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 1m7o_1_B 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 0.000 176.241 176.300 -0.099 0.000 0.893 3 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 3 R CB 0.000 30.313 30.300 0.022 0.000 0.687 4 K N 2.369 122.764 120.400 -0.008 0.000 2.350 4 K HA 0.149 4.474 4.320 0.009 0.000 0.279 4 K C -0.298 176.368 176.600 0.109 0.000 1.027 4 K CA 0.005 56.295 56.287 0.004 0.000 0.969 4 K CB 0.376 32.930 32.500 0.090 0.000 0.954 4 K HN 0.270 nan 8.250 nan 0.000 0.474 5 Y N 1.484 121.816 120.300 0.054 0.000 2.357 5 Y HA 0.137 4.692 4.550 0.009 0.000 0.340 5 Y C -0.031 175.930 175.900 0.103 0.000 1.260 5 Y CA -0.479 57.644 58.100 0.039 0.000 1.425 5 Y CB 0.334 38.772 38.460 -0.036 0.000 1.326 5 Y HN 0.386 nan 8.280 nan 0.000 0.580 6 F N 1.566 121.580 119.950 0.107 0.000 2.536 6 F HA 0.606 5.139 4.527 0.010 0.000 0.322 6 F C -1.460 174.334 175.800 -0.009 0.000 1.144 6 F CA -0.974 57.051 58.000 0.041 0.000 0.924 6 F CB 1.037 40.072 39.000 0.060 0.000 1.181 6 F HN 0.075 nan 8.300 nan 0.000 0.438 7 V N 5.598 125.429 119.914 -0.139 0.000 2.407 7 V HA 0.817 4.943 4.120 0.009 0.000 0.291 7 V C -0.418 175.691 176.094 0.026 0.000 1.018 7 V CA -0.642 61.693 62.300 0.059 0.000 0.842 7 V CB 1.184 33.006 31.823 -0.001 0.000 0.996 7 V HN 0.933 nan 8.190 nan 0.000 0.426 8 A N 3.859 126.847 122.820 0.279 0.000 2.350 8 A HA 0.945 5.270 4.320 0.009 0.000 0.324 8 A C -0.067 177.690 177.584 0.288 0.000 1.118 8 A CA -0.447 51.761 52.037 0.285 0.000 0.783 8 A CB 1.641 20.959 19.000 0.529 0.000 1.236 8 A HN 1.304 nan 8.150 nan 0.000 0.457 9 A N 2.416 125.307 122.820 0.119 0.000 2.273 9 A HA 0.562 4.887 4.320 0.009 0.000 0.320 9 A C -0.253 177.312 177.584 -0.032 0.000 1.358 9 A CA -0.586 51.356 52.037 -0.159 0.000 0.910 9 A CB -0.118 18.533 19.000 -0.581 0.000 1.159 9 A HN 0.739 nan 8.150 nan 0.000 0.526 10 N N 2.871 121.612 118.700 0.068 0.000 2.500 10 N HA 0.154 4.900 4.740 0.009 0.000 0.236 10 N C 0.072 175.698 175.510 0.194 0.000 1.022 10 N CA -0.657 52.447 53.050 0.090 0.000 0.935 10 N CB 0.231 38.730 38.487 0.020 0.000 1.147 10 N HN 0.662 nan 8.380 nan 0.000 0.512 11 W N 3.690 125.013 121.300 0.037 0.000 2.800 11 W HA 0.149 4.814 4.660 0.008 0.000 0.249 11 W C 1.034 177.549 176.519 -0.007 0.000 1.294 11 W CA -0.263 57.084 57.345 0.004 0.000 1.402 11 W CB -0.564 28.912 29.460 0.027 0.000 1.126 11 W HN 0.553 nan 8.180 nan 0.000 0.652 12 K N -1.095 119.414 120.400 0.181 0.000 1.987 12 K HA -0.357 3.969 4.320 0.009 0.000 0.206 12 K C 0.277 176.921 176.600 0.074 0.000 1.587 12 K CA 1.378 57.694 56.287 0.049 0.000 0.589 12 K CB -1.651 30.849 32.500 -0.001 0.000 0.682 12 K HN 0.030 nan 8.250 nan 0.000 0.876 13 C N 3.632 122.945 119.300 0.023 0.000 2.379 13 C HA 0.332 4.798 4.460 0.009 0.000 0.476 13 C C -0.625 174.377 174.990 0.020 0.000 1.068 13 C CA -0.307 58.721 59.018 0.016 0.000 1.406 13 C CB -2.203 25.526 27.740 -0.019 0.000 1.496 13 C HN 0.383 nan 8.230 nan 0.000 0.551 14 N N 1.352 120.084 118.700 0.052 0.000 2.732 14 N HA 0.692 5.438 4.740 0.009 0.000 0.259 14 N C -0.484 175.036 175.510 0.016 0.000 1.402 14 N CA 0.403 53.455 53.050 0.003 0.000 0.829 14 N CB 1.969 40.421 38.487 -0.058 0.000 1.495 14 N HN 0.821 nan 8.380 nan 0.000 0.511 15 G N -0.055 108.700 108.800 -0.074 0.000 2.650 15 G HA2 0.038 4.004 3.960 0.009 0.000 0.686 15 G HA3 0.038 4.004 3.960 0.009 0.000 0.686 15 G C -0.599 174.262 174.900 -0.066 0.000 1.205 15 G CA -0.294 44.715 45.100 -0.151 0.000 0.781 15 G HN 0.841 nan 8.290 nan 0.000 0.648 16 T N -1.164 113.270 114.554 -0.200 0.000 2.864 16 T HA 0.723 5.078 4.350 0.009 0.000 0.289 16 T C 1.683 176.214 174.700 -0.281 0.000 1.082 16 T CA -0.226 61.773 62.100 -0.168 0.000 1.009 16 T CB 1.550 70.353 68.868 -0.107 0.000 1.234 16 T HN 0.829 nan 8.240 nan 0.000 0.526 17 L N 0.294 121.374 121.223 -0.237 0.000 2.017 17 L HA -0.061 4.285 4.340 0.009 0.000 0.208 17 L C 2.837 179.652 176.870 -0.091 0.000 1.073 17 L CA 1.414 56.106 54.840 -0.246 0.000 0.745 17 L CB -0.509 41.386 42.059 -0.275 0.000 0.894 17 L HN 0.701 nan 8.230 nan 0.000 0.432 18 E N -0.033 120.108 120.200 -0.098 0.000 2.152 18 E HA -0.137 4.218 4.350 0.009 0.000 0.192 18 E C 2.387 178.920 176.600 -0.110 0.000 0.983 18 E CA 1.489 57.843 56.400 -0.076 0.000 0.818 18 E CB -0.178 29.481 29.700 -0.069 0.000 0.758 18 E HN 0.544 nan 8.360 nan 0.000 0.467 19 S N 0.684 116.291 115.700 -0.155 0.000 2.387 19 S HA -0.042 4.434 4.470 0.009 0.000 0.226 19 S C 2.199 176.634 174.600 -0.274 0.000 1.026 19 S CA 0.503 58.579 58.200 -0.206 0.000 0.972 19 S CB -0.465 62.596 63.200 -0.231 0.000 0.814 19 S HN 0.144 nan 8.310 nan 0.000 0.477 20 I N 1.791 122.195 120.570 -0.276 0.000 2.252 20 I HA -0.122 4.053 4.170 0.009 0.000 0.245 20 I C 2.813 178.816 176.117 -0.190 0.000 1.102 20 I CA 1.375 62.504 61.300 -0.285 0.000 1.385 20 I CB -0.293 37.608 38.000 -0.165 0.000 1.064 20 I HN 0.338 nan 8.210 nan 0.000 0.414 21 K N 0.525 120.862 120.400 -0.106 0.000 2.063 21 K HA -0.230 4.096 4.320 0.009 0.000 0.208 21 K C 2.327 178.852 176.600 -0.125 0.000 1.048 21 K CA 1.870 58.098 56.287 -0.098 0.000 0.928 21 K CB -0.089 32.393 32.500 -0.030 0.000 0.713 21 K HN 0.171 nan 8.250 nan 0.000 0.442 22 S N 0.163 115.781 115.700 -0.138 0.000 2.406 22 S HA -0.080 4.395 4.470 0.009 0.000 0.228 22 S C 1.822 176.312 174.600 -0.184 0.000 1.020 22 S CA 0.553 58.674 58.200 -0.131 0.000 0.965 22 S CB -0.103 63.028 63.200 -0.116 0.000 0.798 22 S HN 0.324 nan 8.310 nan 0.000 0.488 23 L N 2.018 123.064 121.223 -0.295 0.000 2.095 23 L HA 0.070 4.415 4.340 0.009 0.000 0.204 23 L C 2.746 179.231 176.870 -0.642 0.000 1.080 23 L CA 2.435 56.980 54.840 -0.493 0.000 0.759 23 L CB -1.318 40.360 42.059 -0.636 0.000 0.914 23 L HN 0.577 nan 8.230 nan 0.000 0.439 24 T N -3.185 111.113 114.554 -0.427 0.000 2.788 24 T HA -0.197 4.158 4.350 0.009 0.000 0.268 24 T C 1.957 176.580 174.700 -0.129 0.000 1.044 24 T CA 1.335 63.252 62.100 -0.305 0.000 1.139 24 T CB -0.709 68.046 68.868 -0.188 0.000 0.867 24 T HN 0.318 nan 8.240 nan 0.000 0.454 25 N N 1.368 120.006 118.700 -0.103 0.000 2.043 25 N HA -0.153 4.592 4.740 0.009 0.000 0.193 25 N C 2.213 177.757 175.510 0.056 0.000 1.037 25 N CA 1.901 54.940 53.050 -0.017 0.000 0.851 25 N CB -0.650 37.818 38.487 -0.032 0.000 1.027 25 N HN 0.540 nan 8.380 nan 0.000 0.422 26 S N -0.385 115.342 115.700 0.044 0.000 2.368 26 S HA -0.073 4.402 4.470 0.009 0.000 0.225 26 S C 1.915 176.748 174.600 0.387 0.000 1.030 26 S CA 0.802 59.105 58.200 0.171 0.000 0.999 26 S CB -0.408 62.885 63.200 0.155 0.000 0.844 26 S HN 0.263 nan 8.310 nan 0.000 0.459 27 F N 2.524 122.550 119.950 0.126 0.000 2.171 27 F HA 0.088 4.620 4.527 0.009 0.000 0.300 27 F C 2.346 178.385 175.800 0.397 0.000 1.090 27 F CA 0.555 58.683 58.000 0.214 0.000 1.293 27 F CB -1.468 37.493 39.000 -0.064 0.000 1.013 27 F HN 0.285 nan 8.300 nan 0.000 0.486 28 N N 0.529 119.510 118.700 0.468 0.000 2.443 28 N HA -0.159 4.586 4.740 0.009 0.000 0.184 28 N C 1.263 176.948 175.510 0.291 0.000 1.037 28 N CA 0.738 54.044 53.050 0.425 0.000 0.896 28 N CB -0.788 37.842 38.487 0.237 0.000 0.959 28 N HN 0.490 nan 8.380 nan 0.000 0.442 29 N N 0.012 118.865 118.700 0.255 0.000 2.457 29 N HA -0.052 4.694 4.740 0.009 0.000 0.180 29 N C 0.101 175.713 175.510 0.171 0.000 1.050 29 N CA -0.169 52.985 53.050 0.173 0.000 0.906 29 N CB 0.193 38.767 38.487 0.145 0.000 0.968 29 N HN 0.068 nan 8.380 nan 0.000 0.445 30 L N 1.597 122.969 121.223 0.248 0.000 2.313 30 L HA 0.155 4.500 4.340 0.009 0.000 0.282 30 L C -0.611 176.384 176.870 0.209 0.000 1.092 30 L CA -0.090 54.886 54.840 0.226 0.000 0.831 30 L CB 0.752 42.965 42.059 0.256 0.000 1.159 30 L HN -0.092 nan 8.230 nan 0.000 0.442 31 D N 5.073 125.547 120.400 0.123 0.000 2.347 31 D HA 0.415 5.060 4.640 0.009 0.000 0.235 31 D C -1.051 175.303 176.300 0.089 0.000 1.149 31 D CA 0.014 54.031 54.000 0.028 0.000 0.850 31 D CB 0.154 40.957 40.800 0.005 0.000 1.061 31 D HN 0.310 nan 8.370 nan 0.000 0.487 32 F N 1.119 121.002 119.950 -0.111 0.000 2.613 32 F HA 0.499 5.031 4.527 0.009 0.000 0.314 32 F C -1.038 174.687 175.800 -0.124 0.000 1.075 32 F CA -1.350 56.580 58.000 -0.118 0.000 0.945 32 F CB 1.207 40.115 39.000 -0.152 0.000 1.310 32 F HN -0.030 nan 8.300 nan 0.000 0.467 33 D N 3.703 124.131 120.400 0.047 0.000 2.359 33 D HA 0.341 4.986 4.640 0.009 0.000 0.230 33 D C -1.676 174.653 176.300 0.049 0.000 1.118 33 D CA -2.712 51.259 54.000 -0.048 0.000 0.844 33 D CB 1.732 42.525 40.800 -0.013 0.000 1.059 33 D HN 0.342 nan 8.370 nan 0.000 0.493 34 P HA -0.132 nan 4.420 nan 0.000 0.225 34 P C 0.952 178.281 177.300 0.048 0.000 1.148 34 P CA 0.632 63.764 63.100 0.053 0.000 0.779 34 P CB 0.190 31.863 31.700 -0.044 0.000 0.780 35 S N -0.770 114.941 115.700 0.019 0.000 2.527 35 S HA 0.061 4.537 4.470 0.009 0.000 0.222 35 S C 1.658 176.275 174.600 0.029 0.000 0.985 35 S CA 0.343 58.557 58.200 0.022 0.000 0.921 35 S CB -0.477 62.725 63.200 0.005 0.000 0.772 35 S HN 0.212 nan 8.310 nan 0.000 0.529 36 K N -0.191 120.231 120.400 0.037 0.000 2.391 36 K HA 0.410 4.735 4.320 0.009 0.000 0.197 36 K C -0.650 175.974 176.600 0.039 0.000 1.087 36 K CA -0.055 56.248 56.287 0.026 0.000 1.012 36 K CB 0.528 33.040 32.500 0.020 0.000 0.925 36 K HN 0.318 nan 8.250 nan 0.000 0.547 37 L N 1.184 122.450 121.223 0.071 0.000 2.493 37 L HA 0.357 4.702 4.340 0.009 0.000 0.265 37 L C -2.111 174.774 176.870 0.026 0.000 0.954 37 L CA -0.509 54.363 54.840 0.054 0.000 0.844 37 L CB 2.018 44.094 42.059 0.028 0.000 1.302 37 L HN -0.123 nan 8.230 nan 0.000 0.405 38 D N 3.974 124.351 120.400 -0.039 0.000 2.225 38 D HA 0.528 5.173 4.640 0.009 0.000 0.248 38 D C -0.873 175.184 176.300 -0.404 0.000 1.096 38 D CA 0.126 54.019 54.000 -0.179 0.000 0.863 38 D CB 2.361 43.027 40.800 -0.223 0.000 1.156 38 D HN 0.324 nan 8.370 nan 0.000 0.450 39 V N 2.953 122.665 119.914 -0.337 0.000 2.447 39 V HA 0.269 4.394 4.120 0.009 0.000 0.292 39 V C -0.057 175.910 176.094 -0.213 0.000 1.021 39 V CA -0.768 61.339 62.300 -0.322 0.000 0.850 39 V CB 1.913 33.500 31.823 -0.394 0.000 1.005 39 V HN 0.246 nan 8.190 nan 0.000 0.426 40 V N 5.138 124.828 119.914 -0.373 0.000 2.555 40 V HA 0.667 4.792 4.120 0.009 0.000 0.302 40 V C -0.348 175.554 176.094 -0.321 0.000 1.038 40 V CA -0.820 61.230 62.300 -0.416 0.000 0.887 40 V CB 2.204 33.561 31.823 -0.776 0.000 0.991 40 V HN 0.623 nan 8.190 nan 0.000 0.434 41 V N 5.170 124.832 119.914 -0.419 0.000 2.540 41 V HA 0.675 4.800 4.120 0.009 0.000 0.302 41 V C -1.466 174.271 176.094 -0.595 0.000 1.035 41 V CA -0.398 61.605 62.300 -0.495 0.000 0.873 41 V CB 1.592 33.055 31.823 -0.600 0.000 0.992 41 V HN 0.661 nan 8.190 nan 0.000 0.428 42 F N 8.890 128.616 119.950 -0.373 0.000 2.325 42 F HA 0.607 5.140 4.527 0.010 0.000 0.369 42 F C -2.024 173.681 175.800 -0.158 0.000 1.095 42 F CA -2.132 55.769 58.000 -0.165 0.000 1.082 42 F CB 1.557 40.526 39.000 -0.052 0.000 1.289 42 F HN 0.421 nan 8.300 nan 0.000 0.462 43 P HA 0.273 nan 4.420 nan 0.000 0.284 43 P C -0.395 177.091 177.300 0.311 0.000 1.287 43 P CA -0.396 62.882 63.100 0.297 0.000 0.824 43 P CB 1.787 33.671 31.700 0.306 0.000 1.180 44 V N 1.103 121.211 119.914 0.323 0.000 2.872 44 V HA -0.071 4.054 4.120 0.009 0.000 0.307 44 V C 2.346 178.511 176.094 0.119 0.000 1.072 44 V CA 1.065 63.446 62.300 0.136 0.000 1.148 44 V CB 0.101 31.909 31.823 -0.025 0.000 0.954 44 V HN 0.822 nan 8.190 nan 0.000 0.490 45 S N 3.692 119.428 115.700 0.059 0.000 2.380 45 S HA -0.196 4.279 4.470 0.009 0.000 0.229 45 S C 1.573 176.222 174.600 0.082 0.000 1.043 45 S CA 1.792 60.032 58.200 0.068 0.000 1.038 45 S CB -0.848 62.355 63.200 0.004 0.000 0.872 45 S HN 1.172 nan 8.310 nan 0.000 0.456 46 V N -1.282 118.619 119.914 -0.021 0.000 3.510 46 V HA 0.175 4.301 4.120 0.009 0.000 0.270 46 V C 1.582 177.730 176.094 0.089 0.000 1.201 46 V CA 1.247 63.539 62.300 -0.014 0.000 1.166 46 V CB -1.539 30.221 31.823 -0.106 0.000 0.825 46 V HN 0.656 nan 8.190 nan 0.000 0.484 47 H N -2.698 116.461 119.070 0.147 0.000 2.705 47 H HA 0.203 4.765 4.556 0.010 0.000 0.269 47 H C 1.641 177.086 175.328 0.194 0.000 0.998 47 H CA 0.379 56.528 56.048 0.168 0.000 1.193 47 H CB 0.344 30.220 29.762 0.190 0.000 1.485 47 H HN 0.482 nan 8.280 nan 0.000 0.521 48 Y N 2.563 122.986 120.300 0.204 0.000 1.978 48 Y HA -0.366 4.189 4.550 0.010 0.000 0.247 48 Y C 1.686 177.658 175.900 0.120 0.000 1.102 48 Y CA 2.113 60.293 58.100 0.134 0.000 1.069 48 Y CB -0.433 38.078 38.460 0.086 0.000 0.954 48 Y HN 0.120 nan 8.280 nan 0.000 0.488 49 D N -0.655 119.901 120.400 0.261 0.000 2.454 49 D HA -0.326 4.320 4.640 0.009 0.000 0.229 49 D C 2.329 178.682 176.300 0.087 0.000 1.176 49 D CA 2.104 56.162 54.000 0.097 0.000 1.003 49 D CB -1.439 39.457 40.800 0.160 0.000 1.467 49 D HN 0.610 nan 8.370 nan 0.000 0.537 50 H N 0.189 119.260 119.070 0.003 0.000 2.325 50 H HA -0.163 4.399 4.556 0.009 0.000 0.293 50 H C 1.775 177.068 175.328 -0.058 0.000 1.106 50 H CA 2.373 58.413 56.048 -0.014 0.000 1.247 50 H CB -0.018 29.753 29.762 0.016 0.000 1.359 50 H HN 0.153 nan 8.280 nan 0.000 0.488 51 T N 0.280 114.789 114.554 -0.075 0.000 2.821 51 T HA -0.119 4.236 4.350 0.009 0.000 0.267 51 T C 2.088 176.639 174.700 -0.248 0.000 1.046 51 T CA 1.281 63.286 62.100 -0.160 0.000 1.139 51 T CB -0.192 68.633 68.868 -0.072 0.000 0.871 51 T HN 0.219 nan 8.240 nan 0.000 0.454 52 R N 1.737 122.031 120.500 -0.344 0.000 2.096 52 R HA 0.030 4.375 4.340 0.009 0.000 0.235 52 R C 2.067 178.269 176.300 -0.163 0.000 1.127 52 R CA 1.535 57.448 56.100 -0.311 0.000 0.968 52 R CB -0.287 29.757 30.300 -0.427 0.000 0.861 52 R HN 0.318 nan 8.270 nan 0.000 0.440 53 K N -0.604 119.708 120.400 -0.147 0.000 2.155 53 K HA -0.053 4.272 4.320 0.009 0.000 0.203 53 K C 1.657 178.190 176.600 -0.113 0.000 1.052 53 K CA 0.963 57.190 56.287 -0.100 0.000 0.948 53 K CB -0.054 32.400 32.500 -0.077 0.000 0.728 53 K HN 0.071 nan 8.250 nan 0.000 0.448 54 L N 0.820 121.936 121.223 -0.178 0.000 2.209 54 L HA 0.054 4.399 4.340 0.009 0.000 0.207 54 L C 0.693 177.509 176.870 -0.090 0.000 1.094 54 L CA 1.041 55.782 54.840 -0.165 0.000 0.790 54 L CB -0.227 41.669 42.059 -0.271 0.000 0.932 54 L HN 0.054 nan 8.230 nan 0.000 0.447 55 L N -0.205 120.968 121.223 -0.084 0.000 2.371 55 L HA 0.157 4.503 4.340 0.009 0.000 0.272 55 L C 0.499 177.437 176.870 0.112 0.000 1.124 55 L CA -0.165 54.672 54.840 -0.004 0.000 0.816 55 L CB 0.627 42.642 42.059 -0.074 0.000 1.129 55 L HN 0.133 nan 8.230 nan 0.000 0.448 56 Q N 0.619 120.572 119.800 0.254 0.000 2.373 56 Q HA 0.028 4.373 4.340 0.009 0.000 0.255 56 Q C 1.187 177.288 176.000 0.169 0.000 0.980 56 Q CA 0.048 55.956 55.803 0.176 0.000 0.882 56 Q CB 1.013 29.840 28.738 0.149 0.000 1.249 56 Q HN 0.795 nan 8.270 nan 0.000 0.438 57 S N 1.428 117.165 115.700 0.062 0.000 2.488 57 S HA -0.222 4.254 4.470 0.009 0.000 0.246 57 S C 1.331 175.932 174.600 0.001 0.000 0.992 57 S CA 1.418 59.641 58.200 0.038 0.000 0.963 57 S CB -0.260 62.945 63.200 0.008 0.000 0.754 57 S HN 0.696 nan 8.310 nan 0.000 0.519 58 K N -0.032 120.312 120.400 -0.095 0.000 2.288 58 K HA 0.064 4.390 4.320 0.009 0.000 0.201 58 K C -0.318 176.183 176.600 -0.165 0.000 1.048 58 K CA 0.286 56.403 56.287 -0.284 0.000 0.956 58 K CB -0.290 31.784 32.500 -0.711 0.000 0.746 58 K HN 0.375 nan 8.250 nan 0.000 0.461 59 F N 2.200 122.207 119.950 0.095 0.000 2.394 59 F HA 0.238 4.770 4.527 0.009 0.000 0.340 59 F C 0.456 176.283 175.800 0.044 0.000 1.105 59 F CA -0.635 57.450 58.000 0.141 0.000 1.124 59 F CB 1.654 40.731 39.000 0.128 0.000 1.145 59 F HN -0.124 nan 8.300 nan 0.000 0.505 60 S N 0.767 116.588 115.700 0.202 0.000 2.654 60 S HA 0.721 5.197 4.470 0.009 0.000 0.283 60 S C -0.117 174.489 174.600 0.009 0.000 1.180 60 S CA -0.744 57.532 58.200 0.127 0.000 1.021 60 S CB 1.476 64.781 63.200 0.174 0.000 1.018 60 S HN 0.695 nan 8.310 nan 0.000 0.532 61 T N -1.281 113.294 114.554 0.034 0.000 2.906 61 T HA 0.894 5.249 4.350 0.009 0.000 0.295 61 T C -0.175 174.547 174.700 0.036 0.000 1.075 61 T CA -0.796 61.262 62.100 -0.069 0.000 1.005 61 T CB 1.851 70.685 68.868 -0.057 0.000 1.136 61 T HN 0.829 nan 8.240 nan 0.000 0.498 62 G N 0.221 108.963 108.800 -0.097 0.000 2.600 62 G HA2 0.668 4.634 3.960 0.009 0.000 0.293 62 G HA3 0.668 4.634 3.960 0.009 0.000 0.293 62 G C -1.393 173.686 174.900 0.298 0.000 1.408 62 G CA -0.925 44.214 45.100 0.064 0.000 0.782 62 G HN 1.232 nan 8.290 nan 0.000 0.482 63 I N -2.576 118.215 120.570 0.369 0.000 2.693 63 I HA 0.522 4.698 4.170 0.009 0.000 0.303 63 I C 0.614 176.918 176.117 0.311 0.000 1.025 63 I CA -1.088 60.387 61.300 0.292 0.000 1.086 63 I CB 2.402 40.437 38.000 0.058 0.000 1.268 63 I HN 0.517 nan 8.210 nan 0.000 0.440 64 Q N 2.052 121.943 119.800 0.151 0.000 2.515 64 Q HA 0.140 4.486 4.340 0.009 0.000 0.212 64 Q C -0.093 175.871 176.000 -0.060 0.000 0.970 64 Q CA 0.536 56.327 55.803 -0.020 0.000 0.941 64 Q CB -0.060 28.648 28.738 -0.049 0.000 0.998 64 Q HN 0.696 nan 8.270 nan 0.000 0.518 65 N N -0.808 117.877 118.700 -0.025 0.000 3.340 65 N HA 0.171 4.917 4.740 0.009 0.000 0.234 65 N C -1.765 173.720 175.510 -0.041 0.000 1.196 65 N CA -0.229 52.791 53.050 -0.050 0.000 0.958 65 N CB 1.760 40.196 38.487 -0.086 0.000 1.608 65 N HN -0.085 nan 8.380 nan 0.000 0.515 66 V N -0.533 119.352 119.914 -0.049 0.000 3.074 66 V HA 0.688 4.813 4.120 0.009 0.000 0.314 66 V C 0.446 176.499 176.094 -0.069 0.000 1.117 66 V CA -0.832 61.437 62.300 -0.051 0.000 1.014 66 V CB 1.189 32.983 31.823 -0.048 0.000 1.057 66 V HN 0.664 nan 8.190 nan 0.000 0.438 67 S N 0.459 116.120 115.700 -0.065 0.000 2.617 67 S HA 0.319 4.795 4.470 0.009 0.000 0.269 67 S C 0.904 175.396 174.600 -0.181 0.000 1.292 67 S CA 0.072 58.222 58.200 -0.085 0.000 1.010 67 S CB 1.005 64.193 63.200 -0.020 0.000 0.944 67 S HN 1.043 nan 8.310 nan 0.000 0.536 68 K N 1.704 121.885 120.400 -0.365 0.000 2.393 68 K HA 0.151 4.477 4.320 0.009 0.000 0.193 68 K C -0.502 175.747 176.600 -0.585 0.000 1.026 68 K CA 0.152 56.149 56.287 -0.484 0.000 1.064 68 K CB -0.069 32.072 32.500 -0.598 0.000 0.833 68 K HN 0.435 nan 8.250 nan 0.000 0.521 69 F N 1.293 121.067 119.950 -0.294 0.000 2.450 69 F HA 0.491 5.020 4.527 0.004 0.000 0.328 69 F C 1.457 177.084 175.800 -0.288 0.000 1.068 69 F CA -0.722 57.020 58.000 -0.430 0.000 1.007 69 F CB 0.843 39.158 39.000 -1.141 0.000 1.251 69 F HN -0.026 nan 8.300 nan 0.000 0.492 70 G N -0.025 108.792 108.800 0.027 0.000 2.714 70 G HA2 0.206 4.171 3.960 0.009 0.000 0.197 70 G HA3 0.206 4.171 3.960 0.009 0.000 0.197 70 G C -0.643 174.321 174.900 0.107 0.000 1.449 70 G CA -0.931 44.199 45.100 0.050 0.000 1.065 70 G HN 0.654 nan 8.290 nan 0.000 0.575 71 N N -0.693 118.081 118.700 0.123 0.000 2.444 71 N HA 0.475 5.220 4.740 0.009 0.000 0.255 71 N C 0.385 176.039 175.510 0.241 0.000 1.255 71 N CA 0.943 54.083 53.050 0.150 0.000 0.933 71 N CB 0.894 39.433 38.487 0.087 0.000 1.143 71 N HN 0.934 nan 8.380 nan 0.000 0.453 72 G N -0.784 108.140 108.800 0.208 0.000 2.320 72 G HA2 -0.108 3.857 3.960 0.009 0.000 0.274 72 G HA3 -0.108 3.857 3.960 0.009 0.000 0.274 72 G C -1.283 173.555 174.900 -0.104 0.000 1.324 72 G CA -0.874 44.274 45.100 0.081 0.000 0.957 72 G HN 0.382 nan 8.290 nan 0.000 0.481 73 S N 0.924 116.343 115.700 -0.469 0.000 3.900 73 S HA 0.456 4.932 4.470 0.009 0.000 0.248 73 S C -1.068 173.031 174.600 -0.834 0.000 1.310 73 S CA 0.184 58.077 58.200 -0.512 0.000 0.915 73 S CB -0.659 62.282 63.200 -0.432 0.000 1.588 73 S HN 0.440 nan 8.310 nan 0.000 0.472 74 Y N 0.070 120.305 120.300 -0.108 0.000 2.497 74 Y HA 0.208 4.762 4.550 0.006 0.000 0.333 74 Y C 0.694 176.560 175.900 -0.056 0.000 1.046 74 Y CA -1.086 56.939 58.100 -0.124 0.000 1.160 74 Y CB -0.335 38.042 38.460 -0.138 0.000 1.123 74 Y HN 0.180 nan 8.280 nan 0.000 0.638 75 T N 1.391 115.962 114.554 0.027 0.000 2.819 75 T HA 0.230 4.585 4.350 0.009 0.000 0.282 75 T C 1.315 176.040 174.700 0.041 0.000 1.013 75 T CA 2.155 64.268 62.100 0.022 0.000 1.159 75 T CB 0.144 69.008 68.868 -0.006 0.000 1.007 75 T HN 1.064 nan 8.240 nan 0.000 0.514 76 G N 2.903 111.721 108.800 0.031 0.000 2.217 76 G HA2 -0.199 3.766 3.960 0.009 0.000 0.246 76 G HA3 -0.199 3.766 3.960 0.009 0.000 0.246 76 G C 0.057 174.970 174.900 0.021 0.000 0.990 76 G CA -0.209 44.902 45.100 0.018 0.000 0.627 76 G HN 0.635 nan 8.290 nan 0.000 0.522 77 E N -0.113 120.121 120.200 0.058 0.000 2.283 77 E HA 0.620 4.975 4.350 0.009 0.000 0.267 77 E C -0.045 176.576 176.600 0.035 0.000 1.045 77 E CA -0.490 55.941 56.400 0.053 0.000 0.884 77 E CB 2.036 31.801 29.700 0.108 0.000 1.106 77 E HN 0.284 nan 8.360 nan 0.000 0.408 78 V N 1.636 121.556 119.914 0.010 0.000 2.444 78 V HA 0.228 4.354 4.120 0.009 0.000 0.294 78 V C 0.180 176.269 176.094 -0.008 0.000 1.022 78 V CA -0.777 61.521 62.300 -0.004 0.000 0.850 78 V CB 1.509 33.316 31.823 -0.027 0.000 0.992 78 V HN 0.720 nan 8.190 nan 0.000 0.426 79 S N 3.758 119.459 115.700 0.001 0.000 2.646 79 S HA 0.639 5.114 4.470 0.009 0.000 0.276 79 S C 1.315 175.901 174.600 -0.022 0.000 1.222 79 S CA 0.052 58.248 58.200 -0.008 0.000 1.014 79 S CB 1.847 65.056 63.200 0.015 0.000 0.991 79 S HN 1.080 nan 8.310 nan 0.000 0.533 80 A N 1.291 124.093 122.820 -0.030 0.000 1.940 80 A HA -0.115 4.211 4.320 0.009 0.000 0.219 80 A C 1.965 179.533 177.584 -0.026 0.000 1.176 80 A CA 1.711 53.728 52.037 -0.033 0.000 0.631 80 A CB -1.064 17.913 19.000 -0.037 0.000 0.814 80 A HN 0.967 nan 8.150 nan 0.000 0.446 81 E N -0.422 119.769 120.200 -0.015 0.000 2.150 81 E HA -0.107 4.248 4.350 0.009 0.000 0.193 81 E C 1.756 178.351 176.600 -0.009 0.000 0.985 81 E CA 1.103 57.499 56.400 -0.007 0.000 0.814 81 E CB -0.240 29.464 29.700 0.006 0.000 0.752 81 E HN 0.710 nan 8.360 nan 0.000 0.466 82 I N 0.945 121.508 120.570 -0.011 0.000 2.406 82 I HA -0.155 4.021 4.170 0.009 0.000 0.249 82 I C 2.477 178.572 176.117 -0.036 0.000 1.122 82 I CA 0.530 61.822 61.300 -0.015 0.000 1.431 82 I CB -0.149 37.845 38.000 -0.010 0.000 1.087 82 I HN 0.081 nan 8.210 nan 0.000 0.424 83 A N 0.869 123.659 122.820 -0.050 0.000 1.902 83 A HA -0.273 4.053 4.320 0.009 0.000 0.217 83 A C 2.369 179.917 177.584 -0.060 0.000 1.181 83 A CA 1.919 53.907 52.037 -0.080 0.000 0.623 83 A CB -0.512 18.442 19.000 -0.076 0.000 0.818 83 A HN 0.341 nan 8.150 nan 0.000 0.443 84 K N -0.328 120.049 120.400 -0.038 0.000 2.026 84 K HA -0.249 4.076 4.320 0.009 0.000 0.208 84 K C 1.752 178.343 176.600 -0.015 0.000 1.048 84 K CA 1.937 58.208 56.287 -0.026 0.000 0.929 84 K CB -0.319 32.169 32.500 -0.020 0.000 0.713 84 K HN 0.415 nan 8.250 nan 0.000 0.439 85 D N -0.026 120.367 120.400 -0.011 0.000 2.221 85 D HA -0.158 4.488 4.640 0.009 0.000 0.204 85 D C 1.410 177.713 176.300 0.006 0.000 0.982 85 D CA 0.791 54.791 54.000 -0.001 0.000 0.857 85 D CB 0.148 40.949 40.800 0.001 0.000 0.934 85 D HN 0.150 nan 8.370 nan 0.000 0.475 86 L N 0.132 121.353 121.223 -0.004 0.000 2.592 86 L HA 0.267 4.613 4.340 0.009 0.000 0.227 86 L C 0.252 177.144 176.870 0.037 0.000 1.127 86 L CA 0.450 55.299 54.840 0.016 0.000 0.884 86 L CB -0.964 41.084 42.059 -0.018 0.000 1.065 86 L HN 0.091 nan 8.230 nan 0.000 0.457 87 N N -0.587 118.123 118.700 0.016 0.000 2.754 87 N HA -0.213 4.532 4.740 0.009 0.000 0.248 87 N C -0.139 175.396 175.510 0.042 0.000 1.093 87 N CA 0.116 53.183 53.050 0.028 0.000 0.699 87 N CB -1.106 37.410 38.487 0.048 0.000 1.016 87 N HN 0.225 nan 8.380 nan 0.000 0.552 88 I N 0.881 121.441 120.570 -0.016 0.000 2.436 88 I HA -0.040 4.136 4.170 0.009 0.000 0.289 88 I C 1.707 177.818 176.117 -0.010 0.000 1.083 88 I CA 0.360 61.637 61.300 -0.038 0.000 1.372 88 I CB 0.925 38.785 38.000 -0.232 0.000 1.408 88 I HN 0.287 nan 8.210 nan 0.000 0.516 89 E N 5.534 125.754 120.200 0.034 0.000 2.028 89 E HA -0.098 4.257 4.350 0.009 0.000 0.190 89 E C -0.375 176.103 176.600 -0.204 0.000 0.984 89 E CA 1.126 57.469 56.400 -0.095 0.000 0.800 89 E CB 0.334 29.993 29.700 -0.069 0.000 0.758 89 E HN 0.521 nan 8.360 nan 0.000 0.448 90 Y N -0.605 119.742 120.300 0.078 0.000 2.509 90 Y HA 0.418 4.973 4.550 0.009 0.000 0.341 90 Y C -0.359 175.711 175.900 0.284 0.000 1.038 90 Y CA -1.166 57.044 58.100 0.184 0.000 1.089 90 Y CB 2.041 40.645 38.460 0.240 0.000 1.241 90 Y HN -0.162 nan 8.280 nan 0.000 0.468 91 V N 0.362 120.557 119.914 0.468 0.000 2.841 91 V HA 0.623 4.749 4.120 0.009 0.000 0.310 91 V C -0.873 175.338 176.094 0.195 0.000 1.090 91 V CA -1.155 61.331 62.300 0.309 0.000 0.930 91 V CB 1.729 33.621 31.823 0.114 0.000 1.014 91 V HN 0.684 nan 8.190 nan 0.000 0.425 92 I N 4.454 125.026 120.570 0.004 0.000 2.396 92 I HA 0.578 4.754 4.170 0.009 0.000 0.292 92 I C -0.447 175.623 176.117 -0.079 0.000 0.999 92 I CA -0.412 60.793 61.300 -0.158 0.000 1.310 92 I CB 1.552 39.326 38.000 -0.377 0.000 1.404 92 I HN 0.556 nan 8.210 nan 0.000 0.496 93 I N 3.513 124.036 120.570 -0.078 0.000 2.769 93 I HA 0.406 4.581 4.170 0.009 0.000 0.298 93 I C 0.758 176.840 176.117 -0.059 0.000 1.128 93 I CA -0.587 60.668 61.300 -0.075 0.000 1.031 93 I CB 2.018 39.947 38.000 -0.118 0.000 1.235 93 I HN 0.815 nan 8.210 nan 0.000 0.423 94 G N 2.522 111.308 108.800 -0.023 0.000 2.155 94 G HA2 -0.262 3.704 3.960 0.009 0.000 0.257 94 G HA3 -0.262 3.704 3.960 0.009 0.000 0.257 94 G C 0.388 175.318 174.900 0.051 0.000 0.983 94 G CA 0.097 45.208 45.100 0.018 0.000 0.676 94 G HN 0.821 nan 8.290 nan 0.000 0.528 95 H N 0.164 119.218 119.070 -0.027 0.000 3.001 95 H HA 0.131 4.692 4.556 0.008 0.000 0.334 95 H C 1.798 177.135 175.328 0.015 0.000 1.034 95 H CA 0.659 56.699 56.048 -0.014 0.000 1.420 95 H CB 0.020 29.739 29.762 -0.072 0.000 1.405 95 H HN 0.465 nan 8.280 nan 0.000 0.593 96 F N 3.932 123.774 119.950 -0.179 0.000 2.236 96 F HA -0.166 4.366 4.527 0.008 0.000 0.302 96 F C 1.793 177.618 175.800 0.042 0.000 1.073 96 F CA 1.410 59.369 58.000 -0.069 0.000 1.336 96 F CB -0.243 38.649 39.000 -0.179 0.000 1.040 96 F HN 0.548 nan 8.300 nan 0.000 0.507 97 E N 0.286 120.135 120.200 -0.586 0.000 2.204 97 E HA -0.122 4.233 4.350 0.009 0.000 0.194 97 E C 2.193 178.762 176.600 -0.053 0.000 0.989 97 E CA 1.054 57.139 56.400 -0.525 0.000 0.824 97 E CB -0.079 29.436 29.700 -0.309 0.000 0.756 97 E HN 0.497 nan 8.360 nan 0.000 0.477 98 R N -0.104 120.450 120.500 0.089 0.000 2.161 98 R HA 0.100 4.445 4.340 0.009 0.000 0.213 98 R C 2.132 178.512 176.300 0.132 0.000 1.055 98 R CA 0.378 56.631 56.100 0.255 0.000 0.996 98 R CB 0.077 30.473 30.300 0.159 0.000 0.901 98 R HN 0.057 nan 8.270 nan 0.000 0.456 99 R N 0.735 121.256 120.500 0.034 0.000 2.090 99 R HA -0.043 4.303 4.340 0.009 0.000 0.228 99 R C 2.196 178.425 176.300 -0.118 0.000 1.110 99 R CA 0.985 57.090 56.100 0.009 0.000 0.973 99 R CB -0.044 30.287 30.300 0.050 0.000 0.869 99 R HN 0.088 nan 8.270 nan 0.000 0.440 100 K N 0.263 120.524 120.400 -0.232 0.000 1.980 100 K HA -0.120 4.206 4.320 0.009 0.000 0.208 100 K C 1.687 177.913 176.600 -0.625 0.000 1.043 100 K CA 1.371 57.394 56.287 -0.440 0.000 0.938 100 K CB -0.068 32.062 32.500 -0.617 0.000 0.724 100 K HN 0.049 nan 8.250 nan 0.000 0.438 101 Y N -0.763 119.251 120.300 -0.477 0.000 2.395 101 Y HA 0.001 4.556 4.550 0.008 0.000 0.293 101 Y C 1.217 176.449 175.900 -1.114 0.000 1.123 101 Y CA 0.651 58.250 58.100 -0.835 0.000 1.227 101 Y CB 0.139 37.964 38.460 -1.059 0.000 1.012 101 Y HN 0.055 nan 8.280 nan 0.000 0.552 102 F N -2.099 117.802 119.950 -0.081 0.000 2.683 102 F HA 0.275 4.806 4.527 0.007 0.000 0.306 102 F C -0.011 175.862 175.800 0.121 0.000 1.102 102 F CA -0.821 57.207 58.000 0.047 0.000 1.244 102 F CB -0.853 38.190 39.000 0.072 0.000 1.029 102 F HN 0.033 nan 8.300 nan 0.000 0.545 103 H N -0.733 118.400 119.070 0.104 0.000 2.776 103 H HA -0.201 4.365 4.556 0.016 0.000 0.300 103 H C 0.068 175.448 175.328 0.086 0.000 1.161 103 H CA 0.409 56.502 56.048 0.076 0.000 1.147 103 H CB -2.022 27.780 29.762 0.066 0.000 1.366 103 H HN 0.447 nan 8.280 nan 0.000 0.397 104 E N 1.255 121.549 120.200 0.155 0.000 2.360 104 E HA 0.240 4.595 4.350 0.009 0.000 0.269 104 E C 1.012 177.664 176.600 0.087 0.000 1.022 104 E CA 0.572 57.039 56.400 0.111 0.000 0.887 104 E CB 0.933 30.687 29.700 0.089 0.000 0.990 104 E HN 0.481 nan 8.360 nan 0.000 0.426 105 T N -1.064 113.532 114.554 0.070 0.000 2.919 105 T HA 0.171 4.527 4.350 0.009 0.000 0.282 105 T C 0.685 175.420 174.700 0.058 0.000 1.020 105 T CA -0.884 61.255 62.100 0.065 0.000 0.994 105 T CB 1.155 70.059 68.868 0.060 0.000 1.180 105 T HN 0.227 nan 8.240 nan 0.000 0.566 106 D N -0.011 120.428 120.400 0.066 0.000 2.178 106 D HA -0.114 4.531 4.640 0.009 0.000 0.201 106 D C 1.805 178.143 176.300 0.063 0.000 0.980 106 D CA 0.866 54.915 54.000 0.081 0.000 0.842 106 D CB 0.052 40.898 40.800 0.076 0.000 0.948 106 D HN 0.547 nan 8.370 nan 0.000 0.472 107 E N 1.233 121.457 120.200 0.039 0.000 2.051 107 E HA -0.148 4.208 4.350 0.009 0.000 0.192 107 E C 1.539 178.135 176.600 -0.005 0.000 0.991 107 E CA 0.856 57.267 56.400 0.019 0.000 0.799 107 E CB -0.082 29.626 29.700 0.013 0.000 0.748 107 E HN 0.233 nan 8.360 nan 0.000 0.449 108 D N -0.089 120.304 120.400 -0.012 0.000 2.097 108 D HA -0.129 4.516 4.640 0.009 0.000 0.195 108 D C 2.148 178.414 176.300 -0.057 0.000 0.989 108 D CA 0.956 54.925 54.000 -0.052 0.000 0.827 108 D CB -0.316 40.467 40.800 -0.030 0.000 0.966 108 D HN 0.049 nan 8.370 nan 0.000 0.456 109 V N 1.137 121.037 119.914 -0.022 0.000 2.255 109 V HA -0.266 3.859 4.120 0.009 0.000 0.247 109 V C 2.615 178.676 176.094 -0.055 0.000 1.051 109 V CA 1.837 64.108 62.300 -0.048 0.000 1.018 109 V CB -0.493 31.322 31.823 -0.013 0.000 0.641 109 V HN 0.164 nan 8.190 nan 0.000 0.445 110 R N 0.057 120.569 120.500 0.020 0.000 2.096 110 R HA -0.215 4.131 4.340 0.009 0.000 0.240 110 R C 2.309 178.600 176.300 -0.014 0.000 1.139 110 R CA 2.192 58.322 56.100 0.052 0.000 0.952 110 R CB -0.260 30.082 30.300 0.069 0.000 0.854 110 R HN 0.650 nan 8.270 nan 0.000 0.436 111 E N 0.189 120.359 120.200 -0.051 0.000 2.150 111 E HA -0.169 4.186 4.350 0.009 0.000 0.193 111 E C 1.946 178.478 176.600 -0.114 0.000 0.985 111 E CA 0.987 57.334 56.400 -0.089 0.000 0.814 111 E CB 0.015 29.635 29.700 -0.133 0.000 0.752 111 E HN 0.428 nan 8.360 nan 0.000 0.466 112 K N 0.593 120.920 120.400 -0.121 0.000 2.155 112 K HA -0.078 4.248 4.320 0.009 0.000 0.203 112 K C 2.183 178.723 176.600 -0.099 0.000 1.052 112 K CA 0.419 56.633 56.287 -0.122 0.000 0.948 112 K CB -0.050 32.379 32.500 -0.118 0.000 0.728 112 K HN 0.002 nan 8.250 nan 0.000 0.448 113 L N 1.576 122.739 121.223 -0.100 0.000 2.093 113 L HA -0.157 4.188 4.340 0.009 0.000 0.208 113 L C 2.387 179.220 176.870 -0.062 0.000 1.085 113 L CA 1.680 56.463 54.840 -0.095 0.000 0.755 113 L CB -0.390 41.599 42.059 -0.117 0.000 0.904 113 L HN 0.140 nan 8.230 nan 0.000 0.435 114 Q N -0.744 119.027 119.800 -0.049 0.000 2.119 114 Q HA -0.159 4.186 4.340 0.009 0.000 0.201 114 Q C 2.107 178.080 176.000 -0.044 0.000 0.972 114 Q CA 1.656 57.436 55.803 -0.038 0.000 0.847 114 Q CB -0.172 28.548 28.738 -0.030 0.000 0.903 114 Q HN 0.644 nan 8.270 nan 0.000 0.433 115 A N -0.286 122.499 122.820 -0.059 0.000 1.929 115 A HA -0.109 4.217 4.320 0.009 0.000 0.216 115 A C 2.208 179.763 177.584 -0.048 0.000 1.176 115 A CA 1.507 53.510 52.037 -0.056 0.000 0.628 115 A CB -0.457 18.497 19.000 -0.077 0.000 0.816 115 A HN 0.394 nan 8.150 nan 0.000 0.444 116 S N 0.026 115.694 115.700 -0.054 0.000 2.355 116 S HA -0.065 4.411 4.470 0.009 0.000 0.222 116 S C 1.821 176.394 174.600 -0.044 0.000 1.031 116 S CA 1.399 59.571 58.200 -0.047 0.000 0.993 116 S CB -0.430 62.742 63.200 -0.048 0.000 0.859 116 S HN 0.516 nan 8.310 nan 0.000 0.453 117 L N 1.316 122.512 121.223 -0.046 0.000 2.093 117 L HA -0.067 4.278 4.340 0.009 0.000 0.208 117 L C 2.511 179.361 176.870 -0.034 0.000 1.085 117 L CA 1.134 55.948 54.840 -0.043 0.000 0.755 117 L CB -0.428 41.603 42.059 -0.046 0.000 0.904 117 L HN 0.290 nan 8.230 nan 0.000 0.435 118 K N 0.259 120.641 120.400 -0.030 0.000 2.209 118 K HA -0.128 4.197 4.320 0.009 0.000 0.204 118 K C 1.154 177.741 176.600 -0.021 0.000 1.048 118 K CA 1.082 57.356 56.287 -0.022 0.000 0.940 118 K CB 0.127 32.615 32.500 -0.019 0.000 0.729 118 K HN 0.327 nan 8.250 nan 0.000 0.451 119 N N 1.286 119.970 118.700 -0.026 0.000 2.273 119 N HA 0.047 4.792 4.740 0.009 0.000 0.231 119 N C -0.933 174.559 175.510 -0.030 0.000 1.134 119 N CA 0.105 53.140 53.050 -0.024 0.000 0.856 119 N CB 0.294 38.767 38.487 -0.025 0.000 1.068 119 N HN 0.254 nan 8.380 nan 0.000 0.510 120 N N 0.532 119.212 118.700 -0.034 0.000 2.735 120 N HA -0.170 4.576 4.740 0.009 0.000 0.248 120 N C -0.945 174.529 175.510 -0.060 0.000 1.083 120 N CA 0.224 53.249 53.050 -0.041 0.000 0.703 120 N CB -1.042 37.426 38.487 -0.032 0.000 1.005 120 N HN 0.269 nan 8.380 nan 0.000 0.550 121 L N 0.237 121.423 121.223 -0.062 0.000 2.344 121 L HA 0.454 4.800 4.340 0.009 0.000 0.272 121 L C 0.514 177.327 176.870 -0.094 0.000 1.035 121 L CA -0.697 54.096 54.840 -0.079 0.000 0.807 121 L CB 1.350 43.380 42.059 -0.047 0.000 1.237 121 L HN -0.012 nan 8.230 nan 0.000 0.442 122 K N 1.239 121.544 120.400 -0.157 0.000 2.138 122 K HA 0.725 5.050 4.320 0.009 0.000 0.263 122 K C -0.741 175.890 176.600 0.052 0.000 0.965 122 K CA -0.494 55.720 56.287 -0.122 0.000 0.868 122 K CB 1.969 34.261 32.500 -0.346 0.000 1.083 122 K HN 0.663 nan 8.250 nan 0.000 0.443 123 A N 2.030 124.894 122.820 0.073 0.000 2.350 123 A HA 0.539 4.865 4.320 0.009 0.000 0.324 123 A C -0.859 176.769 177.584 0.074 0.000 1.118 123 A CA -0.740 51.347 52.037 0.083 0.000 0.783 123 A CB 1.187 20.173 19.000 -0.023 0.000 1.236 123 A HN 0.429 nan 8.150 nan 0.000 0.457 124 V N 3.016 122.974 119.914 0.074 0.000 2.328 124 V HA 0.356 4.481 4.120 0.009 0.000 0.278 124 V C -0.329 175.718 176.094 -0.078 0.000 1.021 124 V CA -0.431 61.859 62.300 -0.018 0.000 0.838 124 V CB 1.062 32.889 31.823 0.007 0.000 0.999 124 V HN 0.604 nan 8.190 nan 0.000 0.447 125 V N 4.345 124.199 119.914 -0.099 0.000 2.370 125 V HA 0.376 4.501 4.120 0.009 0.000 0.279 125 V C 0.182 176.260 176.094 -0.026 0.000 1.029 125 V CA -0.427 61.784 62.300 -0.148 0.000 0.870 125 V CB 1.340 32.915 31.823 -0.414 0.000 0.984 125 V HN 0.941 nan 8.190 nan 0.000 0.451 126 C N 5.783 125.057 119.300 -0.044 0.000 2.365 126 C HA 0.974 5.440 4.460 0.009 0.000 0.349 126 C C -0.158 174.896 174.990 0.106 0.000 1.191 126 C CA -0.657 58.291 59.018 -0.116 0.000 2.114 126 C CB 0.234 27.860 27.740 -0.190 0.000 2.367 126 C HN 0.926 nan 8.230 nan 0.000 0.530 127 F N -0.947 119.003 119.950 -0.000 0.000 2.900 127 F HA 0.829 5.361 4.527 0.009 0.000 0.321 127 F C -0.322 175.505 175.800 0.045 0.000 1.160 127 F CA -0.197 57.838 58.000 0.059 0.000 0.890 127 F CB 0.829 39.924 39.000 0.158 0.000 1.334 127 F HN 1.117 nan 8.300 nan 0.000 0.459 128 G N 0.435 109.438 108.800 0.339 0.000 2.358 128 G HA2 0.451 4.416 3.960 0.009 0.000 0.303 128 G HA3 0.451 4.416 3.960 0.009 0.000 0.303 128 G C -2.315 172.716 174.900 0.219 0.000 1.537 128 G CA -0.545 44.705 45.100 0.249 0.000 0.928 128 G HN 1.089 nan 8.290 nan 0.000 0.656 129 E N 0.083 120.466 120.200 0.305 0.000 2.250 129 E HA 0.699 5.054 4.350 0.009 0.000 0.269 129 E C 0.529 177.263 176.600 0.223 0.000 1.018 129 E CA -0.024 56.517 56.400 0.234 0.000 0.873 129 E CB 1.626 31.462 29.700 0.226 0.000 1.134 129 E HN 0.962 nan 8.360 nan 0.000 0.403 130 S N 1.760 117.550 115.700 0.148 0.000 2.681 130 S HA 0.135 4.610 4.470 0.009 0.000 0.270 130 S C 1.195 175.913 174.600 0.196 0.000 1.209 130 S CA -0.566 57.711 58.200 0.129 0.000 0.988 130 S CB 0.747 63.987 63.200 0.067 0.000 1.006 130 S HN 0.561 nan 8.310 nan 0.000 0.558 131 L N 0.894 122.232 121.223 0.192 0.000 2.046 131 L HA -0.028 4.318 4.340 0.009 0.000 0.208 131 L C 2.557 179.481 176.870 0.089 0.000 1.077 131 L CA 2.395 57.353 54.840 0.196 0.000 0.747 131 L CB -1.307 40.850 42.059 0.163 0.000 0.896 131 L HN 1.023 nan 8.230 nan 0.000 0.432 132 E N -0.975 119.264 120.200 0.066 0.000 2.077 132 E HA -0.287 4.069 4.350 0.009 0.000 0.193 132 E C 2.063 178.678 176.600 0.024 0.000 0.989 132 E CA 1.555 57.977 56.400 0.037 0.000 0.800 132 E CB -0.166 29.555 29.700 0.034 0.000 0.746 132 E HN 0.723 nan 8.360 nan 0.000 0.452 133 Q N -0.113 119.709 119.800 0.036 0.000 2.167 133 Q HA -0.135 4.211 4.340 0.009 0.000 0.202 133 Q C 2.278 178.273 176.000 -0.009 0.000 0.970 133 Q CA 1.131 56.949 55.803 0.025 0.000 0.855 133 Q CB -0.125 28.643 28.738 0.050 0.000 0.911 133 Q HN 0.166 nan 8.270 nan 0.000 0.438 134 R N 1.050 121.530 120.500 -0.033 0.000 2.115 134 R HA -0.109 4.237 4.340 0.009 0.000 0.226 134 R C 1.550 177.770 176.300 -0.133 0.000 1.100 134 R CA 1.034 57.045 56.100 -0.147 0.000 0.980 134 R CB 0.222 30.309 30.300 -0.356 0.000 0.875 134 R HN 0.293 nan 8.270 nan 0.000 0.445 135 E N 0.129 120.285 120.200 -0.075 0.000 2.208 135 E HA -0.146 4.209 4.350 0.009 0.000 0.193 135 E C 1.337 177.911 176.600 -0.044 0.000 0.988 135 E CA 0.675 57.041 56.400 -0.058 0.000 0.828 135 E CB 0.181 29.866 29.700 -0.025 0.000 0.763 135 E HN 0.482 nan 8.360 nan 0.000 0.478 136 Q N 0.583 120.363 119.800 -0.033 0.000 2.365 136 Q HA 0.052 4.398 4.340 0.009 0.000 0.203 136 Q C -0.271 175.710 176.000 -0.032 0.000 0.929 136 Q CA 0.056 55.844 55.803 -0.025 0.000 0.948 136 Q CB 0.050 28.780 28.738 -0.012 0.000 1.043 136 Q HN 0.200 nan 8.270 nan 0.000 0.505 137 N N 1.547 120.217 118.700 -0.050 0.000 2.746 137 N HA -0.147 4.598 4.740 0.009 0.000 0.250 137 N C -0.380 175.107 175.510 -0.039 0.000 1.055 137 N CA 0.714 53.731 53.050 -0.055 0.000 0.699 137 N CB -0.959 37.501 38.487 -0.046 0.000 0.919 137 N HN 0.458 nan 8.380 nan 0.000 0.548 138 K N -0.860 119.520 120.400 -0.033 0.000 2.469 138 K HA 0.149 4.475 4.320 0.009 0.000 0.204 138 K C 1.283 177.881 176.600 -0.004 0.000 1.047 138 K CA -0.059 56.219 56.287 -0.015 0.000 1.072 138 K CB 0.562 33.060 32.500 -0.003 0.000 0.863 138 K HN 0.092 nan 8.250 nan 0.000 0.530 139 T N 2.183 116.727 114.554 -0.017 0.000 2.597 139 T HA -0.194 4.162 4.350 0.009 0.000 0.267 139 T C 1.800 176.512 174.700 0.020 0.000 1.053 139 T CA 1.482 63.588 62.100 0.010 0.000 1.165 139 T CB -0.157 68.693 68.868 -0.030 0.000 0.863 139 T HN 0.182 nan 8.240 nan 0.000 0.427 140 I N 0.639 121.203 120.570 -0.010 0.000 2.163 140 I HA -0.184 3.992 4.170 0.009 0.000 0.243 140 I C 2.793 178.902 176.117 -0.013 0.000 1.085 140 I CA 1.497 62.787 61.300 -0.016 0.000 1.347 140 I CB -0.406 37.578 38.000 -0.028 0.000 1.044 140 I HN 0.384 nan 8.210 nan 0.000 0.408 141 E N 0.763 120.956 120.200 -0.011 0.000 2.085 141 E HA -0.202 4.154 4.350 0.009 0.000 0.194 141 E C 2.267 178.865 176.600 -0.004 0.000 0.994 141 E CA 1.566 57.959 56.400 -0.012 0.000 0.801 141 E CB 0.171 29.865 29.700 -0.010 0.000 0.743 141 E HN 0.284 nan 8.360 nan 0.000 0.453 142 V N 1.355 121.281 119.914 0.019 0.000 2.323 142 V HA -0.233 3.892 4.120 0.009 0.000 0.244 142 V C 2.394 178.514 176.094 0.044 0.000 1.041 142 V CA 1.114 63.439 62.300 0.041 0.000 1.025 142 V CB -0.347 31.521 31.823 0.075 0.000 0.656 142 V HN 0.375 nan 8.190 nan 0.000 0.451 143 I N 0.449 121.057 120.570 0.063 0.000 2.286 143 I HA -0.194 3.981 4.170 0.009 0.000 0.248 143 I C 2.492 178.557 176.117 -0.088 0.000 1.115 143 I CA 1.808 63.143 61.300 0.059 0.000 1.392 143 I CB -1.554 36.508 38.000 0.103 0.000 1.065 143 I HN 0.351 nan 8.210 nan 0.000 0.418 144 T N 0.377 114.886 114.554 -0.074 0.000 2.737 144 T HA -0.190 4.166 4.350 0.009 0.000 0.265 144 T C 2.023 176.639 174.700 -0.140 0.000 1.038 144 T CA 1.264 63.295 62.100 -0.114 0.000 1.144 144 T CB -0.065 68.757 68.868 -0.076 0.000 0.866 144 T HN 0.254 nan 8.240 nan 0.000 0.434 145 K N 0.691 121.036 120.400 -0.091 0.000 2.097 145 K HA -0.089 4.237 4.320 0.009 0.000 0.206 145 K C 2.496 179.030 176.600 -0.110 0.000 1.049 145 K CA 1.150 57.386 56.287 -0.084 0.000 0.933 145 K CB -0.013 32.465 32.500 -0.037 0.000 0.717 145 K HN 0.398 nan 8.250 nan 0.000 0.442 146 Q N -0.235 119.499 119.800 -0.109 0.000 2.119 146 Q HA -0.113 4.232 4.340 0.009 0.000 0.201 146 Q C 2.056 177.885 176.000 -0.284 0.000 0.972 146 Q CA 1.297 57.041 55.803 -0.097 0.000 0.847 146 Q CB 0.160 28.898 28.738 -0.000 0.000 0.903 146 Q HN 0.137 nan 8.270 nan 0.000 0.433 147 V N 1.185 120.771 119.914 -0.546 0.000 2.453 147 V HA -0.193 3.932 4.120 0.009 0.000 0.247 147 V C 1.909 177.478 176.094 -0.876 0.000 1.048 147 V CA 1.501 63.261 62.300 -0.901 0.000 1.049 147 V CB -0.310 31.080 31.823 -0.723 0.000 0.672 147 V HN 0.248 nan 8.190 nan 0.000 0.457 148 K N 0.160 120.276 120.400 -0.473 0.000 2.442 148 K HA 0.012 4.337 4.320 0.009 0.000 0.198 148 K C 2.035 178.469 176.600 -0.278 0.000 1.042 148 K CA 0.945 57.032 56.287 -0.335 0.000 0.958 148 K CB -0.169 32.213 32.500 -0.196 0.000 0.766 148 K HN 0.486 nan 8.250 nan 0.000 0.474 149 A N 0.625 123.286 122.820 -0.264 0.000 2.119 149 A HA -0.087 4.238 4.320 0.009 0.000 0.217 149 A C 1.514 179.098 177.584 -0.001 0.000 1.153 149 A CA 0.954 52.943 52.037 -0.080 0.000 0.692 149 A CB -0.259 18.760 19.000 0.032 0.000 0.799 149 A HN 0.471 nan 8.150 nan 0.000 0.458 150 F N -5.127 114.784 119.950 -0.065 0.000 2.912 150 F HA 0.311 4.842 4.527 0.007 0.000 0.357 150 F C 1.155 176.924 175.800 -0.053 0.000 1.003 150 F CA 0.118 58.085 58.000 -0.054 0.000 1.132 150 F CB -0.095 38.875 39.000 -0.049 0.000 1.055 150 F HN -0.133 nan 8.300 nan 0.000 0.572 151 V N 3.103 122.664 119.914 -0.588 0.000 2.660 151 V HA -0.270 3.855 4.120 0.009 0.000 0.257 151 V C 2.006 178.071 176.094 -0.048 0.000 1.088 151 V CA 2.863 65.008 62.300 -0.258 0.000 1.106 151 V CB -0.643 30.976 31.823 -0.341 0.000 0.686 151 V HN 0.597 nan 8.190 nan 0.000 0.481 152 D N -0.631 119.740 120.400 -0.047 0.000 2.224 152 D HA -0.182 4.464 4.640 0.009 0.000 0.205 152 D C 2.018 178.330 176.300 0.020 0.000 0.965 152 D CA 1.011 55.012 54.000 0.001 0.000 0.852 152 D CB -0.502 40.294 40.800 -0.007 0.000 0.947 152 D HN 0.493 nan 8.370 nan 0.000 0.494 153 L N 0.522 121.760 121.223 0.024 0.000 2.131 153 L HA -0.049 4.296 4.340 0.009 0.000 0.210 153 L C 1.381 178.230 176.870 -0.035 0.000 1.092 153 L CA 0.442 55.290 54.840 0.014 0.000 0.759 153 L CB -0.580 41.505 42.059 0.043 0.000 0.903 153 L HN -0.068 nan 8.230 nan 0.000 0.435 154 I N 2.666 123.183 120.570 -0.087 0.000 3.051 154 I HA -0.155 4.021 4.170 0.009 0.000 0.290 154 I C 0.941 176.879 176.117 -0.298 0.000 1.166 154 I CA -0.102 61.016 61.300 -0.304 0.000 1.479 154 I CB -0.104 37.488 38.000 -0.680 0.000 1.505 154 I HN 0.298 nan 8.210 nan 0.000 0.654 155 D N 4.239 124.539 120.400 -0.167 0.000 2.312 155 D HA -0.131 4.514 4.640 0.009 0.000 0.211 155 D C 0.568 176.824 176.300 -0.072 0.000 0.964 155 D CA 0.532 54.489 54.000 -0.071 0.000 0.877 155 D CB -0.048 40.735 40.800 -0.028 0.000 0.924 155 D HN 0.637 nan 8.370 nan 0.000 0.515 156 N N -0.803 117.765 118.700 -0.219 0.000 2.655 156 N HA 0.101 4.846 4.740 0.009 0.000 0.277 156 N C -0.967 174.451 175.510 -0.153 0.000 1.177 156 N CA -0.577 52.433 53.050 -0.066 0.000 0.882 156 N CB 0.487 38.963 38.487 -0.018 0.000 1.481 156 N HN -0.263 nan 8.380 nan 0.000 0.547 157 F N 1.418 121.393 119.950 0.041 0.000 2.772 157 F HA 0.082 4.615 4.527 0.009 0.000 0.301 157 F C 0.972 176.806 175.800 0.056 0.000 1.250 157 F CA 0.205 58.234 58.000 0.049 0.000 1.441 157 F CB 0.117 39.143 39.000 0.044 0.000 1.112 157 F HN 0.542 nan 8.300 nan 0.000 0.563 158 D N -1.493 118.989 120.400 0.137 0.000 2.454 158 D HA 0.027 4.673 4.640 0.009 0.000 0.219 158 D C 1.525 177.884 176.300 0.098 0.000 1.081 158 D CA 0.428 54.504 54.000 0.128 0.000 0.867 158 D CB -0.058 40.812 40.800 0.117 0.000 1.054 158 D HN 0.056 nan 8.370 nan 0.000 0.500 159 N N -0.064 118.658 118.700 0.037 0.000 2.336 159 N HA 0.057 4.802 4.740 0.009 0.000 0.189 159 N C -0.394 175.117 175.510 0.001 0.000 1.113 159 N CA 0.228 53.286 53.050 0.013 0.000 0.858 159 N CB 1.687 40.156 38.487 -0.029 0.000 0.970 159 N HN -0.013 nan 8.380 nan 0.000 0.471 160 V N 1.720 121.620 119.914 -0.023 0.000 2.487 160 V HA 0.444 4.570 4.120 0.009 0.000 0.298 160 V C -0.539 175.550 176.094 -0.009 0.000 1.028 160 V CA -0.813 61.469 62.300 -0.031 0.000 0.860 160 V CB 2.026 33.800 31.823 -0.082 0.000 0.991 160 V HN -0.152 nan 8.190 nan 0.000 0.427 161 I N 5.356 125.899 120.570 -0.045 0.000 2.474 161 I HA 0.492 4.668 4.170 0.009 0.000 0.294 161 I C -0.238 175.858 176.117 -0.034 0.000 1.005 161 I CA -0.180 61.051 61.300 -0.114 0.000 1.113 161 I CB 1.765 39.503 38.000 -0.437 0.000 1.289 161 I HN 0.366 nan 8.210 nan 0.000 0.436 162 L N 5.882 127.134 121.223 0.049 0.000 2.334 162 L HA 0.734 5.080 4.340 0.009 0.000 0.275 162 L C -0.795 176.065 176.870 -0.017 0.000 1.036 162 L CA -0.995 53.939 54.840 0.155 0.000 0.807 162 L CB 1.656 43.940 42.059 0.375 0.000 1.231 162 L HN 0.217 nan 8.230 nan 0.000 0.438 163 V N 2.099 121.899 119.914 -0.190 0.000 2.525 163 V HA 0.229 4.355 4.120 0.009 0.000 0.299 163 V C -1.090 174.610 176.094 -0.657 0.000 1.034 163 V CA -0.669 61.451 62.300 -0.300 0.000 0.863 163 V CB 1.776 33.464 31.823 -0.226 0.000 0.999 163 V HN 0.473 nan 8.190 nan 0.000 0.423 164 Y N 4.121 124.075 120.300 -0.576 0.000 2.350 164 Y HA 0.519 5.074 4.550 0.008 0.000 0.340 164 Y C 0.244 175.925 175.900 -0.364 0.000 1.006 164 Y CA -0.704 57.053 58.100 -0.572 0.000 1.166 164 Y CB 1.031 39.312 38.460 -0.299 0.000 1.168 164 Y HN 0.698 nan 8.280 nan 0.000 0.502 165 E N 8.838 128.459 120.200 -0.965 0.000 2.114 165 E HA 0.239 4.595 4.350 0.009 0.000 0.266 165 E C -2.615 173.355 176.600 -1.049 0.000 0.896 165 E CA -2.323 53.536 56.400 -0.901 0.000 0.750 165 E CB 1.215 30.530 29.700 -0.642 0.000 1.121 165 E HN 0.453 nan 8.360 nan 0.000 0.413 166 P HA 0.064 nan 4.420 nan 0.000 0.247 166 P C 0.672 177.450 177.300 -0.870 0.000 1.756 166 P CA -0.025 62.557 63.100 -0.863 0.000 1.117 166 P CB 0.179 31.403 31.700 -0.793 0.000 1.869 167 L N 1.650 122.519 121.223 -0.589 0.000 2.081 167 L HA -0.150 4.196 4.340 0.009 0.000 0.212 167 L C 2.505 179.160 176.870 -0.358 0.000 1.080 167 L CA 1.568 56.072 54.840 -0.560 0.000 0.754 167 L CB -1.190 40.636 42.059 -0.389 0.000 0.893 167 L HN 0.411 nan 8.230 nan 0.000 0.433 168 W N 0.455 121.664 121.300 -0.152 0.000 2.480 168 W HA -0.004 4.661 4.660 0.008 0.000 0.257 168 W C 1.431 177.914 176.519 -0.060 0.000 1.235 168 W CA 0.744 58.045 57.345 -0.073 0.000 1.218 168 W CB -0.616 28.834 29.460 -0.018 0.000 1.131 168 W HN 0.184 nan 8.180 nan 0.000 0.606 169 A N 0.317 122.654 122.820 -0.806 0.000 2.508 169 A HA 0.293 4.618 4.320 0.009 0.000 0.250 169 A C 0.410 177.733 177.584 -0.435 0.000 1.208 169 A CA -0.234 51.390 52.037 -0.688 0.000 0.960 169 A CB -0.100 18.154 19.000 -1.244 0.000 1.099 169 A HN 0.053 nan 8.150 nan 0.000 0.542 170 I N 1.340 121.649 120.570 -0.436 0.000 2.287 170 I HA 0.394 4.570 4.170 0.009 0.000 0.290 170 I C 1.265 177.275 176.117 -0.179 0.000 1.069 170 I CA 0.861 61.965 61.300 -0.326 0.000 1.237 170 I CB -0.408 37.300 38.000 -0.487 0.000 1.418 170 I HN 0.463 nan 8.210 nan 0.000 0.481 171 G N 4.652 113.394 108.800 -0.096 0.000 2.149 171 G HA2 -0.270 3.695 3.960 0.009 0.000 0.235 171 G HA3 -0.270 3.695 3.960 0.009 0.000 0.235 171 G C 0.598 175.487 174.900 -0.018 0.000 1.018 171 G CA 0.606 45.688 45.100 -0.030 0.000 0.728 171 G HN 0.662 nan 8.290 nan 0.000 0.508 172 T N -4.376 110.162 114.554 -0.027 0.000 2.969 172 T HA 0.496 4.851 4.350 0.009 0.000 0.258 172 T C 2.198 176.912 174.700 0.022 0.000 0.962 172 T CA 1.610 63.715 62.100 0.009 0.000 0.903 172 T CB 0.810 69.697 68.868 0.032 0.000 1.177 172 T HN 2.090 nan 8.240 nan 0.000 0.511 173 G N 1.718 110.522 108.800 0.008 0.000 2.176 173 G HA2 -0.178 3.788 3.960 0.009 0.000 0.232 173 G HA3 -0.178 3.788 3.960 0.009 0.000 0.232 173 G C -0.004 174.920 174.900 0.041 0.000 0.986 173 G CA -0.113 45.000 45.100 0.021 0.000 0.643 173 G HN 0.577 nan 8.290 nan 0.000 0.522 174 K N 0.751 121.185 120.400 0.057 0.000 2.087 174 K HA 0.705 5.031 4.320 0.009 0.000 0.255 174 K C -0.114 176.518 176.600 0.055 0.000 0.988 174 K CA -0.023 56.340 56.287 0.126 0.000 0.915 174 K CB 1.258 33.931 32.500 0.288 0.000 1.043 174 K HN 0.148 nan 8.250 nan 0.000 0.457 175 T N 0.345 114.964 114.554 0.108 0.000 2.861 175 T HA 0.496 4.851 4.350 0.009 0.000 0.287 175 T C -0.797 173.975 174.700 0.119 0.000 1.003 175 T CA -0.727 61.398 62.100 0.042 0.000 0.977 175 T CB 1.782 70.677 68.868 0.046 0.000 0.996 175 T HN 0.564 nan 8.240 nan 0.000 0.448 176 A N 2.639 125.471 122.820 0.020 0.000 2.301 176 A HA 0.699 5.024 4.320 0.009 0.000 0.298 176 A C 0.708 178.364 177.584 0.119 0.000 1.185 176 A CA -0.658 51.483 52.037 0.173 0.000 0.830 176 A CB 0.102 19.134 19.000 0.052 0.000 1.112 176 A HN 0.866 nan 8.150 nan 0.000 0.508 177 T N 0.607 115.247 114.554 0.144 0.000 2.934 177 T HA 0.524 4.880 4.350 0.009 0.000 0.283 177 T C -2.062 172.635 174.700 -0.007 0.000 1.005 177 T CA -1.755 60.376 62.100 0.052 0.000 1.041 177 T CB 1.297 70.200 68.868 0.059 0.000 1.042 177 T HN 0.247 nan 8.240 nan 0.000 0.505 178 P HA -0.168 nan 4.420 nan 0.000 0.216 178 P C 1.593 178.852 177.300 -0.070 0.000 1.153 178 P CA 1.114 64.148 63.100 -0.110 0.000 0.858 178 P CB 0.083 31.733 31.700 -0.084 0.000 0.789 179 E N 0.053 120.238 120.200 -0.025 0.000 2.153 179 E HA -0.212 4.144 4.350 0.009 0.000 0.194 179 E C 1.928 178.537 176.600 0.015 0.000 0.988 179 E CA 1.230 57.625 56.400 -0.008 0.000 0.811 179 E CB -1.045 28.656 29.700 0.001 0.000 0.746 179 E HN 0.461 nan 8.360 nan 0.000 0.466 180 Q N 0.635 120.464 119.800 0.049 0.000 2.083 180 Q HA 0.033 4.378 4.340 0.009 0.000 0.198 180 Q C 2.288 178.370 176.000 0.137 0.000 0.969 180 Q CA 1.389 57.253 55.803 0.102 0.000 0.838 180 Q CB -0.186 28.666 28.738 0.190 0.000 0.900 180 Q HN 0.366 nan 8.270 nan 0.000 0.436 181 A N 0.911 123.799 122.820 0.115 0.000 1.898 181 A HA -0.263 4.062 4.320 0.009 0.000 0.216 181 A C 2.059 179.703 177.584 0.101 0.000 1.181 181 A CA 1.682 53.811 52.037 0.154 0.000 0.620 181 A CB -0.527 18.388 19.000 -0.142 0.000 0.819 181 A HN 0.272 nan 8.150 nan 0.000 0.442 182 Q N 0.219 120.005 119.800 -0.022 0.000 2.061 182 Q HA -0.126 4.219 4.340 0.009 0.000 0.204 182 Q C 1.801 177.827 176.000 0.044 0.000 0.984 182 Q CA 1.956 57.745 55.803 -0.024 0.000 0.846 182 Q CB -0.679 28.033 28.738 -0.044 0.000 0.902 182 Q HN 0.620 nan 8.270 nan 0.000 0.421 183 L N -0.739 120.502 121.223 0.031 0.000 2.043 183 L HA -0.213 4.132 4.340 0.009 0.000 0.212 183 L C 2.319 179.195 176.870 0.009 0.000 1.075 183 L CA 1.310 56.161 54.840 0.018 0.000 0.752 183 L CB -0.465 41.598 42.059 0.007 0.000 0.891 183 L HN 0.157 nan 8.230 nan 0.000 0.432 184 V N -1.447 118.466 119.914 -0.003 0.000 2.453 184 V HA -0.270 3.856 4.120 0.009 0.000 0.247 184 V C 2.277 178.325 176.094 -0.077 0.000 1.048 184 V CA 1.587 63.813 62.300 -0.123 0.000 1.049 184 V CB -0.725 30.849 31.823 -0.416 0.000 0.672 184 V HN 0.412 nan 8.190 nan 0.000 0.457 185 H N 0.350 119.368 119.070 -0.086 0.000 2.387 185 H HA -0.140 4.422 4.556 0.010 0.000 0.299 185 H C 2.297 177.630 175.328 0.008 0.000 1.090 185 H CA 1.975 58.020 56.048 -0.005 0.000 1.332 185 H CB -0.101 29.683 29.762 0.037 0.000 1.386 185 H HN 0.346 nan 8.280 nan 0.000 0.516 186 K N 0.488 120.961 120.400 0.121 0.000 2.057 186 K HA -0.159 4.166 4.320 0.009 0.000 0.207 186 K C 1.637 178.255 176.600 0.030 0.000 1.049 186 K CA 1.432 57.758 56.287 0.064 0.000 0.931 186 K CB 0.219 32.743 32.500 0.039 0.000 0.714 186 K HN 0.195 nan 8.250 nan 0.000 0.440 187 E N 0.698 120.903 120.200 0.007 0.000 2.208 187 E HA -0.112 4.243 4.350 0.009 0.000 0.193 187 E C 2.000 178.591 176.600 -0.015 0.000 0.988 187 E CA 0.779 57.171 56.400 -0.014 0.000 0.828 187 E CB -0.033 29.648 29.700 -0.032 0.000 0.763 187 E HN 0.454 nan 8.360 nan 0.000 0.478 188 I N 0.444 121.009 120.570 -0.008 0.000 2.252 188 I HA -0.212 3.964 4.170 0.009 0.000 0.245 188 I C 2.675 178.807 176.117 0.024 0.000 1.102 188 I CA 0.818 62.126 61.300 0.013 0.000 1.385 188 I CB -0.166 37.867 38.000 0.055 0.000 1.064 188 I HN -0.017 nan 8.210 nan 0.000 0.414 189 R N 1.458 121.981 120.500 0.038 0.000 2.148 189 R HA -0.187 4.158 4.340 0.009 0.000 0.227 189 R C 2.259 178.566 176.300 0.011 0.000 1.103 189 R CA 1.307 57.432 56.100 0.041 0.000 0.983 189 R CB -0.045 30.288 30.300 0.056 0.000 0.874 189 R HN 0.209 nan 8.270 nan 0.000 0.451 190 K N 0.504 120.904 120.400 -0.000 0.000 2.062 190 K HA -0.078 4.247 4.320 0.009 0.000 0.205 190 K C 1.919 178.503 176.600 -0.027 0.000 1.051 190 K CA 1.325 57.604 56.287 -0.014 0.000 0.941 190 K CB -0.038 32.452 32.500 -0.016 0.000 0.719 190 K HN 0.178 nan 8.250 nan 0.000 0.440 191 I N 0.852 121.401 120.570 -0.034 0.000 2.208 191 I HA -0.290 3.885 4.170 0.009 0.000 0.245 191 I C 2.147 178.234 176.117 -0.049 0.000 1.097 191 I CA 1.048 62.314 61.300 -0.056 0.000 1.363 191 I CB -0.207 37.741 38.000 -0.087 0.000 1.051 191 I HN 0.002 nan 8.210 nan 0.000 0.413 192 V N 0.829 120.728 119.914 -0.025 0.000 2.343 192 V HA -0.292 3.833 4.120 0.009 0.000 0.247 192 V C 2.519 178.594 176.094 -0.032 0.000 1.051 192 V CA 1.819 64.120 62.300 0.002 0.000 1.036 192 V CB -0.727 31.130 31.823 0.056 0.000 0.654 192 V HN 0.414 nan 8.190 nan 0.000 0.451 193 K N 0.098 120.474 120.400 -0.040 0.000 2.026 193 K HA -0.235 4.090 4.320 0.009 0.000 0.208 193 K C 1.815 178.385 176.600 -0.051 0.000 1.048 193 K CA 1.970 58.223 56.287 -0.056 0.000 0.929 193 K CB -0.261 32.214 32.500 -0.042 0.000 0.713 193 K HN 0.418 nan 8.250 nan 0.000 0.439 194 D N -0.340 120.035 120.400 -0.042 0.000 2.263 194 D HA -0.107 4.538 4.640 0.009 0.000 0.208 194 D C 1.554 177.831 176.300 -0.038 0.000 0.971 194 D CA 1.650 55.627 54.000 -0.039 0.000 0.867 194 D CB 0.144 40.921 40.800 -0.039 0.000 0.929 194 D HN 0.511 nan 8.370 nan 0.000 0.492 195 T N -4.238 110.294 114.554 -0.037 0.000 2.958 195 T HA 0.118 4.474 4.350 0.009 0.000 0.256 195 T C 1.745 176.442 174.700 -0.006 0.000 0.983 195 T CA -0.153 61.932 62.100 -0.026 0.000 0.924 195 T CB -0.170 68.677 68.868 -0.035 0.000 1.136 195 T HN 0.090 nan 8.240 nan 0.000 0.506 196 C N 1.072 120.362 119.300 -0.017 0.000 3.270 196 C HA 0.763 5.228 4.460 0.009 0.000 0.369 196 C C 1.387 176.306 174.990 -0.117 0.000 1.326 196 C CA 0.007 59.014 59.018 -0.019 0.000 1.846 196 C CB -0.175 27.591 27.740 0.043 0.000 2.534 196 C HN 1.015 nan 8.230 nan 0.000 0.649 197 G N 0.721 109.447 108.800 -0.123 0.000 2.465 197 G HA2 -0.010 3.955 3.960 0.009 0.000 0.681 197 G HA3 -0.010 3.955 3.960 0.009 0.000 0.681 197 G C -0.032 174.777 174.900 -0.151 0.000 1.340 197 G CA 0.129 45.151 45.100 -0.129 0.000 0.884 197 G HN 0.196 nan 8.290 nan 0.000 0.650 198 E N 0.076 120.211 120.200 -0.108 0.000 2.152 198 E HA -0.049 4.307 4.350 0.009 0.000 0.192 198 E C 2.215 178.745 176.600 -0.116 0.000 0.983 198 E CA 1.312 57.655 56.400 -0.095 0.000 0.818 198 E CB -0.088 29.575 29.700 -0.062 0.000 0.758 198 E HN 0.554 nan 8.360 nan 0.000 0.467 199 K N 0.002 120.325 120.400 -0.129 0.000 2.057 199 K HA -0.180 4.146 4.320 0.009 0.000 0.207 199 K C 2.295 178.768 176.600 -0.211 0.000 1.049 199 K CA 1.532 57.741 56.287 -0.129 0.000 0.931 199 K CB -0.042 32.396 32.500 -0.104 0.000 0.714 199 K HN 0.030 nan 8.250 nan 0.000 0.440 200 Q N 0.450 120.017 119.800 -0.388 0.000 2.050 200 Q HA -0.106 4.239 4.340 0.009 0.000 0.202 200 Q C 2.054 177.743 176.000 -0.519 0.000 0.980 200 Q CA 1.864 57.179 55.803 -0.813 0.000 0.840 200 Q CB -0.477 27.292 28.738 -1.614 0.000 0.898 200 Q HN 0.360 nan 8.270 nan 0.000 0.424 201 A N 0.828 123.463 122.820 -0.309 0.000 1.972 201 A HA -0.178 4.148 4.320 0.009 0.000 0.219 201 A C 1.663 179.225 177.584 -0.036 0.000 1.169 201 A CA 1.531 53.501 52.037 -0.112 0.000 0.635 201 A CB -0.402 18.552 19.000 -0.077 0.000 0.810 201 A HN 0.311 nan 8.150 nan 0.000 0.446 202 N N -0.939 117.729 118.700 -0.053 0.000 2.412 202 N HA -0.059 4.686 4.740 0.009 0.000 0.184 202 N C 1.601 177.121 175.510 0.016 0.000 1.101 202 N CA 0.995 54.039 53.050 -0.009 0.000 0.881 202 N CB 0.145 38.620 38.487 -0.020 0.000 0.969 202 N HN 0.852 nan 8.380 nan 0.000 0.459 203 Q N 0.219 120.030 119.800 0.018 0.000 2.350 203 Q HA 0.186 4.532 4.340 0.009 0.000 0.225 203 Q C 0.479 176.563 176.000 0.141 0.000 0.878 203 Q CA -0.110 55.734 55.803 0.070 0.000 0.935 203 Q CB 0.809 29.583 28.738 0.060 0.000 1.099 203 Q HN 0.203 nan 8.270 nan 0.000 0.527 204 I N 2.247 122.923 120.570 0.177 0.000 2.474 204 I HA 0.231 4.407 4.170 0.009 0.000 0.287 204 I C -0.653 175.561 176.117 0.161 0.000 1.048 204 I CA -0.614 60.822 61.300 0.226 0.000 1.383 204 I CB 0.684 38.893 38.000 0.348 0.000 1.412 204 I HN 0.092 nan 8.210 nan 0.000 0.531 205 R N 7.192 127.770 120.500 0.130 0.000 2.357 205 R HA 0.532 4.878 4.340 0.009 0.000 0.296 205 R C -0.964 175.394 176.300 0.096 0.000 1.052 205 R CA -0.013 56.153 56.100 0.111 0.000 0.988 205 R CB 0.792 31.141 30.300 0.081 0.000 1.025 205 R HN 0.534 nan 8.270 nan 0.000 0.469 206 I N 5.101 125.756 120.570 0.142 0.000 2.420 206 I HA 0.261 4.437 4.170 0.009 0.000 0.282 206 I C -0.553 175.702 176.117 0.230 0.000 1.019 206 I CA -0.501 60.885 61.300 0.143 0.000 1.130 206 I CB 0.901 38.985 38.000 0.140 0.000 1.262 206 I HN 0.288 nan 8.210 nan 0.000 0.454 207 L N 5.212 126.527 121.223 0.152 0.000 2.379 207 L HA 0.416 4.761 4.340 0.009 0.000 0.269 207 L C -0.615 176.476 176.870 0.370 0.000 1.084 207 L CA -0.933 54.034 54.840 0.211 0.000 0.802 207 L CB 0.796 42.920 42.059 0.109 0.000 1.175 207 L HN 0.425 nan 8.230 nan 0.000 0.448 208 Y N 0.209 120.677 120.300 0.280 0.000 2.326 208 Y HA 0.479 5.035 4.550 0.010 0.000 0.337 208 Y C 0.717 176.726 175.900 0.182 0.000 1.023 208 Y CA -0.864 57.419 58.100 0.305 0.000 1.143 208 Y CB 1.689 40.308 38.460 0.265 0.000 1.183 208 Y HN 0.583 nan 8.280 nan 0.000 0.485 209 G N 3.867 112.345 108.800 -0.538 0.000 3.453 209 G HA2 0.282 4.247 3.960 0.009 0.000 0.263 209 G HA3 0.282 4.247 3.960 0.009 0.000 0.263 209 G C 0.577 175.053 174.900 -0.705 0.000 1.060 209 G CA 0.146 44.954 45.100 -0.486 0.000 0.793 209 G HN 1.014 nan 8.290 nan 0.000 0.532 210 G N 0.494 108.466 108.800 -1.380 0.000 2.468 210 G HA2 0.344 4.309 3.960 0.009 0.000 0.264 210 G HA3 0.344 4.309 3.960 0.009 0.000 0.264 210 G C 0.131 174.801 174.900 -0.384 0.000 1.460 210 G CA -0.194 44.388 45.100 -0.864 0.000 1.060 210 G HN 0.190 nan 8.290 nan 0.000 0.543 211 S N -0.469 115.134 115.700 -0.161 0.000 2.430 211 S HA 0.379 4.854 4.470 0.009 0.000 0.282 211 S C -0.085 174.526 174.600 0.018 0.000 1.186 211 S CA -0.363 57.802 58.200 -0.059 0.000 1.060 211 S CB 0.735 63.904 63.200 -0.050 0.000 0.966 211 S HN 0.419 nan 8.310 nan 0.000 0.501 212 V N 4.836 124.738 119.914 -0.020 0.000 2.555 212 V HA 0.614 4.740 4.120 0.009 0.000 0.302 212 V C -0.146 175.894 176.094 -0.091 0.000 1.038 212 V CA -0.911 61.345 62.300 -0.073 0.000 0.887 212 V CB 1.732 33.430 31.823 -0.209 0.000 0.991 212 V HN 0.988 nan 8.190 nan 0.000 0.434 213 N N 0.570 119.204 118.700 -0.109 0.000 3.204 213 N HA 0.308 5.054 4.740 0.009 0.000 0.285 213 N C 0.654 176.106 175.510 -0.096 0.000 1.536 213 N CA -0.152 52.856 53.050 -0.070 0.000 0.832 213 N CB 0.965 39.434 38.487 -0.030 0.000 1.645 213 N HN 0.467 nan 8.380 nan 0.000 0.586 214 T N -3.809 110.712 114.554 -0.056 0.000 2.962 214 T HA -0.117 4.238 4.350 0.009 0.000 0.270 214 T C 1.126 175.797 174.700 -0.047 0.000 1.088 214 T CA 1.560 63.625 62.100 -0.057 0.000 1.127 214 T CB -0.304 68.547 68.868 -0.027 0.000 0.883 214 T HN 0.693 nan 8.240 nan 0.000 0.493 215 E N 2.414 122.591 120.200 -0.038 0.000 2.122 215 E HA -0.101 4.254 4.350 0.009 0.000 0.190 215 E C 1.991 178.573 176.600 -0.031 0.000 0.977 215 E CA 1.062 57.446 56.400 -0.027 0.000 0.820 215 E CB -0.004 29.687 29.700 -0.016 0.000 0.770 215 E HN 0.670 nan 8.360 nan 0.000 0.462 216 N N 0.357 119.031 118.700 -0.042 0.000 2.254 216 N HA -0.064 4.682 4.740 0.009 0.000 0.190 216 N C 1.786 177.268 175.510 -0.048 0.000 1.107 216 N CA 0.712 53.740 53.050 -0.037 0.000 0.869 216 N CB -0.670 37.801 38.487 -0.026 0.000 0.983 216 N HN 0.395 nan 8.380 nan 0.000 0.487 217 C N 0.228 119.469 119.300 -0.099 0.000 2.413 217 C HA -0.058 4.407 4.460 0.009 0.000 0.277 217 C C 2.939 177.970 174.990 0.068 0.000 1.228 217 C CA 1.042 59.987 59.018 -0.121 0.000 1.731 217 C CB -1.420 26.132 27.740 -0.313 0.000 2.042 217 C HN 0.560 nan 8.230 nan 0.000 0.468 218 S N 2.993 118.708 115.700 0.026 0.000 2.383 218 S HA -0.199 4.277 4.470 0.009 0.000 0.229 218 S C 1.830 176.444 174.600 0.023 0.000 1.030 218 S CA 2.146 60.366 58.200 0.034 0.000 1.002 218 S CB -1.214 61.992 63.200 0.011 0.000 0.829 218 S HN 0.991 nan 8.310 nan 0.000 0.467 219 S N 1.187 116.892 115.700 0.008 0.000 2.481 219 S HA 0.210 4.685 4.470 0.009 0.000 0.231 219 S C 1.714 176.300 174.600 -0.023 0.000 0.996 219 S CA 0.474 58.669 58.200 -0.009 0.000 0.942 219 S CB -0.572 62.618 63.200 -0.017 0.000 0.768 219 S HN 0.531 nan 8.310 nan 0.000 0.520 220 L N -0.203 121.025 121.223 0.008 0.000 2.200 220 L HA 0.300 4.646 4.340 0.009 0.000 0.200 220 L C 2.391 179.237 176.870 -0.041 0.000 1.072 220 L CA 0.456 55.284 54.840 -0.021 0.000 0.787 220 L CB -0.370 41.731 42.059 0.070 0.000 0.957 220 L HN 0.272 nan 8.230 nan 0.000 0.459 221 I N 0.155 120.736 120.570 0.018 0.000 2.454 221 I HA -0.258 3.917 4.170 0.009 0.000 0.254 221 I C 2.244 178.254 176.117 -0.177 0.000 1.156 221 I CA 1.341 62.502 61.300 -0.231 0.000 1.433 221 I CB -0.154 37.675 38.000 -0.284 0.000 1.082 221 I HN 0.201 nan 8.210 nan 0.000 0.432 222 Q N 0.266 120.025 119.800 -0.068 0.000 2.436 222 Q HA -0.017 4.328 4.340 0.009 0.000 0.209 222 Q C 0.431 176.418 176.000 -0.022 0.000 0.965 222 Q CA 0.536 56.326 55.803 -0.022 0.000 0.910 222 Q CB -0.122 28.613 28.738 -0.005 0.000 0.980 222 Q HN 0.468 nan 8.270 nan 0.000 0.491 223 Q N 0.051 119.815 119.800 -0.060 0.000 2.352 223 Q HA -0.050 4.295 4.340 0.009 0.000 0.260 223 Q C 0.544 176.526 176.000 -0.030 0.000 0.976 223 Q CA 0.206 55.973 55.803 -0.060 0.000 0.881 223 Q CB 0.887 29.555 28.738 -0.117 0.000 1.235 223 Q HN 0.375 nan 8.270 nan 0.000 0.419 224 E N 2.065 122.262 120.200 -0.004 0.000 2.160 224 E HA -0.203 4.153 4.350 0.009 0.000 0.195 224 E C -0.158 176.466 176.600 0.040 0.000 0.991 224 E CA 1.116 57.531 56.400 0.026 0.000 0.810 224 E CB 0.425 30.138 29.700 0.022 0.000 0.742 224 E HN 0.504 nan 8.360 nan 0.000 0.466 225 D N -0.183 120.231 120.400 0.023 0.000 2.402 225 D HA 0.144 4.789 4.640 0.009 0.000 0.216 225 D C -0.172 176.182 176.300 0.090 0.000 1.128 225 D CA 0.029 54.080 54.000 0.085 0.000 0.833 225 D CB 0.624 41.506 40.800 0.136 0.000 0.971 225 D HN 0.192 nan 8.370 nan 0.000 0.503 226 I N 1.707 122.235 120.570 -0.070 0.000 2.330 226 I HA 0.111 4.287 4.170 0.009 0.000 0.289 226 I C 0.284 176.350 176.117 -0.085 0.000 1.001 226 I CA -0.339 60.855 61.300 -0.177 0.000 1.193 226 I CB 1.475 39.245 38.000 -0.383 0.000 1.345 226 I HN -0.287 nan 8.210 nan 0.000 0.461 227 D N 5.745 126.155 120.400 0.016 0.000 2.424 227 D HA 0.336 4.981 4.640 0.009 0.000 0.220 227 D C 0.719 176.932 176.300 -0.144 0.000 1.150 227 D CA 0.247 54.288 54.000 0.068 0.000 0.831 227 D CB 1.263 42.206 40.800 0.238 0.000 0.981 227 D HN 0.821 nan 8.370 nan 0.000 0.500 228 G N 0.447 108.959 108.800 -0.479 0.000 2.340 228 G HA2 0.258 4.224 3.960 0.009 0.000 0.282 228 G HA3 0.258 4.224 3.960 0.009 0.000 0.282 228 G C -1.744 172.718 174.900 -0.730 0.000 1.312 228 G CA -1.062 43.574 45.100 -0.773 0.000 0.942 228 G HN 0.047 nan 8.290 nan 0.000 0.495 229 F N -1.599 118.449 119.950 0.162 0.000 2.662 229 F HA 0.782 5.314 4.527 0.009 0.000 0.312 229 F C -0.719 175.191 175.800 0.183 0.000 1.113 229 F CA -1.303 56.796 58.000 0.165 0.000 0.951 229 F CB 1.777 40.865 39.000 0.146 0.000 1.344 229 F HN 0.544 nan 8.300 nan 0.000 0.462 230 L N 2.711 124.131 121.223 0.329 0.000 2.283 230 L HA 0.709 5.055 4.340 0.009 0.000 0.281 230 L C -1.100 175.877 176.870 0.177 0.000 1.033 230 L CA -0.595 54.378 54.840 0.221 0.000 0.848 230 L CB 0.841 42.953 42.059 0.089 0.000 1.226 230 L HN 0.476 nan 8.230 nan 0.000 0.429 231 V N 5.762 125.801 119.914 0.207 0.000 2.465 231 V HA 0.597 4.722 4.120 0.009 0.000 0.279 231 V C 1.044 177.191 176.094 0.087 0.000 1.045 231 V CA 0.171 62.553 62.300 0.138 0.000 0.938 231 V CB 0.719 32.675 31.823 0.222 0.000 0.986 231 V HN 0.867 nan 8.190 nan 0.000 0.467 232 G N 2.747 111.588 108.800 0.069 0.000 3.287 232 G HA2 -0.006 3.960 3.960 0.009 0.000 0.172 232 G HA3 -0.006 3.960 3.960 0.009 0.000 0.172 232 G C 0.971 175.911 174.900 0.066 0.000 1.922 232 G CA 0.019 45.165 45.100 0.075 0.000 0.952 232 G HN 0.607 nan 8.290 nan 0.000 0.520 233 N N 1.149 119.879 118.700 0.050 0.000 2.272 233 N HA -0.123 4.623 4.740 0.009 0.000 0.185 233 N C 2.254 177.786 175.510 0.038 0.000 1.014 233 N CA 1.085 54.156 53.050 0.035 0.000 0.870 233 N CB -0.259 38.240 38.487 0.021 0.000 0.975 233 N HN 0.346 nan 8.380 nan 0.000 0.433 234 A N 0.904 123.756 122.820 0.053 0.000 2.125 234 A HA -0.098 4.227 4.320 0.009 0.000 0.219 234 A C 2.198 179.859 177.584 0.129 0.000 1.156 234 A CA 1.485 53.576 52.037 0.091 0.000 0.671 234 A CB -0.424 18.634 19.000 0.098 0.000 0.794 234 A HN 0.414 nan 8.150 nan 0.000 0.459 235 S N -0.943 114.763 115.700 0.009 0.000 2.603 235 S HA 0.218 4.694 4.470 0.009 0.000 0.220 235 S C 1.085 175.743 174.600 0.096 0.000 0.967 235 S CA 0.305 58.355 58.200 -0.250 0.000 0.920 235 S CB -0.356 62.541 63.200 -0.506 0.000 0.773 235 S HN 0.435 nan 8.310 nan 0.000 0.529 236 L N 0.078 121.316 121.223 0.025 0.000 2.667 236 L HA 0.383 4.729 4.340 0.009 0.000 0.232 236 L C 0.469 177.298 176.870 -0.068 0.000 1.138 236 L CA 0.010 54.759 54.840 -0.151 0.000 0.921 236 L CB 0.057 42.002 42.059 -0.189 0.000 1.180 236 L HN 0.153 nan 8.230 nan 0.000 0.487 237 K N -0.469 119.985 120.400 0.090 0.000 2.306 237 K HA 0.251 4.576 4.320 0.009 0.000 0.236 237 K C 0.396 177.156 176.600 0.267 0.000 1.013 237 K CA -0.637 55.719 56.287 0.115 0.000 0.857 237 K CB 2.019 34.582 32.500 0.106 0.000 1.214 237 K HN -0.177 nan 8.250 nan 0.000 0.449 238 E N 0.483 120.805 120.200 0.204 0.000 2.152 238 E HA -0.132 4.224 4.350 0.009 0.000 0.192 238 E C 1.275 178.050 176.600 0.291 0.000 0.983 238 E CA 1.214 57.782 56.400 0.281 0.000 0.818 238 E CB 0.170 29.960 29.700 0.151 0.000 0.758 238 E HN 0.608 nan 8.360 nan 0.000 0.467 239 S N 0.162 115.979 115.700 0.196 0.000 2.584 239 S HA -0.138 4.338 4.470 0.009 0.000 0.240 239 S C 1.528 176.214 174.600 0.144 0.000 0.975 239 S CA 0.094 58.375 58.200 0.135 0.000 0.949 239 S CB -0.422 62.830 63.200 0.087 0.000 0.761 239 S HN 0.302 nan 8.310 nan 0.000 0.536 240 F N 3.540 123.530 119.950 0.067 0.000 2.216 240 F HA -0.090 4.443 4.527 0.009 0.000 0.300 240 F C 2.141 177.857 175.800 -0.140 0.000 1.085 240 F CA 1.060 59.037 58.000 -0.037 0.000 1.326 240 F CB -0.631 38.346 39.000 -0.038 0.000 1.027 240 F HN 0.207 nan 8.300 nan 0.000 0.497 241 V N -1.843 117.955 119.914 -0.193 0.000 2.469 241 V HA -0.261 3.864 4.120 0.009 0.000 0.251 241 V C 1.935 177.882 176.094 -0.245 0.000 1.064 241 V CA 2.302 64.445 62.300 -0.263 0.000 1.066 241 V CB -1.029 30.778 31.823 -0.026 0.000 0.667 241 V HN 0.163 nan 8.190 nan 0.000 0.461 242 D N 0.461 120.768 120.400 -0.154 0.000 2.219 242 D HA 0.021 4.666 4.640 0.009 0.000 0.205 242 D C 2.041 178.237 176.300 -0.172 0.000 0.970 242 D CA 1.483 55.412 54.000 -0.118 0.000 0.851 242 D CB -0.151 40.616 40.800 -0.056 0.000 0.943 242 D HN 0.535 nan 8.370 nan 0.000 0.488 243 I N 0.263 120.666 120.570 -0.278 0.000 2.406 243 I HA -0.139 4.036 4.170 0.009 0.000 0.249 243 I C 2.198 178.136 176.117 -0.298 0.000 1.122 243 I CA 0.471 61.592 61.300 -0.298 0.000 1.431 243 I CB 0.040 37.829 38.000 -0.352 0.000 1.087 243 I HN -0.055 nan 8.210 nan 0.000 0.424 244 I N 0.817 121.080 120.570 -0.513 0.000 2.226 244 I HA -0.301 3.875 4.170 0.009 0.000 0.245 244 I C 2.451 178.426 176.117 -0.237 0.000 1.100 244 I CA 1.458 62.497 61.300 -0.435 0.000 1.374 244 I CB -0.400 37.231 38.000 -0.616 0.000 1.057 244 I HN 0.149 nan 8.210 nan 0.000 0.413 245 K N 0.741 121.024 120.400 -0.195 0.000 2.113 245 K HA -0.202 4.124 4.320 0.009 0.000 0.208 245 K C 2.206 178.778 176.600 -0.046 0.000 1.047 245 K CA 1.911 58.140 56.287 -0.096 0.000 0.928 245 K CB -0.297 32.161 32.500 -0.070 0.000 0.716 245 K HN 0.417 nan 8.250 nan 0.000 0.446 246 S N 0.342 116.018 115.700 -0.040 0.000 2.469 246 S HA -0.078 4.397 4.470 0.009 0.000 0.238 246 S C 1.692 176.304 174.600 0.020 0.000 0.998 246 S CA 0.977 59.181 58.200 0.007 0.000 0.957 246 S CB -0.002 63.217 63.200 0.032 0.000 0.764 246 S HN 0.276 nan 8.310 nan 0.000 0.514 247 A N 0.199 123.022 122.820 0.005 0.000 2.423 247 A HA 0.602 4.927 4.320 0.009 0.000 0.246 247 A C 0.688 178.357 177.584 0.141 0.000 1.278 247 A CA -0.530 51.512 52.037 0.009 0.000 0.903 247 A CB -0.212 18.741 19.000 -0.079 0.000 0.997 247 A HN 0.549 nan 8.150 nan 0.000 0.510 248 M N 0.000 119.643 119.600 0.071 0.000 2.572 248 M HA 0.000 4.485 4.480 0.009 0.000 0.227 248 M CA 0.000 55.340 55.300 0.067 0.000 0.988 248 M CB 0.000 32.615 32.600 0.025 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411