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 2xh4_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNXNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 V N 2.897 122.848 119.914 0.062 0.000 2.408 2 V HA 0.338 4.459 4.120 0.000 0.000 0.267 2 V C 1.492 177.645 176.094 0.098 0.000 1.047 2 V CA 0.834 63.209 62.300 0.126 0.000 0.937 2 V CB 0.865 32.840 31.823 0.252 0.000 0.999 2 V HN 1.306 nan 8.190 nan 0.000 0.472 3 S N 3.380 119.131 115.700 0.085 0.000 2.503 3 S HA 0.202 4.672 4.470 0.000 0.000 0.217 3 S C 0.488 175.129 174.600 0.069 0.000 0.999 3 S CA -0.018 58.219 58.200 0.062 0.000 0.914 3 S CB 0.217 63.444 63.200 0.044 0.000 0.782 3 S HN 0.679 nan 8.310 nan 0.000 0.520 4 K N 0.166 120.618 120.400 0.088 0.000 2.572 4 K HA 0.550 4.870 4.320 0.000 0.000 0.263 4 K C -2.309 174.351 176.600 0.100 0.000 0.932 4 K CA -0.542 55.796 56.287 0.085 0.000 0.838 4 K CB 2.319 34.851 32.500 0.053 0.000 1.366 4 K HN 0.032 nan 8.250 nan 0.000 0.425 5 V N 3.913 123.890 119.914 0.106 0.000 2.638 5 V HA 0.539 4.659 4.120 0.000 0.000 0.306 5 V C -1.538 174.645 176.094 0.148 0.000 1.052 5 V CA -0.754 61.590 62.300 0.074 0.000 0.885 5 V CB 1.632 33.450 31.823 -0.008 0.000 0.999 5 V HN 0.767 nan 8.190 nan 0.000 0.424 6 Y N 3.310 123.596 120.300 -0.022 0.000 2.513 6 Y HA 0.796 5.347 4.550 0.000 0.000 0.340 6 Y C -0.462 175.423 175.900 -0.025 0.000 1.055 6 Y CA -0.457 57.633 58.100 -0.016 0.000 1.020 6 Y CB 1.882 40.336 38.460 -0.009 0.000 1.301 6 Y HN 0.826 nan 8.280 nan 0.000 0.453 7 A N 5.929 128.316 122.820 -0.722 0.000 2.380 7 A HA 0.998 5.318 4.320 0.000 0.000 0.315 7 A C -1.219 175.908 177.584 -0.762 0.000 1.101 7 A CA -0.885 50.827 52.037 -0.543 0.000 0.771 7 A CB 1.602 20.420 19.000 -0.303 0.000 1.287 7 A HN 0.920 nan 8.150 nan 0.000 0.436 8 R N -0.262 120.006 120.500 -0.387 0.000 2.781 8 R HA 0.728 5.068 4.340 0.000 0.000 0.269 8 R C -1.190 175.013 176.300 -0.162 0.000 1.025 8 R CA -0.623 55.327 56.100 -0.250 0.000 0.914 8 R CB 1.187 31.430 30.300 -0.095 0.000 1.236 8 R HN 0.431 nan 8.270 nan 0.000 0.465 9 S N 0.582 116.198 115.700 -0.141 0.000 2.499 9 S HA 0.497 4.967 4.470 0.000 0.000 0.279 9 S C 0.006 174.500 174.600 -0.177 0.000 1.219 9 S CA -0.579 57.513 58.200 -0.179 0.000 1.062 9 S CB 1.267 64.339 63.200 -0.212 0.000 0.978 9 S HN 0.486 nan 8.310 nan 0.000 0.489 10 V N 1.186 120.975 119.914 -0.208 0.000 3.158 10 V HA 0.695 4.815 4.120 0.000 0.000 0.311 10 V C -1.725 174.200 176.094 -0.282 0.000 1.181 10 V CA -1.154 61.062 62.300 -0.140 0.000 1.054 10 V CB 0.902 32.718 31.823 -0.012 0.000 1.085 10 V HN 0.731 nan 8.190 nan 0.000 0.446 11 Y N 1.337 121.633 120.300 -0.007 0.000 2.342 11 Y HA 0.572 5.123 4.550 0.000 0.000 0.334 11 Y C 0.475 176.371 175.900 -0.006 0.000 1.067 11 Y CA -0.337 57.759 58.100 -0.008 0.000 1.128 11 Y CB 1.189 39.646 38.460 -0.005 0.000 1.200 11 Y HN 0.974 nan 8.280 nan 0.000 0.464 12 D N -0.439 120.026 120.400 0.108 0.000 2.447 12 D HA 0.014 4.654 4.640 0.000 0.000 0.265 12 D C 1.101 177.447 176.300 0.076 0.000 1.250 12 D CA -0.160 53.879 54.000 0.065 0.000 1.046 12 D CB 0.497 41.309 40.800 0.020 0.000 1.095 12 D HN 0.435 nan 8.370 nan 0.000 0.555 13 S N -1.145 114.579 115.700 0.039 0.000 2.515 13 S HA -0.087 4.383 4.470 0.000 0.000 0.231 13 S C 1.413 176.026 174.600 0.021 0.000 0.987 13 S CA 0.235 58.452 58.200 0.028 0.000 0.936 13 S CB -0.366 62.842 63.200 0.012 0.000 0.766 13 S HN 0.494 nan 8.310 nan 0.000 0.528 14 R N 0.623 121.137 120.500 0.023 0.000 2.334 14 R HA 0.273 4.613 4.340 0.000 0.000 0.216 14 R C 1.280 177.609 176.300 0.049 0.000 0.905 14 R CA 0.379 56.494 56.100 0.025 0.000 1.064 14 R CB -0.037 30.271 30.300 0.013 0.000 1.046 14 R HN 0.563 nan 8.270 nan 0.000 0.508 15 G N 1.441 110.293 108.800 0.086 0.000 2.137 15 G HA2 -0.284 3.676 3.960 0.000 0.000 0.237 15 G HA3 -0.284 3.676 3.960 0.000 0.000 0.237 15 G C -0.478 174.581 174.900 0.266 0.000 1.002 15 G CA -0.082 45.100 45.100 0.136 0.000 0.702 15 G HN 0.408 nan 8.290 nan 0.000 0.515 16 N N 1.059 119.873 118.700 0.189 0.000 2.443 16 N HA 0.558 5.299 4.740 0.000 0.000 0.295 16 N C -2.766 172.742 175.510 -0.002 0.000 1.076 16 N CA -1.821 51.297 53.050 0.113 0.000 0.919 16 N CB 1.711 40.222 38.487 0.040 0.000 1.176 16 N HN -0.012 nan 8.380 nan 0.000 0.487 17 P HA 0.026 nan 4.420 nan 0.000 0.266 17 P C -0.543 176.638 177.300 -0.198 0.000 1.195 17 P CA 0.243 63.127 63.100 -0.361 0.000 0.768 17 P CB 0.896 32.400 31.700 -0.327 0.000 0.838 18 T N 1.200 115.633 114.554 -0.201 0.000 2.787 18 T HA 0.424 4.775 4.350 0.000 0.000 0.297 18 T C -1.286 173.336 174.700 -0.130 0.000 1.221 18 T CA -0.592 61.431 62.100 -0.127 0.000 1.006 18 T CB 0.805 69.625 68.868 -0.080 0.000 1.328 18 T HN -0.063 nan 8.240 nan 0.000 0.509 19 V N 2.614 122.467 119.914 -0.102 0.000 2.407 19 V HA 0.518 4.638 4.120 0.000 0.000 0.278 19 V C 0.165 176.206 176.094 -0.087 0.000 1.037 19 V CA -0.442 61.795 62.300 -0.105 0.000 0.900 19 V CB 1.188 32.953 31.823 -0.096 0.000 0.983 19 V HN 0.836 nan 8.190 nan 0.000 0.459 20 E N 3.883 124.028 120.200 -0.091 0.000 2.171 20 E HA 0.641 4.991 4.350 0.000 0.000 0.271 20 E C -1.660 174.891 176.600 -0.082 0.000 0.916 20 E CA -0.518 55.844 56.400 -0.065 0.000 0.774 20 E CB 2.061 31.738 29.700 -0.037 0.000 1.128 20 E HN 0.467 nan 8.360 nan 0.000 0.403 21 V N 4.089 123.967 119.914 -0.060 0.000 2.555 21 V HA 0.342 4.462 4.120 0.000 0.000 0.302 21 V C -0.539 175.555 176.094 0.001 0.000 1.038 21 V CA -0.710 61.556 62.300 -0.058 0.000 0.887 21 V CB 1.781 33.552 31.823 -0.085 0.000 0.991 21 V HN 0.738 nan 8.190 nan 0.000 0.434 22 E N 3.716 123.942 120.200 0.044 0.000 2.176 22 E HA 0.543 4.893 4.350 0.000 0.000 0.267 22 E C -1.578 175.069 176.600 0.080 0.000 0.893 22 E CA -0.828 55.620 56.400 0.080 0.000 0.761 22 E CB 2.386 32.158 29.700 0.119 0.000 1.133 22 E HN 0.323 nan 8.360 nan 0.000 0.409 23 L N 2.445 123.727 121.223 0.098 0.000 2.296 23 L HA 0.312 4.652 4.340 0.000 0.000 0.286 23 L C -0.206 176.770 176.870 0.176 0.000 1.023 23 L CA -0.175 54.737 54.840 0.120 0.000 0.812 23 L CB 1.873 44.003 42.059 0.118 0.000 1.223 23 L HN 0.437 nan 8.230 nan 0.000 0.421 24 T N 1.983 116.614 114.554 0.129 0.000 2.767 24 T HA 0.667 5.018 4.350 0.000 0.000 0.284 24 T C 0.264 175.054 174.700 0.151 0.000 0.973 24 T CA -0.570 61.592 62.100 0.103 0.000 0.996 24 T CB 1.105 69.997 68.868 0.040 0.000 0.927 24 T HN 0.738 nan 8.240 nan 0.000 0.456 25 T N -0.848 113.830 114.554 0.206 0.000 2.724 25 T HA 0.400 4.750 4.350 0.000 0.000 0.274 25 T C 1.264 176.042 174.700 0.131 0.000 0.984 25 T CA -0.845 61.362 62.100 0.179 0.000 1.024 25 T CB 1.353 70.350 68.868 0.215 0.000 1.320 25 T HN 0.445 nan 8.240 nan 0.000 0.555 26 E N 0.417 120.677 120.200 0.100 0.000 2.333 26 E HA -0.119 4.231 4.350 0.000 0.000 0.198 26 E C 1.074 177.727 176.600 0.088 0.000 1.007 26 E CA 0.868 57.309 56.400 0.069 0.000 0.845 26 E CB -0.189 29.538 29.700 0.045 0.000 0.766 26 E HN 0.502 nan 8.360 nan 0.000 0.507 27 K N 0.728 121.229 120.400 0.168 0.000 2.361 27 K HA 0.227 4.547 4.320 0.000 0.000 0.196 27 K C 1.135 177.832 176.600 0.161 0.000 1.039 27 K CA 0.810 57.225 56.287 0.213 0.000 1.001 27 K CB 0.867 33.550 32.500 0.305 0.000 0.795 27 K HN 0.323 nan 8.250 nan 0.000 0.495 28 G N -0.195 108.635 108.800 0.049 0.000 2.278 28 G HA2 -0.031 3.929 3.960 0.000 0.000 0.265 28 G HA3 -0.031 3.929 3.960 0.000 0.000 0.265 28 G C -1.649 172.941 174.900 -0.518 0.000 1.329 28 G CA -0.723 44.211 45.100 -0.276 0.000 1.017 28 G HN -0.146 nan 8.290 nan 0.000 0.472 29 V N 0.660 120.163 119.914 -0.684 0.000 2.398 29 V HA 0.712 4.832 4.120 0.000 0.000 0.286 29 V C -0.871 174.754 176.094 -0.781 0.000 1.026 29 V CA -0.382 61.601 62.300 -0.529 0.000 0.868 29 V CB 0.969 32.654 31.823 -0.230 0.000 0.982 29 V HN 0.547 nan 8.190 nan 0.000 0.443 30 F N 3.864 123.827 119.950 0.021 0.000 2.449 30 F HA 0.639 5.167 4.527 0.001 0.000 0.342 30 F C 0.267 176.080 175.800 0.023 0.000 1.127 30 F CA -0.613 57.402 58.000 0.025 0.000 0.975 30 F CB 1.549 40.564 39.000 0.025 0.000 1.146 30 F HN 0.321 nan 8.300 nan 0.000 0.444 31 R N 1.818 122.413 120.500 0.158 0.000 2.445 31 R HA 0.743 5.084 4.340 0.000 0.000 0.308 31 R C -1.168 175.189 176.300 0.094 0.000 0.961 31 R CA -0.298 55.858 56.100 0.092 0.000 0.862 31 R CB 1.456 31.790 30.300 0.056 0.000 1.144 31 R HN 0.712 nan 8.270 nan 0.000 0.447 32 S N 4.564 120.291 115.700 0.045 0.000 2.521 32 S HA 0.552 5.023 4.470 0.000 0.000 0.295 32 S C -0.666 173.927 174.600 -0.012 0.000 1.098 32 S CA -0.653 57.555 58.200 0.012 0.000 0.999 32 S CB 1.334 64.504 63.200 -0.051 0.000 1.034 32 S HN 0.488 nan 8.310 nan 0.000 0.483 33 I N 2.281 122.850 120.570 -0.003 0.000 2.433 33 I HA 0.419 4.589 4.170 0.000 0.000 0.292 33 I C -0.628 175.473 176.117 -0.027 0.000 1.001 33 I CA -1.072 60.221 61.300 -0.013 0.000 1.119 33 I CB 1.787 39.793 38.000 0.010 0.000 1.289 33 I HN 0.223 nan 8.210 nan 0.000 0.438 34 V N 7.865 127.753 119.914 -0.044 0.000 2.461 34 V HA 0.253 4.373 4.120 0.000 0.000 0.275 34 V C -1.802 174.274 176.094 -0.030 0.000 1.047 34 V CA -1.254 61.018 62.300 -0.048 0.000 0.955 34 V CB 0.859 32.645 31.823 -0.061 0.000 0.988 34 V HN 0.607 nan 8.190 nan 0.000 0.471 35 P HA 0.311 nan 4.420 nan 0.000 0.276 35 P C -0.714 176.573 177.300 -0.023 0.000 1.261 35 P CA -0.423 62.670 63.100 -0.012 0.000 0.800 35 P CB 1.326 33.029 31.700 0.005 0.000 1.066 36 S N -0.884 114.800 115.700 -0.028 0.000 2.547 36 S HA 0.670 5.140 4.470 0.000 0.000 0.281 36 S C -0.096 174.485 174.600 -0.033 0.000 1.118 36 S CA -0.613 57.570 58.200 -0.028 0.000 0.947 36 S CB 0.725 63.908 63.200 -0.028 0.000 1.053 36 S HN 0.609 nan 8.310 nan 0.000 0.482 61 V N 1.357 121.193 119.914 -0.129 0.000 2.358 61 V HA -0.084 4.036 4.120 0.000 0.000 0.246 61 V C 3.587 179.584 176.094 -0.161 0.000 1.047 61 V CA 2.971 65.191 62.300 -0.134 0.000 1.035 61 V CB -1.160 30.576 31.823 -0.144 0.000 0.658 61 V HN 1.151 nan 8.190 nan 0.000 0.452 62 L N -0.276 120.803 121.223 -0.240 0.000 2.012 62 L HA -0.262 4.078 4.340 0.000 0.000 0.210 62 L C 2.394 179.177 176.870 -0.144 0.000 1.073 62 L CA 3.048 57.751 54.840 -0.228 0.000 0.748 62 L CB -2.052 39.826 42.059 -0.301 0.000 0.891 62 L HN 0.567 nan 8.230 nan 0.000 0.431 63 H N -0.583 118.460 119.070 -0.046 0.000 2.389 63 H HA 0.147 4.703 4.556 0.000 0.000 0.299 63 H C 2.581 177.880 175.328 -0.047 0.000 1.081 63 H CA 1.129 57.153 56.048 -0.040 0.000 1.345 63 H CB -0.014 29.729 29.762 -0.032 0.000 1.393 63 H HN 0.657 nan 8.280 nan 0.000 0.520 64 A N 0.717 123.566 122.820 0.049 0.000 1.902 64 A HA -0.132 4.188 4.320 0.000 0.000 0.217 64 A C 2.548 180.107 177.584 -0.042 0.000 1.181 64 A CA 1.520 53.554 52.037 -0.005 0.000 0.623 64 A CB -0.775 18.206 19.000 -0.032 0.000 0.818 64 A HN 0.223 nan 8.150 nan 0.000 0.443 65 V N 0.216 120.087 119.914 -0.072 0.000 2.358 65 V HA -0.250 3.870 4.120 0.000 0.000 0.246 65 V C 2.536 178.577 176.094 -0.088 0.000 1.047 65 V CA 2.345 64.577 62.300 -0.113 0.000 1.035 65 V CB -0.620 31.118 31.823 -0.142 0.000 0.658 65 V HN 0.688 nan 8.190 nan 0.000 0.452 66 K N 0.211 120.588 120.400 -0.039 0.000 2.097 66 K HA -0.197 4.123 4.320 0.000 0.000 0.206 66 K C 1.979 178.577 176.600 -0.005 0.000 1.049 66 K CA 1.642 57.923 56.287 -0.011 0.000 0.933 66 K CB -0.145 32.373 32.500 0.030 0.000 0.717 66 K HN 0.423 nan 8.250 nan 0.000 0.442 67 N N 0.471 119.171 118.700 0.000 0.000 2.223 67 N HA -0.127 4.613 4.740 0.000 0.000 0.185 67 N C 1.733 177.237 175.510 -0.009 0.000 1.016 67 N CA 0.984 54.034 53.050 -0.001 0.000 0.863 67 N CB -0.198 38.289 38.487 0.000 0.000 0.983 67 N HN 0.020 nan 8.380 nan 0.000 0.429 68 V N 1.729 121.623 119.914 -0.033 0.000 2.283 68 V HA -0.144 3.976 4.120 0.000 0.000 0.243 68 V C 1.863 177.943 176.094 -0.022 0.000 1.039 68 V CA 1.351 63.626 62.300 -0.042 0.000 1.016 68 V CB -0.422 31.346 31.823 -0.091 0.000 0.650 68 V HN 0.285 nan 8.190 nan 0.000 0.449 69 N N 0.295 118.972 118.700 -0.038 0.000 2.188 69 N HA -0.124 4.616 4.740 0.000 0.000 0.184 69 N C 1.419 176.951 175.510 0.036 0.000 1.018 69 N CA 1.489 54.539 53.050 0.000 0.000 0.858 69 N CB -0.255 38.221 38.487 -0.018 0.000 0.989 69 N HN 0.477 nan 8.380 nan 0.000 0.426 70 D N -0.777 119.639 120.400 0.026 0.000 2.301 70 D HA 0.077 4.717 4.640 0.000 0.000 0.206 70 D C 1.774 178.099 176.300 0.041 0.000 0.979 70 D CA 0.306 54.327 54.000 0.035 0.000 0.874 70 D CB 0.561 41.376 40.800 0.025 0.000 0.968 70 D HN 0.021 nan 8.370 nan 0.000 0.510 71 V N 0.001 119.939 119.914 0.041 0.000 3.097 71 V HA 0.106 4.226 4.120 0.000 0.000 0.223 71 V C 2.239 178.388 176.094 0.093 0.000 1.199 71 V CA 0.019 62.350 62.300 0.051 0.000 1.260 71 V CB -0.119 31.719 31.823 0.026 0.000 1.155 71 V HN -0.018 nan 8.190 nan 0.000 0.509 72 I N 1.237 121.861 120.570 0.089 0.000 2.226 72 I HA -0.196 3.974 4.170 0.000 0.000 0.245 72 I C 2.724 178.964 176.117 0.206 0.000 1.100 72 I CA 1.628 63.024 61.300 0.160 0.000 1.374 72 I CB -0.571 37.484 38.000 0.092 0.000 1.057 72 I HN 0.329 nan 8.210 nan 0.000 0.413 73 A N 1.811 124.703 122.820 0.121 0.000 1.851 73 A HA -0.137 4.184 4.320 0.000 0.000 0.216 73 A C 0.250 177.934 177.584 0.167 0.000 1.195 73 A CA 1.994 54.107 52.037 0.127 0.000 0.622 73 A CB -2.120 16.934 19.000 0.089 0.000 0.831 73 A HN 0.285 nan 8.150 nan 0.000 0.444 74 P HA -0.164 nan 4.420 nan 0.000 0.215 74 P C 1.650 179.047 177.300 0.163 0.000 1.153 74 P CA 2.126 65.302 63.100 0.126 0.000 0.853 74 P CB -0.252 31.506 31.700 0.097 0.000 0.788 75 A N -0.713 122.242 122.820 0.225 0.000 1.902 75 A HA -0.182 4.138 4.320 0.000 0.000 0.217 75 A C 2.224 180.029 177.584 0.369 0.000 1.181 75 A CA 1.413 53.652 52.037 0.337 0.000 0.623 75 A CB -1.809 17.431 19.000 0.400 0.000 0.818 75 A HN 0.126 nan 8.150 nan 0.000 0.443 76 F N 0.269 120.310 119.950 0.152 0.000 2.113 76 F HA -0.123 4.405 4.527 0.000 0.000 0.297 76 F C 2.345 178.042 175.800 -0.172 0.000 1.103 76 F CA 1.830 59.713 58.000 -0.195 0.000 1.248 76 F CB -0.116 38.844 39.000 -0.067 0.000 0.999 76 F HN 0.036 nan 8.300 nan 0.000 0.475 77 V N 0.639 120.658 119.914 0.174 0.000 2.295 77 V HA -0.336 3.785 4.120 0.000 0.000 0.246 77 V C 2.314 178.397 176.094 -0.018 0.000 1.049 77 V CA 2.186 64.534 62.300 0.080 0.000 1.024 77 V CB -0.663 31.226 31.823 0.109 0.000 0.648 77 V HN 0.269 nan 8.190 nan 0.000 0.447 78 K N 0.226 120.630 120.400 0.008 0.000 2.032 78 K HA -0.180 4.140 4.320 0.000 0.000 0.209 78 K C 2.284 178.839 176.600 -0.074 0.000 1.048 78 K CA 1.586 57.869 56.287 -0.006 0.000 0.927 78 K CB -0.481 32.043 32.500 0.041 0.000 0.712 78 K HN 0.479 nan 8.250 nan 0.000 0.441 79 A N 1.389 124.111 122.820 -0.162 0.000 1.978 79 A HA -0.218 4.102 4.320 0.000 0.000 0.220 79 A C 0.824 178.228 177.584 -0.300 0.000 1.170 79 A CA 1.250 53.126 52.037 -0.268 0.000 0.636 79 A CB -0.690 17.975 19.000 -0.558 0.000 0.810 79 A HN 0.672 nan 8.150 nan 0.000 0.448 80 N N -1.127 117.379 118.700 -0.323 0.000 2.714 80 N HA -0.156 4.584 4.740 0.000 0.000 0.253 80 N C -0.878 174.457 175.510 -0.293 0.000 1.024 80 N CA 0.136 53.037 53.050 -0.248 0.000 0.726 80 N CB -0.930 37.475 38.487 -0.136 0.000 0.908 80 N HN 0.520 nan 8.380 nan 0.000 0.542 81 I N 0.484 120.760 120.570 -0.491 0.000 2.575 81 I HA 0.025 4.195 4.170 0.000 0.000 0.285 81 I C 0.841 176.801 176.117 -0.262 0.000 1.085 81 I CA -0.340 60.699 61.300 -0.436 0.000 1.403 81 I CB 0.563 38.126 38.000 -0.729 0.000 1.409 81 I HN 0.156 nan 8.210 nan 0.000 0.557 82 D N 4.975 125.284 120.400 -0.152 0.000 2.346 82 D HA 0.028 4.668 4.640 0.000 0.000 0.260 82 D C 1.097 177.371 176.300 -0.043 0.000 1.252 82 D CA -0.248 53.704 54.000 -0.081 0.000 0.895 82 D CB 1.270 42.039 40.800 -0.052 0.000 1.097 82 D HN 0.379 nan 8.370 nan 0.000 0.489 83 V N 2.596 122.499 119.914 -0.018 0.000 2.720 83 V HA -0.197 3.924 4.120 0.000 0.000 0.256 83 V C 1.766 177.873 176.094 0.022 0.000 1.082 83 V CA 1.225 63.544 62.300 0.030 0.000 1.101 83 V CB -0.724 31.107 31.823 0.014 0.000 0.693 83 V HN 0.426 nan 8.190 nan 0.000 0.479 84 K N 0.672 121.067 120.400 -0.008 0.000 2.365 84 K HA -0.019 4.301 4.320 0.000 0.000 0.199 84 K C 0.864 177.530 176.600 0.111 0.000 1.045 84 K CA 0.953 57.260 56.287 0.034 0.000 0.962 84 K CB -0.150 32.345 32.500 -0.009 0.000 0.759 84 K HN 0.453 nan 8.250 nan 0.000 0.469 85 D N 1.339 121.777 120.400 0.063 0.000 2.564 85 D HA -0.007 4.633 4.640 0.000 0.000 0.226 85 D C 0.859 177.203 176.300 0.073 0.000 1.149 85 D CA -0.022 54.013 54.000 0.057 0.000 0.994 85 D CB 0.849 41.662 40.800 0.022 0.000 1.029 85 D HN -0.069 nan 8.370 nan 0.000 0.517 86 Q N 2.420 122.279 119.800 0.098 0.000 2.181 86 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 86 Q C 1.491 177.542 176.000 0.085 0.000 0.980 86 Q CA 1.616 57.482 55.803 0.105 0.000 0.862 86 Q CB 0.197 28.995 28.738 0.100 0.000 0.905 86 Q HN 0.314 nan 8.270 nan 0.000 0.429 87 K N -0.773 119.665 120.400 0.063 0.000 2.057 87 K HA -0.092 4.228 4.320 0.000 0.000 0.207 87 K C 1.986 178.626 176.600 0.067 0.000 1.049 87 K CA 1.169 57.489 56.287 0.055 0.000 0.931 87 K CB -0.241 32.282 32.500 0.038 0.000 0.714 87 K HN 0.289 nan 8.250 nan 0.000 0.440 88 A N 0.828 123.684 122.820 0.061 0.000 1.898 88 A HA -0.106 4.215 4.320 0.000 0.000 0.216 88 A C 2.323 179.972 177.584 0.109 0.000 1.181 88 A CA 1.253 53.328 52.037 0.064 0.000 0.620 88 A CB -0.624 18.389 19.000 0.021 0.000 0.819 88 A HN 0.060 nan 8.150 nan 0.000 0.442 89 V N 0.884 120.866 119.914 0.114 0.000 2.252 89 V HA -0.302 3.818 4.120 0.000 0.000 0.249 89 V C 2.183 178.443 176.094 0.277 0.000 1.056 89 V CA 2.479 64.908 62.300 0.214 0.000 1.022 89 V CB -0.784 31.185 31.823 0.243 0.000 0.641 89 V HN 0.524 nan 8.190 nan 0.000 0.445 90 D N -0.546 119.961 120.400 0.179 0.000 2.149 90 D HA -0.121 4.519 4.640 0.000 0.000 0.201 90 D C 1.940 178.316 176.300 0.127 0.000 0.972 90 D CA 1.082 55.166 54.000 0.141 0.000 0.835 90 D CB -0.331 40.520 40.800 0.085 0.000 0.966 90 D HN 0.420 nan 8.370 nan 0.000 0.476 91 D N 0.140 120.612 120.400 0.119 0.000 2.117 91 D HA -0.143 4.497 4.640 0.000 0.000 0.197 91 D C 1.850 178.219 176.300 0.115 0.000 0.987 91 D CA 0.370 54.424 54.000 0.091 0.000 0.829 91 D CB -0.428 40.415 40.800 0.072 0.000 0.961 91 D HN 0.197 nan 8.370 nan 0.000 0.460 92 F N 1.323 121.296 119.950 0.039 0.000 2.095 92 F HA -0.183 4.345 4.527 0.000 0.000 0.298 92 F C 2.131 177.974 175.800 0.072 0.000 1.104 92 F CA 1.273 59.300 58.000 0.045 0.000 1.232 92 F CB -0.207 38.814 39.000 0.035 0.000 0.987 92 F HN -0.109 nan 8.300 nan 0.000 0.475 93 L N -0.200 121.164 121.223 0.235 0.000 2.072 93 L HA -0.185 4.156 4.340 0.000 0.000 0.205 93 L C 2.452 179.312 176.870 -0.017 0.000 1.079 93 L CA 1.262 56.177 54.840 0.126 0.000 0.752 93 L CB -0.648 41.526 42.059 0.192 0.000 0.906 93 L HN 0.163 nan 8.230 nan 0.000 0.436 94 I N -0.695 119.875 120.570 -0.000 0.000 2.226 94 I HA -0.311 3.859 4.170 0.000 0.000 0.245 94 I C 2.795 178.872 176.117 -0.066 0.000 1.100 94 I CA 1.604 62.888 61.300 -0.025 0.000 1.374 94 I CB -0.284 37.712 38.000 -0.007 0.000 1.057 94 I HN 0.228 nan 8.210 nan 0.000 0.413 95 S N 0.537 116.178 115.700 -0.098 0.000 2.453 95 S HA -0.100 4.370 4.470 0.000 0.000 0.231 95 S C 1.913 176.402 174.600 -0.187 0.000 1.005 95 S CA 0.709 58.834 58.200 -0.126 0.000 0.949 95 S CB -0.161 62.966 63.200 -0.122 0.000 0.774 95 S HN 0.321 nan 8.310 nan 0.000 0.510 96 L N 1.795 122.857 121.223 -0.268 0.000 2.095 96 L HA 0.144 4.484 4.340 0.000 0.000 0.204 96 L C 1.984 178.769 176.870 -0.142 0.000 1.080 96 L CA 2.330 57.003 54.840 -0.277 0.000 0.759 96 L CB -0.875 40.940 42.059 -0.407 0.000 0.914 96 L HN 0.398 nan 8.230 nan 0.000 0.439 97 D N -0.625 119.712 120.400 -0.104 0.000 2.084 97 D HA -0.077 4.563 4.640 0.000 0.000 0.196 97 D C 1.606 177.871 176.300 -0.058 0.000 0.985 97 D CA 1.688 55.649 54.000 -0.064 0.000 0.826 97 D CB -0.185 40.588 40.800 -0.045 0.000 0.978 97 D HN 0.447 nan 8.370 nan 0.000 0.456 98 G N -0.194 108.570 108.800 -0.060 0.000 2.168 98 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 98 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 98 G C 0.252 175.129 174.900 -0.038 0.000 0.997 98 G CA 1.002 46.072 45.100 -0.051 0.000 0.708 98 G HN 0.770 nan 8.290 nan 0.000 0.520 99 T N -3.640 110.893 114.554 -0.035 0.000 2.841 99 T HA 0.802 5.153 4.350 0.000 0.000 0.283 99 T C 1.353 176.038 174.700 -0.025 0.000 1.000 99 T CA 0.253 62.337 62.100 -0.028 0.000 0.977 99 T CB 1.997 70.849 68.868 -0.026 0.000 0.979 99 T HN 1.333 nan 8.240 nan 0.000 0.446 100 A N 3.146 125.952 122.820 -0.023 0.000 1.917 100 A HA -0.180 4.141 4.320 0.000 0.000 0.219 100 A C 1.933 179.505 177.584 -0.019 0.000 1.182 100 A CA 2.062 54.086 52.037 -0.021 0.000 0.633 100 A CB -0.933 18.056 19.000 -0.019 0.000 0.819 100 A HN 0.957 nan 8.150 nan 0.000 0.448 101 N N -1.511 117.178 118.700 -0.018 0.000 2.268 101 N HA 0.067 4.807 4.740 0.000 0.000 0.204 101 N C 0.052 175.551 175.510 -0.018 0.000 1.124 101 N CA 0.517 53.557 53.050 -0.017 0.000 0.838 101 N CB -0.223 38.255 38.487 -0.014 0.000 0.994 101 N HN 0.515 nan 8.380 nan 0.000 0.489 102 K N -0.740 119.648 120.400 -0.020 0.000 3.088 102 K HA -0.197 4.123 4.320 0.000 0.000 0.273 102 K C 0.475 177.063 176.600 -0.020 0.000 1.111 102 K CA 0.922 57.197 56.287 -0.021 0.000 0.803 102 K CB -2.051 30.436 32.500 -0.020 0.000 1.226 102 K HN 0.554 nan 8.250 nan 0.000 0.485 103 S N -0.364 115.324 115.700 -0.020 0.000 2.562 103 S HA -0.056 4.415 4.470 0.000 0.000 0.221 103 S C 1.642 176.228 174.600 -0.023 0.000 0.975 103 S CA 0.821 59.010 58.200 -0.019 0.000 0.918 103 S CB 0.282 63.471 63.200 -0.017 0.000 0.772 103 S HN 0.315 nan 8.310 nan 0.000 0.531 104 K N 1.930 122.314 120.400 -0.027 0.000 2.031 104 K HA 0.213 4.533 4.320 0.000 0.000 0.205 104 K C 1.699 178.282 176.600 -0.029 0.000 1.049 104 K CA 1.473 57.741 56.287 -0.031 0.000 0.939 104 K CB -0.561 31.919 32.500 -0.034 0.000 0.717 104 K HN 0.487 nan 8.250 nan 0.000 0.438 105 L N -1.482 119.726 121.223 -0.025 0.000 2.515 105 L HA 0.324 4.664 4.340 0.000 0.000 0.223 105 L C 0.226 177.088 176.870 -0.014 0.000 1.079 105 L CA 0.050 54.879 54.840 -0.019 0.000 0.857 105 L CB 0.378 42.425 42.059 -0.020 0.000 1.050 105 L HN 0.422 nan 8.230 nan 0.000 0.476 106 G N -0.334 108.457 108.800 -0.016 0.000 3.233 106 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 106 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 106 G C 0.391 175.278 174.900 -0.022 0.000 1.153 106 G CA -0.361 44.730 45.100 -0.014 0.000 0.853 106 G HN 0.102 nan 8.290 nan 0.000 0.582 107 A N 1.973 124.779 122.820 -0.022 0.000 2.070 107 A HA -0.032 4.288 4.320 0.000 0.000 0.220 107 A C 2.258 179.820 177.584 -0.037 0.000 1.159 107 A CA 2.218 54.239 52.037 -0.027 0.000 0.656 107 A CB -0.377 18.608 19.000 -0.025 0.000 0.800 107 A HN 1.475 nan 8.150 nan 0.000 0.453 108 N N 0.969 119.646 118.700 -0.037 0.000 2.250 108 N HA 0.022 4.763 4.740 0.000 0.000 0.181 108 N C 1.621 177.096 175.510 -0.058 0.000 1.017 108 N CA 1.640 54.661 53.050 -0.049 0.000 0.866 108 N CB -0.934 37.524 38.487 -0.048 0.000 0.985 108 N HN 0.308 nan 8.380 nan 0.000 0.429 109 A N 1.311 124.102 122.820 -0.050 0.000 1.877 109 A HA 0.025 4.345 4.320 0.000 0.000 0.216 109 A C 2.381 179.931 177.584 -0.057 0.000 1.186 109 A CA 1.113 53.117 52.037 -0.055 0.000 0.620 109 A CB -0.819 18.157 19.000 -0.039 0.000 0.822 109 A HN 0.274 nan 8.150 nan 0.000 0.443 110 I N -1.013 119.531 120.570 -0.043 0.000 2.202 110 I HA -0.209 3.961 4.170 0.000 0.000 0.242 110 I C 2.410 178.492 176.117 -0.058 0.000 1.091 110 I CA 1.114 62.392 61.300 -0.036 0.000 1.368 110 I CB -0.254 37.735 38.000 -0.019 0.000 1.058 110 I HN 0.375 nan 8.210 nan 0.000 0.410 111 L N 1.150 122.332 121.223 -0.069 0.000 2.042 111 L HA -0.130 4.210 4.340 0.000 0.000 0.210 111 L C 2.369 179.160 176.870 -0.132 0.000 1.076 111 L CA 2.276 57.057 54.840 -0.099 0.000 0.749 111 L CB -1.267 40.734 42.059 -0.097 0.000 0.893 111 L HN 0.230 nan 8.230 nan 0.000 0.432 112 G N -1.203 107.527 108.800 -0.117 0.000 2.469 112 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 112 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 112 G C 1.508 176.327 174.900 -0.136 0.000 1.150 112 G CA 1.223 46.249 45.100 -0.123 0.000 0.763 112 G HN 0.360 nan 8.290 nan 0.000 0.561 113 V N 0.480 120.304 119.914 -0.149 0.000 2.379 113 V HA -0.139 3.981 4.120 0.000 0.000 0.245 113 V C 2.963 178.948 176.094 -0.182 0.000 1.044 113 V CA 2.027 64.195 62.300 -0.219 0.000 1.036 113 V CB -0.315 31.331 31.823 -0.296 0.000 0.664 113 V HN 0.464 nan 8.190 nan 0.000 0.453 114 S N -0.177 115.452 115.700 -0.119 0.000 2.353 114 S HA -0.165 4.305 4.470 0.000 0.000 0.222 114 S C 1.946 176.487 174.600 -0.099 0.000 1.035 114 S CA 1.803 59.962 58.200 -0.069 0.000 1.025 114 S CB -0.298 62.866 63.200 -0.060 0.000 0.902 114 S HN 0.487 nan 8.310 nan 0.000 0.440 115 L N 0.876 121.974 121.223 -0.208 0.000 2.027 115 L HA -0.059 4.282 4.340 0.000 0.000 0.206 115 L C 2.957 179.760 176.870 -0.112 0.000 1.074 115 L CA 1.340 55.975 54.840 -0.342 0.000 0.745 115 L CB -0.893 40.797 42.059 -0.615 0.000 0.898 115 L HN 0.414 nan 8.230 nan 0.000 0.433 116 A N 0.083 122.858 122.820 -0.076 0.000 1.972 116 A HA -0.147 4.174 4.320 0.000 0.000 0.219 116 A C 2.515 180.109 177.584 0.016 0.000 1.169 116 A CA 1.625 53.673 52.037 0.018 0.000 0.635 116 A CB -0.551 18.457 19.000 0.013 0.000 0.810 116 A HN 0.425 nan 8.150 nan 0.000 0.446 117 A N 0.420 123.231 122.820 -0.015 0.000 1.902 117 A HA -0.100 4.220 4.320 0.000 0.000 0.217 117 A C 2.522 180.117 177.584 0.017 0.000 1.181 117 A CA 2.280 54.328 52.037 0.017 0.000 0.623 117 A CB -0.981 18.067 19.000 0.081 0.000 0.818 117 A HN 1.030 nan 8.150 nan 0.000 0.443 118 S N 0.056 115.811 115.700 0.092 0.000 2.382 118 S HA -0.199 4.271 4.470 0.000 0.000 0.228 118 S C 2.002 176.651 174.600 0.081 0.000 1.027 118 S CA 1.231 59.550 58.200 0.199 0.000 0.991 118 S CB -0.499 62.916 63.200 0.359 0.000 0.823 118 S HN 0.631 nan 8.310 nan 0.000 0.469 119 R N 1.420 121.944 120.500 0.040 0.000 2.092 119 R HA 0.125 4.465 4.340 0.000 0.000 0.231 119 R C 2.777 178.722 176.300 -0.592 0.000 1.119 119 R CA 1.211 57.261 56.100 -0.083 0.000 0.970 119 R CB -0.788 29.581 30.300 0.116 0.000 0.864 119 R HN 0.585 nan 8.270 nan 0.000 0.440 120 A N 1.416 123.779 122.820 -0.761 0.000 1.930 120 A HA -0.058 4.262 4.320 0.000 0.000 0.217 120 A C 2.371 179.558 177.584 -0.661 0.000 1.175 120 A CA 1.542 52.855 52.037 -1.206 0.000 0.627 120 A CB -0.465 18.205 19.000 -0.550 0.000 0.815 120 A HN 0.377 nan 8.150 nan 0.000 0.443 121 A N 0.008 122.559 122.820 -0.447 0.000 1.873 121 A HA 0.187 4.507 4.320 0.000 0.000 0.215 121 A C 2.528 179.758 177.584 -0.591 0.000 1.186 121 A CA 2.010 53.766 52.037 -0.469 0.000 0.616 121 A CB -1.116 17.604 19.000 -0.468 0.000 0.823 121 A HN 1.056 nan 8.150 nan 0.000 0.442 122 A N -0.007 122.460 122.820 -0.589 0.000 1.917 122 A HA 0.060 4.380 4.320 0.000 0.000 0.219 122 A C 2.507 179.944 177.584 -0.245 0.000 1.182 122 A CA 2.427 54.247 52.037 -0.363 0.000 0.633 122 A CB -1.084 17.810 19.000 -0.176 0.000 0.819 122 A HN 1.137 nan 8.150 nan 0.000 0.448 123 A N -0.765 121.892 122.820 -0.272 0.000 1.933 123 A HA -0.166 4.154 4.320 0.000 0.000 0.218 123 A C 2.024 179.550 177.584 -0.095 0.000 1.175 123 A CA 1.726 53.691 52.037 -0.121 0.000 0.628 123 A CB -0.501 18.482 19.000 -0.028 0.000 0.814 123 A HN 0.681 nan 8.150 nan 0.000 0.444 124 E N 0.008 120.109 120.200 -0.164 0.000 2.077 124 E HA -0.201 4.149 4.350 0.000 0.000 0.193 124 E C 1.678 178.223 176.600 -0.091 0.000 0.989 124 E CA 1.373 57.708 56.400 -0.109 0.000 0.800 124 E CB -0.078 29.542 29.700 -0.134 0.000 0.746 124 E HN 0.612 nan 8.360 nan 0.000 0.452 125 K N 0.160 120.484 120.400 -0.127 0.000 2.432 125 K HA -0.055 4.265 4.320 0.000 0.000 0.196 125 K C 0.582 177.143 176.600 -0.065 0.000 1.038 125 K CA 0.546 56.778 56.287 -0.092 0.000 0.986 125 K CB 0.041 32.474 32.500 -0.111 0.000 0.782 125 K HN 0.079 nan 8.250 nan 0.000 0.485 126 N N 0.032 118.693 118.700 -0.065 0.000 2.754 126 N HA -0.151 4.590 4.740 0.000 0.000 0.248 126 N C -1.096 174.381 175.510 -0.054 0.000 1.093 126 N CA 0.859 53.884 53.050 -0.041 0.000 0.699 126 N CB -1.329 37.144 38.487 -0.024 0.000 1.016 126 N HN 0.113 nan 8.380 nan 0.000 0.552 127 V N -2.981 116.883 119.914 -0.083 0.000 2.914 127 V HA 0.903 5.023 4.120 0.000 0.000 0.314 127 V C -2.206 173.789 176.094 -0.166 0.000 1.084 127 V CA -1.794 60.435 62.300 -0.118 0.000 0.963 127 V CB 2.057 33.814 31.823 -0.111 0.000 1.025 127 V HN 0.039 nan 8.190 nan 0.000 0.432 128 P HA 0.134 nan 4.420 nan 0.000 0.272 128 P C 0.688 177.763 177.300 -0.376 0.000 1.223 128 P CA -0.258 62.643 63.100 -0.331 0.000 0.784 128 P CB 1.097 32.478 31.700 -0.531 0.000 0.923 129 L N 3.307 124.414 121.223 -0.192 0.000 2.042 129 L HA -0.227 4.113 4.340 0.000 0.000 0.210 129 L C 2.530 179.330 176.870 -0.116 0.000 1.076 129 L CA 1.916 56.702 54.840 -0.090 0.000 0.749 129 L CB -1.871 40.170 42.059 -0.029 0.000 0.893 129 L HN 0.471 nan 8.230 nan 0.000 0.432 130 Y N -1.283 118.960 120.300 -0.095 0.000 2.274 130 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 130 Y C 2.405 178.289 175.900 -0.027 0.000 1.145 130 Y CA 1.511 59.546 58.100 -0.108 0.000 1.203 130 Y CB -1.072 37.289 38.460 -0.166 0.000 0.984 130 Y HN 0.098 nan 8.280 nan 0.000 0.533 131 K N 0.208 120.299 120.400 -0.515 0.000 2.057 131 K HA -0.255 4.065 4.320 0.000 0.000 0.206 131 K C 2.042 178.646 176.600 0.006 0.000 1.050 131 K CA 1.801 57.990 56.287 -0.162 0.000 0.935 131 K CB -0.588 31.718 32.500 -0.324 0.000 0.715 131 K HN 0.573 nan 8.250 nan 0.000 0.439 132 H N 1.036 120.032 119.070 -0.122 0.000 2.353 132 H HA -0.032 4.524 4.556 0.000 0.000 0.300 132 H C 1.998 177.327 175.328 0.002 0.000 1.090 132 H CA 1.883 57.899 56.048 -0.053 0.000 1.327 132 H CB -0.254 29.466 29.762 -0.070 0.000 1.383 132 H HN 0.104 nan 8.280 nan 0.000 0.508 133 L N -0.431 120.703 121.223 -0.149 0.000 2.141 133 L HA -0.063 4.277 4.340 0.000 0.000 0.209 133 L C 2.849 179.688 176.870 -0.053 0.000 1.094 133 L CA 0.824 55.575 54.840 -0.147 0.000 0.763 133 L CB -0.710 41.307 42.059 -0.069 0.000 0.908 133 L HN 0.396 nan 8.230 nan 0.000 0.437 134 A N 0.210 123.058 122.820 0.046 0.000 1.908 134 A HA -0.244 4.076 4.320 0.000 0.000 0.218 134 A C 1.932 179.526 177.584 0.016 0.000 1.181 134 A CA 2.062 54.150 52.037 0.084 0.000 0.627 134 A CB -0.499 18.634 19.000 0.221 0.000 0.818 134 A HN 0.346 nan 8.150 nan 0.000 0.445 135 D N 0.151 120.543 120.400 -0.013 0.000 2.097 135 D HA -0.130 4.510 4.640 0.000 0.000 0.195 135 D C 1.983 178.247 176.300 -0.061 0.000 0.989 135 D CA 1.147 55.132 54.000 -0.025 0.000 0.827 135 D CB -0.448 40.355 40.800 0.004 0.000 0.966 135 D HN 0.447 nan 8.370 nan 0.000 0.456 136 L N 0.840 121.972 121.223 -0.152 0.000 2.079 136 L HA -0.169 4.171 4.340 0.000 0.000 0.210 136 L C 2.165 179.011 176.870 -0.040 0.000 1.081 136 L CA 1.543 56.311 54.840 -0.120 0.000 0.752 136 L CB -0.452 41.489 42.059 -0.196 0.000 0.896 136 L HN 0.083 nan 8.230 nan 0.000 0.433 137 S N -1.696 113.993 115.700 -0.019 0.000 2.556 137 S HA 0.196 4.666 4.470 0.000 0.000 0.216 137 S C 1.140 175.756 174.600 0.026 0.000 0.970 137 S CA 0.420 58.633 58.200 0.022 0.000 0.912 137 S CB 0.408 63.642 63.200 0.057 0.000 0.790 137 S HN 0.356 nan 8.310 nan 0.000 0.504 138 K N 0.609 121.012 120.400 0.006 0.000 3.129 138 K HA -0.166 4.154 4.320 0.000 0.000 0.273 138 K C 0.305 176.900 176.600 -0.007 0.000 1.123 138 K CA 0.994 57.281 56.287 -0.000 0.000 0.800 138 K CB -3.134 29.368 32.500 0.003 0.000 1.238 138 K HN 1.312 nan 8.250 nan 0.000 0.492 139 S N -1.379 114.317 115.700 -0.006 0.000 2.632 139 S HA 0.726 5.196 4.470 0.000 0.000 0.267 139 S C 0.708 175.259 174.600 -0.081 0.000 1.276 139 S CA 0.203 58.385 58.200 -0.031 0.000 0.998 139 S CB 1.461 64.660 63.200 -0.002 0.000 0.953 139 S HN 1.732 nan 8.310 nan 0.000 0.547 140 K N 0.096 120.424 120.400 -0.119 0.000 2.270 140 K HA 0.476 4.796 4.320 0.000 0.000 0.276 140 K C 0.969 177.396 176.600 -0.288 0.000 1.023 140 K CA -0.062 56.129 56.287 -0.161 0.000 0.955 140 K CB -0.325 32.090 32.500 -0.141 0.000 0.975 140 K HN 1.029 nan 8.250 nan 0.000 0.471 141 T N -2.383 111.950 114.554 -0.369 0.000 3.091 141 T HA 0.114 4.465 4.350 0.000 0.000 0.277 141 T C 1.538 175.938 174.700 -0.500 0.000 0.996 141 T CA 0.609 62.240 62.100 -0.781 0.000 0.897 141 T CB 0.101 68.597 68.868 -0.621 0.000 1.109 141 T HN 0.447 nan 8.240 nan 0.000 0.534 142 S N 3.073 118.617 115.700 -0.260 0.000 2.363 142 S HA 0.057 4.527 4.470 0.000 0.000 0.218 142 S C -1.478 173.072 174.600 -0.082 0.000 1.035 142 S CA 0.782 58.906 58.200 -0.128 0.000 1.043 142 S CB -1.091 62.055 63.200 -0.091 0.000 0.986 142 S HN 0.569 nan 8.310 nan 0.000 0.423 143 P HA 0.455 nan 4.420 nan 0.000 0.296 143 P C -1.248 176.013 177.300 -0.065 0.000 1.310 143 P CA -0.678 62.417 63.100 -0.008 0.000 0.900 143 P CB 0.510 32.222 31.700 0.020 0.000 1.111 144 Y N -0.114 120.194 120.300 0.013 0.000 2.300 144 Y HA 0.335 4.885 4.550 0.001 0.000 0.328 144 Y C 0.792 176.684 175.900 -0.013 0.000 1.270 144 Y CA -0.284 57.815 58.100 -0.001 0.000 1.352 144 Y CB 0.868 39.319 38.460 -0.016 0.000 1.286 144 Y HN 0.014 nan 8.280 nan 0.000 0.536 145 V N 4.517 124.517 119.914 0.143 0.000 2.384 145 V HA 0.196 4.316 4.120 0.000 0.000 0.287 145 V C -0.374 175.761 176.094 0.069 0.000 1.020 145 V CA -0.889 61.459 62.300 0.079 0.000 0.850 145 V CB 1.172 33.014 31.823 0.032 0.000 0.987 145 V HN 0.487 nan 8.190 nan 0.000 0.436 146 L N 8.166 129.446 121.223 0.095 0.000 2.326 146 L HA 0.485 4.825 4.340 0.000 0.000 0.278 146 L C -2.010 174.970 176.870 0.183 0.000 1.092 146 L CA -1.469 53.429 54.840 0.096 0.000 0.810 146 L CB 1.819 43.978 42.059 0.167 0.000 1.153 146 L HN 0.418 nan 8.230 nan 0.000 0.439 147 P HA 0.127 nan 4.420 nan 0.000 0.276 147 P C -0.500 177.023 177.300 0.371 0.000 1.244 147 P CA -0.468 62.745 63.100 0.189 0.000 0.801 147 P CB 1.230 33.028 31.700 0.163 0.000 1.006 148 V N 3.984 124.011 119.914 0.188 0.000 2.521 148 V HA 0.126 4.246 4.120 0.000 0.000 0.286 148 V C -1.753 174.543 176.094 0.337 0.000 1.034 148 V CA -1.206 61.245 62.300 0.251 0.000 1.045 148 V CB 0.262 32.081 31.823 -0.006 0.000 0.974 148 V HN 0.576 nan 8.190 nan 0.000 0.480 149 P HA 0.246 nan 4.420 nan 0.000 0.281 149 P C -0.798 176.543 177.300 0.069 0.000 1.286 149 P CA -0.191 63.048 63.100 0.232 0.000 0.772 149 P CB 0.187 31.989 31.700 0.169 0.000 0.862 150 F N 3.789 123.720 119.950 -0.032 0.000 2.405 150 F HA 0.238 4.765 4.527 0.000 0.000 0.358 150 F C 0.826 176.591 175.800 -0.058 0.000 1.151 150 F CA -0.509 57.450 58.000 -0.067 0.000 1.161 150 F CB 0.305 39.257 39.000 -0.081 0.000 1.245 150 F HN 0.037 nan 8.300 nan 0.000 0.545 151 L N 3.826 125.062 121.223 0.021 0.000 2.261 151 L HA 0.230 4.570 4.340 0.000 0.000 0.289 151 L C 0.330 177.227 176.870 0.044 0.000 1.059 151 L CA -0.596 54.242 54.840 -0.003 0.000 0.816 151 L CB 0.433 42.455 42.059 -0.062 0.000 1.191 151 L HN 0.435 nan 8.230 nan 0.000 0.431 152 N N 3.079 121.822 118.700 0.071 0.000 2.739 152 N HA 0.047 4.787 4.740 0.000 0.000 0.266 152 N C 0.744 176.339 175.510 0.142 0.000 1.168 152 N CA -0.279 52.852 53.050 0.135 0.000 1.055 152 N CB 0.910 39.508 38.487 0.185 0.000 1.393 152 N HN 0.489 nan 8.380 nan 0.000 0.514 153 V N 1.090 121.102 119.914 0.165 0.000 3.406 153 V HA 0.286 4.407 4.120 0.000 0.000 0.263 153 V C 0.671 176.903 176.094 0.231 0.000 1.172 153 V CA 0.473 62.919 62.300 0.244 0.000 1.140 153 V CB -0.578 31.403 31.823 0.264 0.000 0.784 153 V HN 0.432 nan 8.190 nan 0.000 0.467 154 L N 1.418 122.754 121.223 0.189 0.000 2.482 154 L HA 0.562 4.902 4.340 0.000 0.000 0.269 154 L C -1.116 175.867 176.870 0.189 0.000 0.967 154 L CA -0.324 54.582 54.840 0.109 0.000 0.851 154 L CB 1.842 43.872 42.059 -0.049 0.000 1.242 154 L HN 0.232 nan 8.230 nan 0.000 0.404 155 N N 2.909 121.696 118.700 0.145 0.000 2.399 155 N HA 0.747 5.488 4.740 0.000 0.000 0.295 155 N C -0.399 175.201 175.510 0.150 0.000 1.048 155 N CA -0.478 52.688 53.050 0.194 0.000 0.886 155 N CB 2.127 40.727 38.487 0.188 0.000 1.185 155 N HN 0.684 nan 8.380 nan 0.000 0.487 156 G N -0.106 108.811 108.800 0.195 0.000 3.058 156 G HA2 0.696 4.656 3.960 0.000 0.000 0.282 156 G HA3 0.696 4.656 3.960 0.000 0.000 0.282 156 G C 0.167 175.150 174.900 0.137 0.000 1.248 156 G CA -0.119 45.072 45.100 0.152 0.000 0.822 156 G HN 0.774 nan 8.290 nan 0.000 0.579 157 G N -0.209 108.700 108.800 0.181 0.000 2.614 157 G HA2 -0.146 3.814 3.960 0.000 0.000 0.303 157 G HA3 -0.146 3.814 3.960 0.000 0.000 0.303 157 G C 1.614 176.635 174.900 0.201 0.000 1.270 157 G CA 1.795 47.079 45.100 0.307 0.000 0.988 157 G HN 2.058 nan 8.290 nan 0.000 0.551 158 S N -0.604 115.201 115.700 0.176 0.000 2.603 158 S HA 0.095 4.565 4.470 0.000 0.000 0.220 158 S C 1.513 176.251 174.600 0.231 0.000 0.967 158 S CA 1.512 59.817 58.200 0.175 0.000 0.920 158 S CB -0.065 63.241 63.200 0.176 0.000 0.773 158 S HN 0.699 nan 8.310 nan 0.000 0.529 159 H N 1.715 120.842 119.070 0.095 0.000 2.553 159 H HA 0.658 5.214 4.556 0.000 0.000 0.265 159 H C 0.645 176.004 175.328 0.053 0.000 0.964 159 H CA -0.177 55.910 56.048 0.064 0.000 1.156 159 H CB 0.085 29.888 29.762 0.068 0.000 1.411 159 H HN 0.599 nan 8.280 nan 0.000 0.558 160 A N -0.208 122.706 122.820 0.157 0.000 2.547 160 A HA 0.598 4.918 4.320 0.000 0.000 0.297 160 A C 0.314 177.918 177.584 0.033 0.000 1.056 160 A CA -0.289 51.800 52.037 0.086 0.000 0.688 160 A CB 0.900 19.949 19.000 0.081 0.000 1.282 160 A HN 0.241 nan 8.150 nan 0.000 0.400 161 G N 0.108 108.915 108.800 0.013 0.000 2.398 161 G HA2 0.643 4.604 3.960 0.000 0.000 0.246 161 G HA3 0.643 4.604 3.960 0.000 0.000 0.246 161 G C 0.456 175.334 174.900 -0.037 0.000 1.289 161 G CA 0.720 45.809 45.100 -0.017 0.000 0.869 161 G HN 2.147 nan 8.290 nan 0.000 0.543 162 G N -0.175 108.586 108.800 -0.066 0.000 2.369 162 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 162 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 162 G C 0.464 175.295 174.900 -0.115 0.000 1.301 162 G CA 0.132 45.183 45.100 -0.082 0.000 0.913 162 G HN 1.352 nan 8.290 nan 0.000 0.540 163 A N -0.966 121.786 122.820 -0.114 0.000 1.943 163 A HA 0.541 4.861 4.320 0.000 0.000 0.213 163 A C 1.451 178.960 177.584 -0.125 0.000 1.181 163 A CA 1.314 53.275 52.037 -0.127 0.000 0.653 163 A CB -0.368 18.576 19.000 -0.092 0.000 0.833 163 A HN 1.747 nan 8.150 nan 0.000 0.451 164 L N 0.799 121.966 121.223 -0.092 0.000 2.700 164 L HA 0.157 4.497 4.340 0.000 0.000 0.276 164 L C 1.382 178.279 176.870 0.044 0.000 1.200 164 L CA 0.503 55.320 54.840 -0.037 0.000 0.951 164 L CB 0.162 42.190 42.059 -0.053 0.000 1.226 164 L HN 0.292 nan 8.230 nan 0.000 0.489 165 A N 6.111 128.975 122.820 0.073 0.000 1.874 165 A HA 0.101 4.421 4.320 0.000 0.000 0.214 165 A C 0.986 178.741 177.584 0.285 0.000 1.189 165 A CA 0.516 52.687 52.037 0.222 0.000 0.615 165 A CB -0.498 18.437 19.000 -0.110 0.000 0.830 165 A HN 0.654 nan 8.150 nan 0.000 0.443 166 L N 0.131 121.474 121.223 0.200 0.000 2.456 166 L HA 0.054 4.394 4.340 0.000 0.000 0.272 166 L C 1.584 178.569 176.870 0.192 0.000 1.189 166 L CA -0.073 54.877 54.840 0.182 0.000 0.846 166 L CB 0.598 42.654 42.059 -0.005 0.000 1.111 166 L HN 0.562 nan 8.230 nan 0.000 0.475 167 Q N 1.726 121.556 119.800 0.051 0.000 2.123 167 Q HA 0.023 4.363 4.340 0.000 0.000 0.196 167 Q C -0.319 175.710 176.000 0.048 0.000 0.958 167 Q CA 0.977 56.779 55.803 -0.001 0.000 0.841 167 Q CB 0.527 29.168 28.738 -0.162 0.000 0.915 167 Q HN 0.672 nan 8.270 nan 0.000 0.455 168 E N -0.443 119.727 120.200 -0.049 0.000 2.256 168 E HA 0.330 4.680 4.350 0.000 0.000 0.268 168 E C -1.617 174.871 176.600 -0.185 0.000 0.877 168 E CA -0.449 55.971 56.400 0.032 0.000 0.757 168 E CB 1.677 31.409 29.700 0.054 0.000 1.183 168 E HN 0.059 nan 8.360 nan 0.000 0.418 169 F N 2.659 122.630 119.950 0.035 0.000 2.382 169 F HA 0.417 4.945 4.527 0.000 0.000 0.361 169 F C 0.015 175.834 175.800 0.031 0.000 1.109 169 F CA -0.595 57.410 58.000 0.009 0.000 1.031 169 F CB 0.985 39.972 39.000 -0.021 0.000 1.234 169 F HN 0.190 nan 8.300 nan 0.000 0.445 170 M N 4.923 124.600 119.600 0.127 0.000 2.537 170 M HA 0.606 5.086 4.480 0.000 0.000 0.324 170 M C -0.460 175.866 176.300 0.043 0.000 1.187 170 M CA -0.958 54.409 55.300 0.111 0.000 0.993 170 M CB 2.458 35.158 32.600 0.166 0.000 1.666 170 M HN 0.470 nan 8.290 nan 0.000 0.461 171 I N -0.245 120.315 120.570 -0.017 0.000 2.412 171 I HA 0.879 5.049 4.170 0.000 0.000 0.296 171 I C -0.716 175.235 176.117 -0.277 0.000 0.987 171 I CA -0.777 60.460 61.300 -0.104 0.000 1.180 171 I CB 1.806 39.777 38.000 -0.049 0.000 1.340 171 I HN 0.688 nan 8.210 nan 0.000 0.455 172 A N 5.947 128.505 122.820 -0.437 0.000 2.409 172 A HA 0.691 5.012 4.320 0.000 0.000 0.300 172 A C -2.566 174.778 177.584 -0.399 0.000 1.273 172 A CA -1.554 50.042 52.037 -0.735 0.000 0.774 172 A CB 0.500 18.575 19.000 -1.542 0.000 1.144 172 A HN 0.617 nan 8.150 nan 0.000 0.472 173 P HA 0.045 nan 4.420 nan 0.000 0.235 173 P C 1.216 178.532 177.300 0.028 0.000 1.720 173 P CA 0.453 63.481 63.100 -0.121 0.000 1.003 173 P CB -0.297 31.308 31.700 -0.158 0.000 1.968 174 T N -3.901 110.632 114.554 -0.035 0.000 3.007 174 T HA -0.071 4.279 4.350 0.000 0.000 0.270 174 T C 1.874 176.670 174.700 0.160 0.000 1.107 174 T CA 1.186 63.318 62.100 0.053 0.000 1.118 174 T CB -0.598 68.279 68.868 0.016 0.000 0.889 174 T HN 0.246 nan 8.240 nan 0.000 0.506 175 G N 0.663 109.529 108.800 0.111 0.000 2.939 175 G HA2 0.519 4.479 3.960 0.000 0.000 0.210 175 G HA3 0.519 4.479 3.960 0.000 0.000 0.210 175 G C 0.630 175.586 174.900 0.093 0.000 1.160 175 G CA 0.030 45.189 45.100 0.098 0.000 0.770 175 G HN 0.813 nan 8.290 nan 0.000 0.543 176 A N 0.157 123.029 122.820 0.087 0.000 2.406 176 A HA 0.497 4.817 4.320 0.000 0.000 0.243 176 A C 1.176 178.791 177.584 0.051 0.000 1.082 176 A CA 0.141 52.143 52.037 -0.059 0.000 0.786 176 A CB 0.533 19.326 19.000 -0.345 0.000 1.029 176 A HN 0.266 nan 8.150 nan 0.000 0.495 177 K N -0.683 119.683 120.400 -0.056 0.000 2.308 177 K HA 0.097 4.417 4.320 0.000 0.000 0.197 177 K C 0.357 176.951 176.600 -0.010 0.000 1.049 177 K CA 1.214 57.527 56.287 0.044 0.000 0.991 177 K CB 0.290 32.803 32.500 0.022 0.000 0.836 177 K HN 0.893 nan 8.250 nan 0.000 0.500 178 T N -3.358 111.031 114.554 -0.275 0.000 2.901 178 T HA 0.242 4.592 4.350 0.000 0.000 0.293 178 T C 0.429 174.664 174.700 -0.775 0.000 1.084 178 T CA -0.877 61.042 62.100 -0.301 0.000 1.008 178 T CB 1.091 69.881 68.868 -0.129 0.000 1.170 178 T HN -0.025 nan 8.240 nan 0.000 0.509 179 F N 1.676 121.274 119.950 -0.586 0.000 2.126 179 F HA 0.028 4.555 4.527 0.000 0.000 0.299 179 F C 2.585 178.182 175.800 -0.338 0.000 1.096 179 F CA 2.165 59.881 58.000 -0.474 0.000 1.255 179 F CB -0.820 38.132 39.000 -0.080 0.000 0.997 179 F HN 0.800 nan 8.300 nan 0.000 0.479 180 A N -0.156 122.565 122.820 -0.164 0.000 1.883 180 A HA -0.283 4.037 4.320 0.000 0.000 0.217 180 A C 2.252 179.657 177.584 -0.299 0.000 1.186 180 A CA 1.966 53.901 52.037 -0.169 0.000 0.624 180 A CB -1.129 17.839 19.000 -0.054 0.000 0.822 180 A HN 0.579 nan 8.150 nan 0.000 0.444 181 E N -0.283 119.726 120.200 -0.319 0.000 2.058 181 E HA -0.163 4.187 4.350 0.000 0.000 0.194 181 E C 2.236 178.588 176.600 -0.413 0.000 0.997 181 E CA 1.116 57.328 56.400 -0.313 0.000 0.801 181 E CB -0.287 29.244 29.700 -0.281 0.000 0.746 181 E HN 0.538 nan 8.360 nan 0.000 0.450 182 A N 1.122 123.577 122.820 -0.609 0.000 1.892 182 A HA -0.221 4.099 4.320 0.000 0.000 0.218 182 A C 2.153 179.431 177.584 -0.511 0.000 1.188 182 A CA 1.600 53.285 52.037 -0.586 0.000 0.631 182 A CB -0.798 17.755 19.000 -0.744 0.000 0.822 182 A HN 0.385 nan 8.150 nan 0.000 0.447 183 L N -0.220 120.610 121.223 -0.656 0.000 2.093 183 L HA -0.093 4.247 4.340 0.000 0.000 0.208 183 L C 2.459 179.170 176.870 -0.266 0.000 1.085 183 L CA 2.345 56.905 54.840 -0.466 0.000 0.755 183 L CB -0.697 41.064 42.059 -0.497 0.000 0.904 183 L HN 0.526 nan 8.230 nan 0.000 0.435 184 R N 0.184 120.540 120.500 -0.240 0.000 2.070 184 R HA -0.155 4.185 4.340 0.000 0.000 0.233 184 R C 2.390 178.614 176.300 -0.127 0.000 1.137 184 R CA 2.194 58.212 56.100 -0.135 0.000 0.945 184 R CB -0.531 29.701 30.300 -0.114 0.000 0.845 184 R HN 0.618 nan 8.270 nan 0.000 0.430 185 I N -2.043 118.384 120.570 -0.238 0.000 2.439 185 I HA 0.088 4.259 4.170 0.000 0.000 0.251 185 I C 2.086 178.082 176.117 -0.201 0.000 1.139 185 I CA 1.547 62.639 61.300 -0.347 0.000 1.438 185 I CB -0.798 36.704 38.000 -0.830 0.000 1.085 185 I HN 0.184 nan 8.210 nan 0.000 0.427 186 G N 1.809 110.491 108.800 -0.196 0.000 2.446 186 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 186 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 186 G C 1.830 176.696 174.900 -0.056 0.000 1.168 186 G CA 1.387 46.412 45.100 -0.126 0.000 0.771 186 G HN 0.592 nan 8.290 nan 0.000 0.551 187 S N 0.659 116.318 115.700 -0.069 0.000 2.382 187 S HA -0.106 4.364 4.470 0.000 0.000 0.228 187 S C 2.022 176.657 174.600 0.057 0.000 1.027 187 S CA 1.813 59.986 58.200 -0.046 0.000 0.991 187 S CB -0.388 62.811 63.200 -0.002 0.000 0.823 187 S HN 0.570 nan 8.310 nan 0.000 0.469 188 E N 0.694 120.971 120.200 0.129 0.000 2.077 188 E HA -0.066 4.284 4.350 0.000 0.000 0.193 188 E C 2.168 178.868 176.600 0.167 0.000 0.989 188 E CA 1.320 57.842 56.400 0.202 0.000 0.800 188 E CB -0.341 29.498 29.700 0.232 0.000 0.746 188 E HN 0.431 nan 8.360 nan 0.000 0.452 189 V N 0.674 120.675 119.914 0.145 0.000 2.343 189 V HA -0.269 3.851 4.120 0.000 0.000 0.247 189 V C 2.035 178.174 176.094 0.075 0.000 1.051 189 V CA 1.850 64.219 62.300 0.116 0.000 1.036 189 V CB -0.555 31.331 31.823 0.105 0.000 0.654 189 V HN 0.331 nan 8.190 nan 0.000 0.451 190 Y N 0.560 120.813 120.300 -0.078 0.000 2.181 190 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 190 Y C 2.714 178.547 175.900 -0.111 0.000 1.146 190 Y CA 2.010 60.028 58.100 -0.137 0.000 1.164 190 Y CB -0.372 37.935 38.460 -0.255 0.000 0.982 190 Y HN 0.352 nan 8.280 nan 0.000 0.515 191 H N -0.572 118.502 119.070 0.007 0.000 2.389 191 H HA -0.111 4.445 4.556 0.001 0.000 0.299 191 H C 2.028 177.292 175.328 -0.107 0.000 1.081 191 H CA 1.491 57.489 56.048 -0.084 0.000 1.345 191 H CB -0.658 29.122 29.762 0.031 0.000 1.393 191 H HN 0.469 nan 8.280 nan 0.000 0.520 192 N N 0.143 118.883 118.700 0.066 0.000 2.104 192 N HA -0.144 4.596 4.740 0.000 0.000 0.190 192 N C 1.924 177.412 175.510 -0.037 0.000 1.024 192 N CA 0.654 53.712 53.050 0.013 0.000 0.853 192 N CB 0.012 38.512 38.487 0.023 0.000 1.008 192 N HN 0.035 nan 8.380 nan 0.000 0.424 193 L N 1.769 122.945 121.223 -0.078 0.000 1.989 193 L HA -0.184 4.156 4.340 0.000 0.000 0.211 193 L C 2.108 178.893 176.870 -0.141 0.000 1.071 193 L CA 1.840 56.617 54.840 -0.105 0.000 0.749 193 L CB -0.740 41.242 42.059 -0.128 0.000 0.890 193 L HN 0.091 nan 8.230 nan 0.000 0.431 194 K N -0.887 119.363 120.400 -0.251 0.000 2.032 194 K HA -0.195 4.125 4.320 0.000 0.000 0.209 194 K C 2.204 178.750 176.600 -0.090 0.000 1.048 194 K CA 1.835 57.994 56.287 -0.212 0.000 0.927 194 K CB -0.243 32.091 32.500 -0.276 0.000 0.712 194 K HN 0.621 nan 8.250 nan 0.000 0.441 195 S N 0.527 116.189 115.700 -0.063 0.000 2.387 195 S HA -0.104 4.367 4.470 0.000 0.000 0.226 195 S C 2.072 176.658 174.600 -0.024 0.000 1.026 195 S CA 0.858 59.039 58.200 -0.032 0.000 0.972 195 S CB -0.535 62.652 63.200 -0.021 0.000 0.814 195 S HN 0.319 nan 8.310 nan 0.000 0.477 196 L N 1.217 122.426 121.223 -0.024 0.000 2.046 196 L HA -0.093 4.248 4.340 0.000 0.000 0.208 196 L C 2.996 179.872 176.870 0.011 0.000 1.077 196 L CA 1.672 56.505 54.840 -0.012 0.000 0.747 196 L CB -1.136 40.919 42.059 -0.007 0.000 0.896 196 L HN 0.382 nan 8.230 nan 0.000 0.432 197 T N -0.642 113.928 114.554 0.026 0.000 2.777 197 T HA -0.179 4.172 4.350 0.000 0.000 0.266 197 T C 1.901 176.659 174.700 0.097 0.000 1.040 197 T CA 1.231 63.391 62.100 0.100 0.000 1.141 197 T CB -0.038 68.849 68.868 0.032 0.000 0.868 197 T HN 0.277 nan 8.240 nan 0.000 0.444 198 K N 1.081 121.500 120.400 0.031 0.000 2.103 198 K HA 0.003 4.324 4.320 0.000 0.000 0.204 198 K C 2.907 179.512 176.600 0.007 0.000 1.052 198 K CA 1.320 57.620 56.287 0.023 0.000 0.945 198 K CB -0.188 32.314 32.500 0.003 0.000 0.722 198 K HN 0.313 nan 8.250 nan 0.000 0.443 199 K N 1.715 122.108 120.400 -0.011 0.000 2.057 199 K HA -0.132 4.188 4.320 0.000 0.000 0.207 199 K C 1.990 178.546 176.600 -0.074 0.000 1.049 199 K CA 1.606 57.871 56.287 -0.036 0.000 0.931 199 K CB -0.492 31.985 32.500 -0.038 0.000 0.714 199 K HN 0.214 nan 8.250 nan 0.000 0.440 200 R N -2.280 118.156 120.500 -0.106 0.000 2.140 200 R HA 0.148 4.488 4.340 0.000 0.000 0.213 200 R C 1.172 177.201 176.300 -0.450 0.000 1.059 200 R CA 1.079 56.999 56.100 -0.300 0.000 1.000 200 R CB 0.195 30.256 30.300 -0.399 0.000 0.910 200 R HN 0.577 nan 8.270 nan 0.000 0.455 201 Y N -0.543 119.737 120.300 -0.033 0.000 2.527 201 Y HA 0.353 4.903 4.550 0.000 0.000 0.247 201 Y C 0.638 176.522 175.900 -0.027 0.000 1.138 201 Y CA 0.208 58.288 58.100 -0.032 0.000 1.228 201 Y CB 1.653 40.089 38.460 -0.040 0.000 1.252 201 Y HN 0.169 nan 8.280 nan 0.000 0.531 202 G N 0.226 109.070 108.800 0.075 0.000 2.629 202 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 202 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 202 G C 0.683 175.607 174.900 0.041 0.000 1.232 202 G CA -0.455 44.670 45.100 0.041 0.000 0.803 202 G HN 0.390 nan 8.290 nan 0.000 0.638 203 A N 0.342 123.175 122.820 0.021 0.000 1.940 203 A HA 0.116 4.436 4.320 0.000 0.000 0.219 203 A C 2.746 180.341 177.584 0.018 0.000 1.176 203 A CA 2.960 55.007 52.037 0.016 0.000 0.631 203 A CB -0.630 18.375 19.000 0.008 0.000 0.814 203 A HN 1.651 nan 8.150 nan 0.000 0.446 204 S N -0.119 115.593 115.700 0.019 0.000 2.419 204 S HA -0.018 4.453 4.470 0.000 0.000 0.233 204 S C 2.139 176.747 174.600 0.013 0.000 1.016 204 S CA 0.966 59.175 58.200 0.015 0.000 0.974 204 S CB -0.380 62.828 63.200 0.013 0.000 0.786 204 S HN 0.810 nan 8.310 nan 0.000 0.492 205 A N 1.193 124.026 122.820 0.021 0.000 2.070 205 A HA 0.118 4.438 4.320 0.000 0.000 0.220 205 A C 2.112 179.694 177.584 -0.004 0.000 1.159 205 A CA 1.375 53.416 52.037 0.006 0.000 0.656 205 A CB -0.858 18.167 19.000 0.042 0.000 0.800 205 A HN 0.516 nan 8.150 nan 0.000 0.453 206 G N -0.481 108.322 108.800 0.005 0.000 2.813 206 G HA2 0.011 3.972 3.960 0.000 0.000 0.209 206 G HA3 0.011 3.972 3.960 0.000 0.000 0.209 206 G C 0.456 175.360 174.900 0.007 0.000 1.150 206 G CA -0.322 44.773 45.100 -0.008 0.000 0.785 206 G HN 0.445 nan 8.290 nan 0.000 0.535 207 N N 0.267 118.977 118.700 0.016 0.000 2.399 207 N HA 0.314 5.054 4.740 0.000 0.000 0.250 207 N C 0.251 175.787 175.510 0.042 0.000 1.272 207 N CA -0.087 52.981 53.050 0.031 0.000 0.928 207 N CB 1.803 40.305 38.487 0.024 0.000 1.158 207 N HN 0.102 nan 8.380 nan 0.000 0.463 208 V N -2.613 117.337 119.914 0.059 0.000 2.881 208 V HA 0.902 5.023 4.120 0.000 0.000 0.316 208 V C 0.748 176.882 176.094 0.066 0.000 1.070 208 V CA -0.788 61.560 62.300 0.080 0.000 0.976 208 V CB 1.173 33.066 31.823 0.116 0.000 1.038 208 V HN 0.613 nan 8.190 nan 0.000 0.446 209 G N 0.902 109.749 108.800 0.079 0.000 2.531 209 G HA2 0.355 4.315 3.960 0.000 0.000 0.281 209 G HA3 0.355 4.315 3.960 0.000 0.000 0.281 209 G C 0.117 175.051 174.900 0.058 0.000 1.382 209 G CA 0.024 45.170 45.100 0.077 0.000 1.045 209 G HN 0.752 nan 8.290 nan 0.000 0.533 210 D N -0.242 120.181 120.400 0.038 0.000 2.149 210 D HA -0.081 4.559 4.640 0.000 0.000 0.198 210 D C 1.834 178.097 176.300 -0.062 0.000 0.990 210 D CA 1.195 55.169 54.000 -0.043 0.000 0.839 210 D CB 0.175 40.886 40.800 -0.148 0.000 0.948 210 D HN 0.600 nan 8.370 nan 0.000 0.460 211 E N -0.930 119.253 120.200 -0.028 0.000 2.465 211 E HA 0.309 4.659 4.350 0.000 0.000 0.195 211 E C 0.966 177.605 176.600 0.066 0.000 1.028 211 E CA 0.192 56.609 56.400 0.028 0.000 0.899 211 E CB 0.783 30.536 29.700 0.088 0.000 1.032 211 E HN 0.264 nan 8.360 nan 0.000 0.468 212 G N 1.201 110.037 108.800 0.060 0.000 2.175 212 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 212 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 212 G C 0.595 175.573 174.900 0.131 0.000 0.982 212 G CA -0.272 44.861 45.100 0.055 0.000 0.641 212 G HN 0.473 nan 8.290 nan 0.000 0.527 213 G N -0.193 108.706 108.800 0.164 0.000 2.569 213 G HA2 0.632 4.592 3.960 0.000 0.000 0.249 213 G HA3 0.632 4.592 3.960 0.000 0.000 0.249 213 G C 0.802 175.829 174.900 0.211 0.000 1.216 213 G CA 0.400 45.649 45.100 0.249 0.000 0.845 213 G HN 1.621 nan 8.290 nan 0.000 0.568 214 V N -1.056 118.961 119.914 0.172 0.000 2.999 214 V HA 0.552 4.672 4.120 0.000 0.000 0.307 214 V C 0.713 176.818 176.094 0.019 0.000 1.084 214 V CA -0.053 62.275 62.300 0.047 0.000 1.155 214 V CB 1.132 32.925 31.823 -0.051 0.000 0.975 214 V HN 1.336 nan 8.190 nan 0.000 0.490 215 A N 4.520 127.335 122.820 -0.008 0.000 3.105 215 A HA 0.644 4.964 4.320 0.000 0.000 0.336 215 A C -2.102 175.431 177.584 -0.084 0.000 1.042 215 A CA -1.392 50.626 52.037 -0.031 0.000 0.851 215 A CB -0.057 18.947 19.000 0.006 0.000 1.068 215 A HN 0.835 nan 8.150 nan 0.000 0.477 216 P HA 0.041 nan 4.420 nan 0.000 0.271 216 P C -0.519 176.624 177.300 -0.261 0.000 1.216 216 P CA -0.238 62.705 63.100 -0.262 0.000 0.776 216 P CB 0.754 32.151 31.700 -0.505 0.000 0.881 217 N N 3.511 122.087 118.700 -0.207 0.000 2.739 217 N HA 0.130 4.870 4.740 0.000 0.000 0.266 217 N C -0.130 175.255 175.510 -0.208 0.000 1.168 217 N CA -0.152 52.802 53.050 -0.160 0.000 1.055 217 N CB -0.865 37.574 38.487 -0.081 0.000 1.393 217 N HN 0.390 nan 8.380 nan 0.000 0.514 218 I N -1.398 119.017 120.570 -0.259 0.000 2.846 218 I HA 0.403 4.573 4.170 0.000 0.000 0.307 218 I C 0.412 176.439 176.117 -0.150 0.000 1.053 218 I CA -0.838 60.311 61.300 -0.251 0.000 1.050 218 I CB 2.145 39.890 38.000 -0.424 0.000 1.239 218 I HN 0.040 nan 8.210 nan 0.000 0.439 219 Q N 0.977 120.721 119.800 -0.094 0.000 2.350 219 Q HA 0.168 4.508 4.340 0.000 0.000 0.225 219 Q C -0.031 175.943 176.000 -0.044 0.000 0.878 219 Q CA 0.383 56.151 55.803 -0.059 0.000 0.935 219 Q CB 0.994 29.715 28.738 -0.029 0.000 1.099 219 Q HN 0.902 nan 8.270 nan 0.000 0.527 220 T N -4.255 110.271 114.554 -0.047 0.000 2.907 220 T HA 0.642 4.992 4.350 0.000 0.000 0.292 220 T C 0.696 175.383 174.700 -0.021 0.000 1.043 220 T CA -0.327 61.765 62.100 -0.014 0.000 1.003 220 T CB 1.807 70.682 68.868 0.012 0.000 1.084 220 T HN -0.032 nan 8.240 nan 0.000 0.483 221 A N 0.875 123.732 122.820 0.061 0.000 1.930 221 A HA 0.004 4.324 4.320 0.000 0.000 0.217 221 A C 1.993 179.588 177.584 0.018 0.000 1.175 221 A CA 1.614 53.739 52.037 0.146 0.000 0.627 221 A CB -1.000 18.162 19.000 0.271 0.000 0.815 221 A HN 0.937 nan 8.150 nan 0.000 0.443 222 E N 0.212 120.444 120.200 0.053 0.000 2.085 222 E HA -0.192 4.158 4.350 0.000 0.000 0.194 222 E C 1.920 178.542 176.600 0.037 0.000 0.994 222 E CA 1.585 58.044 56.400 0.097 0.000 0.801 222 E CB -0.226 29.583 29.700 0.182 0.000 0.743 222 E HN 0.752 nan 8.360 nan 0.000 0.453 223 E N 0.197 120.396 120.200 -0.000 0.000 2.058 223 E HA -0.233 4.117 4.350 0.000 0.000 0.194 223 E C 2.097 178.630 176.600 -0.111 0.000 0.997 223 E CA 1.094 57.490 56.400 -0.007 0.000 0.801 223 E CB -0.197 29.494 29.700 -0.016 0.000 0.746 223 E HN 0.302 nan 8.360 nan 0.000 0.450 224 A N 1.018 123.662 122.820 -0.294 0.000 1.877 224 A HA -0.155 4.165 4.320 0.000 0.000 0.216 224 A C 2.195 179.559 177.584 -0.366 0.000 1.186 224 A CA 1.109 52.836 52.037 -0.516 0.000 0.620 224 A CB -0.660 17.607 19.000 -1.222 0.000 0.822 224 A HN 0.137 nan 8.150 nan 0.000 0.443 225 L N -0.554 120.476 121.223 -0.322 0.000 2.141 225 L HA -0.172 4.168 4.340 0.000 0.000 0.209 225 L C 2.037 178.824 176.870 -0.138 0.000 1.094 225 L CA 1.136 55.769 54.840 -0.345 0.000 0.763 225 L CB -0.608 40.887 42.059 -0.939 0.000 0.908 225 L HN 0.293 nan 8.230 nan 0.000 0.437 226 D N 0.311 120.714 120.400 0.006 0.000 2.104 226 D HA -0.177 4.463 4.640 0.000 0.000 0.194 226 D C 2.377 178.722 176.300 0.075 0.000 0.994 226 D CA 1.226 55.305 54.000 0.131 0.000 0.830 226 D CB -0.209 40.670 40.800 0.132 0.000 0.959 226 D HN 0.214 nan 8.370 nan 0.000 0.452 227 L N 0.444 121.686 121.223 0.032 0.000 2.013 227 L HA -0.191 4.150 4.340 0.000 0.000 0.212 227 L C 2.556 179.434 176.870 0.015 0.000 1.073 227 L CA 0.891 55.748 54.840 0.027 0.000 0.753 227 L CB -0.305 41.762 42.059 0.014 0.000 0.890 227 L HN 0.062 nan 8.230 nan 0.000 0.432 228 I N -1.165 119.403 120.570 -0.003 0.000 2.179 228 I HA -0.271 3.899 4.170 0.000 0.000 0.242 228 I C 2.408 178.553 176.117 0.048 0.000 1.088 228 I CA 1.083 62.392 61.300 0.016 0.000 1.357 228 I CB -0.275 37.732 38.000 0.012 0.000 1.051 228 I HN 0.033 nan 8.210 nan 0.000 0.409 229 V N 0.675 120.635 119.914 0.078 0.000 2.343 229 V HA -0.293 3.827 4.120 0.000 0.000 0.247 229 V C 2.045 178.180 176.094 0.068 0.000 1.051 229 V CA 1.971 64.332 62.300 0.102 0.000 1.036 229 V CB -0.697 31.232 31.823 0.176 0.000 0.654 229 V HN 0.381 nan 8.190 nan 0.000 0.451 230 D N 0.419 120.853 120.400 0.056 0.000 2.117 230 D HA -0.124 4.516 4.640 0.000 0.000 0.197 230 D C 2.226 178.538 176.300 0.020 0.000 0.987 230 D CA 1.662 55.682 54.000 0.033 0.000 0.829 230 D CB -0.359 40.457 40.800 0.027 0.000 0.961 230 D HN 0.429 nan 8.370 nan 0.000 0.460 231 A N 0.547 123.380 122.820 0.022 0.000 1.877 231 A HA -0.145 4.175 4.320 0.000 0.000 0.216 231 A C 2.377 179.979 177.584 0.029 0.000 1.186 231 A CA 0.980 53.028 52.037 0.017 0.000 0.620 231 A CB -0.779 18.229 19.000 0.013 0.000 0.822 231 A HN 0.205 nan 8.150 nan 0.000 0.443 232 I N 0.099 120.696 120.570 0.045 0.000 2.118 232 I HA -0.332 3.839 4.170 0.000 0.000 0.241 232 I C 3.123 179.257 176.117 0.028 0.000 1.070 232 I CA 2.138 63.476 61.300 0.063 0.000 1.327 232 I CB -0.471 37.571 38.000 0.070 0.000 1.034 232 I HN 0.459 nan 8.210 nan 0.000 0.405 233 K N 0.930 121.340 120.400 0.016 0.000 2.002 233 K HA -0.041 4.279 4.320 0.000 0.000 0.209 233 K C 2.289 178.865 176.600 -0.041 0.000 1.048 233 K CA 1.533 57.814 56.287 -0.009 0.000 0.930 233 K CB -1.460 31.042 32.500 0.004 0.000 0.714 233 K HN 0.464 nan 8.250 nan 0.000 0.438 234 A N 0.797 123.599 122.820 -0.030 0.000 2.024 234 A HA 0.249 4.569 4.320 0.000 0.000 0.220 234 A C 2.613 180.153 177.584 -0.073 0.000 1.164 234 A CA 2.032 54.045 52.037 -0.040 0.000 0.643 234 A CB -0.602 18.385 19.000 -0.022 0.000 0.806 234 A HN 0.990 nan 8.150 nan 0.000 0.451 235 A N -2.157 120.606 122.820 -0.094 0.000 2.218 235 A HA 0.423 4.744 4.320 0.000 0.000 0.209 235 A C 1.742 179.017 177.584 -0.515 0.000 1.168 235 A CA 1.178 53.108 52.037 -0.178 0.000 0.804 235 A CB -0.677 18.310 19.000 -0.021 0.000 0.834 235 A HN 1.876 nan 8.150 nan 0.000 0.482 236 G N -1.326 107.242 108.800 -0.387 0.000 2.132 236 G HA2 -0.201 3.759 3.960 0.000 0.000 0.234 236 G HA3 -0.201 3.759 3.960 0.000 0.000 0.234 236 G C 0.208 174.885 174.900 -0.372 0.000 0.989 236 G CA 0.359 45.226 45.100 -0.388 0.000 0.676 236 G HN 0.625 nan 8.290 nan 0.000 0.522 237 H N 0.181 119.251 119.070 0.001 0.000 2.512 237 H HA 0.362 4.918 4.556 0.000 0.000 0.276 237 H C 1.073 176.402 175.328 0.002 0.000 1.126 237 H CA 0.086 56.133 56.048 -0.003 0.000 1.060 237 H CB -0.425 29.330 29.762 -0.011 0.000 1.646 237 H HN 0.748 nan 8.280 nan 0.000 0.571 238 D N 0.316 120.764 120.400 0.080 0.000 2.533 238 D HA 0.305 4.945 4.640 0.000 0.000 0.236 238 D C 1.542 177.878 176.300 0.060 0.000 1.137 238 D CA 0.970 55.006 54.000 0.059 0.000 0.867 238 D CB -0.026 40.794 40.800 0.033 0.000 1.170 238 D HN 0.432 nan 8.370 nan 0.000 0.474 239 G N 0.074 108.906 108.800 0.053 0.000 2.258 239 G HA2 -0.032 3.928 3.960 0.000 0.000 0.233 239 G HA3 -0.032 3.928 3.960 0.000 0.000 0.233 239 G C 1.365 176.292 174.900 0.045 0.000 1.006 239 G CA 1.224 46.352 45.100 0.046 0.000 0.620 239 G HN 1.650 nan 8.290 nan 0.000 0.511 240 K N -0.061 120.368 120.400 0.049 0.000 2.354 240 K HA 0.745 5.065 4.320 0.000 0.000 0.194 240 K C 0.715 177.312 176.600 -0.004 0.000 1.038 240 K CA 1.141 57.444 56.287 0.028 0.000 1.052 240 K CB 0.348 32.861 32.500 0.020 0.000 0.861 240 K HN 0.590 nan 8.250 nan 0.000 0.535 241 I N 2.300 122.872 120.570 0.003 0.000 2.389 241 I HA 0.434 4.604 4.170 0.000 0.000 0.288 241 I C -0.575 175.524 176.117 -0.030 0.000 0.999 241 I CA -1.218 60.062 61.300 -0.034 0.000 1.129 241 I CB 1.387 39.382 38.000 -0.008 0.000 1.288 241 I HN 0.023 nan 8.210 nan 0.000 0.444 242 K N 5.908 126.256 120.400 -0.088 0.000 2.288 242 K HA 0.723 5.043 4.320 0.000 0.000 0.234 242 K C -0.467 176.071 176.600 -0.103 0.000 1.037 242 K CA -0.858 55.386 56.287 -0.071 0.000 0.914 242 K CB 2.119 34.568 32.500 -0.085 0.000 1.197 242 K HN 0.435 nan 8.250 nan 0.000 0.471 243 I N -0.017 120.524 120.570 -0.048 0.000 2.545 243 I HA 0.381 4.551 4.170 0.000 0.000 0.292 243 I C 0.089 176.218 176.117 0.020 0.000 1.040 243 I CA -0.809 60.479 61.300 -0.019 0.000 1.068 243 I CB 2.334 40.355 38.000 0.035 0.000 1.251 243 I HN 0.563 nan 8.210 nan 0.000 0.424 244 G N 6.014 114.854 108.800 0.068 0.000 2.448 244 G HA2 0.798 4.758 3.960 0.000 0.000 0.324 244 G HA3 0.798 4.758 3.960 0.000 0.000 0.324 244 G C -1.190 173.710 174.900 0.001 0.000 1.203 244 G CA -0.548 44.644 45.100 0.154 0.000 0.954 244 G HN 0.402 nan 8.290 nan 0.000 0.480 245 L N 1.039 122.195 121.223 -0.112 0.000 2.346 245 L HA 0.459 4.799 4.340 0.000 0.000 0.274 245 L C -1.088 175.632 176.870 -0.249 0.000 1.007 245 L CA -0.996 53.674 54.840 -0.284 0.000 0.818 245 L CB 2.460 44.282 42.059 -0.395 0.000 1.284 245 L HN 0.392 nan 8.230 nan 0.000 0.424 246 D N 0.883 121.130 120.400 -0.255 0.000 2.461 246 D HA 0.247 4.887 4.640 0.000 0.000 0.240 246 D C 0.481 176.638 176.300 -0.238 0.000 1.094 246 D CA -0.483 53.393 54.000 -0.207 0.000 0.868 246 D CB 1.441 42.179 40.800 -0.104 0.000 1.062 246 D HN 0.512 nan 8.370 nan 0.000 0.530 247 C N 3.034 122.170 119.300 -0.272 0.000 2.450 247 C HA 0.234 4.694 4.460 0.000 0.000 0.279 247 C C 1.676 176.591 174.990 -0.125 0.000 1.335 247 C CA 0.395 59.306 59.018 -0.179 0.000 1.749 247 C CB -1.318 26.284 27.740 -0.230 0.000 1.963 247 C HN 0.883 nan 8.230 nan 0.000 0.501 248 A N 1.470 124.164 122.820 -0.210 0.000 2.511 248 A HA -0.226 4.094 4.320 0.000 0.000 0.297 248 A C 1.608 178.914 177.584 -0.464 0.000 1.476 248 A CA 0.916 52.809 52.037 -0.240 0.000 0.757 248 A CB -1.778 17.116 19.000 -0.178 0.000 1.072 248 A HN 1.040 nan 8.150 nan 0.000 0.413 249 S N -0.742 114.598 115.700 -0.600 0.000 2.440 249 S HA -0.140 4.330 4.470 0.000 0.000 0.238 249 S C 1.742 175.782 174.600 -0.933 0.000 1.010 249 S CA 1.497 58.997 58.200 -1.166 0.000 0.972 249 S CB -0.463 62.326 63.200 -0.686 0.000 0.774 249 S HN 1.057 nan 8.310 nan 0.000 0.501 250 S N 1.857 117.273 115.700 -0.472 0.000 2.419 250 S HA -0.042 4.428 4.470 0.000 0.000 0.233 250 S C 1.697 176.111 174.600 -0.311 0.000 1.016 250 S CA 0.992 59.033 58.200 -0.266 0.000 0.974 250 S CB -0.324 62.782 63.200 -0.156 0.000 0.786 250 S HN 0.532 nan 8.310 nan 0.000 0.492 251 E N 0.883 120.797 120.200 -0.477 0.000 2.418 251 E HA -0.044 4.306 4.350 0.000 0.000 0.197 251 E C 0.737 176.948 176.600 -0.648 0.000 1.026 251 E CA 0.619 56.747 56.400 -0.453 0.000 0.862 251 E CB -0.104 29.354 29.700 -0.402 0.000 0.799 251 E HN 0.853 nan 8.360 nan 0.000 0.518 252 F N -2.712 116.906 119.950 -0.552 0.000 2.817 252 F HA 0.334 4.861 4.527 0.000 0.000 0.319 252 F C -0.091 175.557 175.800 -0.254 0.000 1.136 252 F CA -1.323 56.337 58.000 -0.568 0.000 1.177 252 F CB -0.463 38.096 39.000 -0.736 0.000 1.088 252 F HN -0.273 nan 8.300 nan 0.000 0.520 253 F N 3.547 123.266 119.950 -0.386 0.000 2.404 253 F HA 0.657 5.184 4.527 0.000 0.000 0.359 253 F C -0.080 175.524 175.800 -0.327 0.000 1.134 253 F CA -0.717 56.996 58.000 -0.478 0.000 1.160 253 F CB -0.187 38.536 39.000 -0.460 0.000 1.186 253 F HN 0.186 nan 8.300 nan 0.000 0.526 254 K N 2.488 122.478 120.400 -0.683 0.000 2.422 254 K HA 0.565 4.885 4.320 0.000 0.000 0.251 254 K C 0.190 176.543 176.600 -0.410 0.000 0.933 254 K CA -0.287 55.714 56.287 -0.476 0.000 0.798 254 K CB 0.279 32.571 32.500 -0.347 0.000 1.238 254 K HN 1.179 nan 8.250 nan 0.000 0.428 255 D N -0.071 120.162 120.400 -0.280 0.000 2.706 255 D HA 0.211 4.852 4.640 0.000 0.000 0.230 255 D C 1.776 177.935 176.300 -0.234 0.000 1.184 255 D CA 2.262 56.171 54.000 -0.151 0.000 0.628 255 D CB -1.964 38.866 40.800 0.049 0.000 1.019 255 D HN 2.498 nan 8.370 nan 0.000 0.415 256 G N -1.626 106.833 108.800 -0.568 0.000 2.166 256 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 256 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 256 G C 0.417 175.145 174.900 -0.287 0.000 0.986 256 G CA 1.363 46.179 45.100 -0.473 0.000 0.683 256 G HN 1.139 nan 8.290 nan 0.000 0.527 257 K N -1.728 118.434 120.400 -0.396 0.000 2.399 257 K HA 0.650 4.970 4.320 0.000 0.000 0.260 257 K C -1.289 175.166 176.600 -0.242 0.000 1.049 257 K CA -1.016 55.228 56.287 -0.071 0.000 0.890 257 K CB 1.414 34.052 32.500 0.231 0.000 1.430 257 K HN 0.043 nan 8.250 nan 0.000 0.459 258 Y N 0.539 120.982 120.300 0.239 0.000 2.328 258 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 258 Y C -0.566 175.332 175.900 -0.004 0.000 0.958 258 Y CA -0.851 57.398 58.100 0.249 0.000 1.167 258 Y CB 1.359 40.051 38.460 0.387 0.000 1.151 258 Y HN 0.427 nan 8.280 nan 0.000 0.470 259 D N 4.122 124.423 120.400 -0.164 0.000 2.428 259 D HA 0.213 4.854 4.640 0.000 0.000 0.221 259 D C 0.205 176.312 176.300 -0.323 0.000 1.123 259 D CA -0.068 53.580 54.000 -0.587 0.000 0.869 259 D CB 0.809 40.854 40.800 -1.258 0.000 1.032 259 D HN 0.632 nan 8.370 nan 0.000 0.506 260 L N 2.241 123.304 121.223 -0.266 0.000 2.627 260 L HA 0.165 4.505 4.340 0.000 0.000 0.233 260 L C 1.233 178.043 176.870 -0.100 0.000 1.144 260 L CA 0.750 55.408 54.840 -0.303 0.000 0.892 260 L CB -0.289 41.627 42.059 -0.238 0.000 1.039 260 L HN 0.506 nan 8.230 nan 0.000 0.442 261 D N -0.636 119.745 120.400 -0.031 0.000 2.720 261 D HA 0.124 4.765 4.640 0.000 0.000 0.285 261 D C 1.203 177.496 176.300 -0.012 0.000 1.359 261 D CA -0.448 53.547 54.000 -0.008 0.000 0.818 261 D CB -0.358 40.473 40.800 0.052 0.000 1.108 261 D HN 0.316 nan 8.370 nan 0.000 0.474 262 F N 0.008 119.877 119.950 -0.136 0.000 2.408 262 F HA 0.112 4.639 4.527 0.000 0.000 0.300 262 F C 1.738 177.519 175.800 -0.032 0.000 1.090 262 F CA 0.871 58.807 58.000 -0.106 0.000 1.427 262 F CB 0.057 39.012 39.000 -0.075 0.000 1.070 262 F HN 0.066 nan 8.300 nan 0.000 0.549 263 K N 0.845 120.844 120.400 -0.670 0.000 2.400 263 K HA 0.105 4.425 4.320 0.000 0.000 0.194 263 K C 1.030 177.512 176.600 -0.197 0.000 1.033 263 K CA 0.555 56.549 56.287 -0.488 0.000 1.021 263 K CB -0.485 31.660 32.500 -0.591 0.000 0.808 263 K HN 0.530 nan 8.250 nan 0.000 0.505 267 S N 0.334 116.150 115.700 0.193 0.000 2.560 267 S HA 0.286 4.756 4.470 0.000 0.000 0.284 267 S C 0.003 174.765 174.600 0.270 0.000 1.327 267 S CA 0.001 58.362 58.200 0.268 0.000 1.055 267 S CB 0.898 64.327 63.200 0.382 0.000 0.868 267 S HN 0.792 nan 8.310 nan 0.000 0.506 268 D N 2.461 122.965 120.400 0.173 0.000 2.363 268 D HA 0.263 4.903 4.640 0.000 0.000 0.263 268 D C 1.255 177.446 176.300 -0.182 0.000 1.258 268 D CA 0.338 54.347 54.000 0.014 0.000 0.907 268 D CB 0.847 41.658 40.800 0.018 0.000 1.107 268 D HN 0.764 nan 8.370 nan 0.000 0.495 269 K N 2.075 122.142 120.400 -0.555 0.000 2.280 269 K HA -0.120 4.200 4.320 0.000 0.000 0.202 269 K C 1.861 177.982 176.600 -0.800 0.000 1.047 269 K CA 1.615 57.097 56.287 -1.342 0.000 0.942 269 K CB -0.782 31.098 32.500 -1.034 0.000 0.739 269 K HN 0.586 nan 8.250 nan 0.000 0.457 270 S N -0.180 115.305 115.700 -0.359 0.000 2.562 270 S HA 0.049 4.519 4.470 0.000 0.000 0.221 270 S C 1.623 176.194 174.600 -0.048 0.000 0.975 270 S CA 0.670 58.771 58.200 -0.166 0.000 0.918 270 S CB 0.174 63.311 63.200 -0.105 0.000 0.772 270 S HN 0.639 nan 8.310 nan 0.000 0.531 271 K N -0.206 120.199 120.400 0.007 0.000 2.353 271 K HA 0.153 4.473 4.320 0.000 0.000 0.195 271 K C -0.665 176.118 176.600 0.306 0.000 1.031 271 K CA -0.405 55.968 56.287 0.143 0.000 1.079 271 K CB 0.177 32.762 32.500 0.142 0.000 0.857 271 K HN 0.346 nan 8.250 nan 0.000 0.535 272 W N 2.530 123.855 121.300 0.041 0.000 2.223 272 W HA 0.118 4.779 4.660 0.000 0.000 0.334 272 W C 0.408 176.981 176.519 0.090 0.000 1.334 272 W CA -0.750 56.636 57.345 0.068 0.000 1.246 272 W CB -0.281 29.214 29.460 0.058 0.000 1.184 272 W HN -0.082 nan 8.180 nan 0.000 0.563 273 L N 3.270 124.698 121.223 0.342 0.000 2.343 273 L HA 0.417 4.757 4.340 0.000 0.000 0.275 273 L C 1.222 178.303 176.870 0.352 0.000 1.056 273 L CA -0.886 54.113 54.840 0.266 0.000 0.804 273 L CB 0.827 42.986 42.059 0.167 0.000 1.203 273 L HN 0.449 nan 8.230 nan 0.000 0.440 274 T N -1.353 113.365 114.554 0.273 0.000 2.754 274 T HA 0.196 4.547 4.350 0.000 0.000 0.286 274 T C 1.298 176.207 174.700 0.348 0.000 0.997 274 T CA -0.064 62.221 62.100 0.309 0.000 0.982 274 T CB 1.270 70.258 68.868 0.201 0.000 1.027 274 T HN 0.691 nan 8.240 nan 0.000 0.529 275 G N 0.703 109.726 108.800 0.372 0.000 2.421 275 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 275 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 275 G C -0.865 174.164 174.900 0.215 0.000 1.171 275 G CA 0.509 45.800 45.100 0.318 0.000 0.775 275 G HN 0.652 nan 8.290 nan 0.000 0.543 276 P HA -0.018 nan 4.420 nan 0.000 0.221 276 P C 1.817 179.193 177.300 0.127 0.000 1.150 276 P CA 0.960 64.164 63.100 0.173 0.000 0.800 276 P CB 0.041 31.832 31.700 0.152 0.000 0.787 277 Q N -1.116 118.744 119.800 0.100 0.000 2.119 277 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 277 Q C 1.976 177.944 176.000 -0.054 0.000 0.972 277 Q CA 0.920 56.754 55.803 0.051 0.000 0.847 277 Q CB -0.650 28.133 28.738 0.075 0.000 0.903 277 Q HN 0.185 nan 8.270 nan 0.000 0.433 278 L N 0.419 121.575 121.223 -0.112 0.000 2.072 278 L HA -0.041 4.299 4.340 0.000 0.000 0.205 278 L C 2.159 178.599 176.870 -0.716 0.000 1.079 278 L CA 1.687 56.253 54.840 -0.457 0.000 0.752 278 L CB -0.656 41.082 42.059 -0.536 0.000 0.906 278 L HN 0.104 nan 8.230 nan 0.000 0.436 279 A N -0.436 122.241 122.820 -0.237 0.000 1.940 279 A HA -0.229 4.091 4.320 0.000 0.000 0.219 279 A C 2.134 179.702 177.584 -0.027 0.000 1.176 279 A CA 2.172 54.179 52.037 -0.049 0.000 0.631 279 A CB -1.583 17.625 19.000 0.348 0.000 0.814 279 A HN 0.557 nan 8.150 nan 0.000 0.446 280 D N -0.418 120.013 120.400 0.051 0.000 2.178 280 D HA 0.011 4.651 4.640 0.000 0.000 0.202 280 D C 1.913 178.241 176.300 0.047 0.000 0.974 280 D CA 1.441 55.524 54.000 0.140 0.000 0.841 280 D CB -0.446 40.426 40.800 0.121 0.000 0.953 280 D HN 0.323 nan 8.370 nan 0.000 0.478 281 L N -0.180 120.972 121.223 -0.118 0.000 1.989 281 L HA -0.120 4.220 4.340 0.000 0.000 0.211 281 L C 2.393 179.246 176.870 -0.028 0.000 1.071 281 L CA 1.867 56.628 54.840 -0.133 0.000 0.749 281 L CB -0.973 40.900 42.059 -0.310 0.000 0.890 281 L HN 0.434 nan 8.230 nan 0.000 0.431 282 Y N -0.344 119.901 120.300 -0.093 0.000 2.165 282 Y HA -0.253 4.298 4.550 0.000 0.000 0.286 282 Y C 2.739 178.652 175.900 0.021 0.000 1.155 282 Y CA 1.708 59.749 58.100 -0.098 0.000 1.164 282 Y CB -1.409 36.899 38.460 -0.254 0.000 0.978 282 Y HN 0.454 nan 8.280 nan 0.000 0.513 283 H N -0.915 118.329 119.070 0.289 0.000 2.423 283 H HA -0.121 4.435 4.556 0.000 0.000 0.297 283 H C 2.403 177.811 175.328 0.133 0.000 1.075 283 H CA 1.403 57.565 56.048 0.191 0.000 1.342 283 H CB 0.031 29.879 29.762 0.143 0.000 1.395 283 H HN 0.353 nan 8.280 nan 0.000 0.530 284 S N 0.595 116.435 115.700 0.234 0.000 2.387 284 S HA -0.092 4.378 4.470 0.000 0.000 0.226 284 S C 2.038 176.743 174.600 0.174 0.000 1.026 284 S CA 0.663 58.958 58.200 0.159 0.000 0.972 284 S CB -0.452 62.822 63.200 0.123 0.000 0.814 284 S HN 0.307 nan 8.310 nan 0.000 0.477 285 L N 0.511 121.883 121.223 0.249 0.000 2.046 285 L HA -0.020 4.320 4.340 0.000 0.000 0.208 285 L C 2.910 179.982 176.870 0.336 0.000 1.077 285 L CA 1.478 56.553 54.840 0.392 0.000 0.747 285 L CB -0.696 41.562 42.059 0.332 0.000 0.896 285 L HN 0.311 nan 8.230 nan 0.000 0.432 286 M N 0.167 119.911 119.600 0.240 0.000 2.213 286 M HA -0.191 4.289 4.480 0.000 0.000 0.263 286 M C 2.789 179.165 176.300 0.127 0.000 1.062 286 M CA 2.121 57.532 55.300 0.186 0.000 1.105 286 M CB -0.527 32.187 32.600 0.191 0.000 1.385 286 M HN 0.281 nan 8.290 nan 0.000 0.417 287 K N 0.705 121.165 120.400 0.100 0.000 2.103 287 K HA -0.077 4.244 4.320 0.000 0.000 0.204 287 K C 1.877 178.450 176.600 -0.045 0.000 1.052 287 K CA 1.628 57.933 56.287 0.029 0.000 0.945 287 K CB -0.697 31.817 32.500 0.024 0.000 0.722 287 K HN 0.424 nan 8.250 nan 0.000 0.443 288 R N -1.548 118.871 120.500 -0.134 0.000 2.210 288 R HA 0.122 4.462 4.340 0.000 0.000 0.203 288 R C -0.443 175.531 176.300 -0.543 0.000 1.010 288 R CA 0.352 56.186 56.100 -0.443 0.000 1.008 288 R CB 0.138 29.958 30.300 -0.800 0.000 0.923 288 R HN 0.506 nan 8.270 nan 0.000 0.469 289 Y N -0.234 120.100 120.300 0.056 0.000 2.499 289 Y HA 0.370 4.920 4.550 0.000 0.000 0.347 289 Y C -2.049 173.880 175.900 0.049 0.000 0.987 289 Y CA -3.286 54.847 58.100 0.056 0.000 1.044 289 Y CB 1.813 40.317 38.460 0.072 0.000 1.245 289 Y HN -0.039 nan 8.280 nan 0.000 0.461 290 P HA 0.167 nan 4.420 nan 0.000 0.225 290 P C -0.435 176.929 177.300 0.108 0.000 1.768 290 P CA 0.442 63.614 63.100 0.121 0.000 0.943 290 P CB -0.464 31.291 31.700 0.091 0.000 1.936 291 I N 1.487 122.133 120.570 0.127 0.000 2.452 291 I HA -0.003 4.167 4.170 0.000 0.000 0.287 291 I C 1.700 177.873 176.117 0.092 0.000 1.079 291 I CA -0.178 61.180 61.300 0.097 0.000 1.387 291 I CB 1.481 39.541 38.000 0.099 0.000 1.404 291 I HN -0.009 nan 8.210 nan 0.000 0.522 292 V N 1.595 121.572 119.914 0.105 0.000 3.477 292 V HA 0.333 4.454 4.120 0.000 0.000 0.297 292 V C 0.323 176.555 176.094 0.230 0.000 1.433 292 V CA -0.054 62.350 62.300 0.175 0.000 1.052 292 V CB 0.390 32.353 31.823 0.234 0.000 0.895 292 V HN 0.665 nan 8.190 nan 0.000 0.438 293 S N -0.052 115.744 115.700 0.161 0.000 2.543 293 S HA 0.782 5.252 4.470 0.000 0.000 0.273 293 S C -1.441 173.158 174.600 -0.002 0.000 1.152 293 S CA -0.484 57.783 58.200 0.113 0.000 0.910 293 S CB 1.751 65.030 63.200 0.131 0.000 1.105 293 S HN 0.347 nan 8.310 nan 0.000 0.465 294 I N 3.095 123.622 120.570 -0.071 0.000 2.569 294 I HA 0.469 4.639 4.170 0.000 0.000 0.290 294 I C -0.472 175.514 176.117 -0.218 0.000 1.088 294 I CA -0.505 60.669 61.300 -0.209 0.000 1.047 294 I CB 2.110 39.908 38.000 -0.337 0.000 1.237 294 I HN 0.643 nan 8.210 nan 0.000 0.421 295 E N 5.443 125.494 120.200 -0.247 0.000 2.199 295 E HA 0.239 4.589 4.350 0.000 0.000 0.269 295 E C -1.010 175.440 176.600 -0.250 0.000 0.899 295 E CA -0.449 55.851 56.400 -0.167 0.000 0.772 295 E CB 1.176 30.808 29.700 -0.113 0.000 1.155 295 E HN 0.565 nan 8.360 nan 0.000 0.408 296 D N 3.981 124.296 120.400 -0.142 0.000 2.686 296 D HA -0.147 4.493 4.640 0.000 0.000 0.235 296 D C -1.809 174.110 176.300 -0.635 0.000 1.160 296 D CA 0.599 54.478 54.000 -0.201 0.000 0.645 296 D CB -0.581 40.181 40.800 -0.062 0.000 1.039 296 D HN 0.473 nan 8.370 nan 0.000 0.423 297 P HA -0.127 nan 4.420 nan 0.000 0.220 297 P C 0.358 176.688 177.300 -1.618 0.000 1.148 297 P CA 1.108 63.386 63.100 -1.370 0.000 0.803 297 P CB 0.228 30.902 31.700 -1.710 0.000 0.782 298 F N -0.723 118.627 119.950 -1.001 0.000 2.631 298 F HA 0.623 5.151 4.527 0.000 0.000 0.328 298 F C 0.764 176.411 175.800 -0.254 0.000 1.067 298 F CA -1.631 55.965 58.000 -0.673 0.000 0.969 298 F CB 0.234 38.826 39.000 -0.680 0.000 1.332 298 F HN -0.230 nan 8.300 nan 0.000 0.490 299 A N 0.280 123.101 122.820 0.001 0.000 2.448 299 A HA 0.192 4.512 4.320 0.000 0.000 0.239 299 A C 1.203 178.781 177.584 -0.010 0.000 1.080 299 A CA 0.025 51.923 52.037 -0.230 0.000 0.779 299 A CB -0.086 18.244 19.000 -1.116 0.000 1.026 299 A HN 0.934 nan 8.150 nan 0.000 0.499 300 E N -0.084 120.045 120.200 -0.118 0.000 2.347 300 E HA -0.107 4.243 4.350 0.000 0.000 0.196 300 E C -0.570 175.782 176.600 -0.415 0.000 1.008 300 E CA 1.190 57.466 56.400 -0.207 0.000 0.852 300 E CB 0.006 29.607 29.700 -0.164 0.000 0.783 300 E HN 0.634 nan 8.360 nan 0.000 0.505 301 D N 0.936 121.152 120.400 -0.306 0.000 2.571 301 D HA 0.032 4.672 4.640 0.000 0.000 0.239 301 D C -0.453 175.708 176.300 -0.232 0.000 1.267 301 D CA -0.031 53.769 54.000 -0.334 0.000 0.823 301 D CB 0.417 41.191 40.800 -0.043 0.000 1.056 301 D HN 0.012 nan 8.370 nan 0.000 0.494 302 D N -0.126 120.153 120.400 -0.202 0.000 2.973 302 D HA 0.058 4.698 4.640 0.000 0.000 0.263 302 D C 0.921 177.308 176.300 0.146 0.000 1.266 302 D CA -0.611 53.399 54.000 0.018 0.000 0.975 302 D CB -0.252 40.553 40.800 0.008 0.000 1.032 302 D HN 0.065 nan 8.370 nan 0.000 0.510 303 W N 0.992 122.352 121.300 0.100 0.000 2.325 303 W HA -0.173 4.488 4.660 0.000 0.000 0.299 303 W C 2.506 179.124 176.519 0.165 0.000 1.215 303 W CA 1.569 58.963 57.345 0.082 0.000 1.244 303 W CB -0.521 28.945 29.460 0.010 0.000 1.140 303 W HN 0.362 nan 8.180 nan 0.000 0.523 304 E N 0.587 120.987 120.200 0.334 0.000 2.051 304 E HA -0.106 4.244 4.350 0.000 0.000 0.192 304 E C 2.025 178.735 176.600 0.183 0.000 0.991 304 E CA 1.940 58.475 56.400 0.226 0.000 0.799 304 E CB -1.219 28.567 29.700 0.143 0.000 0.748 304 E HN 0.294 nan 8.360 nan 0.000 0.449 305 A N -0.313 122.545 122.820 0.062 0.000 1.902 305 A HA -0.051 4.269 4.320 0.000 0.000 0.217 305 A C 2.201 179.677 177.584 -0.181 0.000 1.181 305 A CA 1.599 53.486 52.037 -0.250 0.000 0.623 305 A CB -0.840 17.749 19.000 -0.684 0.000 0.818 305 A HN 0.687 nan 8.150 nan 0.000 0.443 306 W N 0.409 121.675 121.300 -0.057 0.000 2.335 306 W HA -0.125 4.535 4.660 0.000 0.000 0.311 306 W C 2.916 179.594 176.519 0.263 0.000 1.213 306 W CA 1.845 59.296 57.345 0.176 0.000 1.274 306 W CB -0.640 28.890 29.460 0.118 0.000 1.148 306 W HN 0.260 nan 8.180 nan 0.000 0.498 307 S N -1.703 114.283 115.700 0.476 0.000 2.368 307 S HA -0.259 4.211 4.470 0.000 0.000 0.224 307 S C 1.688 176.512 174.600 0.374 0.000 1.029 307 S CA 1.457 59.898 58.200 0.401 0.000 0.988 307 S CB -0.790 62.604 63.200 0.324 0.000 0.838 307 S HN 0.404 nan 8.310 nan 0.000 0.462 308 H N -0.224 118.978 119.070 0.219 0.000 2.290 308 H HA -0.143 4.413 4.556 0.000 0.000 0.298 308 H C 2.151 177.611 175.328 0.219 0.000 1.087 308 H CA 1.861 58.010 56.048 0.168 0.000 1.291 308 H CB -0.392 29.425 29.762 0.091 0.000 1.369 308 H HN 0.432 nan 8.280 nan 0.000 0.492 309 F N 0.706 120.635 119.950 -0.036 0.000 2.161 309 F HA -0.209 4.319 4.527 0.000 0.000 0.300 309 F C 2.303 178.150 175.800 0.079 0.000 1.089 309 F CA 1.323 59.322 58.000 -0.002 0.000 1.282 309 F CB -0.704 38.441 39.000 0.241 0.000 1.010 309 F HN 0.154 nan 8.300 nan 0.000 0.485 310 F N 1.225 121.213 119.950 0.063 0.000 2.186 310 F HA -0.088 4.440 4.527 0.000 0.000 0.299 310 F C 2.238 177.987 175.800 -0.085 0.000 1.090 310 F CA 1.554 59.547 58.000 -0.011 0.000 1.307 310 F CB -0.632 38.445 39.000 0.128 0.000 1.019 310 F HN -0.178 nan 8.300 nan 0.000 0.489 311 K N -0.818 119.543 120.400 -0.066 0.000 2.228 311 K HA -0.197 4.123 4.320 0.000 0.000 0.205 311 K C 1.426 177.869 176.600 -0.261 0.000 1.045 311 K CA 1.980 58.190 56.287 -0.128 0.000 0.931 311 K CB -0.391 32.108 32.500 -0.002 0.000 0.727 311 K HN 0.493 nan 8.250 nan 0.000 0.458 312 T N -4.606 109.751 114.554 -0.328 0.000 3.058 312 T HA 0.353 4.703 4.350 0.000 0.000 0.278 312 T C 1.641 176.119 174.700 -0.370 0.000 0.974 312 T CA 0.151 62.067 62.100 -0.306 0.000 0.893 312 T CB 0.585 69.314 68.868 -0.230 0.000 1.138 312 T HN 0.068 nan 8.240 nan 0.000 0.529 313 A N 2.147 124.639 122.820 -0.548 0.000 1.892 313 A HA 0.323 4.644 4.320 0.000 0.000 0.218 313 A C 2.446 179.830 177.584 -0.332 0.000 1.188 313 A CA 1.909 53.597 52.037 -0.582 0.000 0.631 313 A CB -1.584 16.992 19.000 -0.707 0.000 0.822 313 A HN 1.645 nan 8.150 nan 0.000 0.447 314 G N -1.409 107.179 108.800 -0.353 0.000 2.155 314 G HA2 -0.258 3.703 3.960 0.000 0.000 0.257 314 G HA3 -0.258 3.703 3.960 0.000 0.000 0.257 314 G C 0.263 175.059 174.900 -0.174 0.000 0.983 314 G CA 0.899 45.855 45.100 -0.241 0.000 0.676 314 G HN 1.694 nan 8.290 nan 0.000 0.528 315 I N -4.294 116.177 120.570 -0.166 0.000 3.279 315 I HA 0.702 4.872 4.170 0.000 0.000 0.315 315 I C 0.029 176.097 176.117 -0.082 0.000 1.187 315 I CA -1.571 59.675 61.300 -0.089 0.000 0.953 315 I CB 1.513 39.510 38.000 -0.006 0.000 1.279 315 I HN 0.044 nan 8.210 nan 0.000 0.465 316 Q N 2.387 122.156 119.800 -0.052 0.000 2.263 316 Q HA 0.230 4.570 4.340 0.000 0.000 0.289 316 Q C -1.306 174.730 176.000 0.061 0.000 1.061 316 Q CA 0.086 55.882 55.803 -0.012 0.000 0.927 316 Q CB 0.598 29.410 28.738 0.122 0.000 1.154 316 Q HN 0.484 nan 8.270 nan 0.000 0.378 317 I N 5.532 126.158 120.570 0.094 0.000 2.382 317 I HA 0.265 4.436 4.170 0.000 0.000 0.286 317 I C -0.528 175.593 176.117 0.007 0.000 1.002 317 I CA -0.686 60.671 61.300 0.095 0.000 1.135 317 I CB 1.343 39.504 38.000 0.268 0.000 1.288 317 I HN 0.402 nan 8.210 nan 0.000 0.448 318 V N 5.556 125.481 119.914 0.019 0.000 2.394 318 V HA 0.577 4.697 4.120 0.000 0.000 0.282 318 V C 0.636 176.812 176.094 0.137 0.000 1.031 318 V CA -0.752 61.552 62.300 0.006 0.000 0.881 318 V CB 1.558 33.356 31.823 -0.041 0.000 0.982 318 V HN 0.845 nan 8.190 nan 0.000 0.451 319 A N 3.088 125.953 122.820 0.076 0.000 2.309 319 A HA 0.556 4.876 4.320 0.000 0.000 0.290 319 A C 0.249 177.846 177.584 0.022 0.000 1.206 319 A CA -0.172 51.885 52.037 0.034 0.000 0.850 319 A CB 0.589 19.532 19.000 -0.094 0.000 1.118 319 A HN 0.892 nan 8.150 nan 0.000 0.523 320 D N 2.825 123.241 120.400 0.025 0.000 3.013 320 D HA 0.230 4.870 4.640 0.000 0.000 0.235 320 D C 1.933 178.203 176.300 -0.050 0.000 1.540 320 D CA 1.017 55.015 54.000 -0.003 0.000 1.303 320 D CB -0.095 40.713 40.800 0.012 0.000 0.980 320 D HN 0.408 nan 8.370 nan 0.000 0.250 321 A N 0.562 123.357 122.820 -0.043 0.000 2.019 321 A HA -0.065 4.255 4.320 0.000 0.000 0.219 321 A C 2.252 179.734 177.584 -0.169 0.000 1.164 321 A CA 1.380 53.370 52.037 -0.079 0.000 0.644 321 A CB -0.876 18.086 19.000 -0.064 0.000 0.805 321 A HN 0.396 nan 8.150 nan 0.000 0.449 322 L N 0.238 121.291 121.223 -0.283 0.000 2.042 322 L HA -0.160 4.181 4.340 0.000 0.000 0.210 322 L C 2.441 179.051 176.870 -0.433 0.000 1.076 322 L CA 2.875 57.344 54.840 -0.618 0.000 0.749 322 L CB -0.384 40.943 42.059 -1.220 0.000 0.893 322 L HN 0.547 nan 8.230 nan 0.000 0.432 323 T N -4.551 109.859 114.554 -0.240 0.000 2.971 323 T HA 0.132 4.482 4.350 0.000 0.000 0.252 323 T C 0.896 175.564 174.700 -0.054 0.000 1.022 323 T CA 0.348 62.387 62.100 -0.101 0.000 0.980 323 T CB -0.541 68.302 68.868 -0.042 0.000 1.044 323 T HN 0.449 nan 8.240 nan 0.000 0.501 324 V N 1.115 120.992 119.914 -0.061 0.000 5.176 324 V HA -0.251 3.869 4.120 0.000 0.000 0.252 324 V C 0.327 176.407 176.094 -0.024 0.000 0.665 324 V CA 0.763 63.041 62.300 -0.037 0.000 0.654 324 V CB -3.490 28.312 31.823 -0.034 0.000 0.440 324 V HN 0.731 nan 8.190 nan 0.000 0.806 325 T N -0.527 114.014 114.554 -0.021 0.000 3.558 325 T HA -0.278 4.072 4.350 0.000 0.000 0.391 325 T C 0.242 174.926 174.700 -0.026 0.000 0.766 325 T CA 1.579 63.666 62.100 -0.022 0.000 1.951 325 T CB -1.620 67.240 68.868 -0.014 0.000 1.743 325 T HN 1.247 nan 8.240 nan 0.000 0.688 326 N N 0.968 119.651 118.700 -0.028 0.000 2.354 326 N HA 0.250 4.990 4.740 0.000 0.000 0.287 326 N C -1.781 173.705 175.510 -0.040 0.000 1.016 326 N CA -2.281 50.753 53.050 -0.027 0.000 0.871 326 N CB 2.423 40.901 38.487 -0.015 0.000 1.299 326 N HN -0.037 nan 8.380 nan 0.000 0.482 327 P HA -0.090 nan 4.420 nan 0.000 0.219 327 P C 1.145 178.401 177.300 -0.073 0.000 1.150 327 P CA 1.395 64.453 63.100 -0.071 0.000 0.814 327 P CB 0.328 31.989 31.700 -0.064 0.000 0.787 328 K N 1.139 121.508 120.400 -0.052 0.000 2.057 328 K HA -0.084 4.236 4.320 0.000 0.000 0.206 328 K C 2.280 178.854 176.600 -0.043 0.000 1.050 328 K CA 1.327 57.583 56.287 -0.052 0.000 0.935 328 K CB -1.362 31.115 32.500 -0.038 0.000 0.715 328 K HN 0.180 nan 8.250 nan 0.000 0.439 329 R N -0.526 119.978 120.500 0.007 0.000 2.153 329 R HA 0.237 4.577 4.340 0.000 0.000 0.218 329 R C 2.376 178.729 176.300 0.089 0.000 1.072 329 R CA 1.046 57.210 56.100 0.106 0.000 0.990 329 R CB -0.328 30.069 30.300 0.162 0.000 0.889 329 R HN 0.422 nan 8.270 nan 0.000 0.452 330 I N 0.594 121.149 120.570 -0.024 0.000 2.252 330 I HA -0.232 3.938 4.170 0.000 0.000 0.245 330 I C 2.533 178.520 176.117 -0.216 0.000 1.102 330 I CA 1.153 62.381 61.300 -0.121 0.000 1.385 330 I CB -0.304 37.590 38.000 -0.176 0.000 1.064 330 I HN 0.159 nan 8.210 nan 0.000 0.414 331 A N 0.145 122.857 122.820 -0.179 0.000 1.933 331 A HA -0.191 4.129 4.320 0.000 0.000 0.218 331 A C 2.374 179.852 177.584 -0.177 0.000 1.175 331 A CA 2.324 54.246 52.037 -0.193 0.000 0.628 331 A CB -1.020 17.890 19.000 -0.151 0.000 0.814 331 A HN 0.352 nan 8.150 nan 0.000 0.444 332 T N 0.201 114.649 114.554 -0.177 0.000 2.746 332 T HA -0.035 4.316 4.350 0.000 0.000 0.267 332 T C 2.221 176.796 174.700 -0.208 0.000 1.039 332 T CA 1.611 63.530 62.100 -0.302 0.000 1.142 332 T CB -0.421 68.123 68.868 -0.539 0.000 0.866 332 T HN 0.595 nan 8.240 nan 0.000 0.444 333 A N 0.829 123.689 122.820 0.066 0.000 1.933 333 A HA -0.021 4.299 4.320 0.000 0.000 0.218 333 A C 2.251 179.987 177.584 0.253 0.000 1.175 333 A CA 1.212 53.451 52.037 0.336 0.000 0.628 333 A CB -0.720 18.535 19.000 0.425 0.000 0.814 333 A HN 0.525 nan 8.150 nan 0.000 0.444 334 I N -0.358 120.200 120.570 -0.019 0.000 2.163 334 I HA -0.202 3.969 4.170 0.000 0.000 0.240 334 I C 3.104 179.247 176.117 0.043 0.000 1.081 334 I CA 1.608 62.873 61.300 -0.059 0.000 1.353 334 I CB -0.665 37.090 38.000 -0.408 0.000 1.054 334 I HN 0.516 nan 8.210 nan 0.000 0.407 335 E N 1.583 121.762 120.200 -0.035 0.000 2.038 335 E HA -0.288 4.063 4.350 0.000 0.000 0.195 335 E C 2.088 178.699 176.600 0.018 0.000 1.000 335 E CA 1.846 58.230 56.400 -0.027 0.000 0.803 335 E CB -0.847 28.802 29.700 -0.086 0.000 0.750 335 E HN 0.511 nan 8.360 nan 0.000 0.448 336 K N -0.261 120.146 120.400 0.011 0.000 2.515 336 K HA -0.007 4.314 4.320 0.000 0.000 0.196 336 K C 0.101 176.797 176.600 0.159 0.000 1.038 336 K CA 0.651 56.979 56.287 0.070 0.000 0.967 336 K CB 0.013 32.547 32.500 0.056 0.000 0.780 336 K HN 0.325 nan 8.250 nan 0.000 0.483 337 K N -0.713 119.790 120.400 0.171 0.000 3.278 337 K HA -0.240 4.080 4.320 0.000 0.000 0.270 337 K C 0.586 177.231 176.600 0.076 0.000 0.955 337 K CA 0.190 56.575 56.287 0.163 0.000 0.723 337 K CB -1.402 31.234 32.500 0.227 0.000 1.382 337 K HN 0.330 nan 8.250 nan 0.000 0.461 338 A N -0.167 122.733 122.820 0.133 0.000 2.072 338 A HA 0.420 4.741 4.320 0.000 0.000 0.216 338 A C 0.921 178.515 177.584 0.017 0.000 1.156 338 A CA 1.375 53.536 52.037 0.206 0.000 0.701 338 A CB 0.217 19.389 19.000 0.286 0.000 0.816 338 A HN 0.689 nan 8.150 nan 0.000 0.458 339 A N -0.790 121.738 122.820 -0.487 0.000 2.524 339 A HA 0.575 4.895 4.320 0.000 0.000 0.303 339 A C -1.062 175.607 177.584 -1.525 0.000 1.195 339 A CA 0.259 51.796 52.037 -0.833 0.000 0.651 339 A CB 0.349 19.084 19.000 -0.442 0.000 1.323 339 A HN 0.273 nan 8.150 nan 0.000 0.479 340 D N -1.525 118.124 120.400 -1.251 0.000 2.602 340 D HA 0.537 5.177 4.640 0.000 0.000 0.265 340 D C -0.266 175.538 176.300 -0.828 0.000 1.454 340 D CA 0.758 54.007 54.000 -1.251 0.000 0.795 340 D CB 0.442 41.128 40.800 -0.189 0.000 1.140 340 D HN 1.253 nan 8.370 nan 0.000 0.486 341 A N 0.161 122.473 122.820 -0.847 0.000 2.547 341 A HA 0.598 4.918 4.320 0.000 0.000 0.297 341 A C -1.958 175.598 177.584 -0.046 0.000 1.056 341 A CA -0.890 51.028 52.037 -0.199 0.000 0.688 341 A CB 1.472 20.463 19.000 -0.015 0.000 1.282 341 A HN 0.165 nan 8.150 nan 0.000 0.400 342 L N 1.865 123.237 121.223 0.249 0.000 2.289 342 L HA 0.706 5.046 4.340 0.000 0.000 0.285 342 L C -0.765 176.148 176.870 0.072 0.000 1.049 342 L CA -0.639 54.336 54.840 0.225 0.000 0.804 342 L CB 1.213 43.394 42.059 0.203 0.000 1.195 342 L HN 0.683 nan 8.230 nan 0.000 0.428 343 L N 5.394 126.644 121.223 0.046 0.000 2.313 343 L HA 0.338 4.678 4.340 0.000 0.000 0.282 343 L C -0.748 176.135 176.870 0.021 0.000 1.092 343 L CA -0.021 54.831 54.840 0.019 0.000 0.831 343 L CB 0.911 42.979 42.059 0.015 0.000 1.159 343 L HN 0.645 nan 8.230 nan 0.000 0.442 344 L N 6.358 127.592 121.223 0.019 0.000 2.259 344 L HA 0.375 4.715 4.340 0.000 0.000 0.288 344 L C -0.619 176.275 176.870 0.040 0.000 1.051 344 L CA 0.026 54.878 54.840 0.019 0.000 0.824 344 L CB 0.150 42.216 42.059 0.011 0.000 1.206 344 L HN 0.534 nan 8.230 nan 0.000 0.429 345 K N 4.744 125.164 120.400 0.033 0.000 2.464 345 K HA 0.236 4.557 4.320 0.000 0.000 0.252 345 K C 1.173 177.790 176.600 0.029 0.000 1.000 345 K CA -0.270 56.042 56.287 0.041 0.000 0.951 345 K CB 1.621 34.139 32.500 0.031 0.000 1.183 345 K HN 0.567 nan 8.250 nan 0.000 0.445 346 V N 0.237 120.176 119.914 0.042 0.000 2.453 346 V HA -0.338 3.782 4.120 0.000 0.000 0.252 346 V C 1.792 177.880 176.094 -0.010 0.000 1.068 346 V CA 2.088 64.401 62.300 0.020 0.000 1.070 346 V CB -0.640 31.200 31.823 0.028 0.000 0.664 346 V HN 0.851 nan 8.190 nan 0.000 0.461 347 N N 0.329 119.024 118.700 -0.008 0.000 2.459 347 N HA -0.183 4.557 4.740 0.000 0.000 0.181 347 N C 1.763 177.262 175.510 -0.019 0.000 1.046 347 N CA 1.545 54.581 53.050 -0.023 0.000 0.904 347 N CB -0.295 38.178 38.487 -0.022 0.000 0.964 347 N HN 0.718 nan 8.380 nan 0.000 0.444 348 Q N 0.372 120.165 119.800 -0.011 0.000 2.083 348 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 348 Q C 2.037 178.028 176.000 -0.016 0.000 0.969 348 Q CA 1.004 56.800 55.803 -0.012 0.000 0.838 348 Q CB 0.180 28.912 28.738 -0.009 0.000 0.900 348 Q HN 0.407 nan 8.270 nan 0.000 0.436 349 I N -1.157 119.404 120.570 -0.016 0.000 2.852 349 I HA 0.021 4.191 4.170 0.000 0.000 0.264 349 I C 1.082 177.187 176.117 -0.020 0.000 1.179 349 I CA 1.116 62.405 61.300 -0.018 0.000 1.480 349 I CB 0.272 38.262 38.000 -0.018 0.000 1.111 349 I HN 0.396 nan 8.210 nan 0.000 0.441 350 G N 0.780 109.565 108.800 -0.025 0.000 2.217 350 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 350 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 350 G C 0.511 175.391 174.900 -0.034 0.000 0.990 350 G CA 0.430 45.511 45.100 -0.031 0.000 0.627 350 G HN 0.639 nan 8.290 nan 0.000 0.522 351 T N -2.552 111.988 114.554 -0.024 0.000 2.896 351 T HA 0.672 5.022 4.350 0.000 0.000 0.297 351 T C 0.983 175.676 174.700 -0.012 0.000 1.108 351 T CA 0.049 62.138 62.100 -0.018 0.000 1.004 351 T CB 2.063 70.936 68.868 0.008 0.000 1.159 351 T HN 0.930 nan 8.240 nan 0.000 0.499 352 L N 2.010 123.228 121.223 -0.008 0.000 2.027 352 L HA 0.087 4.428 4.340 0.000 0.000 0.206 352 L C 2.579 179.477 176.870 0.047 0.000 1.074 352 L CA 2.008 56.868 54.840 0.034 0.000 0.745 352 L CB -1.241 40.858 42.059 0.067 0.000 0.898 352 L HN 0.854 nan 8.230 nan 0.000 0.433 353 S N -0.284 115.440 115.700 0.040 0.000 2.370 353 S HA -0.236 4.235 4.470 0.000 0.000 0.226 353 S C 1.796 176.407 174.600 0.018 0.000 1.033 353 S CA 1.756 59.976 58.200 0.033 0.000 1.011 353 S CB -0.375 62.847 63.200 0.036 0.000 0.852 353 S HN 0.569 nan 8.310 nan 0.000 0.457 354 E N 0.846 121.053 120.200 0.010 0.000 2.106 354 E HA -0.059 4.292 4.350 0.000 0.000 0.192 354 E C 2.303 178.897 176.600 -0.010 0.000 0.984 354 E CA 1.111 57.508 56.400 -0.005 0.000 0.806 354 E CB -0.123 29.572 29.700 -0.009 0.000 0.750 354 E HN 0.331 nan 8.360 nan 0.000 0.458 355 S N 0.872 116.574 115.700 0.003 0.000 2.370 355 S HA -0.153 4.317 4.470 0.000 0.000 0.226 355 S C 2.025 176.624 174.600 -0.002 0.000 1.033 355 S CA 0.877 59.081 58.200 0.006 0.000 1.011 355 S CB -0.182 63.042 63.200 0.039 0.000 0.852 355 S HN 0.201 nan 8.310 nan 0.000 0.457 356 I N 1.127 121.707 120.570 0.017 0.000 2.226 356 I HA -0.208 3.962 4.170 0.000 0.000 0.245 356 I C 2.520 178.629 176.117 -0.014 0.000 1.100 356 I CA 1.170 62.480 61.300 0.016 0.000 1.374 356 I CB -0.228 37.792 38.000 0.033 0.000 1.057 356 I HN 0.163 nan 8.210 nan 0.000 0.413 357 K N 1.507 121.896 120.400 -0.019 0.000 2.026 357 K HA -0.136 4.184 4.320 0.000 0.000 0.208 357 K C 2.073 178.630 176.600 -0.072 0.000 1.048 357 K CA 1.787 58.054 56.287 -0.035 0.000 0.929 357 K CB -0.540 31.942 32.500 -0.029 0.000 0.713 357 K HN 0.278 nan 8.250 nan 0.000 0.439 358 A N 0.458 123.231 122.820 -0.078 0.000 1.892 358 A HA -0.155 4.166 4.320 0.000 0.000 0.218 358 A C 2.377 179.853 177.584 -0.181 0.000 1.188 358 A CA 2.421 54.389 52.037 -0.115 0.000 0.631 358 A CB -1.149 17.800 19.000 -0.086 0.000 0.822 358 A HN 0.437 nan 8.150 nan 0.000 0.447 359 A N -1.100 121.601 122.820 -0.198 0.000 1.929 359 A HA -0.139 4.182 4.320 0.000 0.000 0.216 359 A C 2.109 179.410 177.584 -0.471 0.000 1.176 359 A CA 1.503 53.300 52.037 -0.399 0.000 0.628 359 A CB -0.483 18.328 19.000 -0.315 0.000 0.816 359 A HN 0.661 nan 8.150 nan 0.000 0.444 360 Q N -0.254 119.448 119.800 -0.164 0.000 2.079 360 Q HA -0.176 4.165 4.340 0.000 0.000 0.200 360 Q C 1.430 177.398 176.000 -0.053 0.000 0.974 360 Q CA 1.447 57.242 55.803 -0.013 0.000 0.840 360 Q CB -0.223 28.534 28.738 0.031 0.000 0.898 360 Q HN 0.572 nan 8.270 nan 0.000 0.430 361 D N 0.130 120.458 120.400 -0.119 0.000 2.123 361 D HA -0.118 4.523 4.640 0.000 0.000 0.196 361 D C 2.023 178.194 176.300 -0.214 0.000 0.992 361 D CA 1.238 55.147 54.000 -0.151 0.000 0.833 361 D CB -0.223 40.472 40.800 -0.175 0.000 0.954 361 D HN 0.057 nan 8.370 nan 0.000 0.455 362 S N 0.328 115.857 115.700 -0.285 0.000 2.359 362 S HA -0.141 4.330 4.470 0.000 0.000 0.224 362 S C 1.804 176.377 174.600 -0.044 0.000 1.035 362 S CA 0.704 58.731 58.200 -0.288 0.000 1.018 362 S CB -0.382 62.660 63.200 -0.264 0.000 0.876 362 S HN 0.165 nan 8.310 nan 0.000 0.448 363 F N 1.920 121.875 119.950 0.009 0.000 2.171 363 F HA 0.013 4.540 4.527 0.000 0.000 0.300 363 F C 2.590 178.395 175.800 0.008 0.000 1.090 363 F CA 0.133 58.152 58.000 0.031 0.000 1.293 363 F CB -1.312 37.696 39.000 0.013 0.000 1.013 363 F HN 0.186 nan 8.300 nan 0.000 0.486 364 A N -0.137 122.770 122.820 0.145 0.000 1.933 364 A HA 0.020 4.341 4.320 0.000 0.000 0.218 364 A C 2.300 179.903 177.584 0.031 0.000 1.175 364 A CA 1.526 53.599 52.037 0.059 0.000 0.628 364 A CB -1.140 17.863 19.000 0.006 0.000 0.814 364 A HN 0.251 nan 8.150 nan 0.000 0.444 365 A N -1.722 121.089 122.820 -0.014 0.000 2.235 365 A HA 0.397 4.718 4.320 0.000 0.000 0.208 365 A C 1.805 179.503 177.584 0.190 0.000 1.172 365 A CA 1.198 53.227 52.037 -0.014 0.000 0.786 365 A CB -1.044 17.781 19.000 -0.291 0.000 0.804 365 A HN 1.883 nan 8.150 nan 0.000 0.479 366 G N -2.664 106.278 108.800 0.236 0.000 2.148 366 G HA2 -0.273 3.688 3.960 0.000 0.000 0.254 366 G HA3 -0.273 3.688 3.960 0.000 0.000 0.254 366 G C -0.067 175.149 174.900 0.526 0.000 0.981 366 G CA 0.307 45.598 45.100 0.319 0.000 0.670 366 G HN 0.381 nan 8.290 nan 0.000 0.528 367 W N 0.387 121.787 121.300 0.166 0.000 2.129 367 W HA 0.615 5.275 4.660 0.000 0.000 0.349 367 W C 1.104 177.644 176.519 0.036 0.000 1.279 367 W CA 0.213 57.621 57.345 0.105 0.000 1.306 367 W CB 0.297 29.774 29.460 0.030 0.000 1.140 367 W HN 0.420 nan 8.180 nan 0.000 0.613 368 G N -0.138 108.678 108.800 0.027 0.000 2.502 368 G HA2 0.554 4.514 3.960 0.000 0.000 0.305 368 G HA3 0.554 4.514 3.960 0.000 0.000 0.305 368 G C -1.688 173.275 174.900 0.104 0.000 1.190 368 G CA -0.635 44.434 45.100 -0.053 0.000 0.933 368 G HN 0.264 nan 8.290 nan 0.000 0.503 369 V N 1.008 120.989 119.914 0.111 0.000 2.569 369 V HA 0.377 4.498 4.120 0.000 0.000 0.301 369 V C -0.270 175.857 176.094 0.056 0.000 1.044 369 V CA -0.473 61.835 62.300 0.013 0.000 0.874 369 V CB 1.677 33.385 31.823 -0.192 0.000 1.002 369 V HN 0.797 nan 8.190 nan 0.000 0.424 370 M N 5.420 125.028 119.600 0.013 0.000 2.061 370 M HA 0.517 4.997 4.480 0.000 0.000 0.346 370 M C -0.831 175.471 176.300 0.004 0.000 1.112 370 M CA -0.476 54.813 55.300 -0.018 0.000 1.021 370 M CB 1.254 33.781 32.600 -0.122 0.000 1.530 370 M HN 0.493 nan 8.290 nan 0.000 0.437 371 V N 3.852 123.784 119.914 0.031 0.000 2.637 371 V HA 0.220 4.340 4.120 0.000 0.000 0.296 371 V C 0.201 176.324 176.094 0.048 0.000 1.046 371 V CA 0.105 62.434 62.300 0.048 0.000 1.066 371 V CB 1.220 33.080 31.823 0.062 0.000 0.968 371 V HN 0.891 nan 8.190 nan 0.000 0.483 372 S N 2.761 118.508 115.700 0.079 0.000 2.548 372 S HA 0.525 4.995 4.470 0.000 0.000 0.286 372 S C -0.384 174.340 174.600 0.207 0.000 1.098 372 S CA -0.851 57.427 58.200 0.129 0.000 0.930 372 S CB 0.981 64.266 63.200 0.141 0.000 1.070 372 S HN 0.992 nan 8.310 nan 0.000 0.480 373 H N 2.051 121.150 119.070 0.048 0.000 2.430 373 H HA 0.630 5.186 4.556 0.000 0.000 0.359 373 H C -0.076 175.271 175.328 0.033 0.000 1.672 373 H CA -0.961 55.113 56.048 0.043 0.000 1.445 373 H CB 0.405 30.189 29.762 0.037 0.000 1.642 373 H HN 0.282 nan 8.280 nan 0.000 0.593 374 R N -0.174 120.283 120.500 -0.073 0.000 2.787 374 R HA 0.118 4.458 4.340 0.000 0.000 0.271 374 R C 1.179 177.247 176.300 -0.387 0.000 0.993 374 R CA -0.261 55.725 56.100 -0.191 0.000 0.993 374 R CB 1.497 31.754 30.300 -0.073 0.000 1.155 374 R HN 0.930 nan 8.270 nan 0.000 0.486 375 S N -0.418 115.071 115.700 -0.351 0.000 2.399 375 S HA -0.051 4.419 4.470 0.000 0.000 0.231 375 S C 1.105 175.554 174.600 -0.252 0.000 1.022 375 S CA 0.748 58.681 58.200 -0.444 0.000 0.983 375 S CB -0.098 62.734 63.200 -0.614 0.000 0.803 375 S HN 0.689 nan 8.310 nan 0.000 0.480 376 G N 1.888 110.598 108.800 -0.150 0.000 2.696 376 G HA2 0.512 4.472 3.960 0.000 0.000 0.329 376 G HA3 0.512 4.472 3.960 0.000 0.000 0.329 376 G C -0.379 174.489 174.900 -0.055 0.000 0.973 376 G CA -0.389 44.665 45.100 -0.078 0.000 1.257 376 G HN 0.125 nan 8.290 nan 0.000 0.456 377 E N 0.419 120.596 120.200 -0.038 0.000 2.285 377 E HA 0.715 5.065 4.350 0.000 0.000 0.254 377 E C 0.536 177.150 176.600 0.023 0.000 1.011 377 E CA -0.359 56.043 56.400 0.002 0.000 0.873 377 E CB 2.056 31.774 29.700 0.031 0.000 1.229 377 E HN 0.533 nan 8.360 nan 0.000 0.422 378 T N -2.859 111.720 114.554 0.041 0.000 2.716 378 T HA 0.242 4.592 4.350 0.000 0.000 0.286 378 T C 0.679 175.412 174.700 0.056 0.000 1.052 378 T CA -0.638 61.489 62.100 0.045 0.000 1.024 378 T CB 0.875 69.767 68.868 0.039 0.000 1.349 378 T HN 0.389 nan 8.240 nan 0.000 0.525 379 E N 0.386 120.619 120.200 0.055 0.000 2.516 379 E HA -0.058 4.292 4.350 0.000 0.000 0.199 379 E C 0.192 176.833 176.600 0.067 0.000 1.069 379 E CA 0.068 56.502 56.400 0.057 0.000 0.876 379 E CB -0.338 29.393 29.700 0.051 0.000 0.843 379 E HN 0.731 nan 8.360 nan 0.000 0.530 380 D N 2.167 122.612 120.400 0.076 0.000 2.443 380 D HA -0.048 4.592 4.640 0.000 0.000 0.239 380 D C 0.311 176.682 176.300 0.118 0.000 1.136 380 D CA 0.873 54.934 54.000 0.100 0.000 0.879 380 D CB 1.063 41.922 40.800 0.098 0.000 1.195 380 D HN 0.124 nan 8.370 nan 0.000 0.443 381 T N 1.197 115.830 114.554 0.132 0.000 3.215 381 T HA 0.042 4.393 4.350 0.000 0.000 0.271 381 T C 1.510 176.286 174.700 0.127 0.000 1.012 381 T CA -0.609 61.557 62.100 0.110 0.000 0.899 381 T CB -0.465 68.444 68.868 0.068 0.000 1.089 381 T HN 0.371 nan 8.240 nan 0.000 0.552 382 F N 3.219 123.199 119.950 0.049 0.000 2.091 382 F HA -0.075 4.452 4.527 0.000 0.000 0.299 382 F C 1.855 177.685 175.800 0.050 0.000 1.103 382 F CA 1.826 59.858 58.000 0.053 0.000 1.228 382 F CB -0.251 38.779 39.000 0.049 0.000 0.984 382 F HN 0.373 nan 8.300 nan 0.000 0.477 383 I N -1.347 119.334 120.570 0.185 0.000 2.614 383 I HA -0.080 4.090 4.170 0.000 0.000 0.258 383 I C 2.259 178.362 176.117 -0.023 0.000 1.189 383 I CA 1.275 62.637 61.300 0.103 0.000 1.462 383 I CB -1.207 36.888 38.000 0.157 0.000 1.092 383 I HN 0.113 nan 8.210 nan 0.000 0.442 384 A N 1.914 124.708 122.820 -0.044 0.000 1.877 384 A HA -0.235 4.085 4.320 0.000 0.000 0.216 384 A C 1.813 179.315 177.584 -0.138 0.000 1.186 384 A CA 2.359 54.342 52.037 -0.090 0.000 0.620 384 A CB -0.966 17.985 19.000 -0.082 0.000 0.822 384 A HN 0.525 nan 8.150 nan 0.000 0.443 385 D N -0.813 119.482 120.400 -0.174 0.000 2.144 385 D HA -0.085 4.555 4.640 0.000 0.000 0.200 385 D C 1.783 177.968 176.300 -0.191 0.000 0.978 385 D CA 0.993 54.898 54.000 -0.158 0.000 0.833 385 D CB -0.112 40.576 40.800 -0.186 0.000 0.961 385 D HN 0.324 nan 8.370 nan 0.000 0.470 386 L N 0.337 121.366 121.223 -0.322 0.000 2.046 386 L HA -0.099 4.241 4.340 0.000 0.000 0.208 386 L C 2.131 178.981 176.870 -0.032 0.000 1.077 386 L CA 1.285 56.010 54.840 -0.193 0.000 0.747 386 L CB -0.572 41.414 42.059 -0.123 0.000 0.896 386 L HN 0.017 nan 8.230 nan 0.000 0.432 387 V N -1.275 118.625 119.914 -0.023 0.000 2.407 387 V HA -0.228 3.892 4.120 0.000 0.000 0.248 387 V C 2.379 178.493 176.094 0.033 0.000 1.055 387 V CA 1.912 64.227 62.300 0.025 0.000 1.049 387 V CB -0.007 31.829 31.823 0.022 0.000 0.662 387 V HN 0.336 nan 8.190 nan 0.000 0.455 388 V N 0.797 120.701 119.914 -0.017 0.000 2.307 388 V HA -0.107 4.013 4.120 0.000 0.000 0.245 388 V C 2.748 178.915 176.094 0.121 0.000 1.045 388 V CA 2.111 64.413 62.300 0.002 0.000 1.024 388 V CB -1.550 30.172 31.823 -0.168 0.000 0.651 388 V HN 0.616 nan 8.190 nan 0.000 0.449 389 G N -0.357 108.515 108.800 0.119 0.000 2.422 389 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 389 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 389 G C 1.528 176.506 174.900 0.131 0.000 1.146 389 G CA 0.696 45.890 45.100 0.158 0.000 0.769 389 G HN 0.479 nan 8.290 nan 0.000 0.547 390 L N -1.041 120.257 121.223 0.125 0.000 2.552 390 L HA 0.224 4.564 4.340 0.000 0.000 0.227 390 L C 1.599 178.599 176.870 0.216 0.000 1.146 390 L CA 0.034 54.988 54.840 0.190 0.000 0.858 390 L CB 0.029 42.208 42.059 0.199 0.000 0.969 390 L HN 0.221 nan 8.230 nan 0.000 0.451 391 R N 0.151 120.729 120.500 0.130 0.000 3.422 391 R HA -0.210 4.130 4.340 0.000 0.000 0.267 391 R C 1.397 177.735 176.300 0.063 0.000 1.074 391 R CA 0.650 56.783 56.100 0.056 0.000 0.718 391 R CB -1.502 28.773 30.300 -0.041 0.000 1.157 391 R HN 0.500 nan 8.270 nan 0.000 0.440 392 T N -4.448 110.216 114.554 0.183 0.000 3.014 392 T HA 0.161 4.511 4.350 0.000 0.000 0.263 392 T C 1.557 176.360 174.700 0.172 0.000 1.078 392 T CA 1.246 63.521 62.100 0.292 0.000 1.135 392 T CB 0.459 69.525 68.868 0.330 0.000 0.895 392 T HN 0.879 nan 8.240 nan 0.000 0.480 393 G N 1.367 110.241 108.800 0.124 0.000 2.179 393 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 393 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 393 G C -0.130 174.885 174.900 0.192 0.000 0.977 393 G CA 0.314 45.483 45.100 0.116 0.000 0.641 393 G HN 1.058 nan 8.290 nan 0.000 0.533 394 Q N -1.064 118.856 119.800 0.200 0.000 2.352 394 Q HA 0.793 5.133 4.340 0.000 0.000 0.270 394 Q C -1.057 175.025 176.000 0.136 0.000 1.006 394 Q CA -1.079 54.861 55.803 0.229 0.000 0.880 394 Q CB 2.378 31.265 28.738 0.249 0.000 1.392 394 Q HN 0.656 nan 8.270 nan 0.000 0.401 395 I N 1.530 122.199 120.570 0.165 0.000 2.802 395 I HA 0.560 4.730 4.170 0.000 0.000 0.298 395 I C -1.896 174.275 176.117 0.089 0.000 1.176 395 I CA -0.888 60.466 61.300 0.090 0.000 1.025 395 I CB 2.469 40.519 38.000 0.084 0.000 1.243 395 I HN 0.814 nan 8.210 nan 0.000 0.424 396 K N 3.559 123.950 120.400 -0.014 0.000 2.426 396 K HA 0.514 4.835 4.320 0.000 0.000 0.254 396 K C -0.839 175.523 176.600 -0.397 0.000 0.936 396 K CA -0.580 55.653 56.287 -0.090 0.000 0.801 396 K CB 2.020 34.497 32.500 -0.038 0.000 1.139 396 K HN 0.485 nan 8.250 nan 0.000 0.424 397 T N 1.434 115.673 114.554 -0.526 0.000 3.567 397 T HA 0.383 4.733 4.350 0.000 0.000 0.314 397 T C -0.044 174.383 174.700 -0.455 0.000 0.942 397 T CA 0.371 62.037 62.100 -0.724 0.000 0.997 397 T CB -0.226 68.532 68.868 -0.184 0.000 1.205 397 T HN 1.190 nan 8.240 nan 0.000 0.518 398 G N 1.033 109.607 108.800 -0.376 0.000 2.408 398 G HA2 0.413 4.374 3.960 0.000 0.000 0.682 398 G HA3 0.413 4.374 3.960 0.000 0.000 0.682 398 G C -0.129 174.748 174.900 -0.039 0.000 1.303 398 G CA -0.350 44.754 45.100 0.006 0.000 0.966 398 G HN 0.809 nan 8.290 nan 0.000 0.560 399 A N 0.392 123.186 122.820 -0.043 0.000 2.429 399 A HA 0.633 4.954 4.320 0.000 0.000 0.242 399 A C -1.095 176.307 177.584 -0.304 0.000 1.088 399 A CA 0.085 51.999 52.037 -0.205 0.000 0.784 399 A CB -0.007 18.842 19.000 -0.252 0.000 1.038 399 A HN 0.831 nan 8.150 nan 0.000 0.501 400 P HA 0.377 nan 4.420 nan 0.000 0.220 400 P C -0.688 176.347 177.300 -0.442 0.000 1.778 400 P CA 0.700 63.566 63.100 -0.390 0.000 0.912 400 P CB -0.353 31.133 31.700 -0.357 0.000 1.861 401 A N 1.078 123.689 122.820 -0.347 0.000 2.574 401 A HA 0.733 5.053 4.320 0.000 0.000 0.297 401 A C -0.735 176.810 177.584 -0.066 0.000 1.062 401 A CA -0.739 51.194 52.037 -0.174 0.000 0.686 401 A CB 1.288 20.198 19.000 -0.150 0.000 1.285 401 A HN 0.177 nan 8.150 nan 0.000 0.403 402 R N 0.841 121.337 120.500 -0.007 0.000 1.181 402 R HA -0.105 4.235 4.340 0.000 0.000 0.422 402 R C 0.401 176.710 176.300 0.014 0.000 1.335 402 R CA 0.539 56.647 56.100 0.013 0.000 1.047 402 R CB -1.399 28.911 30.300 0.017 0.000 3.189 402 R HN 0.826 nan 8.270 nan 0.000 0.504 403 S N 1.664 117.378 115.700 0.023 0.000 2.515 403 S HA -0.124 4.346 4.470 0.000 0.000 0.231 403 S C 1.665 176.286 174.600 0.036 0.000 0.987 403 S CA 1.065 59.281 58.200 0.027 0.000 0.936 403 S CB -0.018 63.199 63.200 0.030 0.000 0.766 403 S HN 0.722 nan 8.310 nan 0.000 0.528 404 E N 1.871 122.095 120.200 0.040 0.000 2.333 404 E HA -0.167 4.183 4.350 0.000 0.000 0.198 404 E C 1.407 178.048 176.600 0.068 0.000 1.007 404 E CA 0.773 57.204 56.400 0.053 0.000 0.845 404 E CB -0.083 29.646 29.700 0.049 0.000 0.766 404 E HN 0.380 nan 8.360 nan 0.000 0.507 405 R N 0.124 120.657 120.500 0.055 0.000 2.074 405 R HA 0.153 4.493 4.340 0.000 0.000 0.218 405 R C 2.463 178.778 176.300 0.026 0.000 1.137 405 R CA 0.120 56.249 56.100 0.048 0.000 0.998 405 R CB -0.792 29.523 30.300 0.026 0.000 0.895 405 R HN 0.166 nan 8.270 nan 0.000 0.442 406 L N 1.589 122.821 121.223 0.014 0.000 2.191 406 L HA -0.011 4.329 4.340 0.000 0.000 0.212 406 L C 2.413 179.304 176.870 0.036 0.000 1.103 406 L CA 1.652 56.503 54.840 0.019 0.000 0.769 406 L CB -1.563 40.503 42.059 0.013 0.000 0.908 406 L HN 0.151 nan 8.230 nan 0.000 0.438 407 A N -0.300 122.543 122.820 0.039 0.000 1.940 407 A HA -0.232 4.089 4.320 0.000 0.000 0.219 407 A C 2.354 179.963 177.584 0.041 0.000 1.176 407 A CA 1.681 53.743 52.037 0.043 0.000 0.631 407 A CB -0.276 18.752 19.000 0.048 0.000 0.814 407 A HN 0.260 nan 8.150 nan 0.000 0.446 408 K N -0.063 120.363 120.400 0.044 0.000 2.062 408 K HA 0.109 4.430 4.320 0.000 0.000 0.205 408 K C 1.744 178.361 176.600 0.027 0.000 1.051 408 K CA 1.036 57.342 56.287 0.031 0.000 0.941 408 K CB -0.499 32.023 32.500 0.036 0.000 0.719 408 K HN 0.489 nan 8.250 nan 0.000 0.440 409 L N 0.934 122.199 121.223 0.070 0.000 2.046 409 L HA -0.196 4.144 4.340 0.000 0.000 0.208 409 L C 1.758 178.720 176.870 0.154 0.000 1.077 409 L CA 1.028 55.965 54.840 0.163 0.000 0.747 409 L CB -0.558 41.592 42.059 0.152 0.000 0.896 409 L HN 0.210 nan 8.230 nan 0.000 0.432 410 N N -0.091 118.661 118.700 0.086 0.000 2.120 410 N HA -0.231 4.509 4.740 0.000 0.000 0.188 410 N C 1.883 177.409 175.510 0.026 0.000 1.024 410 N CA 1.136 54.224 53.050 0.065 0.000 0.852 410 N CB -0.314 38.200 38.487 0.046 0.000 1.003 410 N HN 0.267 nan 8.380 nan 0.000 0.424 411 Q N 0.905 120.706 119.800 0.002 0.000 2.135 411 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 411 Q C 1.945 177.877 176.000 -0.113 0.000 0.981 411 Q CA 1.199 56.982 55.803 -0.033 0.000 0.856 411 Q CB -0.364 28.360 28.738 -0.023 0.000 0.902 411 Q HN 0.411 nan 8.270 nan 0.000 0.425 412 L N -0.590 120.518 121.223 -0.193 0.000 2.093 412 L HA -0.145 4.195 4.340 0.000 0.000 0.208 412 L C 2.293 178.939 176.870 -0.374 0.000 1.085 412 L CA 0.713 55.274 54.840 -0.466 0.000 0.755 412 L CB -0.463 41.006 42.059 -0.982 0.000 0.904 412 L HN 0.255 nan 8.230 nan 0.000 0.435 413 L N -0.499 120.676 121.223 -0.080 0.000 2.012 413 L HA -0.245 4.095 4.340 0.000 0.000 0.210 413 L C 2.901 179.762 176.870 -0.015 0.000 1.073 413 L CA 1.461 56.339 54.840 0.063 0.000 0.748 413 L CB -0.537 41.596 42.059 0.125 0.000 0.891 413 L HN 0.223 nan 8.230 nan 0.000 0.431 414 R N -0.028 120.453 120.500 -0.032 0.000 2.083 414 R HA -0.163 4.177 4.340 0.000 0.000 0.237 414 R C 2.271 178.534 176.300 -0.062 0.000 1.137 414 R CA 1.494 57.578 56.100 -0.026 0.000 0.951 414 R CB -0.499 29.797 30.300 -0.006 0.000 0.851 414 R HN 0.342 nan 8.270 nan 0.000 0.434 415 I N 0.662 121.144 120.570 -0.147 0.000 2.179 415 I HA -0.288 3.882 4.170 0.000 0.000 0.242 415 I C 2.695 178.650 176.117 -0.270 0.000 1.088 415 I CA 1.458 62.581 61.300 -0.294 0.000 1.357 415 I CB -0.327 37.355 38.000 -0.530 0.000 1.051 415 I HN 0.281 nan 8.210 nan 0.000 0.409 416 E N 1.101 121.176 120.200 -0.209 0.000 2.085 416 E HA -0.295 4.055 4.350 0.000 0.000 0.194 416 E C 2.079 178.650 176.600 -0.048 0.000 0.994 416 E CA 1.586 57.921 56.400 -0.108 0.000 0.801 416 E CB -0.023 29.664 29.700 -0.022 0.000 0.743 416 E HN 0.433 nan 8.360 nan 0.000 0.453 417 E N 0.211 120.393 120.200 -0.030 0.000 2.051 417 E HA -0.256 4.094 4.350 0.000 0.000 0.192 417 E C 2.056 178.655 176.600 -0.003 0.000 0.991 417 E CA 1.409 57.806 56.400 -0.005 0.000 0.799 417 E CB -0.052 29.650 29.700 0.003 0.000 0.748 417 E HN 0.345 nan 8.360 nan 0.000 0.449 418 E N 0.339 120.534 120.200 -0.009 0.000 2.118 418 E HA -0.205 4.145 4.350 0.000 0.000 0.195 418 E C 1.939 178.551 176.600 0.019 0.000 0.992 418 E CA 0.919 57.328 56.400 0.015 0.000 0.804 418 E CB -0.018 29.708 29.700 0.043 0.000 0.741 418 E HN 0.261 nan 8.360 nan 0.000 0.458 419 L N -0.102 121.113 121.223 -0.013 0.000 2.418 419 L HA 0.114 4.455 4.340 0.000 0.000 0.218 419 L C 1.704 178.595 176.870 0.036 0.000 1.125 419 L CA 0.249 55.093 54.840 0.005 0.000 0.835 419 L CB -0.513 41.508 42.059 -0.064 0.000 0.953 419 L HN 0.440 nan 8.230 nan 0.000 0.454 420 G N 0.947 109.762 108.800 0.025 0.000 2.698 420 G HA2 -0.450 3.510 3.960 0.000 0.000 0.337 420 G HA3 -0.450 3.510 3.960 0.000 0.000 0.337 420 G C 0.626 175.554 174.900 0.046 0.000 1.286 420 G CA 0.777 45.897 45.100 0.034 0.000 1.000 420 G HN 0.318 nan 8.290 nan 0.000 0.547 421 D N 1.357 121.786 120.400 0.049 0.000 2.310 421 D HA 0.018 4.658 4.640 0.000 0.000 0.212 421 D C 2.329 178.671 176.300 0.070 0.000 0.965 421 D CA 1.413 55.445 54.000 0.054 0.000 0.879 421 D CB -0.866 39.961 40.800 0.045 0.000 0.921 421 D HN 0.730 nan 8.370 nan 0.000 0.510 422 N N 0.029 118.782 118.700 0.089 0.000 2.434 422 N HA 0.360 5.100 4.740 0.000 0.000 0.196 422 N C 0.461 176.078 175.510 0.179 0.000 1.183 422 N CA 0.698 53.831 53.050 0.137 0.000 0.849 422 N CB 0.068 38.662 38.487 0.178 0.000 0.992 422 N HN 0.235 nan 8.380 nan 0.000 0.460 423 A N -0.252 122.640 122.820 0.121 0.000 2.475 423 A HA 0.762 5.082 4.320 0.000 0.000 0.301 423 A C -0.394 177.256 177.584 0.110 0.000 1.059 423 A CA -0.378 51.733 52.037 0.123 0.000 0.710 423 A CB 1.429 20.471 19.000 0.069 0.000 1.288 423 A HN 1.099 nan 8.150 nan 0.000 0.408 424 V N -0.550 119.436 119.914 0.121 0.000 2.735 424 V HA 0.832 4.952 4.120 0.000 0.000 0.310 424 V C -0.578 175.638 176.094 0.202 0.000 1.061 424 V CA -0.878 61.506 62.300 0.140 0.000 0.913 424 V CB 1.389 33.270 31.823 0.097 0.000 1.005 424 V HN 1.017 nan 8.190 nan 0.000 0.428 425 F N 4.211 124.208 119.950 0.078 0.000 2.456 425 F HA 0.683 5.211 4.527 0.001 0.000 0.358 425 F C 1.314 177.177 175.800 0.104 0.000 1.095 425 F CA 0.107 58.170 58.000 0.105 0.000 1.216 425 F CB 1.646 40.709 39.000 0.106 0.000 1.125 425 F HN 0.861 nan 8.300 nan 0.000 0.549 426 A N 5.063 127.598 122.820 -0.475 0.000 1.969 426 A HA 0.214 4.534 4.320 0.000 0.000 0.218 426 A C 1.965 179.309 177.584 -0.400 0.000 1.169 426 A CA 1.293 53.127 52.037 -0.338 0.000 0.635 426 A CB -1.586 17.300 19.000 -0.190 0.000 0.810 426 A HN 1.591 nan 8.150 nan 0.000 0.445 427 G N 0.530 108.750 108.800 -0.967 0.000 2.652 427 G HA2 -0.443 3.517 3.960 0.000 0.000 0.318 427 G HA3 -0.443 3.517 3.960 0.000 0.000 0.318 427 G C 0.839 175.744 174.900 0.008 0.000 1.295 427 G CA 0.899 45.797 45.100 -0.337 0.000 0.999 427 G HN 0.981 nan 8.290 nan 0.000 0.548 428 E N 1.615 121.873 120.200 0.096 0.000 2.515 428 E HA -0.055 4.295 4.350 0.000 0.000 0.201 428 E C 1.519 178.177 176.600 0.097 0.000 1.071 428 E CA 1.489 57.992 56.400 0.171 0.000 0.880 428 E CB -0.443 29.324 29.700 0.110 0.000 0.828 428 E HN 0.631 nan 8.360 nan 0.000 0.540 429 N N 0.332 119.052 118.700 0.034 0.000 2.235 429 N HA 0.103 4.843 4.740 0.000 0.000 0.209 429 N C 0.926 176.370 175.510 -0.110 0.000 1.122 429 N CA 0.058 53.074 53.050 -0.057 0.000 0.845 429 N CB -0.232 38.245 38.487 -0.018 0.000 1.004 429 N HN 0.237 nan 8.380 nan 0.000 0.499 430 F N 0.091 120.038 119.950 -0.005 0.000 2.141 430 F HA -0.283 4.244 4.527 0.000 0.000 0.300 430 F C 2.271 178.112 175.800 0.069 0.000 1.079 430 F CA 1.440 59.459 58.000 0.033 0.000 1.264 430 F CB -0.808 38.259 39.000 0.112 0.000 1.011 430 F HN 0.169 nan 8.300 nan 0.000 0.487 431 H N -0.231 118.214 119.070 -1.041 0.000 2.319 431 H HA -0.128 4.428 4.556 0.000 0.000 0.299 431 H C 0.647 175.752 175.328 -0.371 0.000 1.092 431 H CA 2.393 58.030 56.048 -0.685 0.000 1.302 431 H CB -0.582 28.634 29.762 -0.911 0.000 1.373 431 H HN 0.593 nan 8.280 nan 0.000 0.497 432 H N -0.965 117.992 119.070 -0.187 0.000 2.507 432 H HA 0.237 4.793 4.556 0.000 0.000 0.281 432 H C 1.651 176.893 175.328 -0.143 0.000 1.160 432 H CA 0.015 55.965 56.048 -0.164 0.000 0.981 432 H CB 0.645 30.351 29.762 -0.094 0.000 1.665 432 H HN 0.493 nan 8.280 nan 0.000 0.554 433 G N 0.894 109.684 108.800 -0.016 0.000 2.475 433 G HA2 -0.324 3.637 3.960 0.000 0.000 0.220 433 G HA3 -0.324 3.637 3.960 0.000 0.000 0.220 433 G C 1.581 176.411 174.900 -0.116 0.000 1.125 433 G CA 1.202 46.283 45.100 -0.032 0.000 0.755 433 G HN 0.602 nan 8.290 nan 0.000 0.565 434 D N 0.523 120.762 120.400 -0.269 0.000 2.264 434 D HA -0.071 4.569 4.640 0.000 0.000 0.208 434 D C 1.751 177.858 176.300 -0.323 0.000 0.966 434 D CA 0.740 54.448 54.000 -0.486 0.000 0.864 434 D CB -0.235 39.769 40.800 -1.327 0.000 0.933 434 D HN 0.316 nan 8.370 nan 0.000 0.499 435 K N -0.346 119.925 120.400 -0.216 0.000 2.358 435 K HA 0.156 4.476 4.320 0.000 0.000 0.197 435 K C 0.242 176.782 176.600 -0.099 0.000 1.025 435 K CA -0.556 55.637 56.287 -0.157 0.000 1.104 435 K CB 0.633 33.034 32.500 -0.164 0.000 0.855 435 K HN 0.041 nan 8.250 nan 0.000 0.531 436 L N 1.801 122.975 121.223 -0.082 0.000 2.313 436 L HA 0.119 4.459 4.340 0.000 0.000 0.282 436 L C -0.050 176.794 176.870 -0.045 0.000 1.092 436 L CA 0.326 55.137 54.840 -0.048 0.000 0.831 436 L CB 0.014 42.054 42.059 -0.033 0.000 1.159 436 L HN 0.166 nan 8.230 nan 0.000 0.442 437 L N 5.436 126.639 121.223 -0.033 0.000 3.671 437 L HA -0.267 4.073 4.340 0.000 0.000 0.609 437 L C -0.092 176.748 176.870 -0.049 0.000 1.251 437 L CA 1.164 55.986 54.840 -0.031 0.000 0.934 437 L CB -2.841 39.207 42.059 -0.018 0.000 1.496 437 L HN 1.152 nan 8.230 nan 0.000 0.854 438 H N 0.000 119.038 119.070 -0.053 0.000 2.539 438 H HA 0.000 4.556 4.556 0.000 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496