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 3gj4_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGESEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 8 Q CA 0.000 55.752 55.803 -0.086 0.000 1.022 8 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 9 V N 3.650 123.460 119.914 -0.174 0.000 2.364 9 V HA 0.373 4.488 4.120 -0.008 0.000 0.272 9 V C -0.439 175.383 176.094 -0.454 0.000 1.036 9 V CA -0.032 62.078 62.300 -0.316 0.000 0.880 9 V CB 0.860 32.551 31.823 -0.221 0.000 0.991 9 V HN 0.678 nan 8.190 nan 0.000 0.460 10 Q N 4.230 123.645 119.800 -0.642 0.000 2.416 10 Q HA 0.789 5.124 4.340 -0.008 0.000 0.281 10 Q C -1.933 173.603 176.000 -0.773 0.000 1.067 10 Q CA -0.835 54.631 55.803 -0.562 0.000 0.809 10 Q CB 2.624 31.220 28.738 -0.237 0.000 1.418 10 Q HN 0.429 nan 8.270 nan 0.000 0.411 11 F N 0.263 120.181 119.950 -0.053 0.000 2.561 11 F HA 0.416 4.938 4.527 -0.007 0.000 0.313 11 F C -0.234 175.656 175.800 0.150 0.000 1.126 11 F CA -0.953 57.076 58.000 0.047 0.000 0.918 11 F CB 2.278 41.331 39.000 0.089 0.000 1.199 11 F HN 0.520 nan 8.300 nan 0.000 0.444 12 K N 4.097 124.659 120.400 0.270 0.000 2.383 12 K HA 0.415 4.731 4.320 -0.008 0.000 0.286 12 K C -1.304 175.390 176.600 0.156 0.000 1.051 12 K CA -0.185 56.210 56.287 0.180 0.000 0.974 12 K CB 0.470 32.936 32.500 -0.058 0.000 0.968 12 K HN 0.825 nan 8.250 nan 0.000 0.475 13 L N 6.500 127.863 121.223 0.234 0.000 2.319 13 L HA 0.342 4.677 4.340 -0.008 0.000 0.281 13 L C -0.794 176.140 176.870 0.107 0.000 1.005 13 L CA -0.990 53.969 54.840 0.199 0.000 0.828 13 L CB 1.512 43.767 42.059 0.327 0.000 1.227 13 L HN 0.516 nan 8.230 nan 0.000 0.415 14 V N 3.228 123.129 119.914 -0.022 0.000 2.465 14 V HA 0.452 4.567 4.120 -0.008 0.000 0.279 14 V C -0.444 175.720 176.094 0.117 0.000 1.045 14 V CA -0.679 61.601 62.300 -0.034 0.000 0.938 14 V CB 1.417 33.095 31.823 -0.243 0.000 0.986 14 V HN 0.680 nan 8.190 nan 0.000 0.467 15 L N 7.590 128.932 121.223 0.198 0.000 2.276 15 L HA 0.791 5.127 4.340 -0.008 0.000 0.286 15 L C -0.090 176.815 176.870 0.057 0.000 1.024 15 L CA 0.036 54.949 54.840 0.122 0.000 0.826 15 L CB 1.097 43.250 42.059 0.157 0.000 1.211 15 L HN 0.907 nan 8.230 nan 0.000 0.422 16 V N 2.131 121.997 119.914 -0.080 0.000 3.158 16 V HA 1.140 5.255 4.120 -0.008 0.000 0.311 16 V C -0.090 175.651 176.094 -0.588 0.000 1.181 16 V CA -0.090 61.989 62.300 -0.367 0.000 1.054 16 V CB 1.332 32.966 31.823 -0.314 0.000 1.085 16 V HN 1.231 nan 8.190 nan 0.000 0.446 17 G N 0.126 108.190 108.800 -1.227 0.000 2.326 17 G HA2 0.262 4.217 3.960 -0.008 0.000 0.413 17 G HA3 0.262 4.217 3.960 -0.008 0.000 0.413 17 G C -1.512 173.019 174.900 -0.614 0.000 1.444 17 G CA -0.542 43.985 45.100 -0.955 0.000 1.002 17 G HN 1.001 nan 8.290 nan 0.000 0.649 18 D N 0.001 120.383 120.400 -0.031 0.000 2.515 18 D HA 0.401 5.037 4.640 -0.008 0.000 0.232 18 D C 1.432 177.740 176.300 0.013 0.000 1.157 18 D CA 1.430 55.534 54.000 0.173 0.000 0.871 18 D CB 0.574 41.495 40.800 0.201 0.000 1.200 18 D HN 0.860 nan 8.370 nan 0.000 0.466 19 G N -0.180 108.633 108.800 0.021 0.000 2.484 19 G HA2 0.361 4.316 3.960 -0.008 0.000 0.235 19 G HA3 0.361 4.316 3.960 -0.008 0.000 0.235 19 G C 1.107 176.000 174.900 -0.012 0.000 1.282 19 G CA 0.051 45.133 45.100 -0.031 0.000 0.857 19 G HN 0.809 nan 8.290 nan 0.000 0.571 20 G N 0.573 109.365 108.800 -0.012 0.000 2.179 20 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.260 20 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.260 20 G C 1.340 176.245 174.900 0.009 0.000 0.977 20 G CA 1.321 46.423 45.100 0.004 0.000 0.641 20 G HN 1.767 nan 8.290 nan 0.000 0.533 21 T N -2.209 112.343 114.554 -0.003 0.000 3.067 21 T HA 0.420 4.765 4.350 -0.008 0.000 0.261 21 T C 2.177 176.859 174.700 -0.030 0.000 1.110 21 T CA 1.647 63.739 62.100 -0.013 0.000 1.113 21 T CB 0.300 69.154 68.868 -0.023 0.000 0.917 21 T HN 2.217 nan 8.240 nan 0.000 0.499 22 G N 1.285 110.079 108.800 -0.008 0.000 2.155 22 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.135 22 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.135 22 G C 0.598 175.536 174.900 0.063 0.000 1.023 22 G CA 0.116 45.233 45.100 0.027 0.000 0.688 22 G HN 0.500 nan 8.290 nan 0.000 0.499 23 K N -0.376 120.043 120.400 0.033 0.000 2.057 23 K HA -0.017 4.298 4.320 -0.008 0.000 0.206 23 K C 2.519 179.204 176.600 0.141 0.000 1.050 23 K CA 1.724 58.053 56.287 0.071 0.000 0.935 23 K CB -0.210 32.292 32.500 0.004 0.000 0.715 23 K HN 0.281 nan 8.250 nan 0.000 0.439 24 T N 0.882 115.491 114.554 0.092 0.000 2.737 24 T HA -0.109 4.236 4.350 -0.008 0.000 0.265 24 T C 1.935 176.687 174.700 0.088 0.000 1.038 24 T CA 1.728 63.877 62.100 0.081 0.000 1.144 24 T CB -0.343 68.570 68.868 0.076 0.000 0.866 24 T HN 0.264 nan 8.240 nan 0.000 0.434 25 T N 1.970 116.588 114.554 0.107 0.000 2.665 25 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 25 T C 1.537 176.336 174.700 0.164 0.000 1.035 25 T CA 1.268 63.436 62.100 0.112 0.000 1.151 25 T CB -0.548 68.387 68.868 0.111 0.000 0.862 25 T HN 0.340 nan 8.240 nan 0.000 0.438 26 F N 1.444 121.444 119.950 0.083 0.000 2.051 26 F HA -0.093 4.431 4.527 -0.006 0.000 0.296 26 F C 2.465 178.430 175.800 0.274 0.000 1.122 26 F CA 0.963 59.070 58.000 0.178 0.000 1.201 26 F CB -0.890 38.180 39.000 0.117 0.000 0.978 26 F HN -0.042 nan 8.300 nan 0.000 0.472 27 V N 0.773 120.763 119.914 0.127 0.000 2.490 27 V HA -0.260 3.855 4.120 -0.008 0.000 0.250 27 V C 2.182 178.201 176.094 -0.125 0.000 1.061 27 V CA 2.057 64.329 62.300 -0.046 0.000 1.064 27 V CB -0.537 31.189 31.823 -0.163 0.000 0.670 27 V HN 0.376 nan 8.190 nan 0.000 0.461 28 K N -0.675 119.674 120.400 -0.086 0.000 2.504 28 K HA -0.043 4.272 4.320 -0.008 0.000 0.195 28 K C 2.071 178.631 176.600 -0.065 0.000 1.036 28 K CA 0.240 56.510 56.287 -0.029 0.000 0.984 28 K CB -0.047 32.468 32.500 0.026 0.000 0.788 28 K HN 0.327 nan 8.250 nan 0.000 0.488 29 R N 0.342 120.752 120.500 -0.151 0.000 2.096 29 R HA -0.088 4.247 4.340 -0.008 0.000 0.235 29 R C 0.895 176.964 176.300 -0.386 0.000 1.127 29 R CA 0.967 56.864 56.100 -0.338 0.000 0.968 29 R CB -0.882 29.024 30.300 -0.656 0.000 0.861 29 R HN 0.294 nan 8.270 nan 0.000 0.440 30 H N 1.738 120.574 119.070 -0.390 0.000 3.086 30 H HA 0.040 4.591 4.556 -0.009 0.000 0.265 30 H C 1.267 176.488 175.328 -0.178 0.000 1.092 30 H CA 0.111 55.970 56.048 -0.315 0.000 1.487 30 H CB 0.448 30.081 29.762 -0.216 0.000 1.514 30 H HN 0.028 nan 8.280 nan 0.000 0.497 31 L N 3.203 124.275 121.223 -0.251 0.000 2.056 31 L HA -0.161 4.174 4.340 -0.008 0.000 0.207 31 L C 2.350 179.201 176.870 -0.031 0.000 1.078 31 L CA 1.367 56.132 54.840 -0.125 0.000 0.749 31 L CB -0.433 41.527 42.059 -0.166 0.000 0.901 31 L HN 0.507 nan 8.230 nan 0.000 0.433 32 T N -0.364 114.173 114.554 -0.028 0.000 2.821 32 T HA -0.086 4.259 4.350 -0.008 0.000 0.267 32 T C 1.888 176.662 174.700 0.123 0.000 1.046 32 T CA 1.167 63.295 62.100 0.047 0.000 1.139 32 T CB -0.492 68.401 68.868 0.040 0.000 0.871 32 T HN 0.548 nan 8.240 nan 0.000 0.454 33 G N 1.403 110.382 108.800 0.298 0.000 2.418 33 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.217 33 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.217 33 G C 1.480 176.484 174.900 0.174 0.000 1.158 33 G CA 1.208 46.401 45.100 0.154 0.000 0.771 33 G HN 0.511 nan 8.290 nan 0.000 0.545 34 E N 1.547 121.872 120.200 0.208 0.000 2.077 34 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 34 E C 2.692 179.300 176.600 0.014 0.000 0.989 34 E CA 1.812 58.303 56.400 0.152 0.000 0.800 34 E CB -0.428 29.348 29.700 0.126 0.000 0.746 34 E HN 0.454 nan 8.360 nan 0.000 0.452 35 S N -0.451 115.253 115.700 0.007 0.000 2.453 35 S HA -0.043 4.422 4.470 -0.008 0.000 0.231 35 S C 1.344 175.921 174.600 -0.038 0.000 1.005 35 S CA 0.873 59.061 58.200 -0.021 0.000 0.949 35 S CB -0.186 63.002 63.200 -0.020 0.000 0.774 35 S HN 0.365 nan 8.310 nan 0.000 0.510 36 E N 1.467 121.643 120.200 -0.041 0.000 2.501 36 E HA 0.115 4.460 4.350 -0.008 0.000 0.201 36 E C -0.096 176.447 176.600 -0.096 0.000 1.016 36 E CA -0.351 56.016 56.400 -0.054 0.000 0.920 36 E CB 0.257 29.936 29.700 -0.036 0.000 1.023 36 E HN 0.710 nan 8.360 nan 0.000 0.474 37 K N 1.810 122.112 120.400 -0.163 0.000 2.485 37 K HA 0.092 4.407 4.320 -0.008 0.000 0.277 37 K C -0.359 176.129 176.600 -0.187 0.000 0.990 37 K CA 0.278 56.392 56.287 -0.288 0.000 0.994 37 K CB 0.698 32.828 32.500 -0.618 0.000 0.906 37 K HN -0.227 nan 8.250 nan 0.000 0.488 38 K N 2.271 122.563 120.400 -0.181 0.000 2.207 38 K HA 0.160 4.475 4.320 -0.008 0.000 0.255 38 K C -1.299 175.243 176.600 -0.096 0.000 0.941 38 K CA -0.945 55.271 56.287 -0.119 0.000 0.825 38 K CB 1.076 33.498 32.500 -0.131 0.000 1.119 38 K HN 0.463 nan 8.250 nan 0.000 0.430 39 Y N 1.968 122.176 120.300 -0.153 0.000 2.316 39 Y HA 0.246 4.791 4.550 -0.009 0.000 0.331 39 Y C -0.654 175.167 175.900 -0.132 0.000 1.083 39 Y CA -0.563 57.458 58.100 -0.132 0.000 1.206 39 Y CB 0.931 39.340 38.460 -0.085 0.000 1.195 39 Y HN 0.212 nan 8.280 nan 0.000 0.497 40 V N 8.148 127.610 119.914 -0.753 0.000 2.275 40 V HA 0.328 4.443 4.120 -0.008 0.000 0.272 40 V C 0.782 176.389 176.094 -0.810 0.000 1.028 40 V CA 0.129 62.066 62.300 -0.606 0.000 0.810 40 V CB 0.157 31.691 31.823 -0.481 0.000 1.043 40 V HN 1.061 nan 8.190 nan 0.000 0.453 41 A N 3.865 126.307 122.820 -0.631 0.000 1.930 41 A HA -0.122 4.193 4.320 -0.008 0.000 0.217 41 A C 2.340 179.826 177.584 -0.162 0.000 1.175 41 A CA 2.226 54.031 52.037 -0.386 0.000 0.627 41 A CB -0.540 18.489 19.000 0.048 0.000 0.815 41 A HN 0.836 nan 8.150 nan 0.000 0.443 42 T N -1.522 112.965 114.554 -0.111 0.000 2.778 42 T HA -0.109 4.236 4.350 -0.008 0.000 0.269 42 T C 1.411 176.104 174.700 -0.012 0.000 1.050 42 T CA 1.698 63.779 62.100 -0.031 0.000 1.137 42 T CB -0.339 68.525 68.868 -0.006 0.000 0.860 42 T HN 0.307 nan 8.240 nan 0.000 0.468 43 L N 0.183 121.379 121.223 -0.045 0.000 2.766 43 L HA 0.438 4.773 4.340 -0.008 0.000 0.242 43 L C 1.498 178.372 176.870 0.007 0.000 1.136 43 L CA -0.002 54.857 54.840 0.032 0.000 0.933 43 L CB 0.003 42.144 42.059 0.136 0.000 1.241 43 L HN 0.513 nan 8.230 nan 0.000 0.522 44 G N 1.636 110.376 108.800 -0.100 0.000 2.372 44 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.297 44 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.297 44 G C -0.402 174.508 174.900 0.016 0.000 1.005 44 G CA 0.239 45.331 45.100 -0.013 0.000 1.173 44 G HN 0.125 nan 8.290 nan 0.000 0.511 45 V N -0.014 119.797 119.914 -0.171 0.000 2.841 45 V HA 0.535 4.650 4.120 -0.008 0.000 0.310 45 V C -0.037 175.977 176.094 -0.133 0.000 1.090 45 V CA -0.948 61.326 62.300 -0.043 0.000 0.930 45 V CB 2.242 34.079 31.823 0.022 0.000 1.014 45 V HN 0.462 nan 8.190 nan 0.000 0.425 46 E N 2.283 122.499 120.200 0.027 0.000 2.133 46 E HA 0.507 4.852 4.350 -0.008 0.000 0.274 46 E C -1.282 175.267 176.600 -0.085 0.000 0.930 46 E CA -0.506 55.888 56.400 -0.009 0.000 0.770 46 E CB 2.260 32.020 29.700 0.101 0.000 1.104 46 E HN 0.417 nan 8.360 nan 0.000 0.403 47 V N 4.771 124.514 119.914 -0.286 0.000 2.364 47 V HA 0.110 4.225 4.120 -0.008 0.000 0.272 47 V C -0.121 175.894 176.094 -0.132 0.000 1.036 47 V CA -0.528 61.598 62.300 -0.290 0.000 0.880 47 V CB 0.421 31.926 31.823 -0.529 0.000 0.991 47 V HN 0.648 nan 8.190 nan 0.000 0.460 48 H N 6.812 125.869 119.070 -0.022 0.000 2.594 48 H HA 0.269 4.821 4.556 -0.007 0.000 0.304 48 H C -2.365 172.959 175.328 -0.006 0.000 1.068 48 H CA -1.944 54.103 56.048 -0.002 0.000 1.308 48 H CB 1.921 31.701 29.762 0.030 0.000 1.409 48 H HN 0.420 nan 8.280 nan 0.000 0.460 49 P HA 0.091 nan 4.420 nan 0.000 0.277 49 P C -0.302 176.917 177.300 -0.135 0.000 1.354 49 P CA -0.169 62.927 63.100 -0.006 0.000 0.891 49 P CB 0.391 32.074 31.700 -0.029 0.000 1.058 50 L N 4.606 125.713 121.223 -0.195 0.000 2.287 50 L HA 0.319 4.654 4.340 -0.008 0.000 0.280 50 L C 0.440 177.064 176.870 -0.409 0.000 1.055 50 L CA -1.049 53.385 54.840 -0.677 0.000 0.863 50 L CB 1.162 42.825 42.059 -0.659 0.000 1.245 50 L HN 0.047 nan 8.230 nan 0.000 0.432 51 V N 3.565 123.235 119.914 -0.407 0.000 2.555 51 V HA 0.251 4.366 4.120 -0.008 0.000 0.286 51 V C -0.025 175.765 176.094 -0.507 0.000 1.044 51 V CA 0.252 62.373 62.300 -0.298 0.000 1.026 51 V CB 0.919 32.588 31.823 -0.257 0.000 0.981 51 V HN 0.333 nan 8.190 nan 0.000 0.480 52 F N 2.893 122.629 119.950 -0.356 0.000 2.546 52 F HA 0.528 5.050 4.527 -0.008 0.000 0.320 52 F C 0.350 175.854 175.800 -0.493 0.000 1.076 52 F CA -0.718 56.977 58.000 -0.507 0.000 0.928 52 F CB 1.555 40.067 39.000 -0.813 0.000 1.189 52 F HN 0.424 nan 8.300 nan 0.000 0.465 53 H N 1.155 120.219 119.070 -0.010 0.000 2.597 53 H HA 0.315 4.866 4.556 -0.008 0.000 0.303 53 H C -0.017 175.423 175.328 0.187 0.000 1.057 53 H CA -0.294 55.796 56.048 0.070 0.000 1.261 53 H CB 1.359 31.143 29.762 0.038 0.000 1.397 53 H HN 0.657 nan 8.280 nan 0.000 0.461 54 T N -0.280 114.470 114.554 0.327 0.000 2.952 54 T HA 0.040 4.385 4.350 -0.008 0.000 0.286 54 T C 1.454 176.296 174.700 0.237 0.000 1.024 54 T CA -1.016 61.306 62.100 0.370 0.000 1.029 54 T CB 1.178 70.266 68.868 0.366 0.000 1.094 54 T HN 0.546 nan 8.240 nan 0.000 0.515 55 N N 1.264 120.080 118.700 0.194 0.000 2.513 55 N HA -0.160 4.575 4.740 -0.008 0.000 0.187 55 N C 0.972 176.545 175.510 0.105 0.000 1.056 55 N CA 0.797 53.924 53.050 0.128 0.000 0.907 55 N CB -0.413 38.133 38.487 0.099 0.000 0.954 55 N HN 0.697 nan 8.380 nan 0.000 0.445 56 R N -0.181 120.390 120.500 0.118 0.000 2.586 56 R HA 0.348 4.683 4.340 -0.008 0.000 0.336 56 R C 0.308 176.666 176.300 0.096 0.000 1.060 56 R CA 0.271 56.427 56.100 0.093 0.000 1.079 56 R CB 0.482 30.830 30.300 0.080 0.000 1.317 56 R HN 0.339 nan 8.270 nan 0.000 0.568 57 G N 1.635 110.507 108.800 0.119 0.000 2.525 57 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.685 57 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.685 57 G C -3.035 171.946 174.900 0.136 0.000 1.290 57 G CA -1.335 43.835 45.100 0.117 0.000 0.915 57 G HN -0.086 nan 8.290 nan 0.000 0.548 58 P HA 0.516 nan 4.420 nan 0.000 0.276 58 P C 0.006 177.297 177.300 -0.016 0.000 1.230 58 P CA -0.095 63.015 63.100 0.017 0.000 0.776 58 P CB 0.568 32.269 31.700 0.002 0.000 0.888 59 I N -0.850 119.700 120.570 -0.032 0.000 2.466 59 I HA 0.562 4.727 4.170 -0.008 0.000 0.289 59 I C -0.452 175.586 176.117 -0.132 0.000 1.026 59 I CA -1.095 60.163 61.300 -0.071 0.000 1.078 59 I CB 2.525 40.526 38.000 0.002 0.000 1.249 59 I HN 0.063 nan 8.210 nan 0.000 0.429 60 K N 5.824 126.106 120.400 -0.198 0.000 2.240 60 K HA 0.471 4.786 4.320 -0.008 0.000 0.271 60 K C -1.678 174.838 176.600 -0.140 0.000 1.018 60 K CA -0.567 55.639 56.287 -0.136 0.000 0.874 60 K CB 0.870 33.304 32.500 -0.109 0.000 1.098 60 K HN 0.580 nan 8.250 nan 0.000 0.458 61 F N 3.543 123.615 119.950 0.202 0.000 2.350 61 F HA 0.235 4.758 4.527 -0.007 0.000 0.365 61 F C 0.463 176.381 175.800 0.197 0.000 1.122 61 F CA -0.838 57.326 58.000 0.273 0.000 1.139 61 F CB 0.722 39.934 39.000 0.355 0.000 1.220 61 F HN 0.375 nan 8.300 nan 0.000 0.499 62 N N 3.606 122.522 118.700 0.361 0.000 2.402 62 N HA 0.116 4.851 4.740 -0.008 0.000 0.259 62 N C -0.608 175.187 175.510 0.474 0.000 1.167 62 N CA 0.011 53.259 53.050 0.330 0.000 0.949 62 N CB 1.175 39.845 38.487 0.305 0.000 1.212 62 N HN 0.197 nan 8.380 nan 0.000 0.493 63 V N 2.917 123.080 119.914 0.414 0.000 2.406 63 V HA 0.177 4.293 4.120 -0.008 0.000 0.272 63 V C -0.210 176.162 176.094 0.465 0.000 1.043 63 V CA -0.737 61.827 62.300 0.440 0.000 0.915 63 V CB 0.349 32.381 31.823 0.347 0.000 0.988 63 V HN 0.492 nan 8.190 nan 0.000 0.466 64 W N 3.324 124.700 121.300 0.128 0.000 2.357 64 W HA 0.458 5.113 4.660 -0.009 0.000 0.317 64 W C 0.100 176.756 176.519 0.227 0.000 1.101 64 W CA -0.848 56.571 57.345 0.122 0.000 1.380 64 W CB 0.556 29.951 29.460 -0.109 0.000 1.266 64 W HN 0.536 nan 8.180 nan 0.000 0.419 65 D N 2.050 122.673 120.400 0.372 0.000 2.193 65 D HA 0.287 4.922 4.640 -0.008 0.000 0.244 65 D C 0.381 176.835 176.300 0.255 0.000 1.064 65 D CA -0.245 53.926 54.000 0.285 0.000 0.845 65 D CB 1.237 42.165 40.800 0.214 0.000 1.148 65 D HN 0.222 nan 8.370 nan 0.000 0.464 66 T N 0.406 115.062 114.554 0.169 0.000 2.802 66 T HA 0.386 4.731 4.350 -0.008 0.000 0.305 66 T C 0.889 175.656 174.700 0.113 0.000 1.053 66 T CA -0.442 61.711 62.100 0.088 0.000 1.058 66 T CB 1.353 70.197 68.868 -0.041 0.000 0.988 66 T HN 0.338 nan 8.240 nan 0.000 0.539 67 A N 0.238 123.130 122.820 0.121 0.000 2.476 67 A HA 0.614 4.930 4.320 -0.008 0.000 0.263 67 A C 1.739 179.394 177.584 0.118 0.000 1.342 67 A CA 0.074 52.193 52.037 0.136 0.000 0.926 67 A CB -1.400 17.709 19.000 0.182 0.000 1.019 67 A HN 2.109 nan 8.150 nan 0.000 0.515 68 G N -1.047 107.801 108.800 0.080 0.000 2.175 68 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.244 68 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.244 68 G C 0.786 175.733 174.900 0.078 0.000 0.982 68 G CA 0.519 45.655 45.100 0.061 0.000 0.641 68 G HN 0.502 nan 8.290 nan 0.000 0.527 69 Q N 0.816 120.700 119.800 0.140 0.000 2.234 69 Q HA -0.029 4.306 4.340 -0.008 0.000 0.206 69 Q C 2.366 178.455 176.000 0.147 0.000 0.980 69 Q CA 1.705 57.652 55.803 0.240 0.000 0.869 69 Q CB -0.196 28.645 28.738 0.172 0.000 0.912 69 Q HN 0.829 nan 8.270 nan 0.000 0.436 70 E N 1.367 121.594 120.200 0.046 0.000 2.331 70 E HA -0.235 4.110 4.350 -0.008 0.000 0.199 70 E C 1.029 177.646 176.600 0.028 0.000 1.008 70 E CA 1.086 57.561 56.400 0.125 0.000 0.843 70 E CB -0.129 29.624 29.700 0.087 0.000 0.761 70 E HN 0.369 nan 8.360 nan 0.000 0.507 71 K N -0.307 119.931 120.400 -0.271 0.000 2.283 71 K HA -0.027 4.288 4.320 -0.008 0.000 0.202 71 K C 0.713 176.952 176.600 -0.601 0.000 1.048 71 K CA 1.085 57.032 56.287 -0.566 0.000 0.948 71 K CB -0.061 31.872 32.500 -0.946 0.000 0.742 71 K HN 0.169 nan 8.250 nan 0.000 0.458 72 F N -0.685 119.308 119.950 0.071 0.000 2.683 72 F HA 0.339 4.862 4.527 -0.006 0.000 0.306 72 F C 0.792 176.614 175.800 0.038 0.000 1.102 72 F CA -0.401 57.627 58.000 0.047 0.000 1.244 72 F CB 1.291 40.315 39.000 0.040 0.000 1.029 72 F HN -0.041 nan 8.300 nan 0.000 0.545 73 G N -0.475 108.411 108.800 0.144 0.000 2.352 73 G HA2 0.359 4.314 3.960 -0.008 0.000 0.283 73 G HA3 0.359 4.314 3.960 -0.008 0.000 0.283 73 G C -0.572 174.373 174.900 0.074 0.000 1.308 73 G CA -0.476 44.674 45.100 0.084 0.000 0.892 73 G HN 0.292 nan 8.290 nan 0.000 0.504 74 G N -1.105 107.713 108.800 0.030 0.000 2.572 74 G HA2 0.583 4.538 3.960 -0.008 0.000 0.261 74 G HA3 0.583 4.538 3.960 -0.008 0.000 0.261 74 G C 0.168 175.172 174.900 0.174 0.000 1.197 74 G CA -0.558 44.581 45.100 0.066 0.000 0.870 74 G HN 0.701 nan 8.290 nan 0.000 0.548 75 L N -0.027 121.358 121.223 0.269 0.000 2.421 75 L HA 0.428 4.763 4.340 -0.008 0.000 0.263 75 L C 0.935 177.930 176.870 0.209 0.000 1.122 75 L CA -0.769 54.147 54.840 0.128 0.000 0.804 75 L CB 1.088 43.031 42.059 -0.193 0.000 1.150 75 L HN 0.463 nan 8.230 nan 0.000 0.457 76 R N 0.465 121.054 120.500 0.148 0.000 2.641 76 R HA 0.023 4.358 4.340 -0.008 0.000 0.269 76 R C 0.464 176.922 176.300 0.264 0.000 1.074 76 R CA -0.570 55.640 56.100 0.185 0.000 1.133 76 R CB 0.426 30.811 30.300 0.140 0.000 1.029 76 R HN 0.519 nan 8.270 nan 0.000 0.488 77 D N 1.564 122.107 120.400 0.238 0.000 2.133 77 D HA -0.170 4.465 4.640 -0.008 0.000 0.192 77 D C 1.905 178.333 176.300 0.213 0.000 1.001 77 D CA 1.978 56.128 54.000 0.250 0.000 0.844 77 D CB -0.477 40.412 40.800 0.149 0.000 0.944 77 D HN 0.841 nan 8.370 nan 0.000 0.447 78 G N -0.740 108.157 108.800 0.162 0.000 2.499 78 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.221 78 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.221 78 G C 1.511 176.478 174.900 0.112 0.000 1.109 78 G CA 0.807 45.984 45.100 0.128 0.000 0.749 78 G HN 0.370 nan 8.290 nan 0.000 0.568 79 Y N -0.008 120.296 120.300 0.006 0.000 2.263 79 Y HA -0.027 4.518 4.550 -0.008 0.000 0.292 79 Y C 2.271 177.961 175.900 -0.350 0.000 1.130 79 Y CA 1.236 59.270 58.100 -0.111 0.000 1.179 79 Y CB 0.018 38.366 38.460 -0.187 0.000 0.998 79 Y HN 0.228 nan 8.280 nan 0.000 0.532 80 Y N -0.022 120.245 120.300 -0.056 0.000 2.448 80 Y HA 0.104 4.649 4.550 -0.009 0.000 0.289 80 Y C 1.007 176.763 175.900 -0.240 0.000 1.114 80 Y CA -0.073 57.932 58.100 -0.159 0.000 1.235 80 Y CB -0.231 38.252 38.460 0.039 0.000 1.045 80 Y HN -0.091 nan 8.280 nan 0.000 0.554 81 I N 2.266 122.809 120.570 -0.046 0.000 2.741 81 I HA -0.232 3.933 4.170 -0.008 0.000 0.288 81 I C 0.328 176.350 176.117 -0.159 0.000 1.192 81 I CA 0.720 61.984 61.300 -0.060 0.000 1.426 81 I CB 0.436 38.425 38.000 -0.019 0.000 1.367 81 I HN 0.440 nan 8.210 nan 0.000 0.563 82 Q N 2.484 122.228 119.800 -0.094 0.000 2.362 82 Q HA -0.212 4.123 4.340 -0.008 0.000 0.220 82 Q C 0.116 176.039 176.000 -0.128 0.000 0.713 82 Q CA 1.027 56.777 55.803 -0.089 0.000 1.345 82 Q CB -1.975 26.718 28.738 -0.075 0.000 1.570 82 Q HN 0.809 nan 8.270 nan 0.000 0.701 83 A N 0.683 123.395 122.820 -0.181 0.000 2.540 83 A HA 0.171 4.486 4.320 -0.008 0.000 0.239 83 A C 1.118 178.682 177.584 -0.034 0.000 1.061 83 A CA 0.773 52.709 52.037 -0.169 0.000 0.758 83 A CB 0.232 19.138 19.000 -0.156 0.000 0.991 83 A HN 0.345 nan 8.150 nan 0.000 0.502 84 Q N -0.213 119.608 119.800 0.035 0.000 2.317 84 Q HA 0.247 4.582 4.340 -0.008 0.000 0.220 84 Q C -0.078 175.961 176.000 0.064 0.000 0.873 84 Q CA 0.670 56.528 55.803 0.092 0.000 0.936 84 Q CB 0.585 29.462 28.738 0.232 0.000 1.105 84 Q HN 1.014 nan 8.270 nan 0.000 0.520 85 C N -3.293 116.047 119.300 0.066 0.000 3.275 85 C HA 0.939 5.394 4.460 -0.008 0.000 0.340 85 C C -1.389 173.636 174.990 0.058 0.000 1.366 85 C CA -1.141 57.911 59.018 0.057 0.000 1.227 85 C CB 0.968 28.740 27.740 0.053 0.000 1.512 85 C HN 0.144 nan 8.230 nan 0.000 0.461 86 A N 0.590 123.442 122.820 0.052 0.000 2.606 86 A HA 0.894 5.210 4.320 -0.008 0.000 0.293 86 A C -1.540 176.048 177.584 0.006 0.000 1.082 86 A CA -0.553 51.512 52.037 0.048 0.000 0.685 86 A CB 1.102 20.153 19.000 0.085 0.000 1.284 86 A HN 1.098 nan 8.150 nan 0.000 0.408 87 I N 1.805 122.361 120.570 -0.023 0.000 2.389 87 I HA 0.375 4.540 4.170 -0.008 0.000 0.288 87 I C -0.767 175.317 176.117 -0.055 0.000 0.999 87 I CA -0.331 60.913 61.300 -0.093 0.000 1.129 87 I CB 1.572 39.452 38.000 -0.199 0.000 1.288 87 I HN 0.475 nan 8.210 nan 0.000 0.444 88 I N 6.807 127.363 120.570 -0.023 0.000 2.321 88 I HA 0.380 4.545 4.170 -0.008 0.000 0.291 88 I C -0.176 175.922 176.117 -0.031 0.000 0.998 88 I CA -0.284 61.014 61.300 -0.003 0.000 1.227 88 I CB 1.470 39.542 38.000 0.120 0.000 1.368 88 I HN 0.535 nan 8.210 nan 0.000 0.466 89 M N 7.999 127.538 119.600 -0.102 0.000 2.436 89 M HA 0.560 5.035 4.480 -0.008 0.000 0.331 89 M C -1.273 175.042 176.300 0.025 0.000 1.135 89 M CA -0.520 54.703 55.300 -0.129 0.000 0.987 89 M CB 1.718 34.168 32.600 -0.250 0.000 1.687 89 M HN 0.525 nan 8.290 nan 0.000 0.445 90 F N 0.729 120.659 119.950 -0.034 0.000 2.691 90 F HA 0.732 5.254 4.527 -0.009 0.000 0.334 90 F C -1.347 174.465 175.800 0.020 0.000 1.107 90 F CA -1.175 56.837 58.000 0.021 0.000 0.991 90 F CB 0.828 39.893 39.000 0.109 0.000 1.400 90 F HN 0.416 nan 8.300 nan 0.000 0.503 91 D N 1.077 121.578 120.400 0.168 0.000 2.381 91 D HA 0.256 4.891 4.640 -0.008 0.000 0.235 91 D C 0.921 177.325 176.300 0.174 0.000 1.068 91 D CA -0.505 53.519 54.000 0.040 0.000 0.832 91 D CB 1.994 42.838 40.800 0.073 0.000 1.101 91 D HN 0.663 nan 8.370 nan 0.000 0.515 92 V N 2.151 122.075 119.914 0.017 0.000 3.026 92 V HA -0.100 4.015 4.120 -0.008 0.000 0.265 92 V C 1.482 177.631 176.094 0.092 0.000 1.121 92 V CA 2.040 64.410 62.300 0.117 0.000 1.142 92 V CB -1.359 30.453 31.823 -0.017 0.000 0.730 92 V HN 0.676 nan 8.190 nan 0.000 0.503 93 T N -3.148 111.449 114.554 0.071 0.000 3.107 93 T HA 0.237 4.582 4.350 -0.008 0.000 0.249 93 T C 0.816 175.559 174.700 0.072 0.000 1.096 93 T CA 0.627 62.762 62.100 0.059 0.000 1.012 93 T CB -0.012 68.882 68.868 0.043 0.000 0.977 93 T HN 0.569 nan 8.240 nan 0.000 0.527 94 S N 0.396 116.161 115.700 0.108 0.000 2.652 94 S HA 0.394 4.859 4.470 -0.008 0.000 0.252 94 S C 0.957 175.635 174.600 0.130 0.000 1.219 94 S CA -0.921 57.341 58.200 0.103 0.000 1.151 94 S CB 0.640 63.898 63.200 0.097 0.000 1.080 94 S HN 0.355 nan 8.310 nan 0.000 0.481 95 R N 2.220 122.772 120.500 0.088 0.000 2.127 95 R HA -0.074 4.261 4.340 -0.008 0.000 0.238 95 R C 2.056 178.409 176.300 0.089 0.000 1.134 95 R CA 1.493 57.640 56.100 0.078 0.000 0.975 95 R CB -0.517 29.805 30.300 0.037 0.000 0.865 95 R HN 0.550 nan 8.270 nan 0.000 0.447 96 V N 1.562 121.517 119.914 0.068 0.000 2.407 96 V HA -0.245 3.871 4.120 -0.008 0.000 0.248 96 V C 2.453 178.583 176.094 0.060 0.000 1.055 96 V CA 2.553 64.881 62.300 0.046 0.000 1.049 96 V CB -0.443 31.400 31.823 0.033 0.000 0.662 96 V HN 0.602 nan 8.190 nan 0.000 0.455 97 T N -2.362 112.262 114.554 0.116 0.000 2.788 97 T HA -0.296 4.049 4.350 -0.008 0.000 0.268 97 T C 1.872 176.652 174.700 0.134 0.000 1.044 97 T CA 2.026 64.225 62.100 0.164 0.000 1.139 97 T CB -0.774 68.227 68.868 0.221 0.000 0.867 97 T HN 0.628 nan 8.240 nan 0.000 0.454 98 Y N 2.329 122.587 120.300 -0.070 0.000 2.200 98 Y HA 0.062 4.612 4.550 -0.001 0.000 0.290 98 Y C 2.397 178.120 175.900 -0.295 0.000 1.137 98 Y CA 1.304 59.145 58.100 -0.433 0.000 1.163 98 Y CB -0.257 37.803 38.460 -0.668 0.000 0.988 98 Y HN 0.091 nan 8.280 nan 0.000 0.518 99 K N 0.122 120.418 120.400 -0.173 0.000 2.211 99 K HA -0.212 4.103 4.320 -0.008 0.000 0.204 99 K C 1.459 177.893 176.600 -0.277 0.000 1.047 99 K CA 1.785 57.940 56.287 -0.220 0.000 0.935 99 K CB -0.387 32.067 32.500 -0.077 0.000 0.728 99 K HN 0.540 nan 8.250 nan 0.000 0.452 100 N N 0.165 118.751 118.700 -0.189 0.000 2.467 100 N HA -0.049 4.686 4.740 -0.008 0.000 0.184 100 N C 1.473 176.885 175.510 -0.164 0.000 1.106 100 N CA -0.190 52.766 53.050 -0.157 0.000 0.892 100 N CB 0.312 38.792 38.487 -0.012 0.000 0.969 100 N HN -0.110 nan 8.380 nan 0.000 0.454 101 V N 2.056 121.789 119.914 -0.302 0.000 2.252 101 V HA -0.199 3.917 4.120 -0.008 0.000 0.249 101 V C -0.772 175.014 176.094 -0.514 0.000 1.056 101 V CA 2.002 64.093 62.300 -0.349 0.000 1.022 101 V CB -1.025 30.386 31.823 -0.687 0.000 0.641 101 V HN 0.250 nan 8.190 nan 0.000 0.445 102 P HA -0.092 nan 4.420 nan 0.000 0.218 102 P C 1.232 178.391 177.300 -0.235 0.000 1.148 102 P CA 1.247 63.888 63.100 -0.765 0.000 0.822 102 P CB -0.118 31.246 31.700 -0.560 0.000 0.784 103 N N -1.670 116.872 118.700 -0.264 0.000 2.142 103 N HA -0.130 4.605 4.740 -0.008 0.000 0.186 103 N C 1.617 176.988 175.510 -0.232 0.000 1.023 103 N CA 1.095 53.982 53.050 -0.272 0.000 0.852 103 N CB -0.861 37.373 38.487 -0.422 0.000 0.998 103 N HN 0.301 nan 8.380 nan 0.000 0.424 104 W N 1.081 122.350 121.300 -0.051 0.000 2.355 104 W HA -0.102 4.551 4.660 -0.011 0.000 0.309 104 W C 2.587 179.122 176.519 0.027 0.000 1.206 104 W CA 0.919 58.272 57.345 0.013 0.000 1.284 104 W CB -0.678 28.799 29.460 0.029 0.000 1.145 104 W HN 0.280 nan 8.180 nan 0.000 0.502 105 H N 0.993 120.178 119.070 0.192 0.000 2.319 105 H HA -0.210 4.342 4.556 -0.007 0.000 0.297 105 H C 2.334 177.716 175.328 0.091 0.000 1.097 105 H CA 2.361 58.513 56.048 0.175 0.000 1.285 105 H CB -0.262 29.682 29.762 0.304 0.000 1.368 105 H HN 0.096 nan 8.280 nan 0.000 0.495 106 R N 0.126 120.726 120.500 0.167 0.000 2.097 106 R HA -0.154 4.181 4.340 -0.008 0.000 0.236 106 R C 1.984 178.236 176.300 -0.080 0.000 1.135 106 R CA 2.283 58.413 56.100 0.049 0.000 0.934 106 R CB -0.106 30.198 30.300 0.007 0.000 0.846 106 R HN 0.366 nan 8.270 nan 0.000 0.431 107 D N 0.304 120.641 120.400 -0.105 0.000 2.144 107 D HA -0.161 4.474 4.640 -0.008 0.000 0.199 107 D C 1.802 177.831 176.300 -0.452 0.000 0.984 107 D CA 0.783 54.663 54.000 -0.199 0.000 0.834 107 D CB -0.251 40.486 40.800 -0.104 0.000 0.955 107 D HN 0.165 nan 8.370 nan 0.000 0.465 108 L N 0.577 121.569 121.223 -0.385 0.000 1.994 108 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 108 L C 2.226 178.889 176.870 -0.345 0.000 1.071 108 L CA 1.410 55.966 54.840 -0.473 0.000 0.745 108 L CB -0.676 41.313 42.059 -0.115 0.000 0.892 108 L HN -0.123 nan 8.230 nan 0.000 0.431 109 V N 0.404 120.138 119.914 -0.300 0.000 2.490 109 V HA -0.271 3.844 4.120 -0.008 0.000 0.250 109 V C 2.814 178.818 176.094 -0.150 0.000 1.061 109 V CA 1.896 64.059 62.300 -0.228 0.000 1.064 109 V CB -0.806 30.858 31.823 -0.264 0.000 0.670 109 V HN 0.571 nan 8.190 nan 0.000 0.461 110 R N -0.225 120.182 120.500 -0.155 0.000 2.139 110 R HA -0.155 4.180 4.340 -0.008 0.000 0.243 110 R C 1.814 178.051 176.300 -0.104 0.000 1.145 110 R CA 1.960 57.993 56.100 -0.112 0.000 0.976 110 R CB -0.053 30.180 30.300 -0.111 0.000 0.866 110 R HN 0.460 nan 8.270 nan 0.000 0.449 111 V N -0.912 118.911 119.914 -0.152 0.000 3.379 111 V HA 0.069 4.184 4.120 -0.008 0.000 0.249 111 V C 0.273 176.331 176.094 -0.059 0.000 1.184 111 V CA 0.311 62.558 62.300 -0.088 0.000 1.106 111 V CB 0.949 32.728 31.823 -0.073 0.000 0.826 111 V HN 0.290 nan 8.190 nan 0.000 0.465 112 C N 1.899 121.146 119.300 -0.088 0.000 2.362 112 C HA 0.525 4.981 4.460 -0.008 0.000 0.309 112 C C -0.002 174.955 174.990 -0.055 0.000 1.110 112 C CA -1.204 57.783 59.018 -0.052 0.000 1.485 112 C CB -0.495 27.225 27.740 -0.033 0.000 1.949 112 C HN 0.474 nan 8.230 nan 0.000 0.419 113 E N 1.954 122.133 120.200 -0.034 0.000 2.159 113 E HA 0.176 4.521 4.350 -0.008 0.000 0.272 113 E C 0.644 177.237 176.600 -0.012 0.000 1.138 113 E CA 0.271 56.655 56.400 -0.026 0.000 0.915 113 E CB -0.056 29.635 29.700 -0.015 0.000 1.028 113 E HN 0.592 nan 8.360 nan 0.000 0.423 114 N N 1.765 120.460 118.700 -0.009 0.000 2.741 114 N HA -0.201 4.534 4.740 -0.008 0.000 0.251 114 N C -0.422 175.103 175.510 0.025 0.000 1.112 114 N CA 0.806 53.867 53.050 0.018 0.000 0.750 114 N CB -1.436 37.063 38.487 0.019 0.000 1.119 114 N HN 0.720 nan 8.380 nan 0.000 0.561 115 I N -2.546 118.033 120.570 0.016 0.000 2.892 115 I HA 0.333 4.498 4.170 -0.008 0.000 0.287 115 I C -1.699 174.454 176.117 0.059 0.000 1.205 115 I CA -1.498 59.818 61.300 0.025 0.000 1.409 115 I CB 0.136 38.149 38.000 0.020 0.000 1.367 115 I HN -0.070 nan 8.210 nan 0.000 0.597 116 P HA 0.320 nan 4.420 nan 0.000 0.267 116 P C -0.827 176.596 177.300 0.206 0.000 1.205 116 P CA 0.393 63.574 63.100 0.135 0.000 0.765 116 P CB 0.461 32.163 31.700 0.004 0.000 0.828 117 I N 2.571 123.318 120.570 0.295 0.000 2.582 117 I HA 0.322 4.487 4.170 -0.008 0.000 0.292 117 I C -0.578 175.598 176.117 0.098 0.000 1.066 117 I CA -1.118 60.295 61.300 0.189 0.000 1.053 117 I CB 2.439 40.546 38.000 0.179 0.000 1.241 117 I HN -0.049 nan 8.210 nan 0.000 0.421 118 V N 6.062 125.971 119.914 -0.009 0.000 2.435 118 V HA 0.378 4.493 4.120 -0.008 0.000 0.290 118 V C -0.311 175.707 176.094 -0.128 0.000 1.030 118 V CA -0.693 61.491 62.300 -0.193 0.000 0.881 118 V CB 1.847 33.544 31.823 -0.209 0.000 0.983 118 V HN 0.415 nan 8.190 nan 0.000 0.445 119 L N 5.429 126.585 121.223 -0.112 0.000 2.292 119 L HA 0.586 4.921 4.340 -0.008 0.000 0.284 119 L C -0.455 176.359 176.870 -0.092 0.000 1.065 119 L CA 0.467 55.339 54.840 0.054 0.000 0.806 119 L CB 0.882 43.110 42.059 0.281 0.000 1.175 119 L HN 0.796 nan 8.230 nan 0.000 0.431 120 C N 3.888 123.123 119.300 -0.109 0.000 2.364 120 C HA 0.689 5.144 4.460 -0.008 0.000 0.324 120 C C 0.612 175.309 174.990 -0.488 0.000 1.234 120 C CA -0.981 57.807 59.018 -0.383 0.000 1.417 120 C CB 0.761 28.187 27.740 -0.523 0.000 2.101 120 C HN 0.979 nan 8.230 nan 0.000 0.466 121 G N 3.053 111.518 108.800 -0.558 0.000 2.475 121 G HA2 0.364 4.319 3.960 -0.008 0.000 0.322 121 G HA3 0.364 4.319 3.960 -0.008 0.000 0.322 121 G C -0.348 174.198 174.900 -0.590 0.000 1.044 121 G CA 0.043 44.488 45.100 -1.091 0.000 1.047 121 G HN 0.724 nan 8.290 nan 0.000 0.436 122 N N 1.371 119.737 118.700 -0.557 0.000 2.434 122 N HA 0.248 4.984 4.740 -0.008 0.000 0.266 122 N C 0.722 176.138 175.510 -0.157 0.000 1.223 122 N CA -0.380 52.499 53.050 -0.285 0.000 0.972 122 N CB 0.457 38.799 38.487 -0.242 0.000 1.207 122 N HN 0.534 nan 8.380 nan 0.000 0.525 123 K N -0.806 119.565 120.400 -0.048 0.000 3.291 123 K HA -0.129 4.186 4.320 -0.008 0.000 0.290 123 K C 0.805 177.412 176.600 0.012 0.000 1.235 123 K CA 0.698 56.986 56.287 0.001 0.000 0.848 123 K CB -2.393 30.103 32.500 -0.006 0.000 1.295 123 K HN 0.412 nan 8.250 nan 0.000 0.497 124 V N -1.285 118.643 119.914 0.024 0.000 3.078 124 V HA -0.220 3.895 4.120 -0.008 0.000 0.265 124 V C 2.095 178.257 176.094 0.115 0.000 1.122 124 V CA 1.910 64.226 62.300 0.026 0.000 1.141 124 V CB -0.416 31.425 31.823 0.029 0.000 0.735 124 V HN 0.427 nan 8.190 nan 0.000 0.498 125 D N 1.045 121.502 120.400 0.096 0.000 2.310 125 D HA -0.109 4.526 4.640 -0.008 0.000 0.212 125 D C 0.948 177.292 176.300 0.073 0.000 0.965 125 D CA 0.527 54.574 54.000 0.078 0.000 0.879 125 D CB -0.186 40.654 40.800 0.068 0.000 0.921 125 D HN 0.533 nan 8.370 nan 0.000 0.510 126 I N 1.738 122.350 120.570 0.070 0.000 2.379 126 I HA -0.020 4.146 4.170 -0.008 0.000 0.290 126 I C 1.371 177.535 176.117 0.079 0.000 1.063 126 I CA -0.554 60.782 61.300 0.061 0.000 1.351 126 I CB 1.182 39.211 38.000 0.047 0.000 1.410 126 I HN -0.283 nan 8.210 nan 0.000 0.505 127 K N 3.385 123.826 120.400 0.068 0.000 2.211 127 K HA -0.154 4.161 4.320 -0.008 0.000 0.204 127 K C 0.298 176.947 176.600 0.081 0.000 1.047 127 K CA 1.143 57.475 56.287 0.074 0.000 0.935 127 K CB -0.350 32.175 32.500 0.043 0.000 0.728 127 K HN 0.532 nan 8.250 nan 0.000 0.452 128 D N 1.109 121.547 120.400 0.063 0.000 2.564 128 D HA 0.044 4.679 4.640 -0.008 0.000 0.226 128 D C -0.471 175.864 176.300 0.058 0.000 1.149 128 D CA -0.126 53.907 54.000 0.056 0.000 0.994 128 D CB 0.137 40.961 40.800 0.040 0.000 1.029 128 D HN -0.076 nan 8.370 nan 0.000 0.517 129 R N 2.041 122.586 120.500 0.074 0.000 2.357 129 R HA 0.189 4.524 4.340 -0.008 0.000 0.296 129 R C 0.709 177.031 176.300 0.038 0.000 1.052 129 R CA -0.393 55.739 56.100 0.053 0.000 0.988 129 R CB 0.669 31.005 30.300 0.060 0.000 1.025 129 R HN 0.058 nan 8.270 nan 0.000 0.469 130 K N 2.546 122.962 120.400 0.027 0.000 2.240 130 K HA 0.123 4.438 4.320 -0.008 0.000 0.202 130 K C 0.167 176.760 176.600 -0.011 0.000 1.053 130 K CA 0.603 56.900 56.287 0.016 0.000 0.973 130 K CB 0.353 32.870 32.500 0.027 0.000 0.924 130 K HN 0.341 nan 8.250 nan 0.000 0.477 131 V N 4.135 124.044 119.914 -0.007 0.000 2.339 131 V HA 0.173 4.288 4.120 -0.008 0.000 0.261 131 V C 0.189 176.230 176.094 -0.090 0.000 1.058 131 V CA -0.383 61.870 62.300 -0.079 0.000 0.897 131 V CB 0.302 32.102 31.823 -0.037 0.000 1.052 131 V HN 0.098 nan 8.190 nan 0.000 0.480 132 K N 2.648 122.979 120.400 -0.114 0.000 2.132 132 K HA 0.669 4.984 4.320 -0.008 0.000 0.241 132 K C 1.495 178.017 176.600 -0.131 0.000 1.000 132 K CA -0.134 56.099 56.287 -0.092 0.000 0.911 132 K CB 1.303 33.790 32.500 -0.022 0.000 1.093 132 K HN 0.489 nan 8.250 nan 0.000 0.460 133 A N 1.418 124.187 122.820 -0.085 0.000 1.927 133 A HA -0.235 4.080 4.320 -0.008 0.000 0.220 133 A C 1.744 179.260 177.584 -0.114 0.000 1.185 133 A CA 1.709 53.688 52.037 -0.096 0.000 0.639 133 A CB -0.382 18.613 19.000 -0.009 0.000 0.820 133 A HN 0.576 nan 8.150 nan 0.000 0.451 134 K N 0.065 120.416 120.400 -0.082 0.000 2.152 134 K HA -0.060 4.255 4.320 -0.008 0.000 0.206 134 K C 2.071 178.602 176.600 -0.116 0.000 1.048 134 K CA 1.561 57.800 56.287 -0.080 0.000 0.933 134 K CB -0.483 31.985 32.500 -0.052 0.000 0.721 134 K HN 0.504 nan 8.250 nan 0.000 0.447 135 S N 0.513 116.111 115.700 -0.171 0.000 2.501 135 S HA 0.143 4.608 4.470 -0.008 0.000 0.220 135 S C 0.927 175.310 174.600 -0.361 0.000 0.997 135 S CA -0.040 58.018 58.200 -0.237 0.000 0.919 135 S CB 0.152 63.187 63.200 -0.276 0.000 0.778 135 S HN 0.168 nan 8.310 nan 0.000 0.523 136 I N 1.858 122.204 120.570 -0.373 0.000 2.363 136 I HA 0.178 4.343 4.170 -0.008 0.000 0.292 136 I C 0.407 176.479 176.117 -0.075 0.000 1.075 136 I CA 0.008 61.069 61.300 -0.400 0.000 1.333 136 I CB 1.006 38.669 38.000 -0.561 0.000 1.415 136 I HN -0.040 nan 8.210 nan 0.000 0.502 137 V N 5.864 125.842 119.914 0.106 0.000 3.283 137 V HA -0.064 4.051 4.120 -0.008 0.000 0.265 137 V C 1.091 177.179 176.094 -0.011 0.000 1.672 137 V CA 0.003 62.304 62.300 0.002 0.000 1.020 137 V CB 0.317 32.126 31.823 -0.023 0.000 0.854 137 V HN 0.694 nan 8.190 nan 0.000 0.408 138 F N 2.412 122.396 119.950 0.057 0.000 2.171 138 F HA -0.213 4.308 4.527 -0.011 0.000 0.300 138 F C 2.374 178.118 175.800 -0.094 0.000 1.090 138 F CA 2.745 60.710 58.000 -0.058 0.000 1.293 138 F CB -0.235 38.692 39.000 -0.122 0.000 1.013 138 F HN 0.638 nan 8.300 nan 0.000 0.486 139 H N -1.206 117.830 119.070 -0.057 0.000 2.387 139 H HA -0.055 4.495 4.556 -0.011 0.000 0.299 139 H C 2.004 177.198 175.328 -0.223 0.000 1.099 139 H CA 1.516 57.477 56.048 -0.145 0.000 1.315 139 H CB -0.814 28.924 29.762 -0.040 0.000 1.380 139 H HN 0.205 nan 8.280 nan 0.000 0.513 140 R N 0.463 120.507 120.500 -0.760 0.000 2.341 140 R HA -0.038 4.297 4.340 -0.008 0.000 0.213 140 R C 1.323 177.414 176.300 -0.348 0.000 1.082 140 R CA 1.079 56.868 56.100 -0.519 0.000 1.017 140 R CB 0.041 30.033 30.300 -0.513 0.000 0.860 140 R HN 0.309 nan 8.270 nan 0.000 0.473 141 K N 0.545 120.692 120.400 -0.422 0.000 2.108 141 K HA 0.039 4.354 4.320 -0.008 0.000 0.204 141 K C 1.532 177.927 176.600 -0.342 0.000 1.036 141 K CA 0.767 56.817 56.287 -0.395 0.000 0.965 141 K CB 0.208 32.386 32.500 -0.538 0.000 0.804 141 K HN -0.199 nan 8.250 nan 0.000 0.454 142 K N 1.321 121.459 120.400 -0.437 0.000 2.577 142 K HA 0.090 4.405 4.320 -0.008 0.000 0.210 142 K C -1.005 175.542 176.600 -0.088 0.000 1.048 142 K CA 0.171 56.307 56.287 -0.253 0.000 1.188 142 K CB -0.702 31.599 32.500 -0.333 0.000 0.910 142 K HN 0.337 nan 8.250 nan 0.000 0.483 143 N N 0.421 119.066 118.700 -0.092 0.000 2.758 143 N HA -0.215 4.520 4.740 -0.008 0.000 0.248 143 N C -1.263 174.286 175.510 0.064 0.000 1.076 143 N CA 0.158 53.212 53.050 0.006 0.000 0.696 143 N CB -0.912 37.608 38.487 0.055 0.000 0.979 143 N HN 0.066 nan 8.380 nan 0.000 0.550 144 L N 0.464 121.684 121.223 -0.005 0.000 2.325 144 L HA 0.426 4.761 4.340 -0.008 0.000 0.279 144 L C 0.589 177.351 176.870 -0.181 0.000 1.054 144 L CA -0.197 54.624 54.840 -0.031 0.000 0.804 144 L CB 1.389 43.479 42.059 0.051 0.000 1.200 144 L HN 0.171 nan 8.230 nan 0.000 0.436 145 Q N 1.708 121.107 119.800 -0.669 0.000 2.259 145 Q HA 0.326 4.661 4.340 -0.008 0.000 0.246 145 Q C -1.672 173.883 176.000 -0.742 0.000 0.920 145 Q CA -0.014 55.209 55.803 -0.966 0.000 0.895 145 Q CB 1.009 28.405 28.738 -2.237 0.000 1.220 145 Q HN 0.443 nan 8.270 nan 0.000 0.439 146 Y N 3.124 122.858 120.300 -0.943 0.000 2.485 146 Y HA 0.597 5.145 4.550 -0.002 0.000 0.345 146 Y C -1.861 173.428 175.900 -1.019 0.000 0.998 146 Y CA -0.843 56.718 58.100 -0.898 0.000 1.059 146 Y CB 1.252 39.012 38.460 -1.168 0.000 1.234 146 Y HN 0.686 nan 8.280 nan 0.000 0.461 147 Y N 2.923 122.229 120.300 -1.656 0.000 2.433 147 Y HA 0.250 4.795 4.550 -0.008 0.000 0.337 147 Y C -0.761 174.350 175.900 -1.314 0.000 1.026 147 Y CA -1.559 55.838 58.100 -1.173 0.000 1.037 147 Y CB 1.351 39.400 38.460 -0.684 0.000 1.245 147 Y HN 0.572 nan 8.280 nan 0.000 0.443 148 D N 4.157 124.279 120.400 -0.464 0.000 2.425 148 D HA 0.335 4.970 4.640 -0.008 0.000 0.247 148 D C -0.097 176.083 176.300 -0.199 0.000 1.147 148 D CA 0.637 54.546 54.000 -0.151 0.000 0.879 148 D CB 0.573 41.459 40.800 0.143 0.000 1.179 148 D HN 0.573 nan 8.370 nan 0.000 0.456 149 I N -1.861 118.602 120.570 -0.178 0.000 3.042 149 I HA 0.604 4.769 4.170 -0.008 0.000 0.310 149 I C -0.668 175.495 176.117 0.078 0.000 1.117 149 I CA -0.925 60.307 61.300 -0.114 0.000 1.003 149 I CB 2.475 40.340 38.000 -0.226 0.000 1.228 149 I HN 0.132 nan 8.210 nan 0.000 0.443 150 S N 2.532 118.363 115.700 0.219 0.000 2.746 150 S HA 0.653 5.119 4.470 -0.008 0.000 0.273 150 S C 0.572 175.329 174.600 0.263 0.000 1.172 150 S CA 0.037 58.371 58.200 0.223 0.000 1.116 150 S CB 1.315 64.673 63.200 0.262 0.000 1.057 150 S HN 1.011 nan 8.310 nan 0.000 0.483 151 A N 5.307 128.287 122.820 0.267 0.000 1.940 151 A HA -0.049 4.266 4.320 -0.008 0.000 0.219 151 A C 2.159 179.860 177.584 0.195 0.000 1.176 151 A CA 1.226 53.466 52.037 0.339 0.000 0.631 151 A CB -0.348 18.862 19.000 0.350 0.000 0.814 151 A HN 0.693 nan 8.150 nan 0.000 0.446 152 K N 0.335 120.821 120.400 0.143 0.000 2.148 152 K HA -0.063 4.252 4.320 -0.008 0.000 0.204 152 K C 2.022 178.673 176.600 0.086 0.000 1.050 152 K CA 1.520 57.863 56.287 0.093 0.000 0.942 152 K CB -0.366 32.179 32.500 0.074 0.000 0.724 152 K HN 0.665 nan 8.250 nan 0.000 0.446 153 S N 0.260 116.034 115.700 0.122 0.000 2.556 153 S HA 0.060 4.525 4.470 -0.008 0.000 0.216 153 S C 0.375 175.062 174.600 0.145 0.000 0.970 153 S CA -0.214 58.057 58.200 0.118 0.000 0.912 153 S CB -0.052 63.223 63.200 0.125 0.000 0.790 153 S HN 0.163 nan 8.310 nan 0.000 0.504 154 N N -0.099 118.697 118.700 0.159 0.000 2.815 154 N HA -0.219 4.516 4.740 -0.008 0.000 0.247 154 N C -0.347 175.334 175.510 0.285 0.000 1.030 154 N CA 1.149 54.305 53.050 0.177 0.000 0.881 154 N CB -2.046 36.471 38.487 0.050 0.000 1.134 154 N HN 0.733 nan 8.380 nan 0.000 0.582 155 Y N 2.527 122.923 120.300 0.161 0.000 2.729 155 Y HA 0.077 4.621 4.550 -0.010 0.000 0.331 155 Y C 1.056 177.054 175.900 0.164 0.000 1.208 155 Y CA 0.257 58.443 58.100 0.143 0.000 1.521 155 Y CB -0.022 38.504 38.460 0.111 0.000 1.233 155 Y HN 0.152 nan 8.280 nan 0.000 0.539 156 N N 3.807 122.277 118.700 -0.383 0.000 2.753 156 N HA -0.336 4.399 4.740 -0.008 0.000 0.251 156 N C 0.717 176.168 175.510 -0.098 0.000 1.097 156 N CA 1.309 54.100 53.050 -0.433 0.000 0.786 156 N CB -1.976 36.017 38.487 -0.824 0.000 1.137 156 N HN 0.803 nan 8.380 nan 0.000 0.566 157 F N 2.003 121.980 119.950 0.044 0.000 2.115 157 F HA -0.268 4.254 4.527 -0.009 0.000 0.300 157 F C 2.358 178.362 175.800 0.340 0.000 1.092 157 F CA 2.399 60.541 58.000 0.236 0.000 1.245 157 F CB 0.132 39.224 39.000 0.153 0.000 0.995 157 F HN 0.275 nan 8.300 nan 0.000 0.481 158 E N 0.202 120.583 120.200 0.301 0.000 2.299 158 E HA -0.136 4.210 4.350 -0.008 0.000 0.193 158 E C 1.729 178.377 176.600 0.080 0.000 0.998 158 E CA 0.532 57.158 56.400 0.377 0.000 0.851 158 E CB -0.381 29.644 29.700 0.542 0.000 0.795 158 E HN 0.295 nan 8.360 nan 0.000 0.492 159 K N 1.161 121.409 120.400 -0.252 0.000 2.020 159 K HA -0.074 4.241 4.320 -0.008 0.000 0.212 159 K C -0.365 175.885 176.600 -0.583 0.000 1.050 159 K CA 1.495 57.385 56.287 -0.663 0.000 0.929 159 K CB -1.753 29.859 32.500 -1.480 0.000 0.714 159 K HN 0.238 nan 8.250 nan 0.000 0.443 160 P HA -0.120 nan 4.420 nan 0.000 0.215 160 P C 1.386 178.418 177.300 -0.446 0.000 1.153 160 P CA 1.280 64.112 63.100 -0.447 0.000 0.853 160 P CB -0.146 31.126 31.700 -0.713 0.000 0.788 161 F N -1.482 118.265 119.950 -0.339 0.000 2.186 161 F HA -0.068 4.455 4.527 -0.007 0.000 0.299 161 F C 2.224 177.913 175.800 -0.186 0.000 1.090 161 F CA 0.689 58.374 58.000 -0.525 0.000 1.307 161 F CB -1.499 36.976 39.000 -0.874 0.000 1.019 161 F HN -0.153 nan 8.300 nan 0.000 0.489 162 L N -0.746 120.455 121.223 -0.038 0.000 2.027 162 L HA -0.162 4.173 4.340 -0.008 0.000 0.206 162 L C 2.171 178.969 176.870 -0.121 0.000 1.074 162 L CA 1.659 56.276 54.840 -0.371 0.000 0.745 162 L CB -1.112 40.586 42.059 -0.601 0.000 0.898 162 L HN 0.303 nan 8.230 nan 0.000 0.433 163 W N -0.013 121.188 121.300 -0.165 0.000 2.338 163 W HA -0.227 4.431 4.660 -0.004 0.000 0.304 163 W C 2.268 178.745 176.519 -0.070 0.000 1.212 163 W CA 2.176 59.481 57.345 -0.066 0.000 1.264 163 W CB -0.226 29.265 29.460 0.053 0.000 1.142 163 W HN 0.141 nan 8.180 nan 0.000 0.512 164 L N 0.243 121.521 121.223 0.092 0.000 2.017 164 L HA -0.225 4.110 4.340 -0.008 0.000 0.208 164 L C 2.744 179.569 176.870 -0.076 0.000 1.073 164 L CA 1.492 56.302 54.840 -0.050 0.000 0.745 164 L CB -1.403 40.606 42.059 -0.084 0.000 0.894 164 L HN 0.103 nan 8.230 nan 0.000 0.432 165 A N 0.202 123.097 122.820 0.125 0.000 1.883 165 A HA -0.242 4.073 4.320 -0.008 0.000 0.217 165 A C 2.354 179.897 177.584 -0.068 0.000 1.186 165 A CA 1.750 53.870 52.037 0.138 0.000 0.624 165 A CB -0.544 18.637 19.000 0.302 0.000 0.822 165 A HN 0.334 nan 8.150 nan 0.000 0.444 166 R N -0.492 119.914 120.500 -0.157 0.000 2.091 166 R HA -0.123 4.212 4.340 -0.008 0.000 0.238 166 R C 2.150 178.279 176.300 -0.286 0.000 1.136 166 R CA 1.508 57.481 56.100 -0.211 0.000 0.959 166 R CB -0.248 29.903 30.300 -0.248 0.000 0.856 166 R HN 0.345 nan 8.270 nan 0.000 0.437 167 K N 0.745 120.871 120.400 -0.457 0.000 2.057 167 K HA -0.082 4.233 4.320 -0.008 0.000 0.206 167 K C 2.179 178.608 176.600 -0.285 0.000 1.050 167 K CA 1.174 57.179 56.287 -0.470 0.000 0.935 167 K CB -0.261 31.790 32.500 -0.749 0.000 0.715 167 K HN 0.215 nan 8.250 nan 0.000 0.439 168 L N 0.638 121.694 121.223 -0.277 0.000 2.109 168 L HA -0.093 4.242 4.340 -0.008 0.000 0.207 168 L C 2.176 178.986 176.870 -0.100 0.000 1.086 168 L CA 0.540 55.229 54.840 -0.251 0.000 0.760 168 L CB -0.252 41.447 42.059 -0.601 0.000 0.910 168 L HN 0.041 nan 8.230 nan 0.000 0.437 169 I N -0.222 120.306 120.570 -0.069 0.000 2.584 169 I HA 0.037 4.202 4.170 -0.008 0.000 0.255 169 I C 1.575 177.682 176.117 -0.017 0.000 1.145 169 I CA 1.112 62.421 61.300 0.014 0.000 1.462 169 I CB -1.475 36.550 38.000 0.040 0.000 1.102 169 I HN 0.411 nan 8.210 nan 0.000 0.433 170 G N 2.158 110.918 108.800 -0.066 0.000 2.204 170 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.244 170 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.244 170 G C -0.158 174.711 174.900 -0.051 0.000 1.062 170 G CA 0.348 45.408 45.100 -0.066 0.000 0.798 170 G HN 0.401 nan 8.290 nan 0.000 0.496 171 D N -0.218 120.146 120.400 -0.060 0.000 2.389 171 D HA 0.426 5.061 4.640 -0.008 0.000 0.256 171 D C -0.674 175.591 176.300 -0.059 0.000 1.239 171 D CA -1.795 52.180 54.000 -0.041 0.000 0.925 171 D CB 1.663 42.454 40.800 -0.015 0.000 1.145 171 D HN 0.076 nan 8.370 nan 0.000 0.542 172 P HA -0.060 nan 4.420 nan 0.000 0.222 172 P C 0.342 177.619 177.300 -0.039 0.000 1.147 172 P CA 0.560 63.626 63.100 -0.057 0.000 0.790 172 P CB 0.498 32.176 31.700 -0.037 0.000 0.780 173 N N -0.388 118.296 118.700 -0.026 0.000 2.268 173 N HA 0.062 4.797 4.740 -0.008 0.000 0.204 173 N C 0.499 176.002 175.510 -0.013 0.000 1.124 173 N CA -0.278 52.764 53.050 -0.013 0.000 0.838 173 N CB -0.120 38.367 38.487 -0.000 0.000 0.994 173 N HN 0.152 nan 8.380 nan 0.000 0.489 174 L N 1.969 123.175 121.223 -0.028 0.000 2.490 174 L HA 0.076 4.411 4.340 -0.008 0.000 0.274 174 L C 0.157 176.993 176.870 -0.057 0.000 1.201 174 L CA 0.657 55.486 54.840 -0.019 0.000 0.869 174 L CB 0.267 42.313 42.059 -0.021 0.000 1.123 174 L HN 0.009 nan 8.230 nan 0.000 0.484 175 E N 3.944 124.145 120.200 0.001 0.000 2.317 175 E HA 0.324 4.669 4.350 -0.008 0.000 0.270 175 E C -1.290 175.417 176.600 0.177 0.000 0.885 175 E CA -0.559 55.840 56.400 -0.001 0.000 0.760 175 E CB 1.588 31.320 29.700 0.052 0.000 1.227 175 E HN 0.230 nan 8.360 nan 0.000 0.434 176 F N 1.737 121.758 119.950 0.119 0.000 2.445 176 F HA 0.026 4.548 4.527 -0.009 0.000 0.359 176 F C 1.796 177.685 175.800 0.148 0.000 1.101 176 F CA -0.972 57.129 58.000 0.168 0.000 1.177 176 F CB 0.505 39.635 39.000 0.215 0.000 1.110 176 F HN 0.265 nan 8.300 nan 0.000 0.522 177 V N 1.076 121.197 119.914 0.345 0.000 2.548 177 V HA 0.328 4.443 4.120 -0.008 0.000 0.249 177 V C 0.767 176.969 176.094 0.180 0.000 1.055 177 V CA 1.087 63.514 62.300 0.212 0.000 1.065 177 V CB -0.935 30.983 31.823 0.158 0.000 0.681 177 V HN 0.702 nan 8.190 nan 0.000 0.462 178 A N -0.380 122.564 122.820 0.206 0.000 2.594 178 A HA 0.738 5.053 4.320 -0.008 0.000 0.295 178 A C -0.578 177.105 177.584 0.165 0.000 1.071 178 A CA -0.832 51.297 52.037 0.153 0.000 0.685 178 A CB 1.298 20.347 19.000 0.082 0.000 1.285 178 A HN 0.120 nan 8.150 nan 0.000 0.405 179 M N 1.843 121.524 119.600 0.136 0.000 2.245 179 M HA 0.243 4.718 4.480 -0.008 0.000 0.344 179 M C -1.984 174.311 176.300 -0.009 0.000 1.170 179 M CA -1.292 54.079 55.300 0.118 0.000 1.135 179 M CB -0.401 32.265 32.600 0.110 0.000 1.574 179 M HN 0.439 nan 8.290 nan 0.000 0.452 180 P HA 0.184 nan 4.420 nan 0.000 0.270 180 P C -0.937 176.164 177.300 -0.332 0.000 1.223 180 P CA -0.401 62.501 63.100 -0.330 0.000 0.785 180 P CB 0.342 31.660 31.700 -0.637 0.000 0.923 181 A N 2.448 125.046 122.820 -0.371 0.000 2.451 181 A HA 0.372 4.687 4.320 -0.008 0.000 0.266 181 A C -0.143 177.202 177.584 -0.398 0.000 1.119 181 A CA -0.022 51.834 52.037 -0.301 0.000 0.786 181 A CB -0.873 17.987 19.000 -0.234 0.000 1.061 181 A HN 0.464 nan 8.150 nan 0.000 0.503 182 L N 1.980 123.012 121.223 -0.319 0.000 2.333 182 L HA 0.651 4.986 4.340 -0.008 0.000 0.269 182 L C 0.800 177.529 176.870 -0.235 0.000 1.010 182 L CA -0.972 53.653 54.840 -0.358 0.000 0.818 182 L CB 1.809 43.628 42.059 -0.400 0.000 1.306 182 L HN 0.754 nan 8.230 nan 0.000 0.430 183 A N 2.551 125.240 122.820 -0.217 0.000 2.546 183 A HA 0.345 4.661 4.320 -0.008 0.000 0.243 183 A C -2.256 175.261 177.584 -0.111 0.000 1.063 183 A CA -0.762 51.193 52.037 -0.137 0.000 0.757 183 A CB -0.830 18.103 19.000 -0.111 0.000 0.991 183 A HN 0.396 nan 8.150 nan 0.000 0.503 184 P HA 0.139 nan 4.420 nan 0.000 0.265 184 P C -2.436 174.844 177.300 -0.033 0.000 1.187 184 P CA -0.574 62.495 63.100 -0.050 0.000 0.766 184 P CB -0.361 31.317 31.700 -0.037 0.000 0.820 185 P HA -0.008 nan 4.420 nan 0.000 0.262 185 P C 0.399 177.704 177.300 0.007 0.000 1.182 185 P CA 0.624 63.727 63.100 0.006 0.000 0.761 185 P CB 0.354 32.067 31.700 0.022 0.000 0.795 186 E N 1.174 121.383 120.200 0.015 0.000 2.276 186 E HA 0.051 4.396 4.350 -0.008 0.000 0.193 186 E C 0.659 177.272 176.600 0.021 0.000 0.983 186 E CA 0.337 56.746 56.400 0.015 0.000 0.861 186 E CB 0.299 30.009 29.700 0.016 0.000 0.817 186 E HN 0.361 nan 8.360 nan 0.000 0.485 187 V N -2.102 117.830 119.914 0.030 0.000 3.001 187 V HA 0.534 4.650 4.120 -0.008 0.000 0.314 187 V C -0.277 175.836 176.094 0.031 0.000 1.099 187 V CA -1.093 61.225 62.300 0.029 0.000 0.989 187 V CB 2.130 33.975 31.823 0.037 0.000 1.040 187 V HN -0.242 nan 8.190 nan 0.000 0.434 188 V N 3.685 123.612 119.914 0.022 0.000 2.427 188 V HA 0.469 4.584 4.120 -0.008 0.000 0.286 188 V C 0.142 176.240 176.094 0.007 0.000 1.034 188 V CA -0.303 62.007 62.300 0.017 0.000 0.893 188 V CB 1.484 33.311 31.823 0.007 0.000 0.982 188 V HN 0.979 nan 8.190 nan 0.000 0.452 189 M N 5.222 124.821 119.600 -0.000 0.000 2.094 189 M HA 0.323 4.798 4.480 -0.008 0.000 0.348 189 M C -0.178 176.071 176.300 -0.085 0.000 1.267 189 M CA -0.520 54.745 55.300 -0.057 0.000 1.125 189 M CB 0.354 32.889 32.600 -0.108 0.000 1.527 189 M HN 0.690 nan 8.290 nan 0.000 0.447 190 D N 6.736 127.088 120.400 -0.079 0.000 2.520 190 D HA 0.033 4.668 4.640 -0.008 0.000 0.243 190 D C -1.862 174.371 176.300 -0.111 0.000 1.160 190 D CA -1.004 52.949 54.000 -0.079 0.000 0.877 190 D CB 1.100 41.856 40.800 -0.074 0.000 1.150 190 D HN 0.406 nan 8.370 nan 0.000 0.494 191 P HA -0.080 nan 4.420 nan 0.000 0.218 191 P C 0.892 178.149 177.300 -0.071 0.000 1.149 191 P CA 1.476 64.539 63.100 -0.063 0.000 0.817 191 P CB 0.091 31.776 31.700 -0.025 0.000 0.785 192 A N -0.571 122.203 122.820 -0.076 0.000 1.898 192 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 192 A C 2.120 179.623 177.584 -0.134 0.000 1.181 192 A CA 1.345 53.331 52.037 -0.085 0.000 0.620 192 A CB -1.598 17.356 19.000 -0.076 0.000 0.819 192 A HN 0.155 nan 8.150 nan 0.000 0.442 193 L N -0.290 120.824 121.223 -0.181 0.000 2.056 193 L HA 0.007 4.342 4.340 -0.008 0.000 0.207 193 L C 2.660 179.332 176.870 -0.330 0.000 1.078 193 L CA 2.011 56.657 54.840 -0.324 0.000 0.749 193 L CB -0.740 41.141 42.059 -0.296 0.000 0.901 193 L HN 0.335 nan 8.230 nan 0.000 0.433 194 A N -0.468 122.227 122.820 -0.210 0.000 1.908 194 A HA -0.133 4.182 4.320 -0.008 0.000 0.218 194 A C 2.441 180.045 177.584 0.032 0.000 1.181 194 A CA 1.868 53.810 52.037 -0.158 0.000 0.627 194 A CB -1.130 17.675 19.000 -0.324 0.000 0.818 194 A HN 0.558 nan 8.150 nan 0.000 0.445 195 A N -0.826 121.996 122.820 0.002 0.000 1.898 195 A HA -0.189 4.126 4.320 -0.008 0.000 0.216 195 A C 2.216 179.844 177.584 0.074 0.000 1.181 195 A CA 1.749 53.820 52.037 0.056 0.000 0.620 195 A CB -0.593 18.417 19.000 0.018 0.000 0.819 195 A HN 0.678 nan 8.150 nan 0.000 0.442 196 Q N -1.689 118.101 119.800 -0.016 0.000 2.050 196 Q HA -0.233 4.102 4.340 -0.008 0.000 0.202 196 Q C 1.830 177.904 176.000 0.122 0.000 0.980 196 Q CA 1.965 57.766 55.803 -0.004 0.000 0.840 196 Q CB -0.323 28.321 28.738 -0.157 0.000 0.898 196 Q HN 0.670 nan 8.270 nan 0.000 0.424 197 Y N 1.249 121.610 120.300 0.101 0.000 2.224 197 Y HA -0.160 4.382 4.550 -0.013 0.000 0.289 197 Y C 2.075 178.064 175.900 0.149 0.000 1.146 197 Y CA 1.421 59.593 58.100 0.119 0.000 1.182 197 Y CB -0.333 38.200 38.460 0.121 0.000 0.983 197 Y HN 0.289 nan 8.280 nan 0.000 0.524 198 E N -1.270 119.129 120.200 0.331 0.000 2.077 198 E HA -0.246 4.100 4.350 -0.008 0.000 0.193 198 E C 2.209 178.935 176.600 0.211 0.000 0.989 198 E CA 1.186 57.741 56.400 0.260 0.000 0.800 198 E CB -0.365 29.480 29.700 0.241 0.000 0.746 198 E HN 0.534 nan 8.360 nan 0.000 0.452 199 H N 1.032 120.174 119.070 0.121 0.000 2.321 199 H HA -0.140 4.410 4.556 -0.009 0.000 0.300 199 H C 1.228 176.608 175.328 0.088 0.000 1.087 199 H CA 1.701 57.801 56.048 0.085 0.000 1.319 199 H CB 0.241 30.038 29.762 0.058 0.000 1.379 199 H HN 0.111 nan 8.280 nan 0.000 0.501 200 D N 0.819 121.268 120.400 0.081 0.000 2.149 200 D HA -0.135 4.501 4.640 -0.008 0.000 0.198 200 D C 2.608 178.904 176.300 -0.007 0.000 0.990 200 D CA 0.677 54.693 54.000 0.026 0.000 0.839 200 D CB -0.344 40.554 40.800 0.164 0.000 0.948 200 D HN 0.399 nan 8.370 nan 0.000 0.460 201 L N 0.656 121.913 121.223 0.057 0.000 2.056 201 L HA -0.150 4.185 4.340 -0.008 0.000 0.207 201 L C 2.341 179.213 176.870 0.003 0.000 1.078 201 L CA 1.118 55.987 54.840 0.049 0.000 0.749 201 L CB -0.330 41.803 42.059 0.124 0.000 0.901 201 L HN 0.017 nan 8.230 nan 0.000 0.433 202 E N -0.300 119.886 120.200 -0.023 0.000 2.023 202 E HA -0.213 4.132 4.350 -0.008 0.000 0.196 202 E C 2.230 178.772 176.600 -0.098 0.000 1.003 202 E CA 1.592 57.962 56.400 -0.050 0.000 0.809 202 E CB -0.264 29.408 29.700 -0.048 0.000 0.755 202 E HN 0.199 nan 8.360 nan 0.000 0.449 203 V N 1.717 121.510 119.914 -0.202 0.000 2.231 203 V HA -0.367 3.748 4.120 -0.008 0.000 0.250 203 V C 2.408 178.448 176.094 -0.090 0.000 1.058 203 V CA 2.172 64.369 62.300 -0.171 0.000 1.022 203 V CB -0.994 30.691 31.823 -0.230 0.000 0.640 203 V HN 0.403 nan 8.190 nan 0.000 0.445 204 A N -0.782 121.994 122.820 -0.074 0.000 1.986 204 A HA -0.335 3.980 4.320 -0.008 0.000 0.220 204 A C 2.145 179.701 177.584 -0.047 0.000 1.171 204 A CA 2.322 54.327 52.037 -0.054 0.000 0.640 204 A CB -0.596 18.375 19.000 -0.049 0.000 0.811 204 A HN 0.594 nan 8.150 nan 0.000 0.451 205 Q N -0.165 119.614 119.800 -0.035 0.000 2.224 205 Q HA -0.098 4.237 4.340 -0.008 0.000 0.203 205 Q C 1.884 177.861 176.000 -0.037 0.000 0.970 205 Q CA 2.349 58.136 55.803 -0.026 0.000 0.865 205 Q CB -0.354 28.382 28.738 -0.004 0.000 0.922 205 Q HN 0.762 nan 8.270 nan 0.000 0.445 206 T N -3.918 110.612 114.554 -0.039 0.000 3.071 206 T HA 0.119 4.464 4.350 -0.008 0.000 0.239 206 T C 1.103 175.781 174.700 -0.036 0.000 0.997 206 T CA 0.342 62.421 62.100 -0.034 0.000 1.134 206 T CB -1.041 67.811 68.868 -0.027 0.000 0.928 206 T HN 0.360 nan 8.240 nan 0.000 0.453 207 T N 0.000 114.531 114.554 -0.039 0.000 3.816 207 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 207 T CA 0.000 62.079 62.100 -0.034 0.000 1.349 207 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658