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 3fnm_1_C DATA FIRST_RESID 32 DATA SEQUENCE IKNTKVGLAL SSHPLASEIG QKVLEEGGNA IDAAVAIGFA LAVVHPAAGN DATA SEQUENCE IGGGGFAVIH LANGENVALD FREKAPLKAT KNMFLDKQGN VVPKLSEDGY DATA SEQUENCE LAAGVPGTVA GMEAMLKKYG TKKLSQLIDP AIKLAENGYA ISQRQAETLK DATA SEQUENCE EARERFLKYS SSKKYFFKKG HLDYQEGDLF VQKDLAKTLN QIKTLGAKGF DATA SEQUENCE YQGQVAELIE KDMKKNGGII TKEDLASYNV KWRKPVVGSY RGYKIISMSP DATA SEQUENCE PSSGGTHLIQ ILNVMENADL SALGYGASKN IHIAAEAMRQ AYADRSVYMG DATA SEQUENCE DADFVSVPVD KLINKAYAKK IFDTIQPDTV TPSSQIKPGM GQLHEGSN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.118 176.117 0.001 0.000 1.063 32 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 32 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 33 K N 4.812 125.214 120.400 0.003 0.000 2.523 33 K HA 0.568 4.885 4.320 -0.005 0.000 0.257 33 K C -1.852 174.752 176.600 0.007 0.000 0.932 33 K CA -0.735 55.555 56.287 0.005 0.000 0.812 33 K CB 2.547 35.050 32.500 0.004 0.000 1.326 33 K HN 0.650 nan 8.250 nan 0.000 0.433 34 N N 1.130 119.835 118.700 0.008 0.000 2.367 34 N HA 0.185 4.923 4.740 -0.005 0.000 0.278 34 N C -1.030 174.486 175.510 0.010 0.000 1.117 34 N CA -0.275 52.781 53.050 0.010 0.000 0.867 34 N CB 2.170 40.664 38.487 0.012 0.000 1.649 34 N HN 0.676 nan 8.380 nan 0.000 0.479 35 T N -0.807 113.753 114.554 0.010 0.000 3.231 35 T HA 0.303 4.650 4.350 -0.005 0.000 0.292 35 T C 0.862 175.569 174.700 0.011 0.000 1.001 35 T CA -0.161 61.945 62.100 0.011 0.000 0.920 35 T CB 0.627 69.501 68.868 0.009 0.000 1.140 35 T HN 0.520 nan 8.240 nan 0.000 0.525 36 K N 1.225 121.633 120.400 0.012 0.000 2.431 36 K HA 0.322 4.639 4.320 -0.005 0.000 0.213 36 K C 1.498 178.107 176.600 0.014 0.000 1.258 36 K CA 0.826 57.120 56.287 0.012 0.000 0.845 36 K CB 0.686 33.193 32.500 0.011 0.000 1.498 36 K HN 0.148 nan 8.250 nan 0.000 0.451 37 V N -2.105 117.819 119.914 0.015 0.000 3.477 37 V HA 0.546 4.663 4.120 -0.005 0.000 0.297 37 V C 0.450 176.556 176.094 0.020 0.000 1.433 37 V CA 0.266 62.577 62.300 0.018 0.000 1.052 37 V CB -0.020 31.814 31.823 0.017 0.000 0.895 37 V HN 0.506 nan 8.190 nan 0.000 0.438 38 G N 0.619 109.430 108.800 0.019 0.000 2.500 38 G HA2 -0.028 3.929 3.960 -0.005 0.000 0.209 38 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.209 38 G C -1.184 173.728 174.900 0.020 0.000 1.283 38 G CA -0.293 44.820 45.100 0.021 0.000 0.960 38 G HN 0.543 nan 8.290 nan 0.000 0.528 39 L N -0.099 121.137 121.223 0.022 0.000 2.409 39 L HA 0.782 5.119 4.340 -0.005 0.000 0.262 39 L C 0.251 177.136 176.870 0.024 0.000 0.992 39 L CA -0.653 54.199 54.840 0.021 0.000 0.817 39 L CB 2.344 44.413 42.059 0.017 0.000 1.350 39 L HN 1.489 nan 8.230 nan 0.000 0.411 40 A N 4.272 127.106 122.820 0.024 0.000 2.340 40 A HA 0.806 5.123 4.320 -0.005 0.000 0.297 40 A C -1.121 176.479 177.584 0.025 0.000 1.195 40 A CA -0.338 51.715 52.037 0.028 0.000 0.769 40 A CB 0.735 19.753 19.000 0.029 0.000 1.163 40 A HN 0.593 nan 8.150 nan 0.000 0.472 41 L N 2.809 124.048 121.223 0.026 0.000 2.381 41 L HA 0.694 5.031 4.340 -0.005 0.000 0.274 41 L C 0.277 177.164 176.870 0.028 0.000 0.988 41 L CA -0.430 54.423 54.840 0.023 0.000 0.824 41 L CB 2.122 44.192 42.059 0.017 0.000 1.263 41 L HN 0.857 nan 8.230 nan 0.000 0.410 42 S N 0.458 116.175 115.700 0.029 0.000 2.732 42 S HA 0.406 4.873 4.470 -0.005 0.000 0.293 42 S C 0.346 174.961 174.600 0.024 0.000 1.159 42 S CA -0.580 57.644 58.200 0.040 0.000 0.847 42 S CB 1.889 65.122 63.200 0.056 0.000 1.169 42 S HN 0.392 nan 8.310 nan 0.000 0.501 43 S N 0.493 116.211 115.700 0.030 0.000 2.603 43 S HA 0.159 4.626 4.470 -0.005 0.000 0.220 43 S C 0.036 174.575 174.600 -0.102 0.000 0.967 43 S CA 0.100 58.277 58.200 -0.038 0.000 0.920 43 S CB -0.575 62.600 63.200 -0.040 0.000 0.773 43 S HN 0.691 nan 8.310 nan 0.000 0.529 44 H N 0.855 119.863 119.070 -0.103 0.000 2.658 44 H HA 0.278 4.831 4.556 -0.005 0.000 0.337 44 H C -2.537 172.754 175.328 -0.061 0.000 1.009 44 H CA -2.010 53.972 56.048 -0.110 0.000 1.231 44 H CB 2.191 31.878 29.762 -0.125 0.000 1.508 44 H HN -0.112 nan 8.280 nan 0.000 0.517 45 P HA -0.101 nan 4.420 nan 0.000 0.218 45 P C 1.706 179.088 177.300 0.136 0.000 1.148 45 P CA 0.792 63.911 63.100 0.032 0.000 0.822 45 P CB 0.526 32.204 31.700 -0.037 0.000 0.784 46 L N -1.061 120.350 121.223 0.313 0.000 2.093 46 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 46 L C 2.535 179.433 176.870 0.047 0.000 1.085 46 L CA 1.478 56.399 54.840 0.136 0.000 0.755 46 L CB -1.133 40.954 42.059 0.047 0.000 0.904 46 L HN -0.047 nan 8.230 nan 0.000 0.435 47 A N -0.567 122.282 122.820 0.048 0.000 1.898 47 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 47 A C 2.511 180.115 177.584 0.034 0.000 1.181 47 A CA 1.846 53.890 52.037 0.011 0.000 0.620 47 A CB -0.532 18.473 19.000 0.009 0.000 0.819 47 A HN 0.347 nan 8.150 nan 0.000 0.442 48 S N -0.493 115.238 115.700 0.052 0.000 2.359 48 S HA -0.217 4.250 4.470 -0.005 0.000 0.224 48 S C 1.961 176.580 174.600 0.031 0.000 1.035 48 S CA 1.567 59.790 58.200 0.037 0.000 1.018 48 S CB -0.328 62.891 63.200 0.031 0.000 0.876 48 S HN 0.781 nan 8.310 nan 0.000 0.448 49 E N 0.853 121.073 120.200 0.034 0.000 2.085 49 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 49 E C 1.945 178.558 176.600 0.022 0.000 0.994 49 E CA 1.117 57.534 56.400 0.027 0.000 0.801 49 E CB -0.221 29.498 29.700 0.032 0.000 0.743 49 E HN 0.501 nan 8.360 nan 0.000 0.453 50 I N 0.645 121.227 120.570 0.020 0.000 2.202 50 I HA -0.171 3.996 4.170 -0.005 0.000 0.242 50 I C 2.512 178.642 176.117 0.022 0.000 1.091 50 I CA 1.230 62.540 61.300 0.016 0.000 1.368 50 I CB -0.477 37.528 38.000 0.008 0.000 1.058 50 I HN 0.287 nan 8.210 nan 0.000 0.410 51 G N -0.327 108.488 108.800 0.025 0.000 2.440 51 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.218 51 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.218 51 G C 1.554 176.470 174.900 0.027 0.000 1.154 51 G CA 0.792 45.909 45.100 0.029 0.000 0.767 51 G HN 0.278 nan 8.290 nan 0.000 0.552 52 Q N 0.130 119.944 119.800 0.024 0.000 2.124 52 Q HA -0.027 4.310 4.340 -0.005 0.000 0.202 52 Q C 2.448 178.460 176.000 0.020 0.000 0.977 52 Q CA 1.318 57.134 55.803 0.022 0.000 0.850 52 Q CB -0.087 28.663 28.738 0.020 0.000 0.901 52 Q HN 0.231 nan 8.270 nan 0.000 0.429 53 K N -0.803 119.608 120.400 0.019 0.000 2.097 53 K HA -0.024 4.293 4.320 -0.005 0.000 0.205 53 K C 1.942 178.552 176.600 0.018 0.000 1.050 53 K CA 0.975 57.272 56.287 0.017 0.000 0.938 53 K CB -0.762 31.747 32.500 0.015 0.000 0.718 53 K HN 0.091 nan 8.250 nan 0.000 0.442 54 V N 1.319 121.246 119.914 0.021 0.000 2.332 54 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 54 V C 2.218 178.326 176.094 0.024 0.000 1.055 54 V CA 1.568 63.882 62.300 0.023 0.000 1.038 54 V CB -0.473 31.368 31.823 0.030 0.000 0.651 54 V HN 0.196 nan 8.190 nan 0.000 0.450 55 L N -0.419 120.818 121.223 0.024 0.000 2.017 55 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 55 L C 2.587 179.469 176.870 0.020 0.000 1.073 55 L CA 1.778 56.632 54.840 0.024 0.000 0.745 55 L CB -0.737 41.336 42.059 0.024 0.000 0.894 55 L HN 0.374 nan 8.230 nan 0.000 0.432 56 E N 0.291 120.502 120.200 0.018 0.000 2.085 56 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 56 E C 1.869 178.477 176.600 0.014 0.000 0.994 56 E CA 1.421 57.830 56.400 0.015 0.000 0.801 56 E CB -0.087 29.621 29.700 0.014 0.000 0.743 56 E HN 0.535 nan 8.360 nan 0.000 0.453 57 E N -0.931 119.278 120.200 0.015 0.000 2.511 57 E HA 0.003 4.350 4.350 -0.005 0.000 0.196 57 E C 0.884 177.492 176.600 0.014 0.000 1.066 57 E CA 0.344 56.752 56.400 0.013 0.000 0.871 57 E CB 0.431 30.138 29.700 0.012 0.000 0.863 57 E HN 0.404 nan 8.360 nan 0.000 0.520 58 G N 0.590 109.400 108.800 0.016 0.000 2.168 58 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.197 58 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.197 58 G C 0.436 175.348 174.900 0.021 0.000 0.997 58 G CA -0.452 44.658 45.100 0.017 0.000 0.658 58 G HN 0.455 nan 8.290 nan 0.000 0.513 59 G N 0.211 109.026 108.800 0.024 0.000 2.572 59 G HA2 0.545 4.502 3.960 -0.005 0.000 0.261 59 G HA3 0.545 4.502 3.960 -0.005 0.000 0.261 59 G C 0.378 175.298 174.900 0.033 0.000 1.197 59 G CA 0.413 45.530 45.100 0.029 0.000 0.870 59 G HN 0.907 nan 8.290 nan 0.000 0.548 60 N N -0.854 117.870 118.700 0.040 0.000 2.476 60 N HA 0.443 5.180 4.740 -0.005 0.000 0.287 60 N C 1.329 176.868 175.510 0.048 0.000 1.262 60 N CA 0.025 53.100 53.050 0.042 0.000 0.980 60 N CB 0.752 39.266 38.487 0.045 0.000 1.163 60 N HN 0.433 nan 8.380 nan 0.000 0.592 61 A N -0.347 122.502 122.820 0.048 0.000 1.972 61 A HA -0.040 4.277 4.320 -0.005 0.000 0.219 61 A C 2.024 179.646 177.584 0.063 0.000 1.169 61 A CA 1.128 53.196 52.037 0.051 0.000 0.635 61 A CB -0.952 18.078 19.000 0.050 0.000 0.810 61 A HN 0.601 nan 8.150 nan 0.000 0.446 62 I N 0.451 121.068 120.570 0.078 0.000 2.286 62 I HA -0.182 3.985 4.170 -0.005 0.000 0.245 62 I C 1.848 178.016 176.117 0.085 0.000 1.104 62 I CA 1.404 62.765 61.300 0.102 0.000 1.397 62 I CB -0.425 37.669 38.000 0.157 0.000 1.072 62 I HN 0.222 nan 8.210 nan 0.000 0.417 63 D N 1.011 121.456 120.400 0.076 0.000 2.106 63 D HA -0.226 4.411 4.640 -0.005 0.000 0.191 63 D C 2.312 178.647 176.300 0.059 0.000 0.997 63 D CA 1.894 55.933 54.000 0.065 0.000 0.834 63 D CB -0.413 40.419 40.800 0.053 0.000 0.956 63 D HN 0.374 nan 8.370 nan 0.000 0.448 64 A N 1.134 123.985 122.820 0.051 0.000 1.933 64 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 64 A C 2.341 179.951 177.584 0.044 0.000 1.175 64 A CA 2.369 54.433 52.037 0.045 0.000 0.628 64 A CB -0.676 18.348 19.000 0.040 0.000 0.814 64 A HN 0.259 nan 8.150 nan 0.000 0.444 65 A N -0.672 122.175 122.820 0.045 0.000 1.930 65 A HA 0.035 4.352 4.320 -0.005 0.000 0.217 65 A C 2.217 179.804 177.584 0.005 0.000 1.175 65 A CA 1.712 53.768 52.037 0.033 0.000 0.627 65 A CB -0.797 18.232 19.000 0.047 0.000 0.815 65 A HN 0.370 nan 8.150 nan 0.000 0.443 66 V N -0.188 119.739 119.914 0.022 0.000 2.307 66 V HA -0.217 3.900 4.120 -0.005 0.000 0.245 66 V C 3.061 179.220 176.094 0.108 0.000 1.045 66 V CA 1.821 64.135 62.300 0.024 0.000 1.024 66 V CB -1.216 30.659 31.823 0.087 0.000 0.651 66 V HN 0.606 nan 8.190 nan 0.000 0.449 67 A N 0.002 122.890 122.820 0.113 0.000 1.908 67 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 67 A C 2.187 179.823 177.584 0.087 0.000 1.181 67 A CA 2.085 54.196 52.037 0.123 0.000 0.627 67 A CB -0.587 18.455 19.000 0.070 0.000 0.818 67 A HN 0.509 nan 8.150 nan 0.000 0.445 68 I N -0.426 120.167 120.570 0.039 0.000 2.226 68 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 68 I C 2.695 178.799 176.117 -0.023 0.000 1.100 68 I CA 1.064 62.373 61.300 0.015 0.000 1.374 68 I CB -0.615 37.396 38.000 0.018 0.000 1.057 68 I HN 0.411 nan 8.210 nan 0.000 0.413 69 G N 0.642 109.386 108.800 -0.093 0.000 2.440 69 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 69 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 69 G C 1.455 176.171 174.900 -0.305 0.000 1.154 69 G CA 0.646 45.603 45.100 -0.237 0.000 0.767 69 G HN 0.225 nan 8.290 nan 0.000 0.552 70 F N 1.497 121.405 119.950 -0.070 0.000 2.234 70 F HA 0.224 4.748 4.527 -0.005 0.000 0.296 70 F C 2.969 178.721 175.800 -0.081 0.000 1.089 70 F CA 0.552 58.504 58.000 -0.079 0.000 1.343 70 F CB -0.504 38.450 39.000 -0.076 0.000 1.040 70 F HN 0.231 nan 8.300 nan 0.000 0.498 71 A N 0.275 123.152 122.820 0.094 0.000 1.877 71 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 71 A C 2.231 179.771 177.584 -0.073 0.000 1.186 71 A CA 1.459 53.489 52.037 -0.011 0.000 0.620 71 A CB -1.156 17.826 19.000 -0.030 0.000 0.822 71 A HN 0.376 nan 8.150 nan 0.000 0.443 72 L N -0.722 120.476 121.223 -0.042 0.000 2.131 72 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 72 L C 2.956 179.813 176.870 -0.021 0.000 1.092 72 L CA 0.805 55.634 54.840 -0.018 0.000 0.759 72 L CB -0.461 41.618 42.059 0.033 0.000 0.903 72 L HN 0.445 nan 8.230 nan 0.000 0.435 73 A N -0.643 122.159 122.820 -0.030 0.000 2.131 73 A HA -0.102 4.215 4.320 -0.005 0.000 0.220 73 A C 2.189 179.778 177.584 0.009 0.000 1.158 73 A CA 1.614 53.643 52.037 -0.013 0.000 0.665 73 A CB -0.402 18.599 19.000 0.002 0.000 0.795 73 A HN 0.257 nan 8.150 nan 0.000 0.460 74 V N -0.793 119.100 119.914 -0.036 0.000 2.581 74 V HA -0.077 4.040 4.120 -0.005 0.000 0.240 74 V C 2.322 178.339 176.094 -0.128 0.000 1.054 74 V CA 1.476 63.739 62.300 -0.062 0.000 1.076 74 V CB 0.004 31.756 31.823 -0.118 0.000 0.748 74 V HN 0.520 nan 8.190 nan 0.000 0.474 75 V N -2.369 117.307 119.914 -0.397 0.000 3.608 75 V HA 0.237 4.354 4.120 -0.005 0.000 0.269 75 V C 1.034 177.005 176.094 -0.206 0.000 1.245 75 V CA 0.933 62.709 62.300 -0.874 0.000 1.138 75 V CB -0.472 30.512 31.823 -1.397 0.000 0.841 75 V HN 0.637 nan 8.190 nan 0.000 0.451 76 H N 1.254 120.276 119.070 -0.080 0.000 2.616 76 H HA 0.452 5.005 4.556 -0.005 0.000 0.229 76 H C -2.274 173.104 175.328 0.083 0.000 1.418 76 H CA -2.221 53.867 56.048 0.066 0.000 1.248 76 H CB 1.086 30.883 29.762 0.059 0.000 1.822 76 H HN 0.228 nan 8.280 nan 0.000 0.522 77 P HA -0.067 nan 4.420 nan 0.000 0.225 77 P C 1.285 178.556 177.300 -0.049 0.000 1.148 77 P CA 1.095 64.258 63.100 0.106 0.000 0.779 77 P CB 0.151 32.048 31.700 0.327 0.000 0.780 78 A N -0.335 122.452 122.820 -0.056 0.000 2.070 78 A HA 0.124 4.441 4.320 -0.005 0.000 0.220 78 A C 2.059 179.501 177.584 -0.236 0.000 1.159 78 A CA 2.074 54.041 52.037 -0.117 0.000 0.656 78 A CB -0.705 18.290 19.000 -0.008 0.000 0.800 78 A HN 0.317 nan 8.150 nan 0.000 0.453 79 A N -1.949 120.608 122.820 -0.439 0.000 1.690 79 A HA 0.521 4.838 4.320 -0.005 0.000 0.213 79 A C 1.429 178.830 177.584 -0.305 0.000 1.785 79 A CA 0.728 52.525 52.037 -0.399 0.000 1.230 79 A CB -0.870 17.831 19.000 -0.498 0.000 1.175 79 A HN 1.059 nan 8.150 nan 0.000 0.468 80 G N 0.985 109.566 108.800 -0.364 0.000 2.484 80 G HA2 0.397 4.354 3.960 -0.005 0.000 0.235 80 G HA3 0.397 4.354 3.960 -0.005 0.000 0.235 80 G C -0.329 174.504 174.900 -0.110 0.000 1.282 80 G CA 0.726 45.740 45.100 -0.144 0.000 0.857 80 G HN 1.252 nan 8.290 nan 0.000 0.571 81 N N -1.105 117.536 118.700 -0.097 0.000 3.043 81 N HA 0.265 5.002 4.740 -0.005 0.000 0.243 81 N C 0.062 175.499 175.510 -0.120 0.000 1.347 81 N CA -0.642 52.355 53.050 -0.088 0.000 0.896 81 N CB 0.971 39.398 38.487 -0.099 0.000 1.501 81 N HN 0.523 nan 8.380 nan 0.000 0.504 82 I N -3.950 116.565 120.570 -0.092 0.000 4.057 82 I HA 0.523 4.690 4.170 -0.005 0.000 0.334 82 I C 0.983 176.986 176.117 -0.191 0.000 1.308 82 I CA -0.220 60.973 61.300 -0.178 0.000 1.125 82 I CB 0.546 38.490 38.000 -0.094 0.000 1.034 82 I HN 0.645 nan 8.210 nan 0.000 0.401 83 G N 1.138 109.896 108.800 -0.070 0.000 3.088 83 G HA2 0.523 4.480 3.960 -0.005 0.000 0.217 83 G HA3 0.523 4.480 3.960 -0.005 0.000 0.217 83 G C 0.526 175.389 174.900 -0.061 0.000 1.159 83 G CA 0.440 45.534 45.100 -0.010 0.000 0.760 83 G HN 0.522 nan 8.290 nan 0.000 0.550 84 G N -0.953 107.781 108.800 -0.110 0.000 3.286 84 G HA2 0.696 4.653 3.960 -0.005 0.000 0.166 84 G HA3 0.696 4.653 3.960 -0.005 0.000 0.166 84 G C -0.072 174.747 174.900 -0.135 0.000 1.155 84 G CA -0.054 44.978 45.100 -0.114 0.000 0.871 84 G HN 0.787 nan 8.290 nan 0.000 0.637 85 G N -3.052 105.656 108.800 -0.154 0.000 2.489 85 G HA2 0.708 4.665 3.960 -0.005 0.000 0.305 85 G HA3 0.708 4.665 3.960 -0.005 0.000 0.305 85 G C -0.464 174.156 174.900 -0.465 0.000 1.311 85 G CA 0.447 45.434 45.100 -0.189 0.000 0.813 85 G HN 1.896 nan 8.290 nan 0.000 0.480 86 G N -1.954 106.150 108.800 -1.159 0.000 2.392 86 G HA2 0.601 4.558 3.960 -0.005 0.000 0.260 86 G HA3 0.601 4.558 3.960 -0.005 0.000 0.260 86 G C -2.095 171.343 174.900 -2.437 0.000 1.226 86 G CA -0.506 43.680 45.100 -1.524 0.000 0.913 86 G HN 0.948 nan 8.290 nan 0.000 0.483 87 F N 0.193 119.529 119.950 -1.023 0.000 2.601 87 F HA 0.826 5.350 4.527 -0.005 0.000 0.309 87 F C 0.337 176.078 175.800 -0.098 0.000 1.089 87 F CA -0.516 57.162 58.000 -0.538 0.000 0.940 87 F CB 2.604 41.446 39.000 -0.264 0.000 1.273 87 F HN 0.819 nan 8.300 nan 0.000 0.450 88 A N 1.703 124.706 122.820 0.305 0.000 2.343 88 A HA 0.816 5.133 4.320 -0.005 0.000 0.308 88 A C -1.625 176.081 177.584 0.203 0.000 1.092 88 A CA -0.731 51.471 52.037 0.274 0.000 0.751 88 A CB 1.256 20.442 19.000 0.309 0.000 1.203 88 A HN 0.539 nan 8.150 nan 0.000 0.452 89 V N 3.780 123.786 119.914 0.152 0.000 2.435 89 V HA 0.500 4.617 4.120 -0.005 0.000 0.290 89 V C -0.373 175.794 176.094 0.123 0.000 1.030 89 V CA -0.168 62.206 62.300 0.123 0.000 0.881 89 V CB 1.277 33.143 31.823 0.072 0.000 0.983 89 V HN 0.744 nan 8.190 nan 0.000 0.445 90 I N 3.996 124.639 120.570 0.122 0.000 2.498 90 I HA 0.407 4.574 4.170 -0.005 0.000 0.290 90 I C -0.845 175.304 176.117 0.053 0.000 1.032 90 I CA -0.660 60.687 61.300 0.077 0.000 1.073 90 I CB 1.991 40.018 38.000 0.044 0.000 1.251 90 I HN 0.698 nan 8.210 nan 0.000 0.426 91 H N 6.430 125.481 119.070 -0.032 0.000 2.476 91 H HA 0.645 5.198 4.556 -0.005 0.000 0.328 91 H C -1.371 173.910 175.328 -0.079 0.000 1.073 91 H CA -0.277 55.744 56.048 -0.045 0.000 1.229 91 H CB 1.067 30.820 29.762 -0.015 0.000 1.432 91 H HN 0.436 nan 8.280 nan 0.000 0.477 92 L N 4.268 125.133 121.223 -0.596 0.000 2.375 92 L HA 0.430 4.767 4.340 -0.005 0.000 0.268 92 L C 1.511 178.095 176.870 -0.476 0.000 1.058 92 L CA -0.332 54.245 54.840 -0.438 0.000 0.803 92 L CB 1.302 43.134 42.059 -0.379 0.000 1.212 92 L HN 0.854 nan 8.230 nan 0.000 0.451 93 A N 1.565 124.255 122.820 -0.216 0.000 1.917 93 A HA -0.222 4.095 4.320 -0.005 0.000 0.219 93 A C 1.725 179.243 177.584 -0.110 0.000 1.182 93 A CA 2.165 54.138 52.037 -0.108 0.000 0.633 93 A CB -0.822 18.151 19.000 -0.045 0.000 0.819 93 A HN 0.954 nan 8.150 nan 0.000 0.448 94 N N -0.844 117.779 118.700 -0.128 0.000 2.571 94 N HA 0.184 4.921 4.740 -0.005 0.000 0.189 94 N C 1.031 176.480 175.510 -0.102 0.000 1.154 94 N CA 1.521 54.518 53.050 -0.088 0.000 0.907 94 N CB -0.473 37.973 38.487 -0.069 0.000 0.977 94 N HN 0.966 nan 8.380 nan 0.000 0.449 95 G N -0.696 107.982 108.800 -0.203 0.000 2.176 95 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.232 95 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.232 95 G C -0.423 174.390 174.900 -0.144 0.000 0.986 95 G CA 0.030 45.044 45.100 -0.144 0.000 0.643 95 G HN 0.503 nan 8.290 nan 0.000 0.522 96 E N 0.961 121.047 120.200 -0.191 0.000 2.383 96 E HA 0.384 4.731 4.350 -0.005 0.000 0.264 96 E C -0.202 176.314 176.600 -0.140 0.000 1.050 96 E CA -0.226 56.099 56.400 -0.125 0.000 0.896 96 E CB 0.450 30.079 29.700 -0.118 0.000 0.982 96 E HN 0.312 nan 8.360 nan 0.000 0.424 97 N N 1.459 120.141 118.700 -0.030 0.000 2.342 97 N HA 0.374 5.111 4.740 -0.005 0.000 0.293 97 N C -1.008 174.522 175.510 0.033 0.000 1.026 97 N CA -0.409 52.654 53.050 0.022 0.000 0.857 97 N CB 2.083 40.625 38.487 0.092 0.000 1.256 97 N HN 0.270 nan 8.380 nan 0.000 0.484 98 V N -1.678 118.271 119.914 0.058 0.000 3.007 98 V HA 1.000 5.117 4.120 -0.005 0.000 0.311 98 V C -0.866 175.371 176.094 0.237 0.000 1.120 98 V CA -1.035 61.361 62.300 0.160 0.000 0.980 98 V CB 1.596 33.526 31.823 0.178 0.000 1.033 98 V HN 0.707 nan 8.190 nan 0.000 0.429 99 A N 3.149 126.149 122.820 0.300 0.000 2.371 99 A HA 0.902 5.219 4.320 -0.005 0.000 0.311 99 A C -1.268 176.469 177.584 0.255 0.000 1.068 99 A CA -0.656 51.524 52.037 0.238 0.000 0.744 99 A CB 1.645 20.715 19.000 0.118 0.000 1.239 99 A HN 1.608 nan 8.150 nan 0.000 0.435 100 L N 1.973 123.260 121.223 0.107 0.000 2.305 100 L HA 0.574 4.911 4.340 -0.005 0.000 0.284 100 L C -0.806 176.102 176.870 0.064 0.000 1.013 100 L CA -0.207 54.509 54.840 -0.207 0.000 0.819 100 L CB 1.530 43.269 42.059 -0.533 0.000 1.227 100 L HN 0.680 nan 8.230 nan 0.000 0.417 101 D N 4.551 124.972 120.400 0.035 0.000 2.359 101 D HA 0.215 4.852 4.640 -0.005 0.000 0.230 101 D C -0.501 175.830 176.300 0.052 0.000 1.118 101 D CA -0.297 53.789 54.000 0.143 0.000 0.844 101 D CB 0.438 41.348 40.800 0.182 0.000 1.059 101 D HN 0.376 nan 8.370 nan 0.000 0.493 102 F N 2.076 121.929 119.950 -0.162 0.000 2.841 102 F HA 0.474 4.998 4.527 -0.005 0.000 0.358 102 F C 0.179 175.871 175.800 -0.180 0.000 1.261 102 F CA -1.329 56.612 58.000 -0.098 0.000 1.233 102 F CB -0.239 38.675 39.000 -0.143 0.000 1.008 102 F HN 0.036 nan 8.300 nan 0.000 0.507 103 R N 2.036 122.328 120.500 -0.347 0.000 2.643 103 R HA 0.222 4.559 4.340 -0.005 0.000 0.270 103 R C -0.101 176.200 176.300 0.002 0.000 1.061 103 R CA -0.041 55.837 56.100 -0.370 0.000 1.107 103 R CB 0.327 30.462 30.300 -0.274 0.000 0.999 103 R HN 0.432 nan 8.270 nan 0.000 0.460 104 E N 2.157 122.332 120.200 -0.042 0.000 2.436 104 E HA 0.047 4.394 4.350 -0.005 0.000 0.262 104 E C -0.466 176.226 176.600 0.153 0.000 1.063 104 E CA 0.640 57.090 56.400 0.083 0.000 0.944 104 E CB 0.436 30.141 29.700 0.008 0.000 0.950 104 E HN 0.365 nan 8.360 nan 0.000 0.444 105 K N 0.965 121.503 120.400 0.231 0.000 2.164 105 K HA 0.550 4.867 4.320 -0.005 0.000 0.258 105 K C -0.636 176.020 176.600 0.093 0.000 0.951 105 K CA -0.911 55.464 56.287 0.146 0.000 0.844 105 K CB 1.803 34.405 32.500 0.170 0.000 1.099 105 K HN 0.580 nan 8.250 nan 0.000 0.435 106 A N 4.146 126.981 122.820 0.026 0.000 2.540 106 A HA 0.149 4.466 4.320 -0.005 0.000 0.239 106 A C -2.129 175.478 177.584 0.038 0.000 1.061 106 A CA -0.714 51.335 52.037 0.020 0.000 0.758 106 A CB -0.602 18.374 19.000 -0.040 0.000 0.991 106 A HN 0.421 nan 8.150 nan 0.000 0.502 107 P HA 0.049 nan 4.420 nan 0.000 0.270 107 P C 0.915 178.238 177.300 0.038 0.000 1.227 107 P CA -0.257 62.878 63.100 0.059 0.000 0.788 107 P CB 0.339 32.071 31.700 0.052 0.000 0.926 108 L N 0.524 121.776 121.223 0.050 0.000 2.187 108 L HA -0.181 4.156 4.340 -0.005 0.000 0.213 108 L C 1.672 178.557 176.870 0.024 0.000 1.100 108 L CA 1.780 56.645 54.840 0.042 0.000 0.765 108 L CB -0.535 41.553 42.059 0.048 0.000 0.904 108 L HN 0.403 nan 8.230 nan 0.000 0.437 109 K N -0.282 120.127 120.400 0.016 0.000 2.372 109 K HA 0.263 4.580 4.320 -0.005 0.000 0.200 109 K C 0.607 177.193 176.600 -0.024 0.000 1.022 109 K CA -0.259 56.027 56.287 -0.001 0.000 1.125 109 K CB 0.470 32.970 32.500 -0.000 0.000 0.855 109 K HN 0.154 nan 8.250 nan 0.000 0.524 110 A N 1.843 124.648 122.820 -0.026 0.000 2.520 110 A HA 0.159 4.476 4.320 -0.005 0.000 0.235 110 A C 0.497 178.046 177.584 -0.059 0.000 1.065 110 A CA 0.306 52.310 52.037 -0.054 0.000 0.764 110 A CB 0.053 19.031 19.000 -0.036 0.000 1.002 110 A HN 0.290 nan 8.150 nan 0.000 0.502 111 T N -1.090 113.412 114.554 -0.085 0.000 2.896 111 T HA 0.441 4.788 4.350 -0.005 0.000 0.297 111 T C 0.761 175.425 174.700 -0.060 0.000 1.108 111 T CA -0.403 61.659 62.100 -0.064 0.000 1.004 111 T CB 1.608 70.439 68.868 -0.061 0.000 1.159 111 T HN 0.686 nan 8.240 nan 0.000 0.499 112 K N 0.739 121.121 120.400 -0.030 0.000 2.074 112 K HA -0.127 4.190 4.320 -0.005 0.000 0.209 112 K C 0.749 177.351 176.600 0.004 0.000 1.048 112 K CA 1.671 57.955 56.287 -0.006 0.000 0.926 112 K CB -0.173 32.328 32.500 0.002 0.000 0.713 112 K HN 0.552 nan 8.250 nan 0.000 0.444 113 N N 1.071 119.760 118.700 -0.017 0.000 2.279 113 N HA 0.029 4.766 4.740 -0.005 0.000 0.226 113 N C 1.147 176.623 175.510 -0.056 0.000 1.126 113 N CA 0.188 53.233 53.050 -0.007 0.000 0.846 113 N CB 0.353 38.840 38.487 -0.001 0.000 1.050 113 N HN 0.451 nan 8.380 nan 0.000 0.502 114 M N -1.869 117.636 119.600 -0.158 0.000 2.267 114 M HA -0.036 4.441 4.480 -0.005 0.000 0.263 114 M C 0.277 176.313 176.300 -0.439 0.000 1.063 114 M CA 1.615 56.706 55.300 -0.348 0.000 1.090 114 M CB -0.604 31.663 32.600 -0.555 0.000 1.392 114 M HN -0.128 nan 8.290 nan 0.000 0.422 115 F N 1.605 121.561 119.950 0.009 0.000 2.692 115 F HA 0.469 4.993 4.527 -0.005 0.000 0.303 115 F C 0.301 176.108 175.800 0.011 0.000 1.114 115 F CA -0.209 57.799 58.000 0.012 0.000 1.361 115 F CB -0.139 38.867 39.000 0.010 0.000 1.063 115 F HN 0.031 nan 8.300 nan 0.000 0.550 116 L N 0.340 121.625 121.223 0.104 0.000 2.331 116 L HA 0.367 4.705 4.340 -0.005 0.000 0.275 116 L C 0.031 176.927 176.870 0.044 0.000 1.022 116 L CA -1.261 53.624 54.840 0.075 0.000 0.812 116 L CB 1.186 43.278 42.059 0.054 0.000 1.257 116 L HN 0.008 nan 8.230 nan 0.000 0.435 117 D N 1.131 121.556 120.400 0.042 0.000 2.376 117 D HA -0.000 4.637 4.640 -0.005 0.000 0.268 117 D C 0.698 177.009 176.300 0.019 0.000 1.252 117 D CA -0.374 53.643 54.000 0.028 0.000 1.041 117 D CB 0.460 41.277 40.800 0.028 0.000 1.109 117 D HN 0.567 nan 8.370 nan 0.000 0.552 118 K N -1.577 118.832 120.400 0.014 0.000 2.432 118 K HA -0.069 4.248 4.320 -0.005 0.000 0.196 118 K C 1.319 177.925 176.600 0.011 0.000 1.038 118 K CA 0.814 57.107 56.287 0.010 0.000 0.986 118 K CB -0.223 32.281 32.500 0.008 0.000 0.782 118 K HN 0.240 nan 8.250 nan 0.000 0.485 119 Q N 0.269 120.077 119.800 0.014 0.000 2.319 119 Q HA 0.161 4.498 4.340 -0.005 0.000 0.202 119 Q C 0.577 176.586 176.000 0.015 0.000 0.896 119 Q CA 0.465 56.276 55.803 0.013 0.000 0.942 119 Q CB 0.993 29.739 28.738 0.013 0.000 1.083 119 Q HN 0.585 nan 8.270 nan 0.000 0.510 120 G N 0.740 109.551 108.800 0.018 0.000 2.148 120 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.254 120 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.254 120 G C -0.241 174.675 174.900 0.027 0.000 0.981 120 G CA -0.116 44.996 45.100 0.022 0.000 0.670 120 G HN 0.268 nan 8.290 nan 0.000 0.528 121 N N -0.128 118.589 118.700 0.028 0.000 2.487 121 N HA 0.464 5.201 4.740 -0.005 0.000 0.292 121 N C 0.534 176.070 175.510 0.043 0.000 1.108 121 N CA -0.428 52.641 53.050 0.030 0.000 0.956 121 N CB 1.957 40.458 38.487 0.024 0.000 1.176 121 N HN 0.036 nan 8.380 nan 0.000 0.484 122 V N 1.669 121.610 119.914 0.045 0.000 2.599 122 V HA -0.029 4.088 4.120 -0.005 0.000 0.300 122 V C 0.498 176.628 176.094 0.060 0.000 1.034 122 V CA -0.168 62.168 62.300 0.060 0.000 1.115 122 V CB 0.682 32.528 31.823 0.038 0.000 0.934 122 V HN 0.287 nan 8.190 nan 0.000 0.485 123 V N 8.533 128.500 119.914 0.089 0.000 2.405 123 V HA 0.183 4.300 4.120 -0.005 0.000 0.264 123 V C -1.959 174.177 176.094 0.069 0.000 1.048 123 V CA -1.510 60.839 62.300 0.082 0.000 0.966 123 V CB 0.888 32.776 31.823 0.109 0.000 1.015 123 V HN 0.816 nan 8.190 nan 0.000 0.477 124 P HA 0.113 nan 4.420 nan 0.000 0.264 124 P C 0.478 177.799 177.300 0.035 0.000 1.193 124 P CA 0.102 63.218 63.100 0.028 0.000 0.763 124 P CB 0.248 31.960 31.700 0.020 0.000 0.810 125 K N 0.316 120.724 120.400 0.013 0.000 3.587 125 K HA -0.194 4.123 4.320 -0.005 0.000 0.294 125 K C 0.969 177.591 176.600 0.037 0.000 1.279 125 K CA 0.609 56.905 56.287 0.014 0.000 1.004 125 K CB -1.992 30.529 32.500 0.034 0.000 1.276 125 K HN 0.303 nan 8.250 nan 0.000 0.459 126 L N 2.020 123.289 121.223 0.076 0.000 2.131 126 L HA -0.049 4.288 4.340 -0.005 0.000 0.210 126 L C 2.153 179.087 176.870 0.107 0.000 1.092 126 L CA 2.582 57.532 54.840 0.183 0.000 0.759 126 L CB -0.355 41.899 42.059 0.324 0.000 0.903 126 L HN 0.382 nan 8.230 nan 0.000 0.435 127 S N -2.799 112.727 115.700 -0.291 0.000 2.593 127 S HA 0.075 4.542 4.470 -0.005 0.000 0.217 127 S C 1.346 175.744 174.600 -0.337 0.000 0.966 127 S CA 0.398 58.119 58.200 -0.798 0.000 0.914 127 S CB -0.104 62.373 63.200 -1.206 0.000 0.776 127 S HN 0.624 nan 8.310 nan 0.000 0.523 128 E N 0.405 120.513 120.200 -0.154 0.000 2.354 128 E HA 0.182 4.529 4.350 -0.005 0.000 0.203 128 E C -0.778 175.797 176.600 -0.041 0.000 0.841 128 E CA 0.032 56.373 56.400 -0.098 0.000 1.046 128 E CB 0.296 29.949 29.700 -0.078 0.000 1.040 128 E HN 0.362 nan 8.360 nan 0.000 0.504 129 D N 0.317 120.731 120.400 0.024 0.000 2.308 129 D HA 0.497 5.134 4.640 -0.005 0.000 0.242 129 D C 0.288 176.674 176.300 0.145 0.000 1.059 129 D CA 0.469 54.531 54.000 0.103 0.000 0.830 129 D CB 1.685 42.598 40.800 0.188 0.000 1.161 129 D HN 0.267 nan 8.370 nan 0.000 0.494 130 G N 0.766 109.537 108.800 -0.049 0.000 2.582 130 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.222 130 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.222 130 G C 0.000 174.829 174.900 -0.119 0.000 1.311 130 G CA -0.599 44.399 45.100 -0.171 0.000 0.915 130 G HN 0.384 nan 8.290 nan 0.000 0.528 131 Y N -0.534 119.725 120.300 -0.069 0.000 2.420 131 Y HA 0.232 4.778 4.550 -0.006 0.000 0.292 131 Y C 2.838 178.761 175.900 0.038 0.000 1.119 131 Y CA 1.316 59.398 58.100 -0.030 0.000 1.229 131 Y CB -0.135 38.320 38.460 -0.007 0.000 1.026 131 Y HN 0.367 nan 8.280 nan 0.000 0.554 132 L N -0.300 121.065 121.223 0.238 0.000 2.465 132 L HA 0.040 4.377 4.340 -0.005 0.000 0.224 132 L C 2.133 179.192 176.870 0.315 0.000 1.145 132 L CA 1.070 56.044 54.840 0.224 0.000 0.834 132 L CB -0.588 41.600 42.059 0.214 0.000 0.944 132 L HN 0.133 nan 8.230 nan 0.000 0.451 133 A N -0.819 122.128 122.820 0.212 0.000 2.167 133 A HA 0.409 4.726 4.320 -0.005 0.000 0.214 133 A C 1.314 178.945 177.584 0.079 0.000 1.151 133 A CA 0.554 52.665 52.037 0.124 0.000 0.735 133 A CB -0.672 18.325 19.000 -0.005 0.000 0.802 133 A HN 0.341 nan 8.150 nan 0.000 0.467 134 A N 0.193 123.059 122.820 0.077 0.000 2.328 134 A HA 0.578 4.895 4.320 -0.005 0.000 0.284 134 A C 0.735 178.362 177.584 0.071 0.000 1.160 134 A CA 0.132 52.190 52.037 0.035 0.000 0.818 134 A CB 0.089 19.091 19.000 0.003 0.000 1.087 134 A HN 0.635 nan 8.150 nan 0.000 0.504 135 G N 0.233 109.063 108.800 0.050 0.000 2.528 135 G HA2 0.471 4.428 3.960 -0.005 0.000 0.289 135 G HA3 0.471 4.428 3.960 -0.005 0.000 0.289 135 G C -0.246 174.700 174.900 0.076 0.000 1.192 135 G CA -0.536 44.605 45.100 0.068 0.000 0.921 135 G HN 0.785 nan 8.290 nan 0.000 0.512 136 V N 2.543 122.531 119.914 0.124 0.000 2.450 136 V HA 0.091 4.208 4.120 -0.005 0.000 0.281 136 V C -1.705 174.423 176.094 0.057 0.000 1.019 136 V CA -0.758 61.640 62.300 0.162 0.000 1.062 136 V CB 0.786 32.778 31.823 0.282 0.000 0.979 136 V HN 0.487 nan 8.190 nan 0.000 0.477 137 P HA 0.133 nan 4.420 nan 0.000 0.265 137 P C 0.811 177.841 177.300 -0.451 0.000 1.193 137 P CA 0.365 63.390 63.100 -0.125 0.000 0.765 137 P CB 0.809 32.492 31.700 -0.028 0.000 0.823 138 G N 1.313 109.818 108.800 -0.492 0.000 2.944 138 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.220 138 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.220 138 G C 1.191 175.980 174.900 -0.185 0.000 1.100 138 G CA 0.168 44.868 45.100 -0.666 0.000 0.780 138 G HN 0.347 nan 8.290 nan 0.000 0.539 139 T N 1.493 115.952 114.554 -0.158 0.000 2.624 139 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 139 T C 2.559 176.995 174.700 -0.441 0.000 1.041 139 T CA 1.764 63.732 62.100 -0.219 0.000 1.159 139 T CB -0.296 68.431 68.868 -0.235 0.000 0.863 139 T HN 0.042 nan 8.240 nan 0.000 0.434 140 V N 1.648 121.305 119.914 -0.429 0.000 2.295 140 V HA -0.183 3.934 4.120 -0.005 0.000 0.246 140 V C 2.881 178.946 176.094 -0.050 0.000 1.049 140 V CA 1.716 63.855 62.300 -0.267 0.000 1.024 140 V CB -1.286 30.265 31.823 -0.454 0.000 0.648 140 V HN 0.559 nan 8.190 nan 0.000 0.447 141 A N 0.535 123.401 122.820 0.076 0.000 1.908 141 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 141 A C 2.412 179.926 177.584 -0.116 0.000 1.181 141 A CA 2.117 54.164 52.037 0.015 0.000 0.627 141 A CB -1.243 17.746 19.000 -0.019 0.000 0.818 141 A HN 0.540 nan 8.150 nan 0.000 0.445 142 G N -0.873 107.737 108.800 -0.318 0.000 2.433 142 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 142 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 142 G C 1.528 176.041 174.900 -0.645 0.000 1.186 142 G CA 1.274 45.947 45.100 -0.710 0.000 0.779 142 G HN 0.324 nan 8.290 nan 0.000 0.543 143 M N 0.629 119.857 119.600 -0.620 0.000 2.073 143 M HA -0.083 4.394 4.480 -0.005 0.000 0.258 143 M C 2.272 178.512 176.300 -0.100 0.000 1.070 143 M CA 1.578 56.658 55.300 -0.366 0.000 1.103 143 M CB -1.327 31.015 32.600 -0.431 0.000 1.321 143 M HN 0.471 nan 8.290 nan 0.000 0.405 144 E N -0.069 120.117 120.200 -0.023 0.000 2.110 144 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 144 E C 1.991 178.625 176.600 0.056 0.000 0.988 144 E CA 1.272 57.704 56.400 0.053 0.000 0.804 144 E CB 0.069 29.818 29.700 0.080 0.000 0.745 144 E HN 0.439 nan 8.360 nan 0.000 0.458 145 A N 1.732 124.571 122.820 0.031 0.000 1.877 145 A HA -0.235 4.082 4.320 -0.005 0.000 0.216 145 A C 2.313 180.079 177.584 0.303 0.000 1.186 145 A CA 2.230 54.350 52.037 0.138 0.000 0.620 145 A CB -0.800 18.216 19.000 0.027 0.000 0.822 145 A HN 0.555 nan 8.150 nan 0.000 0.443 146 M N -1.654 118.079 119.600 0.222 0.000 2.175 146 M HA 0.002 4.479 4.480 -0.005 0.000 0.264 146 M C 2.008 178.464 176.300 0.261 0.000 1.063 146 M CA 1.855 57.398 55.300 0.406 0.000 1.119 146 M CB -0.556 32.223 32.600 0.297 0.000 1.377 146 M HN 0.218 nan 8.290 nan 0.000 0.415 147 L N 1.174 122.483 121.223 0.144 0.000 1.994 147 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 147 L C 2.423 179.338 176.870 0.074 0.000 1.071 147 L CA 1.977 56.880 54.840 0.106 0.000 0.745 147 L CB -0.641 41.469 42.059 0.085 0.000 0.892 147 L HN 0.297 nan 8.230 nan 0.000 0.431 148 K N -0.735 119.701 120.400 0.060 0.000 2.097 148 K HA -0.216 4.101 4.320 -0.005 0.000 0.205 148 K C 2.209 178.766 176.600 -0.071 0.000 1.050 148 K CA 1.530 57.823 56.287 0.011 0.000 0.938 148 K CB -0.096 32.418 32.500 0.023 0.000 0.718 148 K HN 0.282 nan 8.250 nan 0.000 0.442 149 K N -0.477 119.840 120.400 -0.139 0.000 2.137 149 K HA -0.080 4.237 4.320 -0.005 0.000 0.202 149 K C 0.802 177.031 176.600 -0.619 0.000 1.052 149 K CA 1.150 57.124 56.287 -0.522 0.000 0.961 149 K CB 0.275 32.230 32.500 -0.907 0.000 0.741 149 K HN 0.074 nan 8.250 nan 0.000 0.452 150 Y N -1.394 118.911 120.300 0.007 0.000 2.540 150 Y HA 0.335 4.882 4.550 -0.005 0.000 0.257 150 Y C 0.787 176.701 175.900 0.022 0.000 1.090 150 Y CA -0.426 57.673 58.100 -0.001 0.000 1.242 150 Y CB 0.647 39.115 38.460 0.013 0.000 1.325 150 Y HN -0.017 nan 8.280 nan 0.000 0.544 151 G N 0.012 108.898 108.800 0.144 0.000 2.557 151 G HA2 0.405 4.362 3.960 -0.005 0.000 0.292 151 G HA3 0.405 4.362 3.960 -0.005 0.000 0.292 151 G C 0.801 175.740 174.900 0.066 0.000 1.237 151 G CA 0.338 45.500 45.100 0.104 0.000 0.978 151 G HN 0.167 nan 8.290 nan 0.000 0.498 152 T N -3.574 111.012 114.554 0.053 0.000 3.041 152 T HA 0.339 4.686 4.350 -0.005 0.000 0.276 152 T C 0.594 175.310 174.700 0.028 0.000 0.948 152 T CA -0.016 62.105 62.100 0.036 0.000 0.885 152 T CB 0.224 69.112 68.868 0.033 0.000 1.175 152 T HN 0.361 nan 8.240 nan 0.000 0.529 153 K N 1.019 121.438 120.400 0.032 0.000 2.258 153 K HA 0.619 4.936 4.320 -0.005 0.000 0.236 153 K C -0.736 175.878 176.600 0.023 0.000 1.008 153 K CA -0.928 55.374 56.287 0.025 0.000 0.869 153 K CB 1.771 34.286 32.500 0.026 0.000 1.171 153 K HN 0.017 nan 8.250 nan 0.000 0.447 154 K N 1.366 121.774 120.400 0.013 0.000 2.174 154 K HA 0.082 4.399 4.320 -0.005 0.000 0.275 154 K C 0.947 177.549 176.600 0.003 0.000 1.015 154 K CA -0.317 55.975 56.287 0.008 0.000 0.933 154 K CB 0.945 33.444 32.500 -0.001 0.000 1.025 154 K HN 0.350 nan 8.250 nan 0.000 0.463 155 L N 2.667 123.892 121.223 0.003 0.000 2.043 155 L HA -0.235 4.102 4.340 -0.005 0.000 0.212 155 L C 2.234 179.064 176.870 -0.066 0.000 1.075 155 L CA 1.926 56.758 54.840 -0.013 0.000 0.752 155 L CB -0.692 41.363 42.059 -0.007 0.000 0.891 155 L HN 0.785 nan 8.230 nan 0.000 0.432 156 S N -1.360 114.305 115.700 -0.058 0.000 2.387 156 S HA -0.277 4.190 4.470 -0.005 0.000 0.230 156 S C 1.932 176.492 174.600 -0.066 0.000 1.035 156 S CA 1.802 59.959 58.200 -0.071 0.000 1.014 156 S CB -0.164 63.008 63.200 -0.047 0.000 0.836 156 S HN 0.666 nan 8.310 nan 0.000 0.466 157 Q N 0.404 120.179 119.800 -0.042 0.000 2.163 157 Q HA 0.311 4.648 4.340 -0.005 0.000 0.198 157 Q C 2.047 178.030 176.000 -0.028 0.000 0.954 157 Q CA 0.795 56.580 55.803 -0.031 0.000 0.851 157 Q CB -0.249 28.480 28.738 -0.014 0.000 0.928 157 Q HN 0.504 nan 8.270 nan 0.000 0.459 158 L N -0.309 120.902 121.223 -0.020 0.000 2.376 158 L HA 0.018 4.355 4.340 -0.005 0.000 0.219 158 L C 1.908 178.769 176.870 -0.015 0.000 1.133 158 L CA 0.622 55.466 54.840 0.007 0.000 0.816 158 L CB -0.081 42.008 42.059 0.050 0.000 0.933 158 L HN 0.221 nan 8.230 nan 0.000 0.449 159 I N -0.818 119.683 120.570 -0.114 0.000 3.427 159 I HA -0.124 4.043 4.170 -0.005 0.000 0.288 159 I C 1.667 177.696 176.117 -0.147 0.000 1.249 159 I CA 0.424 61.583 61.300 -0.236 0.000 1.421 159 I CB 0.079 37.766 38.000 -0.521 0.000 1.086 159 I HN 0.155 nan 8.210 nan 0.000 0.448 160 D N 1.730 122.072 120.400 -0.097 0.000 2.116 160 D HA -0.170 4.467 4.640 -0.005 0.000 0.193 160 D C -0.605 175.664 176.300 -0.052 0.000 0.998 160 D CA 1.610 55.568 54.000 -0.070 0.000 0.836 160 D CB -1.575 39.196 40.800 -0.048 0.000 0.951 160 D HN 0.297 nan 8.370 nan 0.000 0.449 161 P HA -0.072 nan 4.420 nan 0.000 0.216 161 P C 1.192 178.470 177.300 -0.036 0.000 1.153 161 P CA 1.910 64.994 63.100 -0.026 0.000 0.848 161 P CB -0.040 31.653 31.700 -0.012 0.000 0.787 162 A N -0.594 122.205 122.820 -0.034 0.000 1.877 162 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 162 A C 2.210 179.759 177.584 -0.059 0.000 1.186 162 A CA 1.483 53.496 52.037 -0.039 0.000 0.620 162 A CB -1.672 17.337 19.000 0.015 0.000 0.822 162 A HN 0.096 nan 8.150 nan 0.000 0.443 163 I N -0.380 120.145 120.570 -0.075 0.000 2.208 163 I HA -0.322 3.845 4.170 -0.005 0.000 0.245 163 I C 2.447 178.528 176.117 -0.059 0.000 1.097 163 I CA 1.825 63.078 61.300 -0.078 0.000 1.363 163 I CB -0.276 37.671 38.000 -0.088 0.000 1.051 163 I HN 0.317 nan 8.210 nan 0.000 0.413 164 K N 0.580 120.952 120.400 -0.047 0.000 2.063 164 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 164 K C 2.044 178.631 176.600 -0.022 0.000 1.048 164 K CA 1.301 57.570 56.287 -0.031 0.000 0.928 164 K CB -0.208 32.279 32.500 -0.022 0.000 0.713 164 K HN 0.295 nan 8.250 nan 0.000 0.442 165 L N 0.228 121.436 121.223 -0.025 0.000 2.156 165 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 165 L C 2.530 179.408 176.870 0.013 0.000 1.095 165 L CA 0.738 55.581 54.840 0.005 0.000 0.770 165 L CB -0.431 41.592 42.059 -0.060 0.000 0.914 165 L HN 0.210 nan 8.230 nan 0.000 0.439 166 A N 0.026 122.818 122.820 -0.047 0.000 1.855 166 A HA -0.243 4.074 4.320 -0.005 0.000 0.215 166 A C 2.196 179.715 177.584 -0.108 0.000 1.191 166 A CA 1.904 53.882 52.037 -0.098 0.000 0.613 166 A CB -0.421 18.514 19.000 -0.109 0.000 0.829 166 A HN 0.350 nan 8.150 nan 0.000 0.442 167 E N 0.234 120.389 120.200 -0.075 0.000 2.072 167 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 167 E C 1.635 178.206 176.600 -0.048 0.000 0.982 167 E CA 1.766 58.127 56.400 -0.064 0.000 0.803 167 E CB -0.269 29.401 29.700 -0.049 0.000 0.755 167 E HN 0.769 nan 8.360 nan 0.000 0.453 168 N N -0.870 117.813 118.700 -0.028 0.000 2.392 168 N HA 0.206 4.943 4.740 -0.005 0.000 0.177 168 N C 0.126 175.636 175.510 -0.001 0.000 1.066 168 N CA 0.150 53.195 53.050 -0.009 0.000 0.895 168 N CB 0.843 39.333 38.487 0.005 0.000 0.988 168 N HN 0.226 nan 8.380 nan 0.000 0.457 169 G N 0.786 109.586 108.800 0.000 0.000 2.707 169 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.686 169 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.686 169 G C -1.344 173.633 174.900 0.128 0.000 1.315 169 G CA -0.409 44.689 45.100 -0.004 0.000 0.832 169 G HN 0.315 nan 8.290 nan 0.000 0.573 170 Y N -2.767 117.543 120.300 0.017 0.000 2.638 170 Y HA 0.841 5.388 4.550 -0.005 0.000 0.335 170 Y C 0.065 176.030 175.900 0.107 0.000 1.155 170 Y CA -1.096 57.036 58.100 0.053 0.000 1.046 170 Y CB 0.875 39.352 38.460 0.028 0.000 1.303 170 Y HN 1.928 nan 8.280 nan 0.000 0.460 171 A N 3.294 126.218 122.820 0.174 0.000 2.404 171 A HA 0.483 4.800 4.320 -0.005 0.000 0.273 171 A C -0.150 177.524 177.584 0.149 0.000 1.144 171 A CA -0.515 51.585 52.037 0.105 0.000 0.806 171 A CB -0.388 18.692 19.000 0.134 0.000 1.080 171 A HN 0.575 nan 8.150 nan 0.000 0.509 172 I N 3.043 123.623 120.570 0.016 0.000 2.752 172 I HA -0.012 4.155 4.170 -0.005 0.000 0.289 172 I C 1.326 177.516 176.117 0.122 0.000 1.197 172 I CA 0.783 62.120 61.300 0.063 0.000 1.432 172 I CB -0.084 37.912 38.000 -0.006 0.000 1.359 172 I HN 0.814 nan 8.210 nan 0.000 0.571 173 S N 5.501 121.292 115.700 0.152 0.000 2.681 173 S HA 0.191 4.658 4.470 -0.005 0.000 0.270 173 S C 0.853 175.495 174.600 0.070 0.000 1.209 173 S CA -0.538 57.719 58.200 0.095 0.000 0.988 173 S CB 1.765 65.001 63.200 0.060 0.000 1.006 173 S HN 0.679 nan 8.310 nan 0.000 0.558 174 Q N 0.272 120.099 119.800 0.044 0.000 2.030 174 Q HA -0.218 4.120 4.340 -0.005 0.000 0.204 174 Q C 2.271 178.296 176.000 0.042 0.000 0.986 174 Q CA 1.725 57.551 55.803 0.039 0.000 0.843 174 Q CB -0.194 28.559 28.738 0.024 0.000 0.904 174 Q HN 0.775 nan 8.270 nan 0.000 0.420 175 R N 0.340 120.859 120.500 0.031 0.000 2.092 175 R HA -0.141 4.196 4.340 -0.005 0.000 0.231 175 R C 2.153 178.490 176.300 0.062 0.000 1.119 175 R CA 1.964 58.085 56.100 0.034 0.000 0.970 175 R CB -0.240 30.067 30.300 0.012 0.000 0.864 175 R HN 0.347 nan 8.270 nan 0.000 0.440 176 Q N -0.756 119.094 119.800 0.082 0.000 2.084 176 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 176 Q C 1.945 178.007 176.000 0.102 0.000 0.978 176 Q CA 1.853 57.726 55.803 0.116 0.000 0.844 176 Q CB -0.204 28.625 28.738 0.152 0.000 0.898 176 Q HN 0.483 nan 8.270 nan 0.000 0.426 177 A N 0.722 123.597 122.820 0.091 0.000 1.940 177 A HA -0.279 4.038 4.320 -0.005 0.000 0.219 177 A C 1.758 179.399 177.584 0.095 0.000 1.176 177 A CA 1.883 53.980 52.037 0.099 0.000 0.631 177 A CB -0.526 18.527 19.000 0.088 0.000 0.814 177 A HN 0.477 nan 8.150 nan 0.000 0.446 178 E N -0.803 119.441 120.200 0.074 0.000 2.047 178 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 178 E C 2.317 178.953 176.600 0.060 0.000 0.987 178 E CA 1.720 58.156 56.400 0.060 0.000 0.799 178 E CB -0.363 29.363 29.700 0.043 0.000 0.752 178 E HN 0.854 nan 8.360 nan 0.000 0.449 179 T N -0.249 114.345 114.554 0.066 0.000 2.857 179 T HA -0.064 4.283 4.350 -0.005 0.000 0.266 179 T C 2.041 176.776 174.700 0.058 0.000 1.048 179 T CA 0.561 62.692 62.100 0.052 0.000 1.139 179 T CB -0.354 68.553 68.868 0.066 0.000 0.874 179 T HN 0.016 nan 8.240 nan 0.000 0.455 180 L N 0.712 122.007 121.223 0.120 0.000 2.017 180 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 180 L C 3.059 180.056 176.870 0.211 0.000 1.073 180 L CA 1.725 56.695 54.840 0.217 0.000 0.745 180 L CB -0.519 41.691 42.059 0.251 0.000 0.894 180 L HN 0.269 nan 8.230 nan 0.000 0.432 181 K N 0.437 120.936 120.400 0.165 0.000 2.063 181 K HA -0.230 4.088 4.320 -0.005 0.000 0.208 181 K C 1.907 178.555 176.600 0.080 0.000 1.048 181 K CA 1.715 58.088 56.287 0.144 0.000 0.928 181 K CB 0.012 32.575 32.500 0.104 0.000 0.713 181 K HN 0.336 nan 8.250 nan 0.000 0.442 182 E N -0.497 119.722 120.200 0.031 0.000 2.204 182 E HA -0.140 4.207 4.350 -0.005 0.000 0.194 182 E C 1.531 178.080 176.600 -0.084 0.000 0.989 182 E CA 0.897 57.287 56.400 -0.017 0.000 0.824 182 E CB 0.024 29.710 29.700 -0.023 0.000 0.756 182 E HN 0.397 nan 8.360 nan 0.000 0.477 183 A N 1.030 123.753 122.820 -0.163 0.000 2.251 183 A HA 0.004 4.322 4.320 -0.005 0.000 0.209 183 A C 1.854 179.172 177.584 -0.444 0.000 1.187 183 A CA 0.095 51.865 52.037 -0.445 0.000 0.823 183 A CB -0.239 18.268 19.000 -0.822 0.000 0.846 183 A HN 0.057 nan 8.150 nan 0.000 0.486 184 R N 0.492 120.975 120.500 -0.029 0.000 2.096 184 R HA -0.189 4.148 4.340 -0.005 0.000 0.240 184 R C 1.459 177.903 176.300 0.240 0.000 1.139 184 R CA 1.976 58.263 56.100 0.311 0.000 0.952 184 R CB -0.165 30.310 30.300 0.292 0.000 0.854 184 R HN 0.451 nan 8.270 nan 0.000 0.436 185 E N 0.273 120.514 120.200 0.067 0.000 2.204 185 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 185 E C 2.095 178.706 176.600 0.019 0.000 0.989 185 E CA 1.034 57.457 56.400 0.038 0.000 0.824 185 E CB -0.122 29.578 29.700 -0.001 0.000 0.756 185 E HN 0.469 nan 8.360 nan 0.000 0.477 186 R N -0.270 120.202 120.500 -0.047 0.000 2.062 186 R HA -0.008 4.329 4.340 -0.005 0.000 0.226 186 R C 2.321 178.693 176.300 0.119 0.000 1.125 186 R CA 0.851 56.934 56.100 -0.028 0.000 0.966 186 R CB -0.296 29.919 30.300 -0.141 0.000 0.861 186 R HN 0.096 nan 8.270 nan 0.000 0.433 187 F N 1.342 121.375 119.950 0.140 0.000 2.126 187 F HA -0.138 4.385 4.527 -0.006 0.000 0.299 187 F C 2.135 178.056 175.800 0.201 0.000 1.096 187 F CA 0.925 59.014 58.000 0.148 0.000 1.255 187 F CB -0.748 38.208 39.000 -0.073 0.000 0.997 187 F HN -0.044 nan 8.300 nan 0.000 0.479 188 L N -0.172 121.297 121.223 0.411 0.000 2.349 188 L HA -0.222 4.115 4.340 -0.005 0.000 0.220 188 L C 2.162 179.032 176.870 0.000 0.000 1.130 188 L CA 1.143 56.110 54.840 0.212 0.000 0.791 188 L CB -0.521 41.597 42.059 0.098 0.000 0.918 188 L HN 0.139 nan 8.230 nan 0.000 0.444 189 K N -0.749 119.559 120.400 -0.153 0.000 2.288 189 K HA -0.051 4.266 4.320 -0.005 0.000 0.201 189 K C -0.453 175.755 176.600 -0.654 0.000 1.048 189 K CA 0.708 56.685 56.287 -0.516 0.000 0.956 189 K CB 0.081 32.042 32.500 -0.898 0.000 0.746 189 K HN 0.165 nan 8.250 nan 0.000 0.461 190 Y N 0.398 120.802 120.300 0.173 0.000 2.328 190 Y HA 0.064 4.612 4.550 -0.002 0.000 0.336 190 Y C 1.400 177.394 175.900 0.157 0.000 0.960 190 Y CA -1.089 57.128 58.100 0.194 0.000 1.134 190 Y CB 1.682 40.287 38.460 0.241 0.000 1.166 190 Y HN -0.041 nan 8.280 nan 0.000 0.464 191 S N 0.473 116.309 115.700 0.227 0.000 2.374 191 S HA -0.268 4.199 4.470 -0.005 0.000 0.227 191 S C 2.023 176.685 174.600 0.103 0.000 1.037 191 S CA 1.789 60.073 58.200 0.141 0.000 1.024 191 S CB -0.747 62.513 63.200 0.100 0.000 0.861 191 S HN 0.752 nan 8.310 nan 0.000 0.456 192 S N 2.130 117.920 115.700 0.151 0.000 2.359 192 S HA -0.105 4.362 4.470 -0.005 0.000 0.224 192 S C 2.051 176.634 174.600 -0.030 0.000 1.035 192 S CA 1.422 59.639 58.200 0.028 0.000 1.018 192 S CB -1.191 62.140 63.200 0.218 0.000 0.876 192 S HN 0.548 nan 8.310 nan 0.000 0.448 193 S N 1.815 117.641 115.700 0.210 0.000 2.406 193 S HA 0.066 4.533 4.470 -0.005 0.000 0.228 193 S C 1.837 176.460 174.600 0.037 0.000 1.020 193 S CA 0.822 59.165 58.200 0.239 0.000 0.965 193 S CB -0.277 63.130 63.200 0.345 0.000 0.798 193 S HN 0.528 nan 8.310 nan 0.000 0.488 194 K N 1.392 121.869 120.400 0.128 0.000 2.074 194 K HA -0.174 4.143 4.320 -0.005 0.000 0.209 194 K C 2.221 178.940 176.600 0.199 0.000 1.048 194 K CA 1.428 57.873 56.287 0.265 0.000 0.926 194 K CB -0.153 32.501 32.500 0.256 0.000 0.713 194 K HN 0.250 nan 8.250 nan 0.000 0.444 195 K N -0.100 120.289 120.400 -0.019 0.000 2.057 195 K HA -0.164 4.153 4.320 -0.005 0.000 0.206 195 K C 1.779 178.292 176.600 -0.144 0.000 1.050 195 K CA 1.425 57.627 56.287 -0.142 0.000 0.935 195 K CB -0.012 32.255 32.500 -0.388 0.000 0.715 195 K HN 0.081 nan 8.250 nan 0.000 0.439 196 Y N -1.147 119.089 120.300 -0.106 0.000 2.347 196 Y HA 0.072 4.619 4.550 -0.005 0.000 0.294 196 Y C 1.241 176.795 175.900 -0.576 0.000 1.117 196 Y CA 0.511 58.375 58.100 -0.393 0.000 1.184 196 Y CB 0.096 38.168 38.460 -0.647 0.000 1.047 196 Y HN -0.015 nan 8.280 nan 0.000 0.546 197 F N -2.104 117.763 119.950 -0.138 0.000 2.661 197 F HA 0.291 4.815 4.527 -0.006 0.000 0.306 197 F C -0.561 175.010 175.800 -0.382 0.000 1.094 197 F CA -0.601 57.114 58.000 -0.474 0.000 1.254 197 F CB 0.091 38.303 39.000 -1.313 0.000 1.040 197 F HN -0.282 nan 8.300 nan 0.000 0.562 198 F N 0.197 120.276 119.950 0.216 0.000 2.561 198 F HA 0.470 4.997 4.527 -0.001 0.000 0.321 198 F C 0.519 176.278 175.800 -0.067 0.000 1.065 198 F CA -1.970 56.087 58.000 0.096 0.000 0.934 198 F CB 1.093 40.166 39.000 0.123 0.000 1.215 198 F HN -0.356 nan 8.300 nan 0.000 0.471 199 K N 0.466 120.722 120.400 -0.241 0.000 2.136 199 K HA 0.185 4.502 4.320 -0.005 0.000 0.237 199 K C 0.008 176.570 176.600 -0.064 0.000 1.048 199 K CA -0.829 55.289 56.287 -0.282 0.000 0.880 199 K CB 0.510 32.739 32.500 -0.451 0.000 1.105 199 K HN 0.488 nan 8.250 nan 0.000 0.507 200 K N 0.157 120.515 120.400 -0.070 0.000 2.485 200 K HA -0.085 4.232 4.320 -0.005 0.000 0.277 200 K C 0.630 177.159 176.600 -0.118 0.000 0.990 200 K CA 1.253 57.496 56.287 -0.073 0.000 0.994 200 K CB 0.121 32.584 32.500 -0.060 0.000 0.906 200 K HN 0.837 nan 8.250 nan 0.000 0.488 201 G N 3.169 111.850 108.800 -0.200 0.000 2.143 201 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.249 201 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.249 201 G C -0.017 174.738 174.900 -0.242 0.000 0.981 201 G CA 0.590 45.538 45.100 -0.254 0.000 0.665 201 G HN 1.140 nan 8.290 nan 0.000 0.528 202 H N -2.121 116.878 119.070 -0.119 0.000 2.862 202 H HA -0.147 4.405 4.556 -0.006 0.000 0.290 202 H C 0.881 175.957 175.328 -0.420 0.000 1.211 202 H CA 0.303 56.163 56.048 -0.313 0.000 1.140 202 H CB -1.512 28.030 29.762 -0.368 0.000 1.341 202 H HN 0.612 nan 8.280 nan 0.000 0.392 203 L N 1.421 122.571 121.223 -0.121 0.000 2.397 203 L HA 0.140 4.477 4.340 -0.005 0.000 0.271 203 L C 0.853 177.709 176.870 -0.024 0.000 1.148 203 L CA -0.325 54.448 54.840 -0.111 0.000 0.825 203 L CB 0.503 42.499 42.059 -0.106 0.000 1.117 203 L HN 0.160 nan 8.230 nan 0.000 0.456 204 D N 1.312 121.737 120.400 0.041 0.000 2.424 204 D HA 0.048 4.685 4.640 -0.005 0.000 0.244 204 D C -0.363 175.984 176.300 0.079 0.000 1.134 204 D CA 0.194 54.316 54.000 0.204 0.000 0.881 204 D CB 0.508 41.410 40.800 0.171 0.000 1.191 204 D HN 0.166 nan 8.370 nan 0.000 0.445 205 Y N 1.531 121.907 120.300 0.126 0.000 2.610 205 Y HA -0.047 4.501 4.550 -0.004 0.000 0.332 205 Y C 1.344 177.261 175.900 0.028 0.000 1.201 205 Y CA 0.449 58.561 58.100 0.021 0.000 1.465 205 Y CB 0.482 38.873 38.460 -0.115 0.000 1.283 205 Y HN 0.063 nan 8.280 nan 0.000 0.563 206 Q N 2.026 121.928 119.800 0.169 0.000 2.257 206 Q HA 0.165 4.502 4.340 -0.005 0.000 0.262 206 Q C -0.451 175.615 176.000 0.110 0.000 0.997 206 Q CA -1.002 54.868 55.803 0.112 0.000 0.873 206 Q CB 1.478 30.258 28.738 0.070 0.000 1.312 206 Q HN 0.672 nan 8.270 nan 0.000 0.450 207 E N -0.129 120.122 120.200 0.084 0.000 2.765 207 E HA -0.010 4.337 4.350 -0.005 0.000 0.256 207 E C 0.523 177.166 176.600 0.071 0.000 0.935 207 E CA 1.290 57.734 56.400 0.073 0.000 0.954 207 E CB -0.059 29.675 29.700 0.057 0.000 0.908 207 E HN 0.830 nan 8.360 nan 0.000 0.500 208 G N 4.046 112.890 108.800 0.073 0.000 2.234 208 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.235 208 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.235 208 G C -0.118 174.826 174.900 0.074 0.000 0.997 208 G CA 0.084 45.225 45.100 0.068 0.000 0.623 208 G HN 0.645 nan 8.290 nan 0.000 0.514 209 D N 0.425 120.883 120.400 0.096 0.000 2.414 209 D HA 0.403 5.040 4.640 -0.005 0.000 0.242 209 D C 0.543 176.903 176.300 0.100 0.000 1.129 209 D CA -0.157 53.923 54.000 0.133 0.000 0.885 209 D CB 1.319 42.269 40.800 0.251 0.000 1.198 209 D HN 0.304 nan 8.370 nan 0.000 0.437 210 L N 3.398 124.683 121.223 0.103 0.000 2.281 210 L HA 0.265 4.602 4.340 -0.005 0.000 0.285 210 L C -0.999 175.926 176.870 0.091 0.000 1.074 210 L CA -0.324 54.545 54.840 0.049 0.000 0.817 210 L CB 0.257 42.345 42.059 0.050 0.000 1.168 210 L HN 0.140 nan 8.230 nan 0.000 0.434 211 F N 6.444 126.180 119.950 -0.357 0.000 2.361 211 F HA 0.556 5.081 4.527 -0.003 0.000 0.364 211 F C -0.817 174.779 175.800 -0.340 0.000 1.117 211 F CA -0.910 56.789 58.000 -0.501 0.000 1.071 211 F CB 1.046 39.490 39.000 -0.926 0.000 1.188 211 F HN 0.147 nan 8.300 nan 0.000 0.464 212 V N 6.438 126.158 119.914 -0.323 0.000 2.513 212 V HA 0.400 4.517 4.120 -0.005 0.000 0.299 212 V C -0.643 175.153 176.094 -0.496 0.000 1.035 212 V CA -0.624 61.478 62.300 -0.329 0.000 0.889 212 V CB 1.797 33.555 31.823 -0.109 0.000 0.988 212 V HN 0.630 nan 8.190 nan 0.000 0.440 213 Q N 3.811 123.333 119.800 -0.463 0.000 2.798 213 Q HA 0.328 4.665 4.340 -0.005 0.000 0.250 213 Q C 0.339 176.187 176.000 -0.253 0.000 1.006 213 Q CA -0.641 54.894 55.803 -0.447 0.000 0.759 213 Q CB 1.384 29.771 28.738 -0.586 0.000 1.201 213 Q HN 0.505 nan 8.270 nan 0.000 0.486 214 K N 0.732 121.037 120.400 -0.158 0.000 2.026 214 K HA -0.132 4.185 4.320 -0.005 0.000 0.208 214 K C 0.881 177.425 176.600 -0.094 0.000 1.048 214 K CA 1.367 57.597 56.287 -0.095 0.000 0.929 214 K CB 0.191 32.666 32.500 -0.042 0.000 0.713 214 K HN 0.440 nan 8.250 nan 0.000 0.439 215 D N 0.930 121.274 120.400 -0.094 0.000 2.144 215 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 215 D C 1.898 178.096 176.300 -0.169 0.000 0.984 215 D CA 0.482 54.423 54.000 -0.097 0.000 0.834 215 D CB -0.216 40.564 40.800 -0.033 0.000 0.955 215 D HN -0.025 nan 8.370 nan 0.000 0.465 216 L N 1.024 122.093 121.223 -0.258 0.000 2.042 216 L HA -0.110 4.227 4.340 -0.005 0.000 0.210 216 L C 2.114 178.907 176.870 -0.128 0.000 1.076 216 L CA 1.770 56.488 54.840 -0.202 0.000 0.749 216 L CB -0.921 41.000 42.059 -0.231 0.000 0.893 216 L HN -0.011 nan 8.230 nan 0.000 0.432 217 A N -0.724 122.019 122.820 -0.128 0.000 1.908 217 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 217 A C 2.329 179.866 177.584 -0.079 0.000 1.181 217 A CA 2.080 54.059 52.037 -0.097 0.000 0.627 217 A CB -0.534 18.412 19.000 -0.090 0.000 0.818 217 A HN 0.530 nan 8.150 nan 0.000 0.445 218 K N -1.012 119.345 120.400 -0.072 0.000 2.032 218 K HA -0.116 4.201 4.320 -0.005 0.000 0.209 218 K C 2.157 178.725 176.600 -0.052 0.000 1.048 218 K CA 1.827 58.081 56.287 -0.055 0.000 0.927 218 K CB -0.492 31.982 32.500 -0.043 0.000 0.712 218 K HN 0.496 nan 8.250 nan 0.000 0.441 219 T N 2.102 116.623 114.554 -0.054 0.000 2.708 219 T HA -0.108 4.239 4.350 -0.005 0.000 0.266 219 T C 1.886 176.572 174.700 -0.023 0.000 1.037 219 T CA 1.111 63.193 62.100 -0.030 0.000 1.146 219 T CB -0.214 68.644 68.868 -0.016 0.000 0.865 219 T HN 0.111 nan 8.240 nan 0.000 0.435 220 L N 1.123 122.315 121.223 -0.051 0.000 2.131 220 L HA -0.088 4.249 4.340 -0.005 0.000 0.210 220 L C 2.606 179.401 176.870 -0.126 0.000 1.092 220 L CA 0.851 55.628 54.840 -0.105 0.000 0.759 220 L CB -0.560 41.427 42.059 -0.121 0.000 0.903 220 L HN 0.241 nan 8.230 nan 0.000 0.435 221 N N -0.419 118.227 118.700 -0.089 0.000 2.244 221 N HA -0.155 4.582 4.740 -0.005 0.000 0.183 221 N C 1.878 177.350 175.510 -0.063 0.000 1.016 221 N CA 0.944 53.946 53.050 -0.079 0.000 0.866 221 N CB -0.003 38.447 38.487 -0.062 0.000 0.980 221 N HN 0.435 nan 8.380 nan 0.000 0.430 222 Q N 0.611 120.383 119.800 -0.047 0.000 2.079 222 Q HA -0.016 4.321 4.340 -0.005 0.000 0.200 222 Q C 2.253 178.240 176.000 -0.021 0.000 0.974 222 Q CA 0.747 56.533 55.803 -0.027 0.000 0.840 222 Q CB -0.130 28.598 28.738 -0.018 0.000 0.898 222 Q HN 0.468 nan 8.270 nan 0.000 0.430 223 I N 1.014 121.564 120.570 -0.033 0.000 2.226 223 I HA -0.273 3.895 4.170 -0.005 0.000 0.245 223 I C 2.620 178.673 176.117 -0.107 0.000 1.100 223 I CA 1.090 62.361 61.300 -0.049 0.000 1.374 223 I CB -0.306 37.642 38.000 -0.086 0.000 1.057 223 I HN 0.162 nan 8.210 nan 0.000 0.413 224 K N 0.807 121.120 120.400 -0.145 0.000 2.032 224 K HA -0.198 4.119 4.320 -0.005 0.000 0.209 224 K C 2.062 178.618 176.600 -0.074 0.000 1.048 224 K CA 2.164 58.370 56.287 -0.135 0.000 0.927 224 K CB -0.136 32.285 32.500 -0.130 0.000 0.712 224 K HN 0.211 nan 8.250 nan 0.000 0.441 225 T N 1.082 115.604 114.554 -0.053 0.000 2.812 225 T HA -0.019 4.328 4.350 -0.005 0.000 0.264 225 T C 1.534 176.225 174.700 -0.014 0.000 1.042 225 T CA 1.243 63.325 62.100 -0.030 0.000 1.140 225 T CB 0.068 68.921 68.868 -0.025 0.000 0.870 225 T HN 0.202 nan 8.240 nan 0.000 0.445 226 L N -0.203 121.017 121.223 -0.005 0.000 2.766 226 L HA 0.402 4.739 4.340 -0.005 0.000 0.242 226 L C 1.423 178.315 176.870 0.037 0.000 1.136 226 L CA -0.244 54.607 54.840 0.018 0.000 0.933 226 L CB -0.253 41.822 42.059 0.027 0.000 1.241 226 L HN 0.435 nan 8.230 nan 0.000 0.522 227 G N 0.935 109.751 108.800 0.027 0.000 2.598 227 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.244 227 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.244 227 G C 0.815 175.783 174.900 0.113 0.000 1.302 227 G CA 0.121 45.254 45.100 0.054 0.000 0.903 227 G HN 0.192 nan 8.290 nan 0.000 0.575 228 A N -0.518 122.400 122.820 0.163 0.000 1.978 228 A HA -0.024 4.293 4.320 -0.005 0.000 0.220 228 A C 2.218 180.024 177.584 0.371 0.000 1.170 228 A CA 2.459 54.673 52.037 0.294 0.000 0.636 228 A CB -0.466 18.710 19.000 0.293 0.000 0.810 228 A HN 0.738 nan 8.150 nan 0.000 0.448 229 K N -0.734 119.808 120.400 0.237 0.000 2.360 229 K HA -0.086 4.231 4.320 -0.005 0.000 0.201 229 K C 1.806 178.500 176.600 0.158 0.000 1.046 229 K CA 0.784 57.195 56.287 0.205 0.000 0.945 229 K CB -0.310 32.265 32.500 0.126 0.000 0.750 229 K HN 0.488 nan 8.250 nan 0.000 0.464 230 G N -0.025 108.854 108.800 0.132 0.000 2.598 230 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.215 230 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.215 230 G C 1.074 176.023 174.900 0.082 0.000 1.131 230 G CA 0.073 45.220 45.100 0.080 0.000 0.785 230 G HN 0.244 nan 8.290 nan 0.000 0.539 231 F N -0.858 119.060 119.950 -0.054 0.000 2.490 231 F HA 0.317 4.841 4.527 -0.005 0.000 0.280 231 F C 1.931 177.562 175.800 -0.282 0.000 1.030 231 F CA 0.140 58.003 58.000 -0.228 0.000 1.367 231 F CB 0.430 39.174 39.000 -0.426 0.000 1.131 231 F HN 0.079 nan 8.300 nan 0.000 0.632 232 Y N 0.624 121.079 120.300 0.258 0.000 2.523 232 Y HA 0.231 4.778 4.550 -0.005 0.000 0.279 232 Y C 0.554 176.492 175.900 0.063 0.000 1.139 232 Y CA 0.265 58.472 58.100 0.178 0.000 1.296 232 Y CB -0.142 38.464 38.460 0.243 0.000 1.045 232 Y HN 0.077 nan 8.280 nan 0.000 0.538 233 Q N -1.815 118.070 119.800 0.140 0.000 2.605 233 Q HA 0.528 4.865 4.340 -0.005 0.000 0.296 233 Q C 0.429 176.440 176.000 0.018 0.000 1.056 233 Q CA -0.431 55.420 55.803 0.079 0.000 0.778 233 Q CB 2.493 31.291 28.738 0.100 0.000 1.497 233 Q HN 0.230 nan 8.270 nan 0.000 0.443 234 G N 0.471 109.279 108.800 0.013 0.000 2.547 234 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.271 234 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.271 234 G C 0.506 175.390 174.900 -0.028 0.000 1.209 234 G CA 0.759 45.857 45.100 -0.003 0.000 0.959 234 G HN 0.658 nan 8.290 nan 0.000 0.563 235 Q N -0.915 118.866 119.800 -0.031 0.000 2.096 235 Q HA -0.032 4.305 4.340 -0.005 0.000 0.204 235 Q C 2.999 178.956 176.000 -0.071 0.000 0.982 235 Q CA 2.313 58.093 55.803 -0.039 0.000 0.850 235 Q CB -0.272 28.447 28.738 -0.031 0.000 0.901 235 Q HN 0.505 nan 8.270 nan 0.000 0.422 236 V N 0.576 120.427 119.914 -0.105 0.000 2.358 236 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 236 V C 2.206 178.148 176.094 -0.254 0.000 1.047 236 V CA 1.735 63.920 62.300 -0.191 0.000 1.035 236 V CB -0.986 30.686 31.823 -0.251 0.000 0.658 236 V HN 0.426 nan 8.190 nan 0.000 0.452 237 A N -0.360 122.329 122.820 -0.219 0.000 1.908 237 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 237 A C 2.193 179.717 177.584 -0.100 0.000 1.181 237 A CA 1.758 53.691 52.037 -0.174 0.000 0.627 237 A CB -0.436 18.519 19.000 -0.075 0.000 0.818 237 A HN 0.542 nan 8.150 nan 0.000 0.445 238 E N 0.112 120.272 120.200 -0.068 0.000 2.058 238 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 238 E C 2.088 178.664 176.600 -0.039 0.000 0.997 238 E CA 1.192 57.568 56.400 -0.040 0.000 0.801 238 E CB -0.532 29.152 29.700 -0.027 0.000 0.746 238 E HN 0.694 nan 8.360 nan 0.000 0.450 239 L N 0.555 121.746 121.223 -0.054 0.000 2.042 239 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 239 L C 2.610 179.465 176.870 -0.024 0.000 1.076 239 L CA 0.957 55.777 54.840 -0.033 0.000 0.749 239 L CB -0.480 41.553 42.059 -0.043 0.000 0.893 239 L HN 0.098 nan 8.230 nan 0.000 0.432 240 I N -0.219 120.307 120.570 -0.074 0.000 2.099 240 I HA -0.340 3.828 4.170 -0.005 0.000 0.239 240 I C 2.677 178.797 176.117 0.004 0.000 1.066 240 I CA 1.721 62.990 61.300 -0.052 0.000 1.324 240 I CB -0.370 37.538 38.000 -0.153 0.000 1.037 240 I HN 0.336 nan 8.210 nan 0.000 0.401 241 E N 1.532 121.726 120.200 -0.011 0.000 2.058 241 E HA -0.319 4.029 4.350 -0.005 0.000 0.194 241 E C 2.250 178.854 176.600 0.007 0.000 0.997 241 E CA 1.733 58.138 56.400 0.008 0.000 0.801 241 E CB -0.062 29.640 29.700 0.003 0.000 0.746 241 E HN 0.357 nan 8.360 nan 0.000 0.450 242 K N 0.273 120.674 120.400 0.001 0.000 2.057 242 K HA -0.220 4.097 4.320 -0.005 0.000 0.207 242 K C 1.871 178.464 176.600 -0.011 0.000 1.049 242 K CA 1.930 58.214 56.287 -0.004 0.000 0.931 242 K CB -0.163 32.336 32.500 -0.002 0.000 0.714 242 K HN 0.040 nan 8.250 nan 0.000 0.440 243 D N 0.242 120.652 120.400 0.016 0.000 2.097 243 D HA -0.126 4.511 4.640 -0.005 0.000 0.197 243 D C 2.029 178.266 176.300 -0.106 0.000 0.984 243 D CA 1.074 55.081 54.000 0.011 0.000 0.826 243 D CB 0.044 40.945 40.800 0.169 0.000 0.973 243 D HN 0.143 nan 8.370 nan 0.000 0.460 244 M N 0.547 120.168 119.600 0.035 0.000 2.151 244 M HA -0.236 4.241 4.480 -0.005 0.000 0.256 244 M C 2.085 178.339 176.300 -0.077 0.000 1.072 244 M CA 1.640 56.957 55.300 0.029 0.000 1.090 244 M CB -0.904 31.750 32.600 0.091 0.000 1.294 244 M HN 0.078 nan 8.290 nan 0.000 0.415 245 K N -0.153 120.218 120.400 -0.049 0.000 2.032 245 K HA -0.209 4.108 4.320 -0.005 0.000 0.209 245 K C 2.058 178.608 176.600 -0.083 0.000 1.048 245 K CA 1.529 57.786 56.287 -0.049 0.000 0.927 245 K CB -0.364 32.120 32.500 -0.028 0.000 0.712 245 K HN 0.298 nan 8.250 nan 0.000 0.441 246 K N 0.633 120.968 120.400 -0.109 0.000 2.160 246 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 246 K C 0.845 177.356 176.600 -0.148 0.000 1.047 246 K CA 1.292 57.513 56.287 -0.110 0.000 0.930 246 K CB 0.133 32.566 32.500 -0.113 0.000 0.720 246 K HN 0.123 nan 8.250 nan 0.000 0.450 247 N N -0.981 117.560 118.700 -0.266 0.000 2.299 247 N HA 0.076 4.813 4.740 -0.005 0.000 0.246 247 N C -0.158 175.230 175.510 -0.203 0.000 1.254 247 N CA 0.684 53.527 53.050 -0.345 0.000 0.879 247 N CB 1.608 39.501 38.487 -0.990 0.000 1.214 247 N HN 0.356 nan 8.380 nan 0.000 0.510 248 G N 0.632 109.371 108.800 -0.102 0.000 2.168 248 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.257 248 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.257 248 G C 0.510 175.430 174.900 0.032 0.000 0.997 248 G CA 0.295 45.385 45.100 -0.017 0.000 0.708 248 G HN 0.507 nan 8.290 nan 0.000 0.520 249 G N -0.685 108.140 108.800 0.041 0.000 2.547 249 G HA2 0.686 4.644 3.960 -0.005 0.000 0.291 249 G HA3 0.686 4.644 3.960 -0.005 0.000 0.291 249 G C 1.047 175.983 174.900 0.059 0.000 1.211 249 G CA -0.328 44.840 45.100 0.113 0.000 0.950 249 G HN 1.148 nan 8.290 nan 0.000 0.504 250 I N -2.394 118.214 120.570 0.063 0.000 4.240 250 I HA 0.454 4.621 4.170 -0.005 0.000 0.331 250 I C 0.045 176.191 176.117 0.049 0.000 1.381 250 I CA -0.361 60.962 61.300 0.037 0.000 1.136 250 I CB 0.235 38.243 38.000 0.013 0.000 1.137 250 I HN 0.091 nan 8.210 nan 0.000 0.411 251 I N 3.547 124.159 120.570 0.070 0.000 2.496 251 I HA 0.190 4.357 4.170 -0.005 0.000 0.285 251 I C 0.759 176.913 176.117 0.062 0.000 1.080 251 I CA 0.367 61.712 61.300 0.076 0.000 1.404 251 I CB 1.161 39.216 38.000 0.092 0.000 1.403 251 I HN 0.381 nan 8.210 nan 0.000 0.539 252 T N 1.469 116.059 114.554 0.060 0.000 2.831 252 T HA 0.380 4.727 4.350 -0.005 0.000 0.287 252 T C 0.722 175.454 174.700 0.054 0.000 1.070 252 T CA -0.944 61.184 62.100 0.046 0.000 1.010 252 T CB 1.562 70.453 68.868 0.039 0.000 1.264 252 T HN 0.467 nan 8.240 nan 0.000 0.532 253 K N 0.114 120.539 120.400 0.042 0.000 2.152 253 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 253 K C 2.151 178.797 176.600 0.076 0.000 1.048 253 K CA 1.627 57.945 56.287 0.052 0.000 0.933 253 K CB -0.123 32.398 32.500 0.036 0.000 0.721 253 K HN 0.750 nan 8.250 nan 0.000 0.447 254 E N 1.165 121.405 120.200 0.066 0.000 2.077 254 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 254 E C 1.369 178.025 176.600 0.094 0.000 0.989 254 E CA 1.327 57.769 56.400 0.070 0.000 0.800 254 E CB 0.130 29.862 29.700 0.054 0.000 0.746 254 E HN 0.263 nan 8.360 nan 0.000 0.452 255 D N 0.444 120.907 120.400 0.105 0.000 2.123 255 D HA -0.187 4.450 4.640 -0.005 0.000 0.196 255 D C 2.187 178.613 176.300 0.210 0.000 0.992 255 D CA 1.094 55.178 54.000 0.140 0.000 0.833 255 D CB -0.074 40.807 40.800 0.135 0.000 0.954 255 D HN 0.290 nan 8.370 nan 0.000 0.455 256 L N 0.954 122.313 121.223 0.227 0.000 2.056 256 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 256 L C 2.701 179.772 176.870 0.335 0.000 1.078 256 L CA 0.975 56.040 54.840 0.375 0.000 0.749 256 L CB -0.393 41.846 42.059 0.301 0.000 0.901 256 L HN -0.046 nan 8.230 nan 0.000 0.433 257 A N -0.899 122.042 122.820 0.201 0.000 2.019 257 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 257 A C 2.373 180.008 177.584 0.084 0.000 1.164 257 A CA 1.847 53.965 52.037 0.135 0.000 0.644 257 A CB -0.409 18.648 19.000 0.096 0.000 0.805 257 A HN 0.384 nan 8.150 nan 0.000 0.449 258 S N -1.885 113.871 115.700 0.093 0.000 2.558 258 S HA 0.096 4.563 4.470 -0.005 0.000 0.217 258 S C 0.381 174.981 174.600 -0.000 0.000 0.975 258 S CA -0.443 57.783 58.200 0.043 0.000 0.912 258 S CB -0.350 62.881 63.200 0.051 0.000 0.776 258 S HN 0.579 nan 8.310 nan 0.000 0.526 259 Y N 5.093 125.381 120.300 -0.019 0.000 2.721 259 Y HA 0.113 4.660 4.550 -0.005 0.000 0.329 259 Y C 0.103 175.916 175.900 -0.144 0.000 1.211 259 Y CA -0.336 57.717 58.100 -0.078 0.000 1.512 259 Y CB 0.211 38.600 38.460 -0.118 0.000 1.249 259 Y HN 0.241 nan 8.280 nan 0.000 0.549 260 N N 5.562 123.526 118.700 -1.226 0.000 2.371 260 N HA 0.376 5.113 4.740 -0.005 0.000 0.291 260 N C -1.098 173.990 175.510 -0.702 0.000 1.053 260 N CA -0.668 51.976 53.050 -0.676 0.000 0.870 260 N CB 1.238 39.527 38.487 -0.329 0.000 1.503 260 N HN 0.471 nan 8.380 nan 0.000 0.485 261 V N -0.457 119.302 119.914 -0.259 0.000 3.133 261 V HA 0.546 4.663 4.120 -0.005 0.000 0.305 261 V C 0.040 176.049 176.094 -0.141 0.000 1.084 261 V CA -0.268 61.967 62.300 -0.108 0.000 1.089 261 V CB 0.392 32.162 31.823 -0.088 0.000 1.073 261 V HN 0.619 nan 8.190 nan 0.000 0.477 262 K N 2.395 122.719 120.400 -0.127 0.000 2.507 262 K HA 0.359 4.676 4.320 -0.005 0.000 0.251 262 K C -1.711 174.841 176.600 -0.081 0.000 0.943 262 K CA -0.201 56.053 56.287 -0.055 0.000 0.794 262 K CB 2.022 34.526 32.500 0.006 0.000 1.188 262 K HN 0.829 nan 8.250 nan 0.000 0.428 263 W N 3.203 124.550 121.300 0.079 0.000 2.311 263 W HA 0.265 4.922 4.660 -0.004 0.000 0.310 263 W C 0.595 177.158 176.519 0.075 0.000 1.274 263 W CA -0.310 57.092 57.345 0.096 0.000 1.215 263 W CB 0.719 30.232 29.460 0.088 0.000 1.227 263 W HN 0.250 nan 8.180 nan 0.000 0.523 264 R N 2.125 122.804 120.500 0.298 0.000 2.854 264 R HA 0.411 4.748 4.340 -0.005 0.000 0.271 264 R C -0.502 175.894 176.300 0.160 0.000 0.994 264 R CA -1.411 54.793 56.100 0.174 0.000 0.945 264 R CB 1.938 32.300 30.300 0.102 0.000 1.194 264 R HN 0.289 nan 8.270 nan 0.000 0.476 265 K N 2.982 123.441 120.400 0.098 0.000 2.368 265 K HA 0.168 4.485 4.320 -0.005 0.000 0.282 265 K C -2.052 174.575 176.600 0.045 0.000 1.035 265 K CA -1.374 54.956 56.287 0.071 0.000 0.973 265 K CB 0.503 33.029 32.500 0.044 0.000 0.957 265 K HN 0.298 nan 8.250 nan 0.000 0.474 266 P HA -0.033 nan 4.420 nan 0.000 0.272 266 P C -0.258 177.036 177.300 -0.010 0.000 1.230 266 P CA -0.417 62.690 63.100 0.012 0.000 0.788 266 P CB 0.469 32.187 31.700 0.030 0.000 0.949 267 V N -0.295 119.595 119.914 -0.040 0.000 2.614 267 V HA 0.386 4.503 4.120 -0.005 0.000 0.291 267 V C 0.060 176.139 176.094 -0.025 0.000 1.049 267 V CA -0.359 61.916 62.300 -0.043 0.000 1.038 267 V CB 0.821 32.598 31.823 -0.076 0.000 0.980 267 V HN 0.248 nan 8.190 nan 0.000 0.481 268 V N 4.050 123.957 119.914 -0.013 0.000 2.656 268 V HA 0.956 5.073 4.120 -0.005 0.000 0.307 268 V C 0.628 176.724 176.094 0.004 0.000 1.051 268 V CA 0.489 62.790 62.300 0.002 0.000 0.893 268 V CB 1.359 33.191 31.823 0.014 0.000 0.999 268 V HN 1.371 nan 8.190 nan 0.000 0.426 269 G N 2.306 111.115 108.800 0.015 0.000 2.975 269 G HA2 0.853 4.810 3.960 -0.005 0.000 0.291 269 G HA3 0.853 4.810 3.960 -0.005 0.000 0.291 269 G C -0.881 174.051 174.900 0.053 0.000 1.334 269 G CA -0.039 45.078 45.100 0.028 0.000 0.843 269 G HN 1.039 nan 8.290 nan 0.000 0.548 270 S N -1.874 113.873 115.700 0.079 0.000 2.556 270 S HA 0.702 5.169 4.470 -0.005 0.000 0.271 270 S C -1.922 172.801 174.600 0.205 0.000 1.135 270 S CA -0.727 57.544 58.200 0.118 0.000 0.858 270 S CB 2.244 65.487 63.200 0.071 0.000 1.114 270 S HN 1.295 nan 8.310 nan 0.000 0.468 271 Y N 1.801 122.143 120.300 0.070 0.000 2.307 271 Y HA 0.457 5.004 4.550 -0.005 0.000 0.323 271 Y C 0.163 176.146 175.900 0.139 0.000 1.100 271 Y CA -0.663 57.477 58.100 0.066 0.000 1.140 271 Y CB 1.061 39.544 38.460 0.039 0.000 1.159 271 Y HN 0.979 nan 8.280 nan 0.000 0.436 272 R N 3.968 124.342 120.500 -0.210 0.000 3.416 272 R HA -0.241 4.096 4.340 -0.005 0.000 0.263 272 R C 0.982 177.286 176.300 0.006 0.000 1.053 272 R CA 1.181 57.183 56.100 -0.164 0.000 0.705 272 R CB -1.917 28.201 30.300 -0.303 0.000 1.124 272 R HN 1.514 nan 8.270 nan 0.000 0.444 273 G N -1.900 106.889 108.800 -0.019 0.000 2.213 273 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.236 273 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.236 273 G C -0.089 174.701 174.900 -0.184 0.000 0.991 273 G CA 0.265 45.289 45.100 -0.127 0.000 0.629 273 G HN 0.363 nan 8.290 nan 0.000 0.517 274 Y N 0.807 121.108 120.300 0.002 0.000 2.334 274 Y HA 0.606 5.153 4.550 -0.005 0.000 0.328 274 Y C 0.778 176.695 175.900 0.028 0.000 1.130 274 Y CA -0.534 57.577 58.100 0.018 0.000 1.163 274 Y CB 1.223 39.711 38.460 0.046 0.000 1.207 274 Y HN 0.067 nan 8.280 nan 0.000 0.471 275 K N 3.725 124.214 120.400 0.147 0.000 2.234 275 K HA 0.371 4.688 4.320 -0.005 0.000 0.282 275 K C -1.259 175.393 176.600 0.087 0.000 1.039 275 K CA -0.443 55.897 56.287 0.089 0.000 0.928 275 K CB 0.404 32.927 32.500 0.039 0.000 1.039 275 K HN 0.520 nan 8.250 nan 0.000 0.470 276 I N 6.535 127.147 120.570 0.069 0.000 2.339 276 I HA 0.311 4.478 4.170 -0.005 0.000 0.290 276 I C -0.066 176.062 176.117 0.018 0.000 0.994 276 I CA -0.691 60.632 61.300 0.038 0.000 1.191 276 I CB 1.014 39.029 38.000 0.025 0.000 1.343 276 I HN 0.545 nan 8.210 nan 0.000 0.458 277 I N 5.088 125.665 120.570 0.012 0.000 2.418 277 I HA 0.456 4.623 4.170 -0.005 0.000 0.287 277 I C 0.243 176.360 176.117 -0.001 0.000 1.008 277 I CA -0.027 61.281 61.300 0.014 0.000 1.104 277 I CB 1.896 39.918 38.000 0.035 0.000 1.264 277 I HN 0.578 nan 8.210 nan 0.000 0.438 278 S N 5.128 120.815 115.700 -0.021 0.000 2.776 278 S HA 0.645 5.112 4.470 -0.005 0.000 0.292 278 S C -1.081 173.468 174.600 -0.084 0.000 1.187 278 S CA -0.667 57.504 58.200 -0.047 0.000 0.834 278 S CB 1.565 64.728 63.200 -0.062 0.000 1.199 278 S HN 0.472 nan 8.310 nan 0.000 0.514 279 M N 2.996 122.509 119.600 -0.145 0.000 2.185 279 M HA 0.466 4.943 4.480 -0.005 0.000 0.357 279 M C 0.039 176.177 176.300 -0.272 0.000 1.260 279 M CA -0.015 55.135 55.300 -0.251 0.000 1.124 279 M CB 0.700 33.021 32.600 -0.465 0.000 1.600 279 M HN 0.641 nan 8.290 nan 0.000 0.467 280 S N 4.829 120.389 115.700 -0.233 0.000 2.686 280 S HA 0.724 5.191 4.470 -0.005 0.000 0.270 280 S C -2.645 171.819 174.600 -0.226 0.000 1.194 280 S CA -1.350 56.739 58.200 -0.186 0.000 0.990 280 S CB -0.026 63.114 63.200 -0.101 0.000 1.029 280 S HN 0.571 nan 8.310 nan 0.000 0.560 281 P HA 0.108 nan 4.420 nan 0.000 0.264 281 P C -1.886 175.380 177.300 -0.057 0.000 1.179 281 P CA -0.785 62.255 63.100 -0.100 0.000 0.763 281 P CB -0.001 31.674 31.700 -0.043 0.000 0.806 282 P HA 0.023 nan 4.420 nan 0.000 0.255 282 P C 0.056 177.347 177.300 -0.015 0.000 1.301 282 P CA 0.573 63.703 63.100 0.051 0.000 0.817 282 P CB 0.386 32.186 31.700 0.166 0.000 1.259 283 S N 0.336 115.859 115.700 -0.294 0.000 2.585 283 S HA 0.305 4.772 4.470 -0.005 0.000 0.277 283 S C 1.359 175.829 174.600 -0.217 0.000 1.241 283 S CA -0.286 57.723 58.200 -0.318 0.000 1.041 283 S CB 0.716 63.497 63.200 -0.699 0.000 0.987 283 S HN 0.128 nan 8.310 nan 0.000 0.512 284 S N 3.065 118.687 115.700 -0.131 0.000 2.548 284 S HA 0.149 4.616 4.470 -0.005 0.000 0.215 284 S C 1.734 176.220 174.600 -0.190 0.000 0.976 284 S CA 0.354 58.464 58.200 -0.150 0.000 0.908 284 S CB -0.293 62.925 63.200 0.030 0.000 0.781 284 S HN 0.804 nan 8.310 nan 0.000 0.519 285 G N 2.026 110.733 108.800 -0.155 0.000 2.414 285 G HA2 0.095 4.053 3.960 -0.005 0.000 0.215 285 G HA3 0.095 4.053 3.960 -0.005 0.000 0.215 285 G C 1.399 176.217 174.900 -0.136 0.000 1.188 285 G CA 0.521 45.556 45.100 -0.108 0.000 0.783 285 G HN 0.599 nan 8.290 nan 0.000 0.537 286 G N 0.099 108.793 108.800 -0.177 0.000 2.418 286 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.217 286 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.217 286 G C 1.846 176.649 174.900 -0.162 0.000 1.158 286 G CA 1.762 46.773 45.100 -0.148 0.000 0.771 286 G HN 0.381 nan 8.290 nan 0.000 0.545 287 T N 0.452 114.860 114.554 -0.244 0.000 2.674 287 T HA -0.105 4.242 4.350 -0.005 0.000 0.265 287 T C 2.133 176.663 174.700 -0.284 0.000 1.039 287 T CA 1.397 63.320 62.100 -0.296 0.000 1.150 287 T CB -0.350 68.257 68.868 -0.436 0.000 0.864 287 T HN 0.374 nan 8.240 nan 0.000 0.427 288 H N 0.505 119.506 119.070 -0.115 0.000 2.428 288 H HA 0.099 4.652 4.556 -0.005 0.000 0.296 288 H C 2.273 177.531 175.328 -0.117 0.000 1.062 288 H CA 0.748 56.713 56.048 -0.137 0.000 1.350 288 H CB -0.660 28.950 29.762 -0.253 0.000 1.403 288 H HN 0.212 nan 8.280 nan 0.000 0.533 289 L N 1.032 122.240 121.223 -0.025 0.000 1.989 289 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 289 L C 2.234 179.063 176.870 -0.069 0.000 1.071 289 L CA 1.517 56.326 54.840 -0.051 0.000 0.749 289 L CB -0.779 41.241 42.059 -0.065 0.000 0.890 289 L HN 0.086 nan 8.230 nan 0.000 0.431 290 I N -0.805 119.726 120.570 -0.064 0.000 2.252 290 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 290 I C 2.655 178.755 176.117 -0.027 0.000 1.102 290 I CA 1.548 62.819 61.300 -0.050 0.000 1.385 290 I CB -0.395 37.581 38.000 -0.039 0.000 1.064 290 I HN 0.519 nan 8.210 nan 0.000 0.414 291 Q N 1.387 121.182 119.800 -0.007 0.000 2.030 291 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 291 Q C 2.356 178.355 176.000 -0.000 0.000 0.986 291 Q CA 1.972 57.791 55.803 0.026 0.000 0.843 291 Q CB -0.069 28.725 28.738 0.094 0.000 0.904 291 Q HN 0.492 nan 8.270 nan 0.000 0.420 292 I N 0.613 121.178 120.570 -0.008 0.000 2.179 292 I HA -0.312 3.855 4.170 -0.005 0.000 0.242 292 I C 2.313 178.394 176.117 -0.059 0.000 1.088 292 I CA 0.902 62.188 61.300 -0.024 0.000 1.357 292 I CB -0.241 37.751 38.000 -0.013 0.000 1.051 292 I HN 0.260 nan 8.210 nan 0.000 0.409 293 L N 0.488 121.632 121.223 -0.131 0.000 2.079 293 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 293 L C 2.295 179.154 176.870 -0.017 0.000 1.081 293 L CA 1.222 55.906 54.840 -0.260 0.000 0.752 293 L CB -0.779 40.989 42.059 -0.485 0.000 0.896 293 L HN 0.346 nan 8.230 nan 0.000 0.433 294 N N -0.336 118.374 118.700 0.016 0.000 2.120 294 N HA -0.144 4.593 4.740 -0.005 0.000 0.188 294 N C 1.850 177.376 175.510 0.026 0.000 1.024 294 N CA 1.222 54.304 53.050 0.054 0.000 0.852 294 N CB -0.407 38.096 38.487 0.027 0.000 1.003 294 N HN 0.115 nan 8.380 nan 0.000 0.424 295 V N 1.396 121.317 119.914 0.012 0.000 2.307 295 V HA -0.178 3.939 4.120 -0.005 0.000 0.245 295 V C 2.267 178.389 176.094 0.045 0.000 1.045 295 V CA 1.363 63.682 62.300 0.031 0.000 1.024 295 V CB -0.459 31.389 31.823 0.042 0.000 0.651 295 V HN 0.252 nan 8.190 nan 0.000 0.449 296 M N -0.337 119.309 119.600 0.077 0.000 2.202 296 M HA -0.231 4.246 4.480 -0.005 0.000 0.262 296 M C 2.188 178.566 176.300 0.130 0.000 1.063 296 M CA 1.818 57.193 55.300 0.124 0.000 1.097 296 M CB -0.546 32.134 32.600 0.132 0.000 1.382 296 M HN 0.367 nan 8.290 nan 0.000 0.413 297 E N 0.601 120.913 120.200 0.187 0.000 2.267 297 E HA -0.200 4.147 4.350 -0.005 0.000 0.197 297 E C 1.385 177.882 176.600 -0.172 0.000 0.998 297 E CA 0.840 57.258 56.400 0.031 0.000 0.830 297 E CB 0.016 29.753 29.700 0.063 0.000 0.751 297 E HN 0.530 nan 8.360 nan 0.000 0.491 298 N N 0.010 118.498 118.700 -0.353 0.000 2.459 298 N HA -0.042 4.695 4.740 -0.005 0.000 0.181 298 N C 0.050 175.202 175.510 -0.596 0.000 1.046 298 N CA 0.656 53.269 53.050 -0.729 0.000 0.904 298 N CB 0.289 37.764 38.487 -1.686 0.000 0.964 298 N HN 0.061 nan 8.380 nan 0.000 0.444 299 A N 0.591 123.258 122.820 -0.256 0.000 2.306 299 A HA 0.256 4.573 4.320 -0.005 0.000 0.330 299 A C -0.530 177.050 177.584 -0.008 0.000 1.146 299 A CA -0.559 51.478 52.037 0.000 0.000 0.827 299 A CB 1.056 20.157 19.000 0.168 0.000 1.178 299 A HN -0.032 nan 8.150 nan 0.000 0.490 300 D N 2.376 122.787 120.400 0.018 0.000 2.522 300 D HA 0.279 4.916 4.640 -0.005 0.000 0.218 300 D C 0.905 177.223 176.300 0.030 0.000 1.149 300 D CA -0.155 53.849 54.000 0.005 0.000 0.981 300 D CB -0.254 40.547 40.800 0.002 0.000 1.041 300 D HN 0.419 nan 8.370 nan 0.000 0.518 301 L N 1.962 123.209 121.223 0.040 0.000 2.083 301 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 301 L C 2.486 179.384 176.870 0.047 0.000 1.083 301 L CA 1.261 56.136 54.840 0.057 0.000 0.752 301 L CB -0.669 41.441 42.059 0.085 0.000 0.899 301 L HN 0.380 nan 8.230 nan 0.000 0.433 302 S N 0.470 116.192 115.700 0.036 0.000 2.419 302 S HA -0.198 4.269 4.470 -0.005 0.000 0.235 302 S C 2.170 176.789 174.600 0.031 0.000 1.019 302 S CA 0.913 59.134 58.200 0.035 0.000 0.982 302 S CB -0.295 62.918 63.200 0.022 0.000 0.789 302 S HN 0.368 nan 8.310 nan 0.000 0.490 303 A N 1.831 124.666 122.820 0.026 0.000 1.883 303 A HA 0.078 4.395 4.320 -0.005 0.000 0.217 303 A C 2.336 179.936 177.584 0.026 0.000 1.186 303 A CA 1.698 53.749 52.037 0.024 0.000 0.624 303 A CB -0.723 18.290 19.000 0.023 0.000 0.822 303 A HN 0.607 nan 8.150 nan 0.000 0.444 304 L N -2.133 119.107 121.223 0.028 0.000 2.463 304 L HA 0.327 4.664 4.340 -0.005 0.000 0.219 304 L C 1.330 178.216 176.870 0.027 0.000 1.088 304 L CA 0.340 55.194 54.840 0.023 0.000 0.849 304 L CB -0.590 41.479 42.059 0.017 0.000 1.012 304 L HN 0.692 nan 8.230 nan 0.000 0.468 305 G N -0.378 108.445 108.800 0.040 0.000 2.728 305 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.294 305 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.294 305 G C -0.688 174.254 174.900 0.070 0.000 1.342 305 G CA -0.375 44.765 45.100 0.068 0.000 0.866 305 G HN 0.091 nan 8.290 nan 0.000 0.534 306 Y N 1.403 121.714 120.300 0.019 0.000 2.810 306 Y HA 0.316 4.863 4.550 -0.005 0.000 0.332 306 Y C 1.684 177.595 175.900 0.017 0.000 1.243 306 Y CA 2.011 60.121 58.100 0.018 0.000 1.537 306 Y CB 0.382 38.849 38.460 0.012 0.000 1.265 306 Y HN 2.518 nan 8.280 nan 0.000 0.572 307 G N 3.199 111.416 108.800 -0.972 0.000 2.159 307 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.256 307 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.256 307 G C 0.143 174.870 174.900 -0.289 0.000 0.977 307 G CA -0.023 44.618 45.100 -0.765 0.000 0.652 307 G HN 1.352 nan 8.290 nan 0.000 0.531 308 A N 0.651 123.360 122.820 -0.184 0.000 2.450 308 A HA 0.692 5.009 4.320 -0.005 0.000 0.255 308 A C 1.756 179.300 177.584 -0.067 0.000 1.096 308 A CA 1.176 53.163 52.037 -0.084 0.000 0.778 308 A CB 0.398 19.374 19.000 -0.041 0.000 1.031 308 A HN 1.679 nan 8.150 nan 0.000 0.494 309 S N 2.710 118.383 115.700 -0.046 0.000 2.400 309 S HA -0.197 4.270 4.470 -0.005 0.000 0.232 309 S C 1.523 176.131 174.600 0.012 0.000 1.025 309 S CA 1.527 59.712 58.200 -0.025 0.000 0.993 309 S CB -0.332 62.850 63.200 -0.030 0.000 0.808 309 S HN 0.756 nan 8.310 nan 0.000 0.478 310 K N 1.270 121.677 120.400 0.011 0.000 2.097 310 K HA -0.014 4.303 4.320 -0.005 0.000 0.206 310 K C 1.734 178.390 176.600 0.093 0.000 1.049 310 K CA 1.358 57.676 56.287 0.052 0.000 0.933 310 K CB -0.339 32.181 32.500 0.033 0.000 0.717 310 K HN 0.359 nan 8.250 nan 0.000 0.442 311 N N 1.046 119.773 118.700 0.045 0.000 2.250 311 N HA -0.031 4.706 4.740 -0.005 0.000 0.181 311 N C 1.839 177.367 175.510 0.029 0.000 1.017 311 N CA 0.825 53.899 53.050 0.041 0.000 0.866 311 N CB -0.117 38.373 38.487 0.006 0.000 0.985 311 N HN 0.132 nan 8.380 nan 0.000 0.429 312 I N 0.597 121.171 120.570 0.006 0.000 2.226 312 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 312 I C 2.426 178.567 176.117 0.041 0.000 1.100 312 I CA 1.057 62.355 61.300 -0.002 0.000 1.374 312 I CB -0.374 37.608 38.000 -0.030 0.000 1.057 312 I HN 0.328 nan 8.210 nan 0.000 0.413 313 H N 1.586 120.643 119.070 -0.022 0.000 2.319 313 H HA -0.199 4.354 4.556 -0.005 0.000 0.297 313 H C 2.317 177.643 175.328 -0.003 0.000 1.097 313 H CA 1.973 58.011 56.048 -0.017 0.000 1.285 313 H CB 0.177 29.926 29.762 -0.023 0.000 1.368 313 H HN 0.146 nan 8.280 nan 0.000 0.495 314 I N 1.407 121.904 120.570 -0.122 0.000 2.179 314 I HA -0.209 3.958 4.170 -0.005 0.000 0.242 314 I C 3.058 179.127 176.117 -0.079 0.000 1.088 314 I CA 1.180 62.398 61.300 -0.138 0.000 1.357 314 I CB -1.684 36.356 38.000 0.067 0.000 1.051 314 I HN 0.311 nan 8.210 nan 0.000 0.409 315 A N 0.958 123.762 122.820 -0.027 0.000 1.877 315 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 315 A C 2.574 180.140 177.584 -0.030 0.000 1.186 315 A CA 2.114 54.143 52.037 -0.014 0.000 0.620 315 A CB -0.841 18.159 19.000 -0.001 0.000 0.822 315 A HN 0.415 nan 8.150 nan 0.000 0.443 316 A N -0.685 122.108 122.820 -0.046 0.000 1.933 316 A HA -0.115 4.202 4.320 -0.005 0.000 0.218 316 A C 1.927 179.475 177.584 -0.061 0.000 1.175 316 A CA 1.699 53.712 52.037 -0.040 0.000 0.628 316 A CB -0.359 18.625 19.000 -0.027 0.000 0.814 316 A HN 0.433 nan 8.150 nan 0.000 0.444 317 E N -0.049 120.071 120.200 -0.134 0.000 2.152 317 E HA -0.020 4.327 4.350 -0.005 0.000 0.192 317 E C 2.297 178.849 176.600 -0.081 0.000 0.983 317 E CA 1.069 57.386 56.400 -0.138 0.000 0.818 317 E CB -0.599 28.937 29.700 -0.274 0.000 0.758 317 E HN 0.562 nan 8.360 nan 0.000 0.467 318 A N 1.041 123.822 122.820 -0.065 0.000 1.877 318 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 318 A C 2.308 179.896 177.584 0.007 0.000 1.186 318 A CA 1.598 53.618 52.037 -0.028 0.000 0.620 318 A CB -0.520 18.475 19.000 -0.008 0.000 0.822 318 A HN 0.168 nan 8.150 nan 0.000 0.443 319 M N -1.308 118.315 119.600 0.037 0.000 2.080 319 M HA -0.203 4.274 4.480 -0.005 0.000 0.260 319 M C 2.419 178.824 176.300 0.175 0.000 1.068 319 M CA 2.081 57.464 55.300 0.138 0.000 1.109 319 M CB -0.346 32.322 32.600 0.113 0.000 1.342 319 M HN 0.482 nan 8.290 nan 0.000 0.405 320 R N 0.144 120.683 120.500 0.065 0.000 2.080 320 R HA -0.256 4.081 4.340 -0.005 0.000 0.236 320 R C 2.243 178.580 176.300 0.063 0.000 1.137 320 R CA 2.234 58.362 56.100 0.046 0.000 0.943 320 R CB -0.260 30.040 30.300 0.000 0.000 0.846 320 R HN 0.282 nan 8.270 nan 0.000 0.431 321 Q N 0.067 119.885 119.800 0.030 0.000 2.079 321 Q HA -0.068 4.269 4.340 -0.005 0.000 0.200 321 Q C 1.798 177.815 176.000 0.030 0.000 0.974 321 Q CA 2.073 57.892 55.803 0.026 0.000 0.840 321 Q CB -0.259 28.468 28.738 -0.018 0.000 0.898 321 Q HN 0.439 nan 8.270 nan 0.000 0.430 322 A N -0.683 122.134 122.820 -0.005 0.000 1.877 322 A HA -0.187 4.131 4.320 -0.005 0.000 0.216 322 A C 1.870 179.233 177.584 -0.368 0.000 1.186 322 A CA 1.588 53.538 52.037 -0.145 0.000 0.620 322 A CB -1.058 17.839 19.000 -0.170 0.000 0.822 322 A HN 0.562 nan 8.150 nan 0.000 0.443 323 Y N -0.105 120.059 120.300 -0.227 0.000 2.293 323 Y HA -0.041 4.506 4.550 -0.005 0.000 0.291 323 Y C 2.865 178.695 175.900 -0.116 0.000 1.137 323 Y CA 0.784 58.758 58.100 -0.209 0.000 1.202 323 Y CB -0.426 37.958 38.460 -0.127 0.000 0.990 323 Y HN 0.342 nan 8.280 nan 0.000 0.537 324 A N 0.273 123.143 122.820 0.084 0.000 1.877 324 A HA -0.215 4.102 4.320 -0.005 0.000 0.216 324 A C 1.894 179.525 177.584 0.079 0.000 1.186 324 A CA 2.113 54.192 52.037 0.069 0.000 0.620 324 A CB -0.755 18.289 19.000 0.073 0.000 0.822 324 A HN 0.342 nan 8.150 nan 0.000 0.443 325 D N -0.776 119.687 120.400 0.105 0.000 2.104 325 D HA -0.178 4.459 4.640 -0.005 0.000 0.194 325 D C 2.038 178.468 176.300 0.217 0.000 0.994 325 D CA 1.419 55.571 54.000 0.253 0.000 0.830 325 D CB -0.410 40.549 40.800 0.264 0.000 0.959 325 D HN 0.524 nan 8.370 nan 0.000 0.452 326 R N 0.781 121.279 120.500 -0.004 0.000 2.103 326 R HA -0.166 4.171 4.340 -0.005 0.000 0.242 326 R C 2.153 178.490 176.300 0.062 0.000 1.142 326 R CA 1.877 58.004 56.100 0.045 0.000 0.960 326 R CB -0.167 30.003 30.300 -0.217 0.000 0.858 326 R HN 0.251 nan 8.270 nan 0.000 0.439 327 S N -0.960 114.756 115.700 0.026 0.000 2.442 327 S HA -0.054 4.413 4.470 -0.005 0.000 0.236 327 S C 1.742 176.309 174.600 -0.054 0.000 1.007 327 S CA 1.222 59.424 58.200 0.004 0.000 0.965 327 S CB 0.207 63.412 63.200 0.007 0.000 0.773 327 S HN 0.194 nan 8.310 nan 0.000 0.504 328 V N -0.838 119.000 119.914 -0.126 0.000 2.908 328 V HA 0.232 4.349 4.120 -0.005 0.000 0.240 328 V C 1.484 177.340 176.094 -0.396 0.000 1.117 328 V CA 0.610 62.698 62.300 -0.355 0.000 1.133 328 V CB -0.525 30.903 31.823 -0.660 0.000 0.857 328 V HN 0.483 nan 8.190 nan 0.000 0.478 329 Y N -1.631 118.681 120.300 0.019 0.000 2.458 329 Y HA 0.398 4.946 4.550 -0.005 0.000 0.254 329 Y C 1.039 176.950 175.900 0.018 0.000 1.120 329 Y CA -0.042 58.063 58.100 0.009 0.000 1.282 329 Y CB 0.373 38.829 38.460 -0.006 0.000 1.109 329 Y HN 0.092 nan 8.280 nan 0.000 0.526 330 M N 0.281 119.969 119.600 0.146 0.000 2.336 330 M HA 0.588 5.065 4.480 -0.005 0.000 0.342 330 M C 0.288 176.629 176.300 0.067 0.000 1.128 330 M CA -0.075 55.288 55.300 0.105 0.000 1.016 330 M CB 1.308 33.988 32.600 0.133 0.000 1.665 330 M HN 0.299 nan 8.290 nan 0.000 0.445 331 G N 1.424 110.259 108.800 0.058 0.000 2.489 331 G HA2 0.182 4.139 3.960 -0.005 0.000 0.305 331 G HA3 0.182 4.139 3.960 -0.005 0.000 0.305 331 G C -1.764 173.177 174.900 0.068 0.000 1.311 331 G CA -0.617 44.517 45.100 0.058 0.000 0.813 331 G HN 0.495 nan 8.290 nan 0.000 0.480 332 D N 0.691 121.146 120.400 0.092 0.000 2.363 332 D HA 0.393 5.030 4.640 -0.005 0.000 0.263 332 D C 1.480 177.880 176.300 0.167 0.000 1.258 332 D CA 0.538 54.622 54.000 0.140 0.000 0.907 332 D CB 1.209 42.121 40.800 0.187 0.000 1.107 332 D HN 0.608 nan 8.370 nan 0.000 0.495 333 A N 4.183 127.066 122.820 0.104 0.000 2.172 333 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 333 A C 1.576 179.191 177.584 0.053 0.000 1.154 333 A CA 0.743 52.821 52.037 0.068 0.000 0.701 333 A CB -0.004 19.013 19.000 0.028 0.000 0.789 333 A HN 0.523 nan 8.150 nan 0.000 0.465 334 D N -1.325 119.121 120.400 0.077 0.000 2.310 334 D HA -0.032 4.605 4.640 -0.005 0.000 0.212 334 D C 0.835 176.976 176.300 -0.264 0.000 0.965 334 D CA 1.005 54.962 54.000 -0.071 0.000 0.879 334 D CB -0.148 40.612 40.800 -0.067 0.000 0.921 334 D HN 0.575 nan 8.370 nan 0.000 0.510 335 F N -0.557 119.400 119.950 0.012 0.000 2.711 335 F HA 0.113 4.637 4.527 -0.004 0.000 0.296 335 F C 0.774 176.582 175.800 0.014 0.000 1.096 335 F CA -0.226 57.782 58.000 0.013 0.000 1.280 335 F CB 0.786 39.796 39.000 0.017 0.000 1.060 335 F HN -0.260 nan 8.300 nan 0.000 0.608 336 V N -3.050 116.967 119.914 0.172 0.000 3.130 336 V HA 0.584 4.701 4.120 -0.005 0.000 0.310 336 V C -0.158 175.978 176.094 0.069 0.000 1.158 336 V CA -1.243 61.121 62.300 0.106 0.000 1.029 336 V CB 1.426 33.311 31.823 0.103 0.000 1.057 336 V HN -0.136 nan 8.190 nan 0.000 0.436 337 S N 1.285 117.018 115.700 0.055 0.000 2.448 337 S HA 0.556 5.023 4.470 -0.005 0.000 0.279 337 S C -0.433 174.201 174.600 0.057 0.000 1.195 337 S CA -0.276 57.950 58.200 0.043 0.000 1.051 337 S CB -0.010 63.212 63.200 0.037 0.000 0.948 337 S HN 0.872 nan 8.310 nan 0.000 0.493 338 V N 9.131 129.068 119.914 0.038 0.000 2.357 338 V HA 0.412 4.529 4.120 -0.005 0.000 0.284 338 V C -1.873 174.216 176.094 -0.009 0.000 1.018 338 V CA -1.663 60.659 62.300 0.036 0.000 0.841 338 V CB 1.627 33.464 31.823 0.023 0.000 0.991 338 V HN 0.749 nan 8.190 nan 0.000 0.437 339 P HA 0.159 nan 4.420 nan 0.000 0.220 339 P C 0.982 178.209 177.300 -0.121 0.000 1.806 339 P CA 0.008 63.045 63.100 -0.105 0.000 0.976 339 P CB 0.821 32.397 31.700 -0.206 0.000 1.952 340 V N 0.869 120.731 119.914 -0.086 0.000 2.287 340 V HA -0.238 3.880 4.120 -0.005 0.000 0.248 340 V C 2.067 178.109 176.094 -0.087 0.000 1.053 340 V CA 2.112 64.355 62.300 -0.094 0.000 1.027 340 V CB -0.798 30.977 31.823 -0.080 0.000 0.646 340 V HN 0.268 nan 8.190 nan 0.000 0.447 341 D N -0.147 120.210 120.400 -0.073 0.000 2.144 341 D HA -0.141 4.496 4.640 -0.005 0.000 0.199 341 D C 2.259 178.519 176.300 -0.066 0.000 0.984 341 D CA 1.165 55.130 54.000 -0.058 0.000 0.834 341 D CB -0.172 40.600 40.800 -0.046 0.000 0.955 341 D HN 0.458 nan 8.370 nan 0.000 0.465 342 K N 0.101 120.433 120.400 -0.113 0.000 2.062 342 K HA 0.010 4.327 4.320 -0.005 0.000 0.205 342 K C 2.276 178.781 176.600 -0.158 0.000 1.051 342 K CA 0.419 56.606 56.287 -0.166 0.000 0.941 342 K CB -0.059 32.277 32.500 -0.273 0.000 0.719 342 K HN 0.114 nan 8.250 nan 0.000 0.440 343 L N 1.135 122.272 121.223 -0.142 0.000 2.131 343 L HA -0.111 4.226 4.340 -0.005 0.000 0.210 343 L C 2.168 179.096 176.870 0.097 0.000 1.092 343 L CA 0.947 55.789 54.840 0.003 0.000 0.759 343 L CB -0.336 41.697 42.059 -0.044 0.000 0.903 343 L HN 0.290 nan 8.230 nan 0.000 0.435 344 I N -4.394 116.188 120.570 0.020 0.000 3.956 344 I HA 0.143 4.310 4.170 -0.005 0.000 0.333 344 I C 0.750 176.892 176.117 0.041 0.000 1.302 344 I CA -0.308 61.006 61.300 0.023 0.000 1.122 344 I CB -0.215 37.774 38.000 -0.018 0.000 1.013 344 I HN 0.065 nan 8.210 nan 0.000 0.405 345 N N 3.142 121.877 118.700 0.059 0.000 2.483 345 N HA 0.020 4.757 4.740 -0.005 0.000 0.264 345 N C 0.621 176.181 175.510 0.083 0.000 1.197 345 N CA 0.458 53.543 53.050 0.059 0.000 0.927 345 N CB 1.100 39.619 38.487 0.052 0.000 1.065 345 N HN 0.288 nan 8.380 nan 0.000 0.461 346 K N 2.430 122.860 120.400 0.050 0.000 2.362 346 K HA -0.055 4.262 4.320 -0.005 0.000 0.200 346 K C 1.472 178.098 176.600 0.043 0.000 1.046 346 K CA 0.996 57.306 56.287 0.037 0.000 0.952 346 K CB 0.102 32.614 32.500 0.018 0.000 0.753 346 K HN 0.605 nan 8.250 nan 0.000 0.466 347 A N 0.530 123.388 122.820 0.063 0.000 1.929 347 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 347 A C 1.967 179.623 177.584 0.120 0.000 1.176 347 A CA 0.958 53.038 52.037 0.072 0.000 0.628 347 A CB -0.533 18.504 19.000 0.063 0.000 0.816 347 A HN 0.373 nan 8.150 nan 0.000 0.444 348 Y N 0.851 121.151 120.300 0.001 0.000 2.200 348 Y HA -0.042 4.505 4.550 -0.005 0.000 0.290 348 Y C 2.596 178.508 175.900 0.021 0.000 1.137 348 Y CA 0.939 59.039 58.100 0.000 0.000 1.163 348 Y CB -0.743 37.702 38.460 -0.024 0.000 0.988 348 Y HN 0.289 nan 8.280 nan 0.000 0.518 349 A N 0.253 123.025 122.820 -0.079 0.000 1.933 349 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 349 A C 2.194 179.747 177.584 -0.052 0.000 1.175 349 A CA 2.036 53.990 52.037 -0.139 0.000 0.628 349 A CB -0.689 18.284 19.000 -0.045 0.000 0.814 349 A HN 0.415 nan 8.150 nan 0.000 0.444 350 K N 0.436 120.836 120.400 -0.001 0.000 2.057 350 K HA -0.091 4.227 4.320 -0.005 0.000 0.206 350 K C 1.806 178.462 176.600 0.093 0.000 1.050 350 K CA 1.944 58.265 56.287 0.057 0.000 0.935 350 K CB -0.290 32.232 32.500 0.037 0.000 0.715 350 K HN 0.483 nan 8.250 nan 0.000 0.439 351 K N 0.169 120.592 120.400 0.038 0.000 2.057 351 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 351 K C 2.125 178.712 176.600 -0.022 0.000 1.049 351 K CA 1.823 58.128 56.287 0.030 0.000 0.931 351 K CB -0.299 32.241 32.500 0.066 0.000 0.714 351 K HN 0.161 nan 8.250 nan 0.000 0.440 352 I N 0.336 120.828 120.570 -0.131 0.000 2.142 352 I HA -0.288 3.879 4.170 -0.005 0.000 0.240 352 I C 2.283 178.384 176.117 -0.025 0.000 1.078 352 I CA 1.200 62.417 61.300 -0.138 0.000 1.343 352 I CB -0.342 37.502 38.000 -0.260 0.000 1.046 352 I HN 0.053 nan 8.210 nan 0.000 0.405 353 F N 2.310 122.196 119.950 -0.106 0.000 2.091 353 F HA -0.313 4.211 4.527 -0.005 0.000 0.299 353 F C 2.145 177.921 175.800 -0.041 0.000 1.103 353 F CA 1.992 59.953 58.000 -0.065 0.000 1.228 353 F CB -0.417 38.556 39.000 -0.044 0.000 0.984 353 F HN 0.107 nan 8.300 nan 0.000 0.477 354 D N -0.488 119.931 120.400 0.032 0.000 2.182 354 D HA -0.172 4.466 4.640 -0.005 0.000 0.201 354 D C 2.403 178.635 176.300 -0.114 0.000 0.986 354 D CA 2.037 56.006 54.000 -0.053 0.000 0.847 354 D CB -0.792 40.036 40.800 0.047 0.000 0.942 354 D HN 0.483 nan 8.370 nan 0.000 0.467 355 T N -1.647 112.853 114.554 -0.089 0.000 3.085 355 T HA 0.041 4.388 4.350 -0.005 0.000 0.263 355 T C 1.142 175.781 174.700 -0.101 0.000 1.127 355 T CA -0.087 61.969 62.100 -0.072 0.000 1.103 355 T CB -0.217 68.627 68.868 -0.039 0.000 0.921 355 T HN 0.021 nan 8.240 nan 0.000 0.510 356 I N 2.941 123.405 120.570 -0.177 0.000 2.436 356 I HA 0.181 4.348 4.170 -0.005 0.000 0.289 356 I C 0.029 176.058 176.117 -0.148 0.000 1.083 356 I CA -0.536 60.655 61.300 -0.181 0.000 1.372 356 I CB 0.633 38.464 38.000 -0.282 0.000 1.408 356 I HN 0.145 nan 8.210 nan 0.000 0.516 357 Q N 8.059 127.838 119.800 -0.035 0.000 2.243 357 Q HA 0.398 4.735 4.340 -0.005 0.000 0.252 357 Q C -2.252 173.775 176.000 0.045 0.000 0.909 357 Q CA -2.232 53.560 55.803 -0.018 0.000 0.922 357 Q CB 0.847 29.578 28.738 -0.012 0.000 1.215 357 Q HN 0.291 nan 8.270 nan 0.000 0.427 358 P HA -0.009 nan 4.420 nan 0.000 0.266 358 P C -0.344 176.874 177.300 -0.136 0.000 1.195 358 P CA 0.259 63.337 63.100 -0.036 0.000 0.768 358 P CB 0.475 32.149 31.700 -0.044 0.000 0.838 359 D N -1.873 118.328 120.400 -0.331 0.000 3.046 359 D HA -0.154 4.483 4.640 -0.005 0.000 0.210 359 D C 0.080 176.219 176.300 -0.268 0.000 1.124 359 D CA 1.827 55.632 54.000 -0.325 0.000 0.986 359 D CB -1.479 39.224 40.800 -0.162 0.000 1.118 359 D HN 0.490 nan 8.370 nan 0.000 0.416 360 T N -0.947 113.476 114.554 -0.218 0.000 2.933 360 T HA 0.547 4.894 4.350 -0.005 0.000 0.305 360 T C -0.269 174.492 174.700 0.102 0.000 1.092 360 T CA -0.324 61.742 62.100 -0.058 0.000 1.008 360 T CB 1.801 70.651 68.868 -0.030 0.000 1.102 360 T HN 0.096 nan 8.240 nan 0.000 0.469 361 V N 2.606 122.569 119.914 0.082 0.000 3.083 361 V HA 0.706 4.823 4.120 -0.005 0.000 0.306 361 V C 0.242 176.365 176.094 0.048 0.000 1.077 361 V CA -0.312 62.047 62.300 0.097 0.000 1.073 361 V CB 0.961 32.819 31.823 0.059 0.000 1.081 361 V HN 0.920 nan 8.190 nan 0.000 0.474 362 T N 4.796 119.368 114.554 0.030 0.000 2.733 362 T HA 0.446 4.793 4.350 -0.005 0.000 0.294 362 T C -2.513 172.193 174.700 0.010 0.000 0.956 362 T CA -0.773 61.335 62.100 0.013 0.000 0.987 362 T CB 0.981 69.851 68.868 0.005 0.000 0.920 362 T HN 0.735 nan 8.240 nan 0.000 0.470 363 P HA 0.127 nan 4.420 nan 0.000 0.266 363 P C 0.706 178.009 177.300 0.004 0.000 1.195 363 P CA 0.021 63.123 63.100 0.004 0.000 0.768 363 P CB 0.488 32.190 31.700 0.003 0.000 0.838 364 S N 1.468 117.168 115.700 0.001 0.000 2.402 364 S HA -0.181 4.287 4.470 -0.005 0.000 0.233 364 S C 1.835 176.440 174.600 0.008 0.000 1.030 364 S CA 1.922 60.124 58.200 0.003 0.000 1.003 364 S CB -0.858 62.340 63.200 -0.005 0.000 0.813 364 S HN 0.705 nan 8.310 nan 0.000 0.477 365 S N 1.271 116.974 115.700 0.006 0.000 2.442 365 S HA -0.084 4.383 4.470 -0.005 0.000 0.236 365 S C 1.515 176.123 174.600 0.013 0.000 1.007 365 S CA 0.682 58.887 58.200 0.008 0.000 0.965 365 S CB -0.331 62.872 63.200 0.005 0.000 0.773 365 S HN 0.569 nan 8.310 nan 0.000 0.504 366 Q N -0.095 119.714 119.800 0.014 0.000 2.392 366 Q HA 0.322 4.659 4.340 -0.005 0.000 0.203 366 Q C -0.197 175.818 176.000 0.025 0.000 0.917 366 Q CA -0.117 55.697 55.803 0.018 0.000 0.939 366 Q CB 0.253 28.999 28.738 0.014 0.000 1.063 366 Q HN 0.476 nan 8.270 nan 0.000 0.516 367 I N 2.061 122.647 120.570 0.027 0.000 2.575 367 I HA 0.062 4.229 4.170 -0.005 0.000 0.285 367 I C 0.108 176.256 176.117 0.051 0.000 1.085 367 I CA 0.049 61.371 61.300 0.037 0.000 1.403 367 I CB 0.758 38.778 38.000 0.035 0.000 1.409 367 I HN -0.082 nan 8.210 nan 0.000 0.557 368 K N 7.012 127.454 120.400 0.069 0.000 2.367 368 K HA 0.422 4.739 4.320 -0.005 0.000 0.263 368 K C -2.512 174.162 176.600 0.123 0.000 1.000 368 K CA -2.081 54.260 56.287 0.090 0.000 0.891 368 K CB 1.125 33.685 32.500 0.101 0.000 1.117 368 K HN 0.181 nan 8.250 nan 0.000 0.443 369 P HA -0.044 nan 4.420 nan 0.000 0.261 369 P C 0.934 178.412 177.300 0.297 0.000 1.183 369 P CA 1.002 64.226 63.100 0.207 0.000 0.761 369 P CB 0.436 32.217 31.700 0.135 0.000 0.785 370 G N 3.608 112.586 108.800 0.296 0.000 2.267 370 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.257 370 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.257 370 G C 0.664 175.645 174.900 0.135 0.000 0.998 370 G CA 0.242 45.391 45.100 0.081 0.000 0.620 370 G HN 0.547 nan 8.290 nan 0.000 0.529 371 M N -1.505 118.208 119.600 0.189 0.000 2.503 371 M HA -0.240 4.237 4.480 -0.005 0.000 0.199 371 M C 1.686 178.086 176.300 0.166 0.000 0.466 371 M CA 1.469 56.879 55.300 0.183 0.000 0.510 371 M CB -1.959 30.776 32.600 0.225 0.000 1.858 371 M HN 2.273 nan 8.290 nan 0.000 0.799 372 G N -0.993 107.904 108.800 0.163 0.000 2.179 372 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.260 372 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.260 372 G C 0.500 175.507 174.900 0.178 0.000 0.977 372 G CA 0.633 45.884 45.100 0.252 0.000 0.641 372 G HN 0.552 nan 8.290 nan 0.000 0.533 373 Q N -0.788 119.022 119.800 0.017 0.000 2.352 373 Q HA 0.383 4.720 4.340 -0.005 0.000 0.212 373 Q C 2.237 178.088 176.000 -0.249 0.000 0.888 373 Q CA 0.378 56.133 55.803 -0.080 0.000 0.934 373 Q CB 0.482 29.171 28.738 -0.083 0.000 1.093 373 Q HN 0.644 nan 8.270 nan 0.000 0.523 374 L N 0.704 121.707 121.223 -0.368 0.000 2.910 374 L HA 0.217 4.554 4.340 -0.005 0.000 0.252 374 L C -0.039 176.659 176.870 -0.286 0.000 1.195 374 L CA -0.217 54.337 54.840 -0.476 0.000 1.003 374 L CB 0.240 41.724 42.059 -0.959 0.000 1.328 374 L HN 0.042 nan 8.230 nan 0.000 0.540 375 H N 2.338 121.394 119.070 -0.023 0.000 2.800 375 H HA 0.102 4.655 4.556 -0.005 0.000 0.291 375 H C 0.102 175.430 175.328 0.001 0.000 1.076 375 H CA -0.040 56.024 56.048 0.027 0.000 1.452 375 H CB 0.559 30.341 29.762 0.033 0.000 1.461 375 H HN 0.352 nan 8.280 nan 0.000 0.488 376 E N 3.135 123.403 120.200 0.113 0.000 1.964 376 E HA 0.356 4.703 4.350 -0.005 0.000 0.264 376 E C 0.974 177.617 176.600 0.072 0.000 1.120 376 E CA -0.329 56.110 56.400 0.065 0.000 1.061 376 E CB 0.219 29.941 29.700 0.038 0.000 1.190 376 E HN 0.859 nan 8.360 nan 0.000 0.459 377 G N 3.039 111.882 108.800 0.071 0.000 2.556 377 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.283 377 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.283 377 G C 0.745 175.673 174.900 0.047 0.000 1.177 377 G CA 0.256 45.383 45.100 0.044 0.000 0.978 377 G HN 0.808 nan 8.290 nan 0.000 0.554 378 S N 1.018 116.736 115.700 0.031 0.000 2.614 378 S HA 0.306 4.773 4.470 -0.005 0.000 0.230 378 S C 0.810 175.441 174.600 0.051 0.000 0.952 378 S CA 0.589 58.805 58.200 0.026 0.000 0.949 378 S CB -0.030 63.174 63.200 0.007 0.000 0.786 378 S HN 0.663 nan 8.310 nan 0.000 0.478 379 N N 0.000 118.742 118.700 0.070 0.000 1.763 379 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 379 N CA 0.000 53.094 53.050 0.074 0.000 0.885 379 N CB 0.000 38.530 38.487 0.071 0.000 1.341 379 N HN 0.000 nan 8.380 nan 0.000 0.667