.085 0.000 2.572 67 S HA 0.164 4.605 4.470 -0.049 0.000 0.279 67 S C 1.088 175.559 174.600 -0.215 0.000 1.341 67 S CA 0.542 58.669 58.200 -0.122 0.000 1.043 67 S CB 0.809 63.977 63.200 -0.053 0.000 0.887 67 S HN 0.923 nan 8.310 nan 0.000 0.516 68 K N 2.754 122.910 120.400 -0.407 0.000 2.365 68 K HA 0.130 4.420 4.320 -0.049 0.000 0.197 68 K C -0.311 175.938 176.600 -0.585 0.000 1.042 68 K CA 0.595 56.571 56.287 -0.518 0.000 0.987 68 K CB -0.128 31.982 32.500 -0.651 0.000 0.779 68 K HN 0.421 nan 8.250 nan 0.000 0.484 69 F N 1.139 120.910 119.950 -0.298 0.000 2.403 69 F HA 0.502 5.001 4.527 -0.047 0.000 0.326 69 F C 1.521 177.144 175.800 -0.296 0.000 1.081 69 F CA -0.871 56.870 58.000 -0.432 0.000 1.041 69 F CB 0.757 39.091 39.000 -1.110 0.000 1.234 69 F HN 0.010 nan 8.300 nan 0.000 0.503 70 G N 0.282 109.085 108.800 0.005 0.000 2.580 70 G HA2 0.125 4.056 3.960 -0.049 0.000 0.225 70 G HA3 0.125 4.056 3.960 -0.049 0.000 0.225 70 G C -0.430 174.502 174.900 0.053 0.000 1.521 70 G CA -0.796 44.315 45.100 0.019 0.000 1.068 70 G HN 0.669 nan 8.290 nan 0.000 0.564 71 N N -0.800 117.949 118.700 0.082 0.000 2.467 71 N HA 0.488 5.199 4.740 -0.049 0.000 0.262 71 N C 0.355 175.987 175.510 0.203 0.000 1.234 71 N CA 0.764 53.884 53.050 0.117 0.000 0.952 71 N CB 0.935 39.465 38.487 0.072 0.000 1.158 71 N HN 0.913 nan 8.380 nan 0.000 0.463 72 G N -0.742 108.186 108.800 0.214 0.000 2.320 72 G HA2 -0.115 3.816 3.960 -0.049 0.000 0.274 72 G HA3 -0.115 3.816 3.960 -0.049 0.000 0.274 72 G C -1.312 173.602 174.900 0.022 0.000 1.324 72 G CA -0.867 44.327 45.100 0.157 0.000 0.957 72 G HN 0.385 nan 8.290 nan 0.000 0.481 73 S N 0.796 116.303 115.700 -0.321 0.000 3.024 73 S HA 0.460 4.901 4.470 -0.049 0.000 0.316 73 S C -0.957 173.097 174.600 -0.911 0.000 1.197 73 S CA 0.282 58.198 58.200 -0.474 0.000 1.097 73 S CB -0.664 62.276 63.200 -0.434 0.000 1.471 73 S HN 0.447 nan 8.310 nan 0.000 0.543 74 Y N 0.227 120.471 120.300 -0.094 0.000 2.634 74 Y HA 0.146 4.667 4.550 -0.048 0.000 0.300 74 Y C 0.679 176.560 175.900 -0.032 0.000 0.977 74 Y CA -0.942 57.102 58.100 -0.093 0.000 1.134 74 Y CB -0.205 38.210 38.460 -0.074 0.000 1.161 74 Y HN 0.268 nan 8.280 nan 0.000 0.623 75 T N 1.090 115.661 114.554 0.027 0.000 2.777 75 T HA 0.188 4.509 4.350 -0.049 0.000 0.273 75 T C 1.301 176.028 174.700 0.046 0.000 1.016 75 T CA 2.212 64.326 62.100 0.023 0.000 1.156 75 T CB 0.190 69.052 68.868 -0.010 0.000 1.019 75 T HN 1.041 nan 8.240 nan 0.000 0.503 76 G N 2.572 111.392 108.800 0.032 0.000 2.213 76 G HA2 -0.185 3.746 3.960 -0.049 0.000 0.236 76 G HA3 -0.185 3.746 3.960 -0.049 0.000 0.236 76 G C -0.003 174.908 174.900 0.017 0.000 0.991 76 G CA -0.199 44.909 45.100 0.014 0.000 0.629 76 G HN 0.634 nan 8.290 nan 0.000 0.517 77 E N -0.389 119.847 120.200 0.061 0.000 2.232 77 E HA 0.679 5.000 4.350 -0.049 0.000 0.265 77 E C -0.228 176.394 176.600 0.035 0.000 1.001 77 E CA -0.673 55.759 56.400 0.054 0.000 0.870 77 E CB 2.081 31.853 29.700 0.121 0.000 1.175 77 E HN 0.291 nan 8.360 nan 0.000 0.407 78 V N 1.631 121.550 119.914 0.008 0.000 2.349 78 V HA 0.174 4.265 4.120 -0.049 0.000 0.284 78 V C 0.207 176.294 176.094 -0.012 0.000 1.014 78 V CA -0.780 61.518 62.300 -0.004 0.000 0.826 78 V CB 1.260 33.069 31.823 -0.023 0.000 1.009 78 V HN 0.677 nan 8.190 nan 0.000 0.431 79 S N 4.387 120.087 115.700 0.000 0.000 2.580 79 S HA 0.521 4.961 4.470 -0.049 0.000 0.274 79 S C 1.510 176.095 174.600 -0.026 0.000 1.329 79 S CA 0.194 58.387 58.200 -0.011 0.000 1.036 79 S CB 1.776 64.982 63.200 0.011 0.000 0.919 79 S HN 1.098 nan 8.310 nan 0.000 0.515 80 A N 2.940 125.738 122.820 -0.037 0.000 1.948 80 A HA -0.180 4.111 4.320 -0.049 0.000 0.220 80 A C 2.196 179.759 177.584 -0.035 0.000 1.177 80 A CA 1.863 53.875 52.037 -0.042 0.000 0.636 80 A CB -1.020 17.953 19.000 -0.046 0.000 0.815 80 A HN 1.007 nan 8.150 nan 0.000 0.449 81 E N -0.072 120.114 120.200 -0.023 0.000 2.077 81 E HA -0.178 4.143 4.350 -0.049 0.000 0.193 81 E C 1.993 178.582 176.600 -0.018 0.000 0.989 81 E CA 1.347 57.737 56.400 -0.017 0.000 0.800 81 E CB -0.589 29.109 29.700 -0.004 0.000 0.746 81 E HN 0.678 nan 8.360 nan 0.000 0.452 82 I N 1.703 122.263 120.570 -0.016 0.000 2.335 82 I HA -0.251 3.890 4.170 -0.049 0.000 0.251 82 I C 2.630 178.723 176.117 -0.040 0.000 1.129 82 I CA 1.121 62.410 61.300 -0.018 0.000 1.402 82 I CB -0.295 37.699 38.000 -0.010 0.000 1.069 82 I HN 0.132 nan 8.210 nan 0.000 0.424 83 A N 0.574 123.360 122.820 -0.056 0.000 1.968 83 A HA -0.220 4.071 4.320 -0.049 0.000 0.217 83 A C 2.236 179.772 177.584 -0.079 0.000 1.169 83 A CA 1.656 53.637 52.037 -0.093 0.000 0.638 83 A CB -0.309 18.634 19.000 -0.094 0.000 0.812 83 A HN 0.257 nan 8.150 nan 0.000 0.446 84 K N 0.815 121.184 120.400 -0.052 0.000 2.103 84 K HA -0.136 4.155 4.320 -0.049 0.000 0.204 84 K C 1.635 178.219 176.600 -0.026 0.000 1.052 84 K CA 1.891 58.155 56.287 -0.039 0.000 0.945 84 K CB -0.456 32.026 32.500 -0.031 0.000 0.722 84 K HN 0.450 nan 8.250 nan 0.000 0.443 85 D N -0.054 120.334 120.400 -0.021 0.000 2.219 85 D HA -0.124 4.487 4.640 -0.049 0.000 0.205 85 D C 1.601 177.898 176.300 -0.005 0.000 0.970 85 D CA 0.753 54.749 54.000 -0.008 0.000 0.851 85 D CB 0.226 41.024 40.800 -0.003 0.000 0.943 85 D HN 0.309 nan 8.370 nan 0.000 0.488 86 L N 0.133 121.343 121.223 -0.022 0.000 2.509 86 L HA 0.041 4.352 4.340 -0.049 0.000 0.222 86 L C 0.516 177.384 176.870 -0.003 0.000 1.123 86 L CA 0.149 54.978 54.840 -0.017 0.000 0.856 86 L CB -0.021 41.996 42.059 -0.070 0.000 0.985 86 L HN 0.031 nan 8.230 nan 0.000 0.456 87 N N 0.637 119.327 118.700 -0.016 0.000 2.776 87 N HA -0.173 4.538 4.740 -0.049 0.000 0.249 87 N C -0.122 175.393 175.510 0.007 0.000 1.111 87 N CA 0.509 53.565 53.050 0.009 0.000 0.711 87 N CB -1.169 37.348 38.487 0.050 0.000 1.065 87 N HN 0.253 nan 8.380 nan 0.000 0.556 88 I N 1.725 122.231 120.570 -0.107 0.000 2.452 88 I HA -0.044 4.097 4.170 -0.049 0.000 0.287 88 I C 1.834 177.920 176.117 -0.052 0.000 1.079 88 I CA 0.115 61.295 61.300 -0.200 0.000 1.387 88 I CB 0.720 38.473 38.000 -0.411 0.000 1.404 88 I HN 0.177 nan 8.210 nan 0.000 0.522 89 E N 5.545 125.775 120.200 0.050 0.000 2.122 89 E HA -0.056 4.265 4.350 -0.049 0.000 0.190 89 E C -0.334 176.199 176.600 -0.112 0.000 0.977 89 E CA 0.716 57.114 56.400 -0.004 0.000 0.820 89 E CB 0.134 29.890 29.700 0.093 0.000 0.770 89 E HN 0.468 nan 8.360 nan 0.000 0.462 90 Y N 0.403 120.715 120.300 0.021 0.000 2.598 90 Y HA 0.483 5.003 4.550 -0.050 0.000 0.340 90 Y C -0.189 175.809 175.900 0.163 0.000 1.038 90 Y CA -1.191 56.965 58.100 0.093 0.000 1.100 90 Y CB 2.416 40.921 38.460 0.074 0.000 1.281 90 Y HN -0.065 nan 8.280 nan 0.000 0.488 91 V N -0.036 120.148 119.914 0.451 0.000 3.048 91 V HA 0.628 4.718 4.120 -0.049 0.000 0.303 91 V C -1.149 175.135 176.094 0.316 0.000 1.214 91 V CA -1.108 61.397 62.300 0.342 0.000 0.984 91 V CB 1.702 33.602 31.823 0.128 0.000 1.054 91 V HN 0.680 nan 8.190 nan 0.000 0.430 92 I N 3.736 124.410 120.570 0.174 0.000 2.498 92 I HA 0.637 4.778 4.170 -0.049 0.000 0.301 92 I C -0.551 175.574 176.117 0.012 0.000 0.984 92 I CA -0.659 60.651 61.300 0.016 0.000 1.204 92 I CB 1.851 39.754 38.000 -0.163 0.000 1.362 92 I HN 0.572 nan 8.210 nan 0.000 0.471 93 I N 3.065 123.632 120.570 -0.006 0.000 2.722 93 I HA 0.376 4.517 4.170 -0.049 0.000 0.295 93 I C 0.638 176.744 176.117 -0.019 0.000 1.161 93 I CA -0.577 60.702 61.300 -0.035 0.000 1.032 93 I CB 2.052 39.991 38.000 -0.102 0.000 1.244 93 I HN 0.797 nan 8.210 nan 0.000 0.421 94 G N 2.868 111.672 108.800 0.006 0.000 2.203 94 G HA2 -0.274 3.657 3.960 -0.049 0.000 0.263 94 G HA3 -0.274 3.657 3.960 -0.049 0.000 0.263 94 G C 0.334 175.300 174.900 0.110 0.000 1.012 94 G CA 0.217 45.347 45.100 0.050 0.000 0.749 94 G HN 0.857 nan 8.290 nan 0.000 0.512 95 H N 0.207 119.281 119.070 0.005 0.000 2.964 95 H HA 0.133 4.663 4.556 -0.044 0.000 0.328 95 H C 1.748 177.079 175.328 0.006 0.000 1.030 95 H CA 0.380 56.433 56.048 0.009 0.000 1.445 95 H CB -0.041 29.690 29.762 -0.052 0.000 1.449 95 H HN 0.506 nan 8.280 nan 0.000 0.581 96 F N 4.286 124.194 119.950 -0.069 0.000 2.141 96 F HA -0.266 4.235 4.527 -0.043 0.000 0.300 96 F C 1.761 177.613 175.800 0.086 0.000 1.079 96 F CA 1.907 59.902 58.000 -0.009 0.000 1.264 96 F CB -0.331 38.583 39.000 -0.143 0.000 1.011 96 F HN 0.582 nan 8.300 nan 0.000 0.487 97 E N 0.105 119.828 120.200 -0.795 0.000 2.204 97 E HA -0.155 4.166 4.350 -0.049 0.000 0.195 97 E C 2.147 178.631 176.600 -0.193 0.000 0.990 97 E CA 1.049 57.015 56.400 -0.724 0.000 0.821 97 E CB -0.152 29.233 29.700 -0.525 0.000 0.750 97 E HN 0.538 nan 8.360 nan 0.000 0.477 98 R N -0.091 120.418 120.500 0.016 0.000 2.246 98 R HA 0.099 4.410 4.340 -0.049 0.000 0.199 98 R C 1.965 178.345 176.300 0.133 0.000 0.984 98 R CA 0.234 56.458 56.100 0.205 0.000 1.015 98 R CB 0.171 30.575 30.300 0.173 0.000 0.930 98 R HN 0.025 nan 8.270 nan 0.000 0.475 99 R N 0.426 120.963 120.500 0.062 0.000 2.127 99 R HA 0.006 4.317 4.340 -0.049 0.000 0.217 99 R C 2.065 178.387 176.300 0.037 0.000 1.074 99 R CA 0.831 56.982 56.100 0.084 0.000 0.991 99 R CB 0.130 30.500 30.300 0.118 0.000 0.895 99 R HN 0.040 nan 8.270 nan 0.000 0.450 100 K N 0.296 120.639 120.400 -0.095 0.000 2.035 100 K HA -0.057 4.233 4.320 -0.049 0.000 0.213 100 K C 1.718 178.133 176.600 -0.308 0.000 1.027 100 K CA 0.932 57.090 56.287 -0.215 0.000 0.950 100 K CB -0.289 31.946 32.500 -0.443 0.000 0.790 100 K HN 0.041 nan 8.250 nan 0.000 0.448 101 Y N -0.210 119.853 120.300 -0.395 0.000 2.193 101 Y HA -0.167 4.355 4.550 -0.046 0.000 0.285 101 Y C 0.417 175.670 175.900 -1.078 0.000 1.166 101 Y CA 0.481 58.115 58.100 -0.778 0.000 1.181 101 Y CB -0.026 37.773 38.460 -1.102 0.000 0.976 101 Y HN -0.008 nan 8.280 nan 0.000 0.520 102 F N -1.521 118.367 119.950 -0.104 0.000 2.520 102 F HA 0.306 4.804 4.527 -0.049 0.000 0.322 102 F C 0.183 175.850 175.800 -0.221 0.000 1.103 102 F CA -1.315 56.549 58.000 -0.226 0.000 0.926 102 F CB 0.852 39.802 39.000 -0.084 0.000 1.154 102 F HN -0.084 nan 8.300 nan 0.000 0.453 103 H N 1.364 120.539 119.070 0.175 0.000 3.663 103 H HA 0.024 4.551 4.556 -0.050 0.000 0.250 103 H C 0.137 175.524 175.328 0.098 0.000 1.363 103 H CA -0.018 56.094 56.048 0.106 0.000 1.259 103 H CB -0.812 29.000 29.762 0.084 0.000 1.435 103 H HN 0.683 nan 8.280 nan 0.000 0.692 104 E N 1.627 121.929 120.200 0.170 0.000 2.413 104 E HA 0.029 4.350 4.350 -0.049 0.000 0.263 104 E C 0.389 177.053 176.600 0.107 0.000 1.015 104 E CA 0.078 56.547 56.400 0.115 0.000 0.916 104 E CB 0.762 30.519 29.700 0.095 0.000 0.947 104 E HN 0.505 nan 8.360 nan 0.000 0.440 105 T N 0.358 114.958 114.554 0.076 0.000 2.927 105 T HA 0.220 4.541 4.350 -0.049 0.000 0.286 105 T C 0.478 175.216 174.700 0.064 0.000 1.040 105 T CA -0.844 61.300 62.100 0.073 0.000 1.010 105 T CB 1.133 70.037 68.868 0.062 0.000 1.177 105 T HN 0.237 nan 8.240 nan 0.000 0.546 106 D N 0.165 120.608 120.400 0.073 0.000 2.178 106 D HA -0.002 4.609 4.640 -0.049 0.000 0.202 106 D C 1.849 178.189 176.300 0.066 0.000 0.974 106 D CA 1.090 55.141 54.000 0.086 0.000 0.841 106 D CB -0.077 40.774 40.800 0.086 0.000 0.953 106 D HN 0.678 nan 8.370 nan 0.000 0.478 107 E N 0.593 120.818 120.200 0.043 0.000 2.051 107 E HA -0.125 4.196 4.350 -0.049 0.000 0.192 107 E C 1.647 178.245 176.600 -0.003 0.000 0.991 107 E CA 1.049 57.463 56.400 0.023 0.000 0.799 107 E CB -0.145 29.566 29.700 0.018 0.000 0.748 107 E HN 0.235 nan 8.360 nan 0.000 0.449 108 D N 0.120 120.512 120.400 -0.014 0.000 2.092 108 D HA -0.138 4.473 4.640 -0.049 0.000 0.193 108 D C 2.082 178.343 176.300 -0.065 0.000 0.994 108 D CA 0.901 54.864 54.000 -0.061 0.000 0.828 108 D CB -0.593 40.178 40.800 -0.049 0.000 0.963 108 D HN -0.012 nan 8.370 nan 0.000 0.450 109 V N 1.389 121.282 119.914 -0.036 0.000 2.231 109 V HA -0.341 3.749 4.120 -0.049 0.000 0.248 109 V C 2.632 178.688 176.094 -0.064 0.000 1.054 109 V CA 2.419 64.676 62.300 -0.072 0.000 1.015 109 V CB -0.483 31.299 31.823 -0.068 0.000 0.638 109 V HN 0.178 nan 8.190 nan 0.000 0.444 110 R N 0.881 121.393 120.500 0.021 0.000 2.112 110 R HA -0.254 4.057 4.340 -0.049 0.000 0.242 110 R C 2.004 178.303 176.300 -0.002 0.000 1.137 110 R CA 2.663 58.802 56.100 0.064 0.000 0.944 110 R CB -0.850 29.497 30.300 0.078 0.000 0.857 110 R HN 0.632 nan 8.270 nan 0.000 0.435 111 E N 0.317 120.494 120.200 -0.038 0.000 2.058 111 E HA -0.186 4.135 4.350 -0.049 0.000 0.194 111 E C 2.038 178.580 176.600 -0.098 0.000 0.997 111 E CA 1.765 58.120 56.400 -0.074 0.000 0.801 111 E CB -0.090 29.539 29.700 -0.118 0.000 0.746 111 E HN 0.475 nan 8.360 nan 0.000 0.450 112 K N 0.598 120.929 120.400 -0.116 0.000 2.097 112 K HA -0.089 4.202 4.320 -0.049 0.000 0.205 112 K C 2.219 178.763 176.600 -0.094 0.000 1.050 112 K CA 0.553 56.768 56.287 -0.119 0.000 0.938 112 K CB -0.061 32.365 32.500 -0.122 0.000 0.718 112 K HN 0.111 nan 8.250 nan 0.000 0.442 113 L N 1.707 122.875 121.223 -0.092 0.000 2.005 113 L HA -0.202 4.109 4.340 -0.049 0.000 0.207 113 L C 2.420 179.259 176.870 -0.052 0.000 1.072 113 L CA 1.788 56.578 54.840 -0.082 0.000 0.744 113 L CB -0.713 41.293 42.059 -0.090 0.000 0.895 113 L HN 0.302 nan 8.230 nan 0.000 0.433 114 Q N -0.633 119.145 119.800 -0.036 0.000 2.181 114 Q HA -0.196 4.114 4.340 -0.049 0.000 0.205 114 Q C 2.052 178.028 176.000 -0.040 0.000 0.980 114 Q CA 1.975 57.761 55.803 -0.029 0.000 0.862 114 Q CB 0.046 28.772 28.738 -0.019 0.000 0.905 114 Q HN 0.613 nan 8.270 nan 0.000 0.429 115 A N -0.327 122.461 122.820 -0.054 0.000 1.872 115 A HA -0.110 4.181 4.320 -0.049 0.000 0.214 115 A C 2.222 179.774 177.584 -0.053 0.000 1.187 115 A CA 1.472 53.476 52.037 -0.055 0.000 0.614 115 A CB -0.525 18.429 19.000 -0.077 0.000 0.826 115 A HN 0.404 nan 8.150 nan 0.000 0.442 116 S N -0.100 115.566 115.700 -0.058 0.000 2.356 116 S HA -0.124 4.317 4.470 -0.049 0.000 0.223 116 S C 1.743 176.309 174.600 -0.057 0.000 1.032 116 S CA 1.499 59.665 58.200 -0.056 0.000 1.005 116 S CB -0.375 62.792 63.200 -0.056 0.000 0.867 116 S HN 0.337 nan 8.310 nan 0.000 0.449 117 L N 1.703 122.892 121.223 -0.056 0.000 2.141 117 L HA 0.059 4.370 4.340 -0.049 0.000 0.209 117 L C 2.232 179.074 176.870 -0.046 0.000 1.094 117 L CA 1.500 56.306 54.840 -0.058 0.000 0.763 117 L CB -0.625 41.399 42.059 -0.058 0.000 0.908 117 L HN 0.212 nan 8.230 nan 0.000 0.437 118 K N -0.514 119.863 120.400 -0.039 0.000 2.147 118 K HA -0.104 4.187 4.320 -0.049 0.000 0.205 118 K C 0.976 177.558 176.600 -0.030 0.000 1.049 118 K CA 1.048 57.317 56.287 -0.030 0.000 0.936 118 K CB 0.074 32.560 32.500 -0.024 0.000 0.722 118 K HN 0.323 nan 8.250 nan 0.000 0.446 119 N N 1.525 120.203 118.700 -0.036 0.000 2.327 119 N HA 0.030 4.741 4.740 -0.049 0.000 0.231 119 N C -0.912 174.572 175.510 -0.043 0.000 1.130 119 N CA 0.204 53.233 53.050 -0.035 0.000 0.845 119 N CB 0.234 38.700 38.487 -0.036 0.000 1.073 119 N HN 0.243 nan 8.380 nan 0.000 0.496 120 N N -0.222 118.450 118.700 -0.047 0.000 2.681 120 N HA -0.190 4.521 4.740 -0.049 0.000 0.250 120 N C -0.488 174.974 175.510 -0.081 0.000 1.133 120 N CA 0.430 53.446 53.050 -0.057 0.000 0.732 120 N CB -1.191 37.269 38.487 -0.045 0.000 1.107 120 N HN 0.336 nan 8.380 nan 0.000 0.559 121 L N -0.139 121.034 121.223 -0.085 0.000 2.479 121 L HA 0.349 4.660 4.340 -0.049 0.000 0.249 121 L C 0.792 177.571 176.870 -0.153 0.000 1.178 121 L CA -0.143 54.631 54.840 -0.110 0.000 0.811 121 L CB 0.566 42.579 42.059 -0.076 0.000 1.187 121 L HN 0.064 nan 8.230 nan 0.000 0.480 122 K N 0.472 120.733 120.400 -0.233 0.000 2.345 122 K HA 0.686 4.977 4.320 -0.049 0.000 0.255 122 K C -1.033 175.506 176.600 -0.101 0.000 0.934 122 K CA -0.503 55.611 56.287 -0.288 0.000 0.801 122 K CB 2.174 34.240 32.500 -0.722 0.000 1.137 122 K HN 0.655 nan 8.250 nan 0.000 0.424 123 A N 1.904 124.714 122.820 -0.016 0.000 2.330 123 A HA 0.675 4.966 4.320 -0.049 0.000 0.329 123 A C -0.838 176.818 177.584 0.120 0.000 1.135 123 A CA -0.668 51.411 52.037 0.070 0.000 0.817 123 A CB 1.309 20.299 19.000 -0.018 0.000 1.269 123 A HN 0.421 nan 8.150 nan 0.000 0.469 124 V N 2.503 122.507 119.914 0.151 0.000 2.320 124 V HA 0.232 4.322 4.120 -0.049 0.000 0.268 124 V C -0.472 175.654 176.094 0.053 0.000 1.021 124 V CA -0.370 62.011 62.300 0.135 0.000 0.813 124 V CB 0.822 32.792 31.823 0.244 0.000 1.054 124 V HN 0.632 nan 8.190 nan 0.000 0.444 125 V N 2.926 122.845 119.914 0.009 0.000 2.498 125 V HA 0.341 4.431 4.120 -0.049 0.000 0.279 125 V C 0.438 176.607 176.094 0.125 0.000 1.048 125 V CA -0.221 62.031 62.300 -0.080 0.000 0.967 125 V CB 1.210 32.742 31.823 -0.485 0.000 0.988 125 V HN 0.836 nan 8.190 nan 0.000 0.473 126 C N 5.001 124.370 119.300 0.114 0.000 2.401 126 C HA 1.010 5.441 4.460 -0.049 0.000 0.356 126 C C -0.216 174.994 174.990 0.367 0.000 1.192 126 C CA -0.695 58.405 59.018 0.137 0.000 2.028 126 C CB 0.797 28.516 27.740 -0.034 0.000 2.344 126 C HN 0.965 nan 8.230 nan 0.000 0.525 127 F N -1.332 118.675 119.950 0.095 0.000 2.944 127 F HA 0.778 5.261 4.527 -0.073 0.000 0.324 127 F C -0.359 175.550 175.800 0.181 0.000 1.151 127 F CA -0.025 58.062 58.000 0.144 0.000 0.883 127 F CB 0.748 39.872 39.000 0.206 0.000 1.341 127 F HN 1.184 nan 8.300 nan 0.000 0.456 128 G N 0.427 109.423 108.800 0.327 0.000 2.350 128 G HA2 0.435 4.366 3.960 -0.049 0.000 0.305 128 G HA3 0.435 4.366 3.960 -0.049 0.000 0.305 128 G C -2.162 172.891 174.900 0.255 0.000 1.479 128 G CA -0.483 44.813 45.100 0.326 0.000 0.949 128 G HN 1.110 nan 8.290 nan 0.000 0.651 129 E N -0.197 120.182 120.200 0.297 0.000 2.280 129 E HA 0.719 5.040 4.350 -0.049 0.000 0.261 129 E C 0.475 177.180 176.600 0.173 0.000 1.088 129 E CA 0.031 56.555 56.400 0.206 0.000 0.915 129 E CB 1.544 31.352 29.700 0.180 0.000 1.141 129 E HN 1.011 nan 8.360 nan 0.000 0.433 130 S N 0.460 116.235 115.700 0.125 0.000 2.730 130 S HA 0.188 4.629 4.470 -0.049 0.000 0.284 130 S C 1.170 175.855 174.600 0.142 0.000 1.153 130 S CA -0.656 57.606 58.200 0.103 0.000 0.995 130 S CB 0.991 64.230 63.200 0.065 0.000 1.058 130 S HN 0.560 nan 8.310 nan 0.000 0.552 131 L N 0.905 122.209 121.223 0.134 0.000 2.042 131 L HA -0.069 4.241 4.340 -0.049 0.000 0.210 131 L C 2.614 179.530 176.870 0.078 0.000 1.076 131 L CA 2.298 57.228 54.840 0.150 0.000 0.749 131 L CB -0.910 41.217 42.059 0.113 0.000 0.893 131 L HN 1.014 nan 8.230 nan 0.000 0.432 132 E N -1.122 119.111 120.200 0.055 0.000 2.051 132 E HA -0.288 4.033 4.350 -0.049 0.000 0.192 132 E C 2.110 178.722 176.600 0.019 0.000 0.991 132 E CA 1.588 58.007 56.400 0.032 0.000 0.799 132 E CB -0.120 29.598 29.700 0.030 0.000 0.748 132 E HN 0.690 nan 8.360 nan 0.000 0.449 133 Q N -0.012 119.806 119.800 0.030 0.000 2.046 133 Q HA -0.157 4.154 4.340 -0.049 0.000 0.200 133 Q C 2.372 178.361 176.000 -0.019 0.000 0.975 133 Q CA 1.395 57.209 55.803 0.017 0.000 0.836 133 Q CB -0.161 28.602 28.738 0.043 0.000 0.896 133 Q HN 0.154 nan 8.270 nan 0.000 0.428 134 R N 1.175 121.650 120.500 -0.041 0.000 2.066 134 R HA -0.170 4.141 4.340 -0.049 0.000 0.232 134 R C 2.143 178.361 176.300 -0.137 0.000 1.131 134 R CA 1.533 57.538 56.100 -0.159 0.000 0.955 134 R CB -0.162 29.917 30.300 -0.368 0.000 0.851 134 R HN 0.283 nan 8.270 nan 0.000 0.432 135 E N -0.096 120.054 120.200 -0.083 0.000 2.448 135 E HA -0.213 4.108 4.350 -0.049 0.000 0.203 135 E C 0.402 176.975 176.600 -0.045 0.000 1.046 135 E CA 1.004 57.370 56.400 -0.056 0.000 0.871 135 E CB 0.228 29.921 29.700 -0.012 0.000 0.790 135 E HN 0.298 nan 8.360 nan 0.000 0.545 136 Q N 0.914 120.689 119.800 -0.043 0.000 2.141 136 Q HA 0.142 4.453 4.340 -0.049 0.000 0.248 136 Q C -0.901 175.075 176.000 -0.040 0.000 0.834 136 Q CA -0.293 55.491 55.803 -0.032 0.000 1.096 136 Q CB 0.533 29.261 28.738 -0.017 0.000 1.189 136 Q HN 0.261 nan 8.270 nan 0.000 0.471 137 N N 1.692 120.354 118.700 -0.063 0.000 2.560 137 N HA -0.208 4.503 4.740 -0.049 0.000 0.296 137 N C 0.012 175.493 175.510 -0.050 0.000 1.257 137 N CA 0.874 53.883 53.050 -0.068 0.000 0.717 137 N CB -0.265 38.188 38.487 -0.057 0.000 0.951 137 N HN 0.377 nan 8.380 nan 0.000 0.542 138 K N -1.032 119.338 120.400 -0.051 0.000 2.612 138 K HA -0.016 4.275 4.320 -0.049 0.000 0.199 138 K C 1.623 178.210 176.600 -0.021 0.000 1.520 138 K CA 0.619 56.889 56.287 -0.028 0.000 1.039 138 K CB 0.231 32.724 32.500 -0.012 0.000 1.286 138 K HN 0.478 nan 8.250 nan 0.000 0.622 139 T N 0.371 114.901 114.554 -0.040 0.000 2.653 139 T HA -0.180 4.141 4.350 -0.049 0.000 0.268 139 T C 1.777 176.469 174.700 -0.014 0.000 1.035 139 T CA 1.328 63.417 62.100 -0.018 0.000 1.154 139 T CB -0.228 68.605 68.868 -0.058 0.000 0.862 139 T HN 0.194 nan 8.240 nan 0.000 0.441 140 I N 0.821 121.371 120.570 -0.034 0.000 2.394 140 I HA -0.067 4.074 4.170 -0.049 0.000 0.251 140 I C 2.862 178.967 176.117 -0.020 0.000 1.136 140 I CA 1.683 62.965 61.300 -0.031 0.000 1.425 140 I CB -0.374 37.603 38.000 -0.037 0.000 1.079 140 I HN 0.521 nan 8.210 nan 0.000 0.425 141 E N 0.611 120.803 120.200 -0.014 0.000 2.072 141 E HA -0.163 4.158 4.350 -0.049 0.000 0.190 141 E C 2.292 178.894 176.600 0.002 0.000 0.982 141 E CA 1.166 57.560 56.400 -0.010 0.000 0.803 141 E CB 0.262 29.957 29.700 -0.009 0.000 0.755 141 E HN 0.240 nan 8.360 nan 0.000 0.453 142 V N 1.728 121.655 119.914 0.022 0.000 2.244 142 V HA -0.259 3.832 4.120 -0.049 0.000 0.244 142 V C 2.478 178.610 176.094 0.064 0.000 1.042 142 V CA 1.240 63.571 62.300 0.052 0.000 1.006 142 V CB -0.422 31.450 31.823 0.082 0.000 0.641 142 V HN 0.360 nan 8.190 nan 0.000 0.446 143 I N 0.475 121.094 120.570 0.081 0.000 2.113 143 I HA -0.313 3.828 4.170 -0.049 0.000 0.242 143 I C 2.571 178.665 176.117 -0.038 0.000 1.064 143 I CA 2.341 63.701 61.300 0.099 0.000 1.320 143 I CB -1.789 36.257 38.000 0.076 0.000 1.028 143 I HN 0.356 nan 8.210 nan 0.000 0.406 144 T N 0.813 115.338 114.554 -0.049 0.000 2.720 144 T HA -0.244 4.077 4.350 -0.049 0.000 0.268 144 T C 1.973 176.607 174.700 -0.110 0.000 1.037 144 T CA 1.851 63.897 62.100 -0.091 0.000 1.144 144 T CB -0.171 68.659 68.868 -0.063 0.000 0.864 144 T HN 0.360 nan 8.240 nan 0.000 0.444 145 K N 0.920 121.283 120.400 -0.062 0.000 1.985 145 K HA -0.168 4.123 4.320 -0.049 0.000 0.210 145 K C 2.366 178.924 176.600 -0.070 0.000 1.047 145 K CA 1.541 57.798 56.287 -0.050 0.000 0.932 145 K CB -0.218 32.277 32.500 -0.007 0.000 0.716 145 K HN 0.381 nan 8.250 nan 0.000 0.439 146 Q N 0.159 119.934 119.800 -0.042 0.000 2.181 146 Q HA -0.145 4.166 4.340 -0.049 0.000 0.205 146 Q C 2.151 178.021 176.000 -0.216 0.000 0.980 146 Q CA 1.620 57.408 55.803 -0.025 0.000 0.862 146 Q CB 0.023 28.816 28.738 0.092 0.000 0.905 146 Q HN 0.215 nan 8.270 nan 0.000 0.429 147 V N 0.921 120.574 119.914 -0.435 0.000 2.379 147 V HA -0.168 3.923 4.120 -0.049 0.000 0.243 147 V C 1.923 177.610 176.094 -0.678 0.000 1.035 147 V CA 1.397 63.254 62.300 -0.738 0.000 1.035 147 V CB -0.296 31.170 31.823 -0.595 0.000 0.673 147 V HN 0.245 nan 8.190 nan 0.000 0.457 148 K N 0.604 120.782 120.400 -0.370 0.000 2.360 148 K HA -0.081 4.210 4.320 -0.049 0.000 0.201 148 K C 2.170 178.625 176.600 -0.242 0.000 1.046 148 K CA 1.172 57.296 56.287 -0.272 0.000 0.945 148 K CB -0.318 32.088 32.500 -0.156 0.000 0.750 148 K HN 0.473 nan 8.250 nan 0.000 0.464 149 A N 1.208 123.897 122.820 -0.217 0.000 1.972 149 A HA -0.161 4.130 4.320 -0.049 0.000 0.219 149 A C 1.767 179.357 177.584 0.010 0.000 1.169 149 A CA 1.611 53.613 52.037 -0.058 0.000 0.635 149 A CB -0.363 18.674 19.000 0.062 0.000 0.810 149 A HN 0.500 nan 8.150 nan 0.000 0.446 150 F N -4.572 115.336 119.950 -0.070 0.000 2.754 150 F HA 0.294 4.791 4.527 -0.049 0.000 0.316 150 F C 1.469 177.232 175.800 -0.061 0.000 0.959 150 F CA 0.331 58.294 58.000 -0.060 0.000 1.148 150 F CB -0.191 38.775 39.000 -0.057 0.000 0.951 150 F HN -0.085 nan 8.300 nan 0.000 0.625 151 V N 3.341 122.729 119.914 -0.876 0.000 2.311 151 V HA -0.419 3.672 4.120 -0.049 0.000 0.256 151 V C 2.338 178.362 176.094 -0.117 0.000 1.077 151 V CA 3.173 65.208 62.300 -0.441 0.000 1.067 151 V CB -0.766 30.773 31.823 -0.475 0.000 0.659 151 V HN 0.680 nan 8.190 nan 0.000 0.451 152 D N -0.410 119.930 120.400 -0.100 0.000 2.228 152 D HA -0.246 4.365 4.640 -0.049 0.000 0.203 152 D C 1.847 178.143 176.300 -0.006 0.000 0.988 152 D CA 1.909 55.896 54.000 -0.022 0.000 0.864 152 D CB -0.848 39.936 40.800 -0.027 0.000 0.928 152 D HN 0.545 nan 8.370 nan 0.000 0.469 153 L N -0.146 121.074 121.223 -0.004 0.000 2.275 153 L HA 0.021 4.332 4.340 -0.049 0.000 0.215 153 L C 1.100 177.932 176.870 -0.065 0.000 1.119 153 L CA 0.185 55.019 54.840 -0.010 0.000 0.790 153 L CB -0.464 41.608 42.059 0.022 0.000 0.919 153 L HN 0.032 nan 8.230 nan 0.000 0.443 154 I N 1.211 121.698 120.570 -0.138 0.000 2.710 154 I HA -0.126 4.014 4.170 -0.049 0.000 0.286 154 I C 0.795 176.713 176.117 -0.331 0.000 1.181 154 I CA 0.412 61.489 61.300 -0.372 0.000 1.430 154 I CB 0.560 38.085 38.000 -0.790 0.000 1.367 154 I HN 0.218 nan 8.210 nan 0.000 0.577 155 D N 2.505 122.741 120.400 -0.274 0.000 2.403 155 D HA -0.024 4.587 4.640 -0.049 0.000 0.280 155 D C 0.405 176.693 176.300 -0.019 0.000 1.091 155 D CA -0.142 53.815 54.000 -0.072 0.000 0.884 155 D CB 0.192 40.974 40.800 -0.031 0.000 1.427 155 D HN 0.353 nan 8.370 nan 0.000 0.504 156 N N 0.473 119.099 118.700 -0.123 0.000 2.626 156 N HA 0.119 4.830 4.740 -0.049 0.000 0.249 156 N C -1.062 174.393 175.510 -0.092 0.000 1.021 156 N CA -0.625 52.414 53.050 -0.018 0.000 0.886 156 N CB 0.362 38.834 38.487 -0.026 0.000 1.149 156 N HN -0.053 nan 8.380 nan 0.000 0.517 157 F N 1.071 121.023 119.950 0.004 0.000 2.708 157 F HA 0.072 4.568 4.527 -0.052 0.000 0.299 157 F C 1.263 177.065 175.800 0.004 0.000 1.289 157 F CA 0.257 58.261 58.000 0.007 0.000 1.444 157 F CB 0.174 39.178 39.000 0.006 0.000 1.086 157 F HN 0.394 nan 8.300 nan 0.000 0.528 158 D N -1.389 119.052 120.400 0.068 0.000 2.473 158 D HA 0.049 4.659 4.640 -0.049 0.000 0.230 158 D C 1.078 177.379 176.300 0.002 0.000 1.097 158 D CA 0.408 54.438 54.000 0.050 0.000 0.861 158 D CB -0.006 40.830 40.800 0.059 0.000 1.114 158 D HN 0.350 nan 8.370 nan 0.000 0.500 159 N N -0.088 118.584 118.700 -0.047 0.000 2.280 159 N HA 0.086 4.797 4.740 -0.049 0.000 0.192 159 N C -0.389 175.063 175.510 -0.096 0.000 1.109 159 N CA 0.036 53.034 53.050 -0.086 0.000 0.855 159 N CB 1.819 40.243 38.487 -0.104 0.000 0.974 159 N HN -0.166 nan 8.380 nan 0.000 0.482 160 V N 1.946 121.807 119.914 -0.090 0.000 2.525 160 V HA 0.369 4.459 4.120 -0.049 0.000 0.299 160 V C -1.094 174.980 176.094 -0.033 0.000 1.034 160 V CA -0.715 61.548 62.300 -0.061 0.000 0.863 160 V CB 1.741 33.516 31.823 -0.081 0.000 0.999 160 V HN -0.002 nan 8.190 nan 0.000 0.423 161 I N 5.915 126.459 120.570 -0.043 0.000 2.382 161 I HA 0.413 4.553 4.170 -0.049 0.000 0.285 161 I C 0.045 176.209 176.117 0.078 0.000 1.007 161 I CA -0.166 61.086 61.300 -0.080 0.000 1.142 161 I CB 1.453 39.180 38.000 -0.456 0.000 1.289 161 I HN 0.373 nan 8.210 nan 0.000 0.453 162 L N 6.173 127.514 121.223 0.197 0.000 2.426 162 L HA 0.487 4.798 4.340 -0.049 0.000 0.271 162 L C -0.311 176.744 176.870 0.307 0.000 1.169 162 L CA -0.559 54.502 54.840 0.369 0.000 0.836 162 L CB 0.308 42.659 42.059 0.488 0.000 1.112 162 L HN 0.240 nan 8.230 nan 0.000 0.465 163 V N 2.275 122.345 119.914 0.260 0.000 2.525 163 V HA 0.257 4.348 4.120 -0.049 0.000 0.299 163 V C -0.788 175.114 176.094 -0.321 0.000 1.034 163 V CA -0.695 61.635 62.300 0.050 0.000 0.863 163 V CB 1.595 33.434 31.823 0.027 0.000 0.999 163 V HN 0.458 nan 8.190 nan 0.000 0.423 164 Y N 3.679 123.727 120.300 -0.421 0.000 2.310 164 Y HA 0.592 5.150 4.550 0.014 0.000 0.326 164 Y C 0.162 175.772 175.900 -0.483 0.000 1.151 164 Y CA -1.188 56.522 58.100 -0.649 0.000 1.195 164 Y CB 1.408 39.565 38.460 -0.505 0.000 1.210 164 Y HN 0.716 nan 8.280 nan 0.000 0.483 165 E N 7.692 127.284 120.200 -1.012 0.000 2.279 165 E HA 0.219 4.540 4.350 -0.049 0.000 0.252 165 E C -2.690 173.222 176.600 -1.146 0.000 0.894 165 E CA -2.216 53.596 56.400 -0.981 0.000 0.785 165 E CB 1.536 30.863 29.700 -0.621 0.000 1.237 165 E HN 0.418 nan 8.360 nan 0.000 0.418 166 P HA 0.028 nan 4.420 nan 0.000 0.241 166 P C 0.701 177.497 177.300 -0.840 0.000 1.760 166 P CA 0.084 62.610 63.100 -0.957 0.000 1.081 166 P CB -0.009 31.115 31.700 -0.959 0.000 1.975 167 L N 0.867 121.758 121.223 -0.553 0.000 2.127 167 L HA -0.130 4.181 4.340 -0.049 0.000 0.211 167 L C 2.571 179.264 176.870 -0.295 0.000 1.089 167 L CA 1.386 55.925 54.840 -0.503 0.000 0.757 167 L CB -1.211 40.632 42.059 -0.360 0.000 0.899 167 L HN 0.375 nan 8.230 nan 0.000 0.434 168 W N 0.627 121.829 121.300 -0.164 0.000 2.387 168 W HA -0.062 4.576 4.660 -0.037 0.000 0.272 168 W C 1.856 178.325 176.519 -0.084 0.000 1.224 168 W CA 0.815 58.107 57.345 -0.088 0.000 1.210 168 W CB -0.771 28.669 29.460 -0.033 0.000 1.125 168 W HN 0.146 nan 8.180 nan 0.000 0.572 169 A N 1.580 123.966 122.820 -0.723 0.000 1.909 169 A HA 0.169 4.460 4.320 -0.049 0.000 0.210 169 A C 1.259 178.615 177.584 -0.380 0.000 1.273 169 A CA -0.091 51.572 52.037 -0.624 0.000 0.654 169 A CB -1.004 17.400 19.000 -0.993 0.000 0.945 169 A HN 0.088 nan 8.150 nan 0.000 0.471 170 I N 1.237 121.531 120.570 -0.461 0.000 3.311 170 I HA -0.025 4.116 4.170 -0.049 0.000 0.304 170 I C 1.484 177.472 176.117 -0.216 0.000 1.245 170 I CA 1.271 62.363 61.300 -0.347 0.000 1.369 170 I CB -0.754 36.941 38.000 -0.508 0.000 1.433 170 I HN 0.696 nan 8.210 nan 0.000 0.525 171 G N 4.532 113.255 108.800 -0.129 0.000 3.047 171 G HA2 -0.320 3.611 3.960 -0.049 0.000 0.203 171 G HA3 -0.320 3.611 3.960 -0.049 0.000 0.203 171 G C 0.878 175.750 174.900 -0.047 0.000 1.444 171 G CA 0.084 45.147 45.100 -0.061 0.000 1.020 171 G HN 0.652 nan 8.290 nan 0.000 0.563 172 T N 1.239 115.762 114.554 -0.051 0.000 3.723 172 T HA 0.325 4.646 4.350 -0.049 0.000 0.266 172 T C 2.310 177.001 174.700 -0.015 0.000 1.209 172 T CA 1.527 63.618 62.100 -0.016 0.000 0.988 172 T CB -1.240 67.637 68.868 0.015 0.000 0.962 172 T HN 2.476 nan 8.240 nan 0.000 0.587 173 G N 0.584 109.367 108.800 -0.028 0.000 2.309 173 G HA2 -0.324 3.607 3.960 -0.049 0.000 0.286 173 G HA3 -0.324 3.607 3.960 -0.049 0.000 0.286 173 G C 0.188 175.075 174.900 -0.022 0.000 1.002 173 G CA 1.034 46.121 45.100 -0.021 0.000 0.786 173 G HN 0.686 nan 8.290 nan 0.000 0.511 174 K N -1.051 119.322 120.400 -0.046 0.000 2.502 174 K HA 0.772 5.063 4.320 -0.049 0.000 0.256 174 K C -0.183 176.354 176.600 -0.105 0.000 1.053 174 K CA 0.057 56.318 56.287 -0.043 0.000 1.002 174 K CB 1.133 33.627 32.500 -0.010 0.000 1.384 174 K HN 0.236 nan 8.250 nan 0.000 0.537 175 T N -0.179 114.301 114.554 -0.123 0.000 4.445 175 T HA 0.232 4.553 4.350 -0.049 0.000 0.365 175 T C -0.842 173.800 174.700 -0.096 0.000 0.885 175 T CA -0.927 61.090 62.100 -0.138 0.000 0.987 175 T CB 0.818 69.649 68.868 -0.060 0.000 1.150 175 T HN 0.668 nan 8.240 nan 0.000 0.464 176 A N 3.220 125.925 122.820 -0.191 0.000 2.565 176 A HA 0.533 4.823 4.320 -0.049 0.000 0.237 176 A C 1.100 178.729 177.584 0.074 0.000 1.053 176 A CA 0.286 52.343 52.037 0.033 0.000 0.755 176 A CB -0.221 18.837 19.000 0.097 0.000 0.980 176 A HN 1.212 nan 8.150 nan 0.000 0.506 177 T N 0.844 115.470 114.554 0.120 0.000 2.849 177 T HA 0.440 4.760 4.350 -0.049 0.000 0.284 177 T C -1.888 172.820 174.700 0.014 0.000 1.004 177 T CA -1.320 60.810 62.100 0.051 0.000 1.021 177 T CB 0.810 69.719 68.868 0.067 0.000 1.013 177 T HN 0.332 nan 8.240 nan 0.000 0.527 178 P HA -0.091 nan 4.420 nan 0.000 0.215 178 P C 1.283 178.590 177.300 0.013 0.000 1.157 178 P CA 1.091 64.154 63.100 -0.061 0.000 0.868 178 P CB 0.020 31.688 31.700 -0.053 0.000 0.788 179 E N -0.470 119.751 120.200 0.034 0.000 2.118 179 E HA -0.205 4.116 4.350 -0.049 0.000 0.195 179 E C 2.144 178.799 176.600 0.092 0.000 0.992 179 E CA 1.267 57.701 56.400 0.055 0.000 0.804 179 E CB -0.865 28.862 29.700 0.046 0.000 0.741 179 E HN 0.412 nan 8.360 nan 0.000 0.458 180 Q N -0.098 119.775 119.800 0.122 0.000 2.016 180 Q HA -0.045 4.266 4.340 -0.049 0.000 0.200 180 Q C 2.311 178.455 176.000 0.240 0.000 0.978 180 Q CA 1.293 57.205 55.803 0.181 0.000 0.833 180 Q CB -0.272 28.622 28.738 0.260 0.000 0.895 180 Q HN 0.333 nan 8.270 nan 0.000 0.427 181 A N 1.092 124.073 122.820 0.269 0.000 1.917 181 A HA -0.338 3.953 4.320 -0.049 0.000 0.219 181 A C 2.061 179.897 177.584 0.421 0.000 1.182 181 A CA 2.023 54.297 52.037 0.395 0.000 0.633 181 A CB -0.782 18.353 19.000 0.225 0.000 0.819 181 A HN 0.356 nan 8.150 nan 0.000 0.448 182 Q N -0.019 119.948 119.800 0.279 0.000 2.077 182 Q HA -0.179 4.132 4.340 -0.049 0.000 0.206 182 Q C 1.850 177.973 176.000 0.204 0.000 0.989 182 Q CA 2.140 58.084 55.803 0.235 0.000 0.853 182 Q CB -0.636 28.172 28.738 0.117 0.000 0.907 182 Q HN 0.647 nan 8.270 nan 0.000 0.418 183 L N -0.772 120.535 121.223 0.140 0.000 1.944 183 L HA -0.245 4.066 4.340 -0.049 0.000 0.218 183 L C 2.282 179.182 176.870 0.051 0.000 1.075 183 L CA 1.814 56.703 54.840 0.082 0.000 0.767 183 L CB -0.634 41.459 42.059 0.057 0.000 0.890 183 L HN 0.215 nan 8.230 nan 0.000 0.434 184 V N -0.502 119.413 119.914 0.002 0.000 2.313 184 V HA -0.417 3.674 4.120 -0.049 0.000 0.253 184 V C 2.477 178.470 176.094 -0.169 0.000 1.070 184 V CA 2.088 64.275 62.300 -0.190 0.000 1.057 184 V CB -1.060 30.454 31.823 -0.515 0.000 0.653 184 V HN 0.516 nan 8.190 nan 0.000 0.450 185 H N -0.100 118.982 119.070 0.021 0.000 2.387 185 H HA -0.147 4.385 4.556 -0.039 0.000 0.299 185 H C 2.418 177.780 175.328 0.057 0.000 1.090 185 H CA 1.959 58.051 56.048 0.073 0.000 1.332 185 H CB -0.011 29.827 29.762 0.127 0.000 1.386 185 H HN 0.423 nan 8.280 nan 0.000 0.516 186 K N 0.695 121.189 120.400 0.156 0.000 2.217 186 K HA -0.132 4.159 4.320 -0.049 0.000 0.202 186 K C 1.946 178.577 176.600 0.051 0.000 1.051 186 K CA 0.890 57.232 56.287 0.093 0.000 0.952 186 K CB 0.336 32.876 32.500 0.068 0.000 0.736 186 K HN 0.045 nan 8.250 nan 0.000 0.453 187 E N 0.830 121.045 120.200 0.026 0.000 2.076 187 E HA -0.054 4.267 4.350 -0.049 0.000 0.190 187 E C 1.694 178.298 176.600 0.006 0.000 0.979 187 E CA 0.922 57.321 56.400 -0.002 0.000 0.807 187 E CB -0.001 29.680 29.700 -0.032 0.000 0.761 187 E HN 0.273 nan 8.360 nan 0.000 0.454 188 I N 0.144 120.730 120.570 0.026 0.000 2.163 188 I HA -0.302 3.839 4.170 -0.049 0.000 0.243 188 I C 2.611 178.768 176.117 0.067 0.000 1.085 188 I CA 1.312 62.654 61.300 0.070 0.000 1.347 188 I CB -0.302 37.805 38.000 0.179 0.000 1.044 188 I HN 0.060 nan 8.210 nan 0.000 0.408 189 R N 1.422 121.976 120.500 0.089 0.000 2.097 189 R HA -0.276 4.035 4.340 -0.049 0.000 0.236 189 R C 2.396 178.709 176.300 0.023 0.000 1.135 189 R CA 2.244 58.386 56.100 0.070 0.000 0.934 189 R CB -0.274 30.071 30.300 0.074 0.000 0.846 189 R HN 0.207 nan 8.270 nan 0.000 0.431 190 K N 0.442 120.849 120.400 0.012 0.000 2.059 190 K HA -0.198 4.093 4.320 -0.049 0.000 0.212 190 K C 1.981 178.566 176.600 -0.025 0.000 1.050 190 K CA 2.252 58.533 56.287 -0.010 0.000 0.927 190 K CB -0.252 32.243 32.500 -0.010 0.000 0.714 190 K HN 0.292 nan 8.250 nan 0.000 0.447 191 I N 0.700 121.252 120.570 -0.029 0.000 2.361 191 I HA -0.248 3.893 4.170 -0.049 0.000 0.251 191 I C 2.226 178.310 176.117 -0.055 0.000 1.133 191 I CA 0.794 62.062 61.300 -0.053 0.000 1.413 191 I CB -0.282 37.670 38.000 -0.080 0.000 1.073 191 I HN 0.034 nan 8.210 nan 0.000 0.424 192 V N 1.175 121.071 119.914 -0.030 0.000 2.358 192 V HA -0.290 3.801 4.120 -0.049 0.000 0.246 192 V C 2.607 178.670 176.094 -0.052 0.000 1.047 192 V CA 1.953 64.246 62.300 -0.011 0.000 1.035 192 V CB -0.651 31.198 31.823 0.042 0.000 0.658 192 V HN 0.423 nan 8.190 nan 0.000 0.452 193 K N 0.032 120.396 120.400 -0.060 0.000 2.002 193 K HA -0.233 4.058 4.320 -0.049 0.000 0.209 193 K C 1.873 178.432 176.600 -0.069 0.000 1.048 193 K CA 1.973 58.212 56.287 -0.080 0.000 0.930 193 K CB -0.350 32.114 32.500 -0.060 0.000 0.714 193 K HN 0.424 nan 8.250 nan 0.000 0.438 194 D N -0.075 120.293 120.400 -0.053 0.000 2.271 194 D HA -0.135 4.476 4.640 -0.049 0.000 0.207 194 D C 1.383 177.654 176.300 -0.047 0.000 0.983 194 D CA 1.753 55.724 54.000 -0.048 0.000 0.878 194 D CB 0.098 40.871 40.800 -0.044 0.000 0.920 194 D HN 0.520 nan 8.370 nan 0.000 0.479 195 T N -4.272 110.253 114.554 -0.049 0.000 3.170 195 T HA 0.228 4.549 4.350 -0.049 0.000 0.288 195 T C 1.212 175.899 174.700 -0.022 0.000 0.992 195 T CA -0.343 61.734 62.100 -0.038 0.000 0.909 195 T CB -0.295 68.545 68.868 -0.046 0.000 1.133 195 T HN 0.085 nan 8.240 nan 0.000 0.530 196 C N 0.296 119.564 119.300 -0.053 0.000 4.272 196 C HA 0.758 5.189 4.460 -0.049 0.000 0.504 196 C C 1.290 176.177 174.990 -0.172 0.000 1.555 196 C CA -0.075 58.891 59.018 -0.086 0.000 2.276 196 C CB 0.121 27.787 27.740 -0.123 0.000 3.414 196 C HN 1.070 nan 8.230 nan 0.000 0.636 197 G N 1.368 110.080 108.800 -0.147 0.000 2.650 197 G HA2 -0.060 3.870 3.960 -0.049 0.000 0.686 197 G HA3 -0.060 3.870 3.960 -0.049 0.000 0.686 197 G C 0.014 174.815 174.900 -0.166 0.000 1.205 197 G CA -0.051 44.966 45.100 -0.139 0.000 0.781 197 G HN 0.334 nan 8.290 nan 0.000 0.648 198 E N 0.769 120.898 120.200 -0.117 0.000 2.070 198 E HA -0.244 4.077 4.350 -0.049 0.000 0.197 198 E C 2.410 178.930 176.600 -0.134 0.000 1.004 198 E CA 1.824 58.161 56.400 -0.105 0.000 0.805 198 E CB -0.054 29.602 29.700 -0.072 0.000 0.744 198 E HN 0.607 nan 8.360 nan 0.000 0.451 199 K N 0.909 121.224 120.400 -0.142 0.000 1.987 199 K HA -0.238 4.053 4.320 -0.049 0.000 0.216 199 K C 2.255 178.713 176.600 -0.236 0.000 1.051 199 K CA 1.845 58.044 56.287 -0.148 0.000 0.942 199 K CB -0.242 32.184 32.500 -0.124 0.000 0.722 199 K HN -0.035 nan 8.250 nan 0.000 0.444 200 Q N 0.417 119.960 119.800 -0.428 0.000 2.062 200 Q HA -0.214 4.097 4.340 -0.049 0.000 0.209 200 Q C 2.169 177.827 176.000 -0.571 0.000 0.996 200 Q CA 2.201 57.454 55.803 -0.916 0.000 0.859 200 Q CB -0.855 26.845 28.738 -1.730 0.000 0.920 200 Q HN 0.432 nan 8.270 nan 0.000 0.415 201 A N 1.093 123.689 122.820 -0.374 0.000 1.859 201 A HA -0.266 4.024 4.320 -0.049 0.000 0.217 201 A C 1.726 179.265 177.584 -0.074 0.000 1.198 201 A CA 1.993 53.935 52.037 -0.158 0.000 0.629 201 A CB -1.041 17.891 19.000 -0.113 0.000 0.830 201 A HN 0.571 nan 8.150 nan 0.000 0.446 202 N N -0.068 118.583 118.700 -0.080 0.000 2.626 202 N HA -0.093 4.617 4.740 -0.049 0.000 0.193 202 N C 1.360 176.851 175.510 -0.031 0.000 1.213 202 N CA 0.849 53.873 53.050 -0.044 0.000 0.914 202 N CB -0.039 38.420 38.487 -0.047 0.000 0.994 202 N HN 0.877 nan 8.380 nan 0.000 0.447 203 Q N -0.277 119.508 119.800 -0.025 0.000 2.245 203 Q HA 0.226 4.537 4.340 -0.049 0.000 0.236 203 Q C 0.615 176.659 176.000 0.073 0.000 0.842 203 Q CA -0.184 55.627 55.803 0.013 0.000 0.945 203 Q CB 0.519 29.265 28.738 0.014 0.000 1.122 203 Q HN 0.230 nan 8.270 nan 0.000 0.506 204 I N 2.338 122.978 120.570 0.116 0.000 2.638 204 I HA 0.235 4.376 4.170 -0.049 0.000 0.286 204 I C -0.564 175.622 176.117 0.114 0.000 1.088 204 I CA -0.720 60.685 61.300 0.176 0.000 1.397 204 I CB 0.819 38.996 38.000 0.296 0.000 1.414 204 I HN 0.119 nan 8.210 nan 0.000 0.566 205 R N 6.875 127.430 120.500 0.091 0.000 2.598 205 R HA 0.648 4.959 4.340 -0.049 0.000 0.279 205 R C -1.101 175.284 176.300 0.142 0.000 0.984 205 R CA -0.338 55.817 56.100 0.091 0.000 0.999 205 R CB 1.228 31.564 30.300 0.060 0.000 1.114 205 R HN 0.514 nan 8.270 nan 0.000 0.493 206 I N 3.863 124.547 120.570 0.190 0.000 2.493 206 I HA 0.236 4.377 4.170 -0.049 0.000 0.279 206 I C -0.524 175.789 176.117 0.326 0.000 1.045 206 I CA -0.521 60.959 61.300 0.301 0.000 1.106 206 I CB 0.858 39.110 38.000 0.421 0.000 1.216 206 I HN 0.281 nan 8.210 nan 0.000 0.459 207 L N 3.721 125.133 121.223 0.315 0.000 2.472 207 L HA 0.151 4.462 4.340 -0.049 0.000 0.260 207 L C 1.212 178.381 176.870 0.499 0.000 1.209 207 L CA -0.250 54.787 54.840 0.327 0.000 0.817 207 L CB 0.242 42.497 42.059 0.327 0.000 1.106 207 L HN 0.520 nan 8.230 nan 0.000 0.479 208 Y N 1.582 122.108 120.300 0.377 0.000 2.153 208 Y HA 0.006 4.520 4.550 -0.060 0.000 0.289 208 Y C 1.733 177.745 175.900 0.187 0.000 1.127 208 Y CA 1.112 59.467 58.100 0.424 0.000 1.131 208 Y CB -0.457 38.252 38.460 0.416 0.000 0.995 208 Y HN 0.787 nan 8.280 nan 0.000 0.505 209 G N -0.606 108.057 108.800 -0.229 0.000 2.212 209 G HA2 -0.277 3.654 3.960 -0.049 0.000 0.266 209 G HA3 -0.277 3.654 3.960 -0.049 0.000 0.266 209 G C 0.831 175.271 174.900 -0.767 0.000 0.978 209 G CA 0.559 45.389 45.100 -0.449 0.000 0.632 209 G HN 0.918 nan 8.290 nan 0.000 0.537 210 G N -0.418 107.490 108.800 -1.487 0.000 2.543 210 G HA2 0.515 4.446 3.960 -0.049 0.000 0.267 210 G HA3 0.515 4.446 3.960 -0.049 0.000 0.267 210 G C 0.262 174.953 174.900 -0.347 0.000 1.406 210 G CA 0.547 45.068 45.100 -0.965 0.000 1.048 210 G HN 0.746 nan 8.290 nan 0.000 0.548 211 S N -0.568 115.062 115.700 -0.116 0.000 2.443 211 S HA 0.351 4.792 4.470 -0.049 0.000 0.284 211 S C 0.024 174.649 174.600 0.041 0.000 1.206 211 S CA -0.309 57.871 58.200 -0.033 0.000 1.074 211 S CB 0.430 63.604 63.200 -0.043 0.000 0.963 211 S HN 0.387 nan 8.310 nan 0.000 0.501 212 V N 5.494 125.400 119.914 -0.013 0.000 2.513 212 V HA 0.581 4.672 4.120 -0.049 0.000 0.299 212 V C -0.151 175.879 176.094 -0.107 0.000 1.035 212 V CA -0.873 61.358 62.300 -0.114 0.000 0.889 212 V CB 1.642 33.286 31.823 -0.298 0.000 0.988 212 V HN 0.994 nan 8.190 nan 0.000 0.440 213 N N 0.488 119.109 118.700 -0.133 0.000 2.853 213 N HA 0.285 4.996 4.740 -0.049 0.000 0.258 213 N C 0.689 176.142 175.510 -0.096 0.000 1.444 213 N CA -0.205 52.800 53.050 -0.075 0.000 0.837 213 N CB 0.934 39.399 38.487 -0.037 0.000 1.489 213 N HN 0.480 nan 8.380 nan 0.000 0.529 214 T N -3.435 111.088 114.554 -0.051 0.000 2.969 214 T HA -0.123 4.198 4.350 -0.049 0.000 0.271 214 T C 0.457 175.123 174.700 -0.058 0.000 1.127 214 T CA 1.242 63.310 62.100 -0.053 0.000 1.102 214 T CB -0.337 68.518 68.868 -0.022 0.000 0.855 214 T HN 0.517 nan 8.240 nan 0.000 0.536 215 E N 1.452 121.618 120.200 -0.057 0.000 2.447 215 E HA 0.105 4.426 4.350 -0.049 0.000 0.204 215 E C 1.411 177.975 176.600 -0.060 0.000 0.977 215 E CA 0.553 56.924 56.400 -0.049 0.000 0.950 215 E CB -0.001 29.679 29.700 -0.034 0.000 0.975 215 E HN 0.876 nan 8.360 nan 0.000 0.496 216 N N 0.061 118.710 118.700 -0.085 0.000 2.197 216 N HA -0.059 4.652 4.740 -0.049 0.000 0.201 216 N C 1.813 177.247 175.510 -0.126 0.000 1.148 216 N CA 0.578 53.572 53.050 -0.093 0.000 0.883 216 N CB -0.887 37.546 38.487 -0.091 0.000 1.012 216 N HN 0.134 nan 8.380 nan 0.000 0.507 217 C N -0.748 118.444 119.300 -0.181 0.000 2.385 217 C HA -0.110 4.321 4.460 -0.049 0.000 0.275 217 C C 2.529 177.517 174.990 -0.003 0.000 1.207 217 C CA 0.899 59.779 59.018 -0.230 0.000 1.760 217 C CB -1.491 26.081 27.740 -0.279 0.000 2.051 217 C HN 0.402 nan 8.230 nan 0.000 0.467 218 S N 2.042 117.728 115.700 -0.024 0.000 2.365 218 S HA -0.203 4.238 4.470 -0.049 0.000 0.221 218 S C 2.113 176.706 174.600 -0.010 0.000 1.037 218 S CA 2.238 60.431 58.200 -0.012 0.000 1.060 218 S CB -0.750 62.433 63.200 -0.027 0.000 0.974 218 S HN 0.831 nan 8.310 nan 0.000 0.427 219 S N 1.792 117.474 115.700 -0.029 0.000 2.413 219 S HA -0.163 4.278 4.470 -0.049 0.000 0.237 219 S C 1.705 176.282 174.600 -0.039 0.000 1.044 219 S CA 1.432 59.611 58.200 -0.036 0.000 1.024 219 S CB -0.583 62.586 63.200 -0.052 0.000 0.829 219 S HN 0.366 nan 8.310 nan 0.000 0.475 220 L N -0.351 120.855 121.223 -0.029 0.000 2.185 220 L HA 0.187 4.498 4.340 -0.049 0.000 0.198 220 L C 2.301 179.188 176.870 0.028 0.000 1.079 220 L CA 0.327 55.151 54.840 -0.026 0.000 0.780 220 L CB -0.581 41.450 42.059 -0.047 0.000 0.955 220 L HN 0.168 nan 8.230 nan 0.000 0.462 221 I N 0.605 121.241 120.570 0.110 0.000 2.185 221 I HA -0.384 3.757 4.170 -0.049 0.000 0.246 221 I C 2.683 178.753 176.117 -0.078 0.000 1.088 221 I CA 1.685 62.928 61.300 -0.094 0.000 1.347 221 I CB -0.382 37.489 38.000 -0.214 0.000 1.041 221 I HN 0.353 nan 8.210 nan 0.000 0.415 222 Q N 0.086 119.866 119.800 -0.033 0.000 2.152 222 Q HA -0.221 4.090 4.340 -0.049 0.000 0.206 222 Q C 0.583 176.592 176.000 0.016 0.000 0.985 222 Q CA 1.021 56.822 55.803 -0.003 0.000 0.863 222 Q CB -0.101 28.634 28.738 -0.005 0.000 0.904 222 Q HN 0.501 nan 8.270 nan 0.000 0.422 223 Q N 1.046 120.847 119.800 0.002 0.000 2.304 223 Q HA -0.128 4.183 4.340 -0.049 0.000 0.301 223 Q C 0.614 176.627 176.000 0.021 0.000 1.063 223 Q CA 0.877 56.685 55.803 0.007 0.000 0.947 223 Q CB 0.660 29.393 28.738 -0.007 0.000 1.201 223 Q HN 0.566 nan 8.270 nan 0.000 0.389 224 E N 1.019 121.237 120.200 0.030 0.000 2.516 224 E HA -0.107 4.214 4.350 -0.049 0.000 0.199 224 E C -0.329 176.288 176.600 0.028 0.000 1.069 224 E CA 0.595 57.017 56.400 0.036 0.000 0.876 224 E CB 0.321 30.038 29.700 0.029 0.000 0.843 224 E HN 0.387 nan 8.360 nan 0.000 0.530 225 D N 0.753 121.161 120.400 0.013 0.000 2.535 225 D HA 0.268 4.878 4.640 -0.049 0.000 0.229 225 D C -0.246 175.975 176.300 -0.132 0.000 1.238 225 D CA -0.090 53.920 54.000 0.016 0.000 0.824 225 D CB 0.723 41.580 40.800 0.096 0.000 1.045 225 D HN 0.207 nan 8.370 nan 0.000 0.500 226 I N 1.102 121.575 120.570 -0.163 0.000 2.406 226 I HA 0.162 4.303 4.170 -0.049 0.000 0.290 226 I C 0.043 176.162 176.117 0.003 0.000 0.999 226 I CA -0.395 60.743 61.300 -0.270 0.000 1.124 226 I CB 1.933 39.794 38.000 -0.232 0.000 1.289 226 I HN -0.293 nan 8.210 nan 0.000 0.441 227 D N 4.777 125.203 120.400 0.043 0.000 2.513 227 D HA 0.369 4.980 4.640 -0.049 0.000 0.222 227 D C 0.499 176.892 176.300 0.156 0.000 1.210 227 D CA 0.243 54.413 54.000 0.284 0.000 0.825 227 D CB 1.521 42.424 40.800 0.172 0.000 1.037 227 D HN 0.792 nan 8.370 nan 0.000 0.506 228 G N 0.346 108.971 108.800 -0.292 0.000 2.339 228 G HA2 0.325 4.256 3.960 -0.049 0.000 0.275 228 G HA3 0.325 4.256 3.960 -0.049 0.000 0.275 228 G C -1.768 172.697 174.900 -0.725 0.000 1.323 228 G CA -0.860 43.765 45.100 -0.792 0.000 0.927 228 G HN 0.036 nan 8.290 nan 0.000 0.486 229 F N -2.278 117.778 119.950 0.176 0.000 2.741 229 F HA 0.717 5.212 4.527 -0.053 0.000 0.311 229 F C -0.852 175.055 175.800 0.179 0.000 1.149 229 F CA -1.335 56.785 58.000 0.201 0.000 0.930 229 F CB 1.386 40.511 39.000 0.208 0.000 1.312 229 F HN 0.594 nan 8.300 nan 0.000 0.450 230 L N 3.029 124.470 121.223 0.362 0.000 2.475 230 L HA 0.583 4.894 4.340 -0.049 0.000 0.253 230 L C -0.709 176.268 176.870 0.178 0.000 1.137 230 L CA -0.586 54.385 54.840 0.218 0.000 1.058 230 L CB -0.116 42.006 42.059 0.105 0.000 1.382 230 L HN 0.471 nan 8.230 nan 0.000 0.416 231 V N 3.360 123.424 119.914 0.250 0.000 2.585 231 V HA 0.411 4.502 4.120 -0.049 0.000 0.296 231 V C 1.247 177.420 176.094 0.131 0.000 1.035 231 V CA 0.352 62.772 62.300 0.199 0.000 1.084 231 V CB 0.199 32.251 31.823 0.382 0.000 0.953 231 V HN 0.723 nan 8.190 nan 0.000 0.483 232 G N 2.678 111.539 108.800 0.101 0.000 3.380 232 G HA2 0.070 4.001 3.960 -0.049 0.000 0.188 232 G HA3 0.070 4.001 3.960 -0.049 0.000 0.188 232 G C 0.903 175.864 174.900 0.102 0.000 1.892 232 G CA 0.060 45.220 45.100 0.100 0.000 0.912 232 G HN 0.591 nan 8.290 nan 0.000 0.609 233 N N 1.002 119.751 118.700 0.082 0.000 2.069 233 N HA -0.186 4.525 4.740 -0.049 0.000 0.196 233 N C 2.323 177.881 175.510 0.080 0.000 1.024 233 N CA 1.777 54.868 53.050 0.069 0.000 0.869 233 N CB -0.609 37.906 38.487 0.046 0.000 1.035 233 N HN 0.412 nan 8.380 nan 0.000 0.434 234 A N 0.234 123.110 122.820 0.093 0.000 2.042 234 A HA -0.203 4.088 4.320 -0.049 0.000 0.222 234 A C 2.172 179.876 177.584 0.199 0.000 1.167 234 A CA 2.160 54.277 52.037 0.134 0.000 0.649 234 A CB -0.934 18.148 19.000 0.136 0.000 0.809 234 A HN 0.506 nan 8.150 nan 0.000 0.457 235 S N -1.114 114.661 115.700 0.126 0.000 2.555 235 S HA 0.071 4.512 4.470 -0.049 0.000 0.230 235 S C 1.263 175.973 174.600 0.183 0.000 0.978 235 S CA 0.735 58.869 58.200 -0.110 0.000 0.934 235 S CB -0.173 62.760 63.200 -0.446 0.000 0.766 235 S HN 0.255 nan 8.310 nan 0.000 0.533 236 L N 0.795 122.075 121.223 0.096 0.000 2.558 236 L HA 0.389 4.700 4.340 -0.049 0.000 0.225 236 L C 0.688 177.543 176.870 -0.025 0.000 1.128 236 L CA 0.810 55.587 54.840 -0.105 0.000 0.868 236 L CB -0.970 40.997 42.059 -0.154 0.000 1.006 236 L HN 0.381 nan 8.230 nan 0.000 0.454 237 K N -0.217 120.261 120.400 0.129 0.000 2.139 237 K HA 0.238 4.529 4.320 -0.049 0.000 0.243 237 K C 0.728 177.517 176.600 0.315 0.000 0.983 237 K CA -0.587 55.789 56.287 0.149 0.000 0.890 237 K CB 1.191 33.767 32.500 0.126 0.000 1.090 237 K HN -0.067 nan 8.250 nan 0.000 0.445 238 E N 0.491 120.841 120.200 0.251 0.000 2.347 238 E HA -0.130 4.191 4.350 -0.049 0.000 0.196 238 E C 1.578 178.340 176.600 0.271 0.000 1.008 238 E CA 1.009 57.614 56.400 0.342 0.000 0.852 238 E CB 0.051 29.870 29.700 0.199 0.000 0.783 238 E HN 0.620 nan 8.360 nan 0.000 0.505 239 S N 0.916 116.733 115.700 0.194 0.000 2.447 239 S HA -0.178 4.263 4.470 -0.049 0.000 0.233 239 S C 1.801 176.467 174.600 0.111 0.000 1.006 239 S CA 0.249 58.521 58.200 0.120 0.000 0.957 239 S CB -0.534 62.718 63.200 0.087 0.000 0.773 239 S HN 0.291 nan 8.310 nan 0.000 0.507 240 F N 4.113 124.073 119.950 0.016 0.000 2.135 240 F HA -0.263 4.233 4.527 -0.050 0.000 0.300 240 F C 2.200 177.909 175.800 -0.152 0.000 1.074 240 F CA 1.669 59.628 58.000 -0.068 0.000 1.262 240 F CB -0.935 38.007 39.000 -0.097 0.000 1.013 240 F HN 0.203 nan 8.300 nan 0.000 0.489 241 V N -1.713 118.069 119.914 -0.221 0.000 2.324 241 V HA -0.321 3.770 4.120 -0.049 0.000 0.250 241 V C 2.091 178.040 176.094 -0.242 0.000 1.060 241 V CA 2.306 64.444 62.300 -0.269 0.000 1.042 241 V CB -1.219 30.563 31.823 -0.069 0.000 0.650 241 V HN 0.240 nan 8.190 nan 0.000 0.450 242 D N 0.381 120.694 120.400 -0.145 0.000 2.221 242 D HA -0.066 4.545 4.640 -0.049 0.000 0.204 242 D C 2.105 178.304 176.300 -0.169 0.000 0.982 242 D CA 1.669 55.599 54.000 -0.116 0.000 0.857 242 D CB -0.187 40.577 40.800 -0.061 0.000 0.934 242 D HN 0.534 nan 8.370 nan 0.000 0.475 243 I N 0.458 120.871 120.570 -0.261 0.000 2.286 243 I HA -0.173 3.968 4.170 -0.049 0.000 0.245 243 I C 2.298 178.234 176.117 -0.303 0.000 1.104 243 I CA 0.535 61.671 61.300 -0.273 0.000 1.397 243 I CB -0.053 37.746 38.000 -0.335 0.000 1.072 243 I HN -0.053 nan 8.210 nan 0.000 0.417 244 I N 0.823 121.077 120.570 -0.525 0.000 2.208 244 I HA -0.310 3.831 4.170 -0.049 0.000 0.245 244 I C 2.489 178.427 176.117 -0.300 0.000 1.097 244 I CA 1.453 62.465 61.300 -0.481 0.000 1.363 244 I CB -0.455 37.191 38.000 -0.590 0.000 1.051 244 I HN 0.169 nan 8.210 nan 0.000 0.413 245 K N 0.863 121.126 120.400 -0.228 0.000 2.074 245 K HA -0.206 4.085 4.320 -0.049 0.000 0.209 245 K C 2.272 178.801 176.600 -0.118 0.000 1.048 245 K CA 2.010 58.214 56.287 -0.139 0.000 0.926 245 K CB -0.332 32.111 32.500 -0.096 0.000 0.713 245 K HN 0.430 nan 8.250 nan 0.000 0.444 246 S N 0.513 116.147 115.700 -0.110 0.000 2.440 246 S HA -0.134 4.307 4.470 -0.049 0.000 0.238 246 S C 1.818 176.329 174.600 -0.149 0.000 1.010 246 S CA 1.166 59.316 58.200 -0.083 0.000 0.972 246 S CB -0.123 63.065 63.200 -0.019 0.000 0.774 246 S HN 0.307 nan 8.310 nan 0.000 0.501 247 A N 0.856 123.553 122.820 -0.206 0.000 2.348 247 A HA 0.600 4.891 4.320 -0.049 0.000 0.224 247 A C 0.820 178.289 177.584 -0.190 0.000 1.227 247 A CA -0.257 51.567 52.037 -0.355 0.000 0.885 247 A CB -0.341 18.403 19.000 -0.427 0.000 0.933 247 A HN 0.801 nan 8.150 nan 0.000 0.506 248 M N 0.000 119.532 119.600 -0.113 0.000 2.572 248 M HA 0.000 4.451 4.480 -0.049 0.000 0.227 248 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 248 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411