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 1q82_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.653 176.600 0.088 0.000 0.988 1 K CA 0.000 56.338 56.287 0.085 0.000 0.838 1 K CB 0.000 32.593 32.500 0.154 0.000 1.064 2 P HA 0.184 nan 4.420 nan 0.000 0.274 2 P C 0.842 178.198 177.300 0.092 0.000 1.231 2 P CA -0.372 62.761 63.100 0.055 0.000 0.790 2 P CB 0.595 32.307 31.700 0.019 0.000 0.951 3 G N 0.752 109.595 108.800 0.072 0.000 2.471 3 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 3 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 3 G C 1.396 176.331 174.900 0.059 0.000 1.125 3 G CA 0.618 45.773 45.100 0.093 0.000 0.775 3 G HN 0.594 nan 8.290 nan 0.000 0.548 4 A N 0.873 123.701 122.820 0.013 0.000 1.986 4 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 4 A C 2.370 179.903 177.584 -0.084 0.000 1.171 4 A CA 1.866 53.887 52.037 -0.027 0.000 0.640 4 A CB -0.350 18.630 19.000 -0.033 0.000 0.811 4 A HN 0.427 nan 8.150 nan 0.000 0.451 5 M N -2.808 116.706 119.600 -0.144 0.000 2.394 5 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 5 M C 0.815 176.742 176.300 -0.622 0.000 1.073 5 M CA 1.226 56.264 55.300 -0.437 0.000 1.111 5 M CB 0.033 32.219 32.600 -0.690 0.000 1.401 5 M HN 0.579 nan 8.290 nan 0.000 0.448 6 Y N -1.508 118.797 120.300 0.008 0.000 2.610 6 Y HA 0.221 4.770 4.550 -0.000 0.000 0.254 6 Y C 1.814 177.726 175.900 0.020 0.000 1.110 6 Y CA -0.543 57.570 58.100 0.022 0.000 1.238 6 Y CB 0.007 38.489 38.460 0.038 0.000 1.322 6 Y HN 0.128 nan 8.280 nan 0.000 0.547 7 R N 0.675 121.243 120.500 0.114 0.000 2.328 7 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 7 R C -0.746 175.566 176.300 0.020 0.000 1.056 7 R CA 0.673 56.809 56.100 0.060 0.000 1.016 7 R CB -0.560 29.758 30.300 0.030 0.000 0.872 7 R HN 0.297 nan 8.270 nan 0.000 0.471 8 N N 0.074 118.784 118.700 0.017 0.000 2.456 8 N HA 0.127 4.867 4.740 -0.000 0.000 0.296 8 N C -0.952 174.553 175.510 -0.009 0.000 1.102 8 N CA -0.579 52.465 53.050 -0.010 0.000 0.924 8 N CB 1.917 40.394 38.487 -0.018 0.000 1.186 8 N HN -0.063 nan 8.380 nan 0.000 0.492 9 S N 0.293 115.966 115.700 -0.045 0.000 2.849 9 S HA 0.011 4.481 4.470 -0.000 0.000 0.244 9 S C 1.139 175.724 174.600 -0.026 0.000 1.297 9 S CA -0.456 57.708 58.200 -0.061 0.000 1.241 9 S CB -0.459 62.668 63.200 -0.121 0.000 0.958 9 S HN 0.662 nan 8.310 nan 0.000 0.489 10 S N 0.509 116.208 115.700 -0.000 0.000 2.478 10 S HA 0.183 4.653 4.470 -0.000 0.000 0.222 10 S C 0.690 175.310 174.600 0.033 0.000 1.008 10 S CA 0.010 58.215 58.200 0.009 0.000 0.928 10 S CB 0.122 63.323 63.200 0.001 0.000 0.781 10 S HN 0.355 nan 8.310 nan 0.000 0.518 11 K N 2.013 122.453 120.400 0.067 0.000 2.107 11 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 11 K C -2.666 174.020 176.600 0.143 0.000 1.012 11 K CA -1.957 54.394 56.287 0.106 0.000 0.920 11 K CB -0.056 32.532 32.500 0.147 0.000 1.033 11 K HN 0.105 nan 8.250 nan 0.000 0.478 12 P HA 0.036 nan 4.420 nan 0.000 0.272 12 P C -1.247 176.256 177.300 0.337 0.000 1.230 12 P CA -0.289 62.915 63.100 0.173 0.000 0.788 12 P CB 0.554 32.336 31.700 0.137 0.000 0.949 13 A N 1.871 124.886 122.820 0.325 0.000 2.492 13 A HA 0.202 4.522 4.320 -0.000 0.000 0.254 13 A C -1.003 176.867 177.584 0.478 0.000 1.091 13 A CA 0.338 52.686 52.037 0.519 0.000 0.768 13 A CB -0.782 18.375 19.000 0.261 0.000 1.028 13 A HN 0.525 nan 8.150 nan 0.000 0.498 14 Y N 2.985 123.401 120.300 0.193 0.000 2.426 14 Y HA 0.436 4.986 4.550 -0.000 0.000 0.325 14 Y C 0.935 176.821 175.900 -0.022 0.000 0.989 14 Y CA -0.068 58.017 58.100 -0.024 0.000 1.284 14 Y CB 1.618 39.967 38.460 -0.185 0.000 1.104 14 Y HN 0.769 nan 8.280 nan 0.000 0.481 15 T N 0.127 114.650 114.554 -0.052 0.000 3.147 15 T HA 0.230 4.580 4.350 -0.000 0.000 0.275 15 T C 0.157 174.805 174.700 -0.086 0.000 0.879 15 T CA -0.395 61.678 62.100 -0.045 0.000 0.863 15 T CB 0.027 68.945 68.868 0.084 0.000 1.236 15 T HN 0.296 nan 8.240 nan 0.000 0.582 16 R N 3.014 123.473 120.500 -0.068 0.000 2.435 16 R HA 0.273 4.613 4.340 -0.000 0.000 0.325 16 R C 1.097 177.336 176.300 -0.102 0.000 1.149 16 R CA -0.181 55.908 56.100 -0.018 0.000 0.995 16 R CB -0.263 30.166 30.300 0.215 0.000 1.008 16 R HN 0.471 nan 8.270 nan 0.000 0.470 17 R N 1.842 122.267 120.500 -0.125 0.000 2.241 17 R HA -0.124 4.216 4.340 -0.000 0.000 0.224 17 R C 1.226 177.416 176.300 -0.182 0.000 1.101 17 R CA 0.920 56.941 56.100 -0.132 0.000 0.995 17 R CB 0.227 30.472 30.300 -0.093 0.000 0.870 17 R HN 0.596 nan 8.270 nan 0.000 0.463 18 E N -0.068 119.942 120.200 -0.315 0.000 2.418 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 18 E C 0.472 176.700 176.600 -0.620 0.000 1.026 18 E CA 1.037 57.127 56.400 -0.515 0.000 0.862 18 E CB -0.074 29.183 29.700 -0.738 0.000 0.799 18 E HN 0.532 nan 8.360 nan 0.000 0.518 19 Y N 0.301 120.571 120.300 -0.052 0.000 2.588 19 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 19 Y C 0.608 176.489 175.900 -0.031 0.000 1.157 19 Y CA -0.487 57.594 58.100 -0.031 0.000 1.215 19 Y CB 0.927 39.378 38.460 -0.015 0.000 1.245 19 Y HN -0.144 nan 8.280 nan 0.000 0.534 20 I N 0.877 121.455 120.570 0.012 0.000 2.499 20 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 20 I C -0.437 175.669 176.117 -0.018 0.000 1.048 20 I CA -0.819 60.472 61.300 -0.015 0.000 1.062 20 I CB 2.046 39.927 38.000 -0.198 0.000 1.238 20 I HN -0.048 nan 8.210 nan 0.000 0.426 21 S N 2.829 118.543 115.700 0.023 0.000 2.677 21 S HA 0.825 5.295 4.470 -0.000 0.000 0.304 21 S C 0.492 175.104 174.600 0.020 0.000 1.108 21 S CA -0.154 58.052 58.200 0.010 0.000 0.944 21 S CB 1.861 65.072 63.200 0.017 0.000 1.127 21 S HN 1.302 nan 8.310 nan 0.000 0.511 22 G N 0.474 109.279 108.800 0.009 0.000 2.246 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 22 G C -0.246 174.656 174.900 0.003 0.000 1.055 22 G CA 0.173 45.281 45.100 0.012 0.000 0.851 22 G HN 0.861 nan 8.290 nan 0.000 0.500 23 I N 0.985 121.546 120.570 -0.014 0.000 2.371 23 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 23 I C -1.386 174.706 176.117 -0.042 0.000 1.028 23 I CA -2.089 59.191 61.300 -0.034 0.000 1.345 23 I CB 0.927 38.897 38.000 -0.051 0.000 1.407 23 I HN -0.066 nan 8.210 nan 0.000 0.501 24 P HA 0.093 nan 4.420 nan 0.000 0.266 24 P C 0.256 177.506 177.300 -0.083 0.000 1.195 24 P CA -0.189 62.881 63.100 -0.050 0.000 0.768 24 P CB 0.495 32.170 31.700 -0.041 0.000 0.838 25 G N 1.703 110.484 108.800 -0.032 0.000 2.594 25 G HA2 0.166 4.126 3.960 -0.000 0.000 0.243 25 G HA3 0.166 4.126 3.960 -0.000 0.000 0.243 25 G C -0.395 174.482 174.900 -0.037 0.000 1.229 25 G CA -0.490 44.596 45.100 -0.022 0.000 0.843 25 G HN 0.538 nan 8.290 nan 0.000 0.578 26 K N 0.127 120.518 120.400 -0.014 0.000 2.237 26 K HA 0.213 4.533 4.320 -0.000 0.000 0.270 26 K C 0.858 177.607 176.600 0.248 0.000 1.015 26 K CA -0.413 55.916 56.287 0.070 0.000 0.949 26 K CB 0.619 33.154 32.500 0.058 0.000 0.976 26 K HN 0.398 nan 8.250 nan 0.000 0.472 27 K N 2.741 123.424 120.400 0.472 0.000 2.426 27 K HA 0.158 4.478 4.320 -0.000 0.000 0.193 27 K C 0.002 176.639 176.600 0.062 0.000 1.028 27 K CA 0.107 56.487 56.287 0.154 0.000 1.047 27 K CB 0.068 32.539 32.500 -0.048 0.000 0.821 27 K HN 0.544 nan 8.250 nan 0.000 0.513 28 I N 1.774 122.387 120.570 0.071 0.000 2.483 28 I HA -0.049 4.121 4.170 -0.000 0.000 0.291 28 I C 1.419 177.539 176.117 0.006 0.000 1.112 28 I CA -0.374 60.901 61.300 -0.042 0.000 1.350 28 I CB 1.099 39.001 38.000 -0.163 0.000 1.419 28 I HN 0.127 nan 8.210 nan 0.000 0.523 29 A N 6.402 129.214 122.820 -0.013 0.000 1.858 29 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 29 A C 0.834 178.461 177.584 0.072 0.000 1.190 29 A CA 1.340 53.399 52.037 0.037 0.000 0.617 29 A CB -0.053 18.966 19.000 0.031 0.000 0.827 29 A HN 0.797 nan 8.150 nan 0.000 0.443 30 Q N -4.292 115.515 119.800 0.012 0.000 2.501 30 Q HA 0.642 4.982 4.340 -0.000 0.000 0.288 30 Q C -0.723 175.241 176.000 -0.059 0.000 1.051 30 Q CA -0.653 55.215 55.803 0.107 0.000 0.788 30 Q CB 1.300 30.111 28.738 0.121 0.000 1.469 30 Q HN 0.183 nan 8.270 nan 0.000 0.416 31 F N -0.656 119.319 119.950 0.041 0.000 2.680 31 F HA 0.230 4.757 4.527 -0.000 0.000 0.290 31 F C -0.048 175.817 175.800 0.109 0.000 1.114 31 F CA 0.110 58.119 58.000 0.015 0.000 1.333 31 F CB 1.042 40.032 39.000 -0.016 0.000 1.091 31 F HN 0.387 nan 8.300 nan 0.000 0.606 32 D N 1.315 121.893 120.400 0.297 0.000 2.303 32 D HA 0.473 5.113 4.640 -0.000 0.000 0.236 32 D C -0.269 176.167 176.300 0.225 0.000 1.068 32 D CA 0.183 54.337 54.000 0.256 0.000 0.830 32 D CB 1.981 42.914 40.800 0.221 0.000 1.109 32 D HN 0.043 nan 8.370 nan 0.000 0.496 33 M N 0.198 119.964 119.600 0.277 0.000 2.727 33 M HA 0.558 5.038 4.480 -0.000 0.000 0.300 33 M C 0.844 177.255 176.300 0.184 0.000 1.246 33 M CA -0.423 55.043 55.300 0.277 0.000 0.835 33 M CB 2.350 35.215 32.600 0.442 0.000 1.755 33 M HN 0.559 nan 8.290 nan 0.000 0.473 34 G N 0.921 109.728 108.800 0.012 0.000 2.528 34 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.262 34 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.262 34 G C -0.496 174.254 174.900 -0.250 0.000 1.200 34 G CA -0.492 44.320 45.100 -0.480 0.000 0.951 34 G HN 0.740 nan 8.290 nan 0.000 0.566 35 N N 2.802 121.345 118.700 -0.262 0.000 2.895 35 N HA 0.130 4.870 4.740 -0.000 0.000 0.277 35 N C 1.315 176.826 175.510 0.001 0.000 1.185 35 N CA 0.643 53.646 53.050 -0.079 0.000 1.106 35 N CB 0.059 38.537 38.487 -0.015 0.000 1.422 35 N HN 0.642 nan 8.380 nan 0.000 0.521 36 N N -0.336 118.373 118.700 0.015 0.000 2.515 36 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 36 N C 1.601 177.131 175.510 0.033 0.000 1.109 36 N CA 0.348 53.426 53.050 0.046 0.000 0.903 36 N CB -0.006 38.523 38.487 0.070 0.000 0.969 36 N HN 0.285 nan 8.380 nan 0.000 0.450 37 G N -0.610 108.203 108.800 0.021 0.000 2.430 37 G HA2 0.161 4.121 3.960 -0.000 0.000 0.216 37 G HA3 0.161 4.121 3.960 -0.000 0.000 0.216 37 G C 0.503 175.410 174.900 0.011 0.000 1.146 37 G CA 0.417 45.526 45.100 0.014 0.000 0.793 37 G HN 0.595 nan 8.290 nan 0.000 0.537 38 A N -0.266 122.567 122.820 0.022 0.000 2.279 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.303 38 A C 0.595 178.191 177.584 0.020 0.000 1.108 38 A CA 0.184 52.233 52.037 0.020 0.000 0.830 38 A CB 0.842 19.868 19.000 0.043 0.000 1.106 38 A HN 0.558 nan 8.150 nan 0.000 0.493 39 G N -0.472 108.320 108.800 -0.013 0.000 2.461 39 G HA2 0.546 4.506 3.960 -0.000 0.000 0.329 39 G HA3 0.546 4.506 3.960 -0.000 0.000 0.329 39 G C -2.744 172.112 174.900 -0.073 0.000 1.170 39 G CA -1.676 43.389 45.100 -0.058 0.000 0.935 39 G HN 0.433 nan 8.290 nan 0.000 0.492 40 P HA 0.057 nan 4.420 nan 0.000 0.229 40 P C 0.609 177.852 177.300 -0.095 0.000 1.485 40 P CA 0.564 63.433 63.100 -0.384 0.000 1.217 40 P CB -0.327 30.876 31.700 -0.828 0.000 1.852 41 T N -2.221 112.345 114.554 0.021 0.000 3.258 41 T HA 0.239 4.589 4.350 -0.000 0.000 0.259 41 T C 0.033 174.674 174.700 -0.100 0.000 0.963 41 T CA -0.469 61.596 62.100 -0.060 0.000 0.919 41 T CB -0.677 68.108 68.868 -0.139 0.000 1.110 41 T HN -0.014 nan 8.240 nan 0.000 0.550 42 Y N 1.030 121.364 120.300 0.057 0.000 2.453 42 Y HA 0.470 5.020 4.550 -0.000 0.000 0.326 42 Y C -1.346 174.646 175.900 0.153 0.000 1.186 42 Y CA -2.407 55.775 58.100 0.137 0.000 1.200 42 Y CB 0.953 39.561 38.460 0.247 0.000 1.247 42 Y HN -0.006 nan 8.280 nan 0.000 0.482 43 P HA -0.008 nan 4.420 nan 0.000 0.214 43 P C -0.534 176.885 177.300 0.198 0.000 1.162 43 P CA 1.123 64.331 63.100 0.180 0.000 0.874 43 P CB 0.231 32.007 31.700 0.127 0.000 0.784 44 A N -0.169 122.779 122.820 0.213 0.000 2.312 44 A HA 0.508 4.828 4.320 -0.000 0.000 0.326 44 A C -0.459 177.215 177.584 0.151 0.000 1.172 44 A CA -0.284 51.841 52.037 0.146 0.000 0.821 44 A CB 0.527 19.573 19.000 0.077 0.000 1.166 44 A HN 0.088 nan 8.150 nan 0.000 0.493 45 Q N 2.367 122.198 119.800 0.051 0.000 2.444 45 Q HA 0.523 4.863 4.340 -0.000 0.000 0.251 45 Q C -1.840 174.074 176.000 -0.143 0.000 0.939 45 Q CA -0.337 55.378 55.803 -0.148 0.000 0.740 45 Q CB 1.432 30.150 28.738 -0.033 0.000 1.308 45 Q HN 0.573 nan 8.270 nan 0.000 0.461 46 V N 2.543 122.380 119.914 -0.129 0.000 2.834 46 V HA 0.563 4.683 4.120 -0.000 0.000 0.313 46 V C -0.271 176.031 176.094 0.345 0.000 1.060 46 V CA -0.505 61.857 62.300 0.103 0.000 0.989 46 V CB 1.811 33.680 31.823 0.076 0.000 1.041 46 V HN 0.765 nan 8.190 nan 0.000 0.459 47 E N 1.781 122.166 120.200 0.309 0.000 2.356 47 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 47 E C -1.643 174.714 176.600 -0.405 0.000 0.904 47 E CA -0.974 55.340 56.400 -0.143 0.000 0.757 47 E CB 2.781 32.323 29.700 -0.264 0.000 1.232 47 E HN 0.408 nan 8.360 nan 0.000 0.442 48 L N 2.421 123.135 121.223 -0.850 0.000 2.265 48 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 48 L C -1.317 175.399 176.870 -0.256 0.000 1.033 48 L CA -0.587 53.874 54.840 -0.632 0.000 0.814 48 L CB 1.324 42.838 42.059 -0.908 0.000 1.203 48 L HN 0.385 nan 8.230 nan 0.000 0.423 49 V N 6.228 126.069 119.914 -0.123 0.000 2.347 49 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 49 V C 0.167 176.234 176.094 -0.044 0.000 1.021 49 V CA -0.851 61.423 62.300 -0.043 0.000 0.847 49 V CB 1.517 33.344 31.823 0.007 0.000 0.990 49 V HN 0.476 nan 8.190 nan 0.000 0.444 50 V N 5.036 124.919 119.914 -0.053 0.000 2.585 50 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 50 V C 1.241 177.320 176.094 -0.025 0.000 1.035 50 V CA 0.343 62.614 62.300 -0.047 0.000 1.084 50 V CB 0.953 32.740 31.823 -0.060 0.000 0.953 50 V HN 0.971 nan 8.190 nan 0.000 0.483 51 E N 3.799 123.986 120.200 -0.021 0.000 2.463 51 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 51 E C -0.275 176.316 176.600 -0.014 0.000 1.041 51 E CA 0.091 56.485 56.400 -0.011 0.000 0.879 51 E CB 0.397 30.093 29.700 -0.007 0.000 0.997 51 E HN 0.592 nan 8.360 nan 0.000 0.478 52 K N 0.865 121.249 120.400 -0.028 0.000 2.542 52 K HA 0.329 4.649 4.320 -0.000 0.000 0.259 52 K C -3.009 173.546 176.600 -0.075 0.000 0.932 52 K CA -2.128 54.136 56.287 -0.040 0.000 0.820 52 K CB 2.284 34.762 32.500 -0.037 0.000 1.345 52 K HN -0.234 nan 8.250 nan 0.000 0.432 53 P HA 0.050 nan 4.420 nan 0.000 0.271 53 P C -0.884 176.308 177.300 -0.181 0.000 1.220 53 P CA -0.363 62.589 63.100 -0.248 0.000 0.768 53 P CB 0.710 32.145 31.700 -0.441 0.000 0.848 54 V N 0.735 120.555 119.914 -0.157 0.000 3.226 54 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 54 V C -1.362 174.687 176.094 -0.075 0.000 1.336 54 V CA -0.998 61.245 62.300 -0.095 0.000 1.066 54 V CB 2.020 33.808 31.823 -0.058 0.000 1.087 54 V HN 0.263 nan 8.190 nan 0.000 0.451 55 Q N 0.859 120.642 119.800 -0.028 0.000 2.316 55 Q HA 0.704 5.044 4.340 -0.000 0.000 0.264 55 Q C -1.362 174.651 176.000 0.022 0.000 0.987 55 Q CA -0.523 55.285 55.803 0.009 0.000 0.852 55 Q CB 2.795 31.571 28.738 0.064 0.000 1.287 55 Q HN 0.718 nan 8.270 nan 0.000 0.448 56 I N 3.101 123.679 120.570 0.014 0.000 2.420 56 I HA 0.308 4.477 4.170 -0.000 0.000 0.282 56 I C 0.004 176.133 176.117 0.020 0.000 1.019 56 I CA -0.644 60.657 61.300 0.002 0.000 1.130 56 I CB 1.135 39.111 38.000 -0.040 0.000 1.262 56 I HN 0.369 nan 8.210 nan 0.000 0.454 57 R N 4.742 125.262 120.500 0.034 0.000 2.640 57 R HA 0.005 4.345 4.340 -0.000 0.000 0.270 57 R C 1.479 177.818 176.300 0.065 0.000 1.024 57 R CA -0.226 55.912 56.100 0.062 0.000 1.085 57 R CB 0.403 30.719 30.300 0.026 0.000 0.963 57 R HN 0.656 nan 8.270 nan 0.000 0.426 58 H N 3.304 122.338 119.070 -0.061 0.000 2.492 58 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 58 H C 0.561 175.854 175.328 -0.057 0.000 1.095 58 H CA 1.786 57.795 56.048 -0.066 0.000 1.281 58 H CB -0.324 29.407 29.762 -0.053 0.000 1.374 58 H HN 0.591 nan 8.280 nan 0.000 0.545 59 N N 1.342 119.779 118.700 -0.437 0.000 2.013 59 N HA -0.145 4.594 4.740 -0.000 0.000 0.195 59 N C 2.251 177.662 175.510 -0.165 0.000 1.051 59 N CA 1.470 54.297 53.050 -0.371 0.000 0.851 59 N CB -0.264 38.078 38.487 -0.243 0.000 1.044 59 N HN 0.469 nan 8.380 nan 0.000 0.422 60 A N 1.594 124.358 122.820 -0.093 0.000 1.972 60 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 60 A C 2.160 179.723 177.584 -0.036 0.000 1.169 60 A CA 1.011 53.021 52.037 -0.045 0.000 0.635 60 A CB -0.411 18.575 19.000 -0.024 0.000 0.810 60 A HN 0.122 nan 8.150 nan 0.000 0.446 61 L N -0.293 120.892 121.223 -0.062 0.000 1.994 61 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 61 L C 2.512 179.356 176.870 -0.043 0.000 1.071 61 L CA 2.367 57.158 54.840 -0.083 0.000 0.745 61 L CB -1.599 40.371 42.059 -0.149 0.000 0.892 61 L HN 0.531 nan 8.230 nan 0.000 0.431 62 E N 0.041 120.198 120.200 -0.073 0.000 2.085 62 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 62 E C 2.132 178.725 176.600 -0.012 0.000 0.994 62 E CA 1.596 57.963 56.400 -0.055 0.000 0.801 62 E CB -0.088 29.568 29.700 -0.074 0.000 0.743 62 E HN 0.363 nan 8.360 nan 0.000 0.453 63 A N 0.418 123.229 122.820 -0.016 0.000 1.929 63 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 63 A C 2.389 179.994 177.584 0.035 0.000 1.176 63 A CA 1.705 53.742 52.037 0.001 0.000 0.628 63 A CB -0.812 18.179 19.000 -0.014 0.000 0.816 63 A HN 0.364 nan 8.150 nan 0.000 0.444 64 A N -0.272 122.588 122.820 0.067 0.000 1.855 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 64 A C 2.296 179.961 177.584 0.135 0.000 1.191 64 A CA 1.565 53.675 52.037 0.123 0.000 0.613 64 A CB -0.543 18.579 19.000 0.205 0.000 0.829 64 A HN 0.463 nan 8.150 nan 0.000 0.442 65 R N -0.123 120.508 120.500 0.218 0.000 2.073 65 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 65 R C 2.061 178.429 176.300 0.113 0.000 1.134 65 R CA 1.990 58.197 56.100 0.179 0.000 0.952 65 R CB -0.626 29.808 30.300 0.223 0.000 0.850 65 R HN 0.325 nan 8.270 nan 0.000 0.433 66 V N 1.340 121.300 119.914 0.076 0.000 2.233 66 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 66 V C 2.575 178.698 176.094 0.049 0.000 1.050 66 V CA 2.113 64.447 62.300 0.056 0.000 1.010 66 V CB -1.023 30.819 31.823 0.032 0.000 0.637 66 V HN 0.552 nan 8.190 nan 0.000 0.444 67 A N -0.482 122.361 122.820 0.039 0.000 2.032 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 67 A C 2.282 179.881 177.584 0.025 0.000 1.165 67 A CA 2.435 54.488 52.037 0.026 0.000 0.645 67 A CB -0.584 18.424 19.000 0.013 0.000 0.807 67 A HN 0.642 nan 8.150 nan 0.000 0.453 68 A N -0.632 122.206 122.820 0.030 0.000 1.871 68 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 68 A C 2.055 179.552 177.584 -0.146 0.000 1.207 68 A CA 1.180 53.210 52.037 -0.010 0.000 0.620 68 A CB -0.513 18.553 19.000 0.110 0.000 0.860 68 A HN 0.607 nan 8.150 nan 0.000 0.450 69 N N -0.372 118.287 118.700 -0.068 0.000 2.135 69 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 69 N C 2.032 177.484 175.510 -0.096 0.000 1.027 69 N CA 0.932 53.892 53.050 -0.150 0.000 0.849 69 N CB -0.211 38.350 38.487 0.123 0.000 1.002 69 N HN 0.412 nan 8.380 nan 0.000 0.425 70 R N -0.258 120.235 120.500 -0.011 0.000 2.170 70 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 70 R C 1.777 178.059 176.300 -0.030 0.000 1.145 70 R CA 1.275 57.372 56.100 -0.005 0.000 0.984 70 R CB -0.283 30.030 30.300 0.023 0.000 0.869 70 R HN 0.424 nan 8.270 nan 0.000 0.455 71 Y N -0.476 119.733 120.300 -0.152 0.000 2.397 71 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 71 Y C 1.622 177.369 175.900 -0.255 0.000 1.115 71 Y CA 0.436 58.429 58.100 -0.178 0.000 1.208 71 Y CB 0.061 38.410 38.460 -0.185 0.000 1.046 71 Y HN -0.166 nan 8.280 nan 0.000 0.552 72 V N 1.459 121.104 119.914 -0.448 0.000 3.504 72 V HA -0.144 3.976 4.120 -0.000 0.000 0.273 72 V C 0.298 176.073 176.094 -0.531 0.000 1.228 72 V CA 1.056 62.949 62.300 -0.678 0.000 1.189 72 V CB -0.802 30.431 31.823 -0.983 0.000 0.881 72 V HN 0.361 nan 8.190 nan 0.000 0.529 73 Q N 0.258 119.807 119.800 -0.418 0.000 2.823 73 Q HA 0.233 4.573 4.340 -0.000 0.000 0.370 73 Q C 0.730 176.527 176.000 -0.339 0.000 1.110 73 Q CA 0.189 55.837 55.803 -0.258 0.000 0.990 73 Q CB -0.083 28.565 28.738 -0.151 0.000 1.383 73 Q HN 0.574 nan 8.270 nan 0.000 0.430 74 N N -1.985 116.450 118.700 -0.440 0.000 2.159 74 N HA 0.149 4.889 4.740 -0.000 0.000 0.217 74 N C 0.271 175.632 175.510 -0.248 0.000 1.223 74 N CA 0.148 52.952 53.050 -0.409 0.000 0.896 74 N CB 0.788 38.890 38.487 -0.642 0.000 1.064 74 N HN -0.000 nan 8.380 nan 0.000 0.518 75 S N -1.148 114.427 115.700 -0.209 0.000 2.604 75 S HA 0.503 4.973 4.470 -0.000 0.000 0.235 75 S C 0.162 174.751 174.600 -0.019 0.000 1.043 75 S CA 0.102 58.249 58.200 -0.090 0.000 0.997 75 S CB 1.254 64.419 63.200 -0.058 0.000 0.956 75 S HN 0.511 nan 8.310 nan 0.000 0.535 76 G N 1.042 109.820 108.800 -0.038 0.000 2.650 76 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 76 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 76 G C 0.512 175.433 174.900 0.034 0.000 1.205 76 G CA -0.426 44.671 45.100 -0.006 0.000 0.781 76 G HN 0.431 nan 8.290 nan 0.000 0.648 77 A N 0.462 123.291 122.820 0.016 0.000 1.986 77 A HA 0.308 4.628 4.320 -0.000 0.000 0.220 77 A C 2.262 179.861 177.584 0.025 0.000 1.171 77 A CA 2.987 55.039 52.037 0.025 0.000 0.640 77 A CB -0.220 18.787 19.000 0.011 0.000 0.811 77 A HN 2.549 nan 8.150 nan 0.000 0.451 78 A N -1.538 121.290 122.820 0.013 0.000 2.676 78 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 78 A C 0.793 178.370 177.584 -0.012 0.000 1.132 78 A CA 0.464 52.494 52.037 -0.012 0.000 0.972 78 A CB -0.803 18.191 19.000 -0.009 0.000 1.197 78 A HN 1.023 nan 8.150 nan 0.000 0.524 79 A N 0.438 123.275 122.820 0.029 0.000 2.433 79 A HA 0.209 4.529 4.320 -0.000 0.000 0.250 79 A C 0.570 178.168 177.584 0.024 0.000 1.113 79 A CA 0.061 52.146 52.037 0.080 0.000 0.794 79 A CB -0.039 19.096 19.000 0.226 0.000 1.067 79 A HN 0.597 nan 8.150 nan 0.000 0.510 80 N N 0.244 119.017 118.700 0.122 0.000 2.918 80 N HA 0.451 5.191 4.740 -0.000 0.000 0.247 80 N C -1.531 174.166 175.510 0.311 0.000 1.117 80 N CA -0.145 53.005 53.050 0.168 0.000 1.005 80 N CB 0.060 38.656 38.487 0.182 0.000 1.297 80 N HN 0.591 nan 8.380 nan 0.000 0.513 81 Y N 0.085 120.459 120.300 0.123 0.000 2.702 81 Y HA 0.388 4.937 4.550 -0.000 0.000 0.336 81 Y C -2.111 173.748 175.900 -0.068 0.000 1.203 81 Y CA -1.362 56.667 58.100 -0.119 0.000 1.072 81 Y CB 0.658 39.037 38.460 -0.135 0.000 1.327 81 Y HN 0.099 nan 8.280 nan 0.000 0.456 82 K N 2.000 122.414 120.400 0.024 0.000 2.443 82 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 82 K C -2.316 174.661 176.600 0.627 0.000 0.933 82 K CA -0.596 55.822 56.287 0.219 0.000 0.792 82 K CB 2.774 35.365 32.500 0.151 0.000 1.185 82 K HN 0.551 nan 8.250 nan 0.000 0.425 83 F N 2.640 122.839 119.950 0.414 0.000 2.444 83 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 83 F C -0.631 175.411 175.800 0.403 0.000 1.121 83 F CA -1.042 57.193 58.000 0.393 0.000 0.997 83 F CB 1.581 40.784 39.000 0.339 0.000 1.130 83 F HN 0.511 nan 8.300 nan 0.000 0.454 84 R N 6.336 126.979 120.500 0.238 0.000 2.575 84 R HA 0.517 4.857 4.340 -0.000 0.000 0.293 84 R C -1.266 175.082 176.300 0.080 0.000 0.983 84 R CA -0.934 55.297 56.100 0.219 0.000 0.887 84 R CB 2.798 33.363 30.300 0.442 0.000 1.184 84 R HN 0.725 nan 8.270 nan 0.000 0.445 85 I N 4.482 125.071 120.570 0.033 0.000 2.328 85 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 85 I C 1.064 177.196 176.117 0.025 0.000 1.012 85 I CA -0.634 60.532 61.300 -0.224 0.000 1.195 85 I CB 0.619 38.322 38.000 -0.496 0.000 1.350 85 I HN 0.702 nan 8.210 nan 0.000 0.464 86 R N 5.371 125.885 120.500 0.024 0.000 2.275 86 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 86 R C -0.158 176.298 176.300 0.259 0.000 0.989 86 R CA -0.065 56.152 56.100 0.196 0.000 1.016 86 R CB -0.254 30.137 30.300 0.153 0.000 0.918 86 R HN 0.407 nan 8.270 nan 0.000 0.473 87 K N 1.330 121.786 120.400 0.094 0.000 2.110 87 K HA 0.349 4.669 4.320 -0.000 0.000 0.263 87 K C -0.810 175.877 176.600 0.146 0.000 0.975 87 K CA -0.603 55.776 56.287 0.153 0.000 0.895 87 K CB 0.903 33.393 32.500 -0.016 0.000 1.060 87 K HN -0.141 nan 8.250 nan 0.000 0.448 88 F N 2.242 122.132 119.950 -0.101 0.000 2.520 88 F HA 0.289 4.816 4.527 -0.000 0.000 0.322 88 F C -1.843 173.604 175.800 -0.587 0.000 1.103 88 F CA -2.503 55.275 58.000 -0.371 0.000 0.926 88 F CB 1.811 40.336 39.000 -0.793 0.000 1.154 88 F HN 0.279 nan 8.300 nan 0.000 0.453 89 P HA 0.104 nan 4.420 nan 0.000 0.271 89 P C 0.003 177.151 177.300 -0.254 0.000 1.380 89 P CA 0.491 63.488 63.100 -0.172 0.000 0.992 89 P CB -0.043 31.610 31.700 -0.078 0.000 1.230 90 F N 0.443 120.471 119.950 0.130 0.000 2.437 90 F HA 0.077 4.604 4.527 -0.000 0.000 0.288 90 F C 1.621 177.490 175.800 0.114 0.000 1.085 90 F CA -0.084 57.976 58.000 0.100 0.000 1.430 90 F CB -0.370 38.687 39.000 0.096 0.000 1.120 90 F HN 0.291 nan 8.300 nan 0.000 0.556 91 H N 1.529 120.729 119.070 0.217 0.000 3.145 91 H HA 0.173 4.729 4.556 -0.000 0.000 0.263 91 H C -0.365 175.036 175.328 0.121 0.000 1.057 91 H CA -0.410 55.738 56.048 0.168 0.000 1.477 91 H CB 0.116 29.970 29.762 0.153 0.000 1.529 91 H HN -0.236 nan 8.280 nan 0.000 0.508 92 V N 7.499 127.358 119.914 -0.091 0.000 2.637 92 V HA 0.066 4.186 4.120 -0.000 0.000 0.296 92 V C 0.681 176.779 176.094 0.007 0.000 1.046 92 V CA -0.069 62.207 62.300 -0.040 0.000 1.066 92 V CB 0.249 32.025 31.823 -0.078 0.000 0.968 92 V HN 0.662 nan 8.190 nan 0.000 0.483 93 I N 3.296 123.856 120.570 -0.016 0.000 2.509 93 I HA 0.749 4.919 4.170 -0.000 0.000 0.293 93 I C -0.173 175.928 176.117 -0.028 0.000 1.020 93 I CA -0.998 60.286 61.300 -0.025 0.000 1.088 93 I CB 1.889 39.801 38.000 -0.145 0.000 1.267 93 I HN 0.552 nan 8.210 nan 0.000 0.430 94 R N 3.411 123.926 120.500 0.025 0.000 2.810 94 R HA 0.776 5.116 4.340 -0.000 0.000 0.245 94 R C -0.895 175.479 176.300 0.123 0.000 1.168 94 R CA -0.959 55.137 56.100 -0.006 0.000 1.096 94 R CB 1.397 31.573 30.300 -0.207 0.000 1.259 94 R HN 0.763 nan 8.270 nan 0.000 0.518 95 E N 0.427 120.651 120.200 0.039 0.000 2.354 95 E HA 0.108 4.458 4.350 -0.000 0.000 0.283 95 E C -1.629 174.965 176.600 -0.010 0.000 0.938 95 E CA -0.696 55.742 56.400 0.063 0.000 0.777 95 E CB 1.713 31.494 29.700 0.135 0.000 1.222 95 E HN 0.523 nan 8.360 nan 0.000 0.423 96 N N 3.831 122.516 118.700 -0.025 0.000 2.918 96 N HA 0.127 4.867 4.740 -0.000 0.000 0.247 96 N C -0.975 174.533 175.510 -0.003 0.000 1.117 96 N CA -0.244 52.791 53.050 -0.024 0.000 1.005 96 N CB 0.235 38.702 38.487 -0.034 0.000 1.297 96 N HN 0.405 nan 8.380 nan 0.000 0.513 110 G N 1.157 109.963 108.800 0.010 0.000 3.504 110 G HA2 0.124 4.084 3.960 -0.000 0.000 0.157 110 G HA3 0.124 4.084 3.960 -0.000 0.000 0.157 110 G C 0.044 174.948 174.900 0.006 0.000 1.245 110 G CA -0.198 44.906 45.100 0.006 0.000 1.410 110 G HN 0.387 nan 8.290 nan 0.000 0.731 111 M N 1.522 121.126 119.600 0.006 0.000 2.431 111 M HA 0.364 4.844 4.480 -0.000 0.000 0.237 111 M C 0.955 177.264 176.300 0.015 0.000 1.130 111 M CA -0.195 55.109 55.300 0.008 0.000 1.002 111 M CB -0.277 32.326 32.600 0.004 0.000 1.524 111 M HN 0.331 nan 8.290 nan 0.000 0.482 112 R N 0.891 121.400 120.500 0.016 0.000 2.438 112 R HA 0.402 4.742 4.340 -0.000 0.000 0.287 112 R C 0.370 176.688 176.300 0.030 0.000 1.077 112 R CA 0.612 56.724 56.100 0.020 0.000 1.034 112 R CB 0.542 30.851 30.300 0.016 0.000 0.993 112 R HN 0.270 nan 8.270 nan 0.000 0.459 113 A N 4.790 127.632 122.820 0.037 0.000 2.261 113 A HA -0.107 4.213 4.320 -0.000 0.000 0.282 113 A C -1.535 176.093 177.584 0.073 0.000 1.403 113 A CA 0.501 52.572 52.037 0.056 0.000 0.753 113 A CB -1.030 17.999 19.000 0.048 0.000 1.125 113 A HN 0.858 nan 8.150 nan 0.000 0.358 114 P HA 0.100 nan 4.420 nan 0.000 0.249 114 P C 0.244 177.584 177.300 0.066 0.000 1.229 114 P CA -0.043 63.091 63.100 0.056 0.000 0.788 114 P CB -0.047 31.672 31.700 0.031 0.000 1.072 115 F N 2.489 122.431 119.950 -0.013 0.000 2.538 115 F HA 0.344 4.871 4.527 -0.000 0.000 0.382 115 F C 1.269 177.065 175.800 -0.007 0.000 1.069 115 F CA -0.111 57.875 58.000 -0.023 0.000 1.138 115 F CB -0.045 38.942 39.000 -0.022 0.000 1.068 115 F HN -0.074 nan 8.300 nan 0.000 0.556 116 G N 5.783 114.341 108.800 -0.404 0.000 2.744 116 G HA2 0.154 4.114 3.960 -0.000 0.000 0.257 116 G HA3 0.154 4.114 3.960 -0.000 0.000 0.257 116 G C -0.856 173.948 174.900 -0.159 0.000 1.244 116 G CA -0.685 44.276 45.100 -0.232 0.000 0.916 116 G HN 0.813 nan 8.290 nan 0.000 0.564 117 K N -0.118 120.252 120.400 -0.050 0.000 2.221 117 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 117 K C -3.019 173.591 176.600 0.016 0.000 0.944 117 K CA -1.916 54.382 56.287 0.018 0.000 0.823 117 K CB 2.329 34.852 32.500 0.039 0.000 1.113 117 K HN 0.064 nan 8.250 nan 0.000 0.431 118 P HA -0.136 nan 4.420 nan 0.000 0.261 118 P C 0.341 177.647 177.300 0.009 0.000 1.183 118 P CA -0.194 62.930 63.100 0.039 0.000 0.761 118 P CB 0.670 32.406 31.700 0.059 0.000 0.785 119 V N 1.317 121.218 119.914 -0.020 0.000 3.539 119 V HA 0.614 4.734 4.120 -0.000 0.000 0.262 119 V C 0.606 176.662 176.094 -0.063 0.000 1.381 119 V CA 0.908 63.190 62.300 -0.031 0.000 1.060 119 V CB 0.174 31.985 31.823 -0.020 0.000 0.842 119 V HN 0.604 nan 8.190 nan 0.000 0.445 120 G N 0.359 109.092 108.800 -0.111 0.000 2.490 120 G HA2 0.598 4.558 3.960 -0.000 0.000 0.308 120 G HA3 0.598 4.558 3.960 -0.000 0.000 0.308 120 G C -0.903 173.895 174.900 -0.170 0.000 1.286 120 G CA 0.223 45.246 45.100 -0.128 0.000 0.825 120 G HN 0.788 nan 8.290 nan 0.000 0.479 121 T N -2.882 111.544 114.554 -0.212 0.000 2.900 121 T HA 0.926 5.276 4.350 -0.000 0.000 0.303 121 T C -0.476 174.208 174.700 -0.027 0.000 1.142 121 T CA 0.003 62.014 62.100 -0.149 0.000 1.007 121 T CB 1.812 70.537 68.868 -0.238 0.000 1.156 121 T HN 2.248 nan 8.240 nan 0.000 0.490 122 A N 0.650 123.495 122.820 0.042 0.000 2.606 122 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 122 A C -0.811 176.828 177.584 0.091 0.000 1.082 122 A CA -0.756 51.328 52.037 0.078 0.000 0.685 122 A CB 1.261 20.321 19.000 0.099 0.000 1.284 122 A HN 1.696 nan 8.150 nan 0.000 0.408 123 A N 0.980 123.829 122.820 0.049 0.000 2.304 123 A HA 0.715 5.035 4.320 -0.000 0.000 0.323 123 A C -0.057 177.552 177.584 0.042 0.000 1.195 123 A CA -0.579 51.486 52.037 0.046 0.000 0.826 123 A CB 0.532 19.526 19.000 -0.011 0.000 1.184 123 A HN 0.713 nan 8.150 nan 0.000 0.496 124 R N 1.665 122.204 120.500 0.066 0.000 2.196 124 R HA 0.460 4.800 4.340 -0.000 0.000 0.340 124 R C -1.137 175.189 176.300 0.042 0.000 1.043 124 R CA -0.151 55.960 56.100 0.018 0.000 0.883 124 R CB 1.017 31.317 30.300 -0.000 0.000 1.078 124 R HN 0.494 nan 8.270 nan 0.000 0.462 125 V N 3.503 123.408 119.914 -0.015 0.000 2.495 125 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 125 V C -0.353 175.717 176.094 -0.040 0.000 1.031 125 V CA -0.951 61.348 62.300 -0.003 0.000 0.871 125 V CB 1.661 33.454 31.823 -0.051 0.000 0.988 125 V HN 0.709 nan 8.190 nan 0.000 0.432 126 H N 1.521 120.566 119.070 -0.042 0.000 2.483 126 H HA 0.576 5.132 4.556 -0.000 0.000 0.338 126 H C 0.801 176.107 175.328 -0.037 0.000 1.152 126 H CA 0.672 56.699 56.048 -0.035 0.000 1.264 126 H CB 1.489 31.233 29.762 -0.030 0.000 1.510 126 H HN 0.918 nan 8.280 nan 0.000 0.530 127 G N 0.786 109.613 108.800 0.046 0.000 2.265 127 G HA2 0.289 4.249 3.960 -0.000 0.000 0.240 127 G HA3 0.289 4.249 3.960 -0.000 0.000 0.240 127 G C 0.635 175.560 174.900 0.041 0.000 1.270 127 G CA 0.433 45.548 45.100 0.024 0.000 0.901 127 G HN 1.049 nan 8.290 nan 0.000 0.507 128 A N 1.915 124.747 122.820 0.021 0.000 3.469 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.244 128 A C 0.810 178.406 177.584 0.021 0.000 1.181 128 A CA 0.761 52.814 52.037 0.026 0.000 1.418 128 A CB -2.184 16.836 19.000 0.033 0.000 1.060 128 A HN 0.762 nan 8.150 nan 0.000 0.897 129 N N 0.972 119.665 118.700 -0.012 0.000 2.483 129 N HA 0.453 5.193 4.740 -0.000 0.000 0.269 129 N C -0.222 175.239 175.510 -0.081 0.000 1.209 129 N CA -0.035 52.957 53.050 -0.097 0.000 0.969 129 N CB 0.203 38.627 38.487 -0.105 0.000 1.173 129 N HN 0.695 nan 8.380 nan 0.000 0.475 130 H N 0.425 119.460 119.070 -0.058 0.000 2.467 130 H HA 0.220 4.776 4.556 -0.000 0.000 0.326 130 H C 0.576 175.808 175.328 -0.159 0.000 1.094 130 H CA -0.561 55.416 56.048 -0.118 0.000 1.253 130 H CB 1.750 31.447 29.762 -0.109 0.000 1.439 130 H HN 0.585 nan 8.280 nan 0.000 0.479 131 I N 1.670 122.141 120.570 -0.164 0.000 2.867 131 I HA 0.135 4.305 4.170 -0.000 0.000 0.265 131 I C -0.488 175.312 176.117 -0.527 0.000 1.162 131 I CA 0.288 61.372 61.300 -0.359 0.000 1.471 131 I CB 0.402 38.129 38.000 -0.455 0.000 1.123 131 I HN 0.270 nan 8.210 nan 0.000 0.440 132 F N 1.438 121.178 119.950 -0.350 0.000 2.563 132 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 132 F C -0.422 175.132 175.800 -0.410 0.000 1.076 132 F CA -0.958 56.759 58.000 -0.472 0.000 0.921 132 F CB 2.028 40.583 39.000 -0.742 0.000 1.209 132 F HN -0.299 nan 8.300 nan 0.000 0.462 133 I N 2.685 123.285 120.570 0.049 0.000 2.534 133 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 133 I C -0.658 175.424 176.117 -0.058 0.000 1.094 133 I CA -0.600 60.645 61.300 -0.092 0.000 1.055 133 I CB 1.193 38.991 38.000 -0.336 0.000 1.225 133 I HN 0.623 nan 8.210 nan 0.000 0.435 134 A N 6.615 129.493 122.820 0.096 0.000 2.354 134 A HA 0.895 5.215 4.320 -0.000 0.000 0.321 134 A C -1.660 175.668 177.584 -0.427 0.000 1.125 134 A CA -0.544 51.550 52.037 0.095 0.000 0.799 134 A CB 1.721 20.799 19.000 0.130 0.000 1.293 134 A HN 0.675 nan 8.150 nan 0.000 0.452 135 W N 1.444 122.737 121.300 -0.011 0.000 2.619 135 W HA 0.562 5.222 4.660 -0.000 0.000 0.327 135 W C -0.951 175.305 176.519 -0.439 0.000 1.027 135 W CA -0.461 56.748 57.345 -0.225 0.000 1.233 135 W CB 1.818 31.069 29.460 -0.349 0.000 1.370 135 W HN 0.611 nan 8.180 nan 0.000 0.453 136 V N 4.547 124.458 119.914 -0.005 0.000 3.078 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 136 V C -0.392 175.865 176.094 0.272 0.000 1.138 136 V CA -0.858 61.491 62.300 0.082 0.000 1.007 136 V CB 2.324 34.126 31.823 -0.035 0.000 1.045 136 V HN 0.473 nan 8.190 nan 0.000 0.432 137 N N 3.224 122.097 118.700 0.288 0.000 2.463 137 N HA 0.407 5.147 4.740 -0.000 0.000 0.270 137 N C -2.682 172.892 175.510 0.106 0.000 1.205 137 N CA -1.461 51.714 53.050 0.209 0.000 0.974 137 N CB 0.753 39.339 38.487 0.166 0.000 1.197 137 N HN 0.425 nan 8.380 nan 0.000 0.504 138 P HA -0.031 nan 4.420 nan 0.000 0.221 138 P C -0.640 176.671 177.300 0.018 0.000 1.287 138 P CA 1.082 64.204 63.100 0.037 0.000 1.317 138 P CB -0.362 31.358 31.700 0.032 0.000 1.721 139 D N 1.386 121.787 120.400 0.003 0.000 3.671 139 D HA 0.141 4.781 4.640 -0.000 0.000 0.291 139 D C -2.609 173.649 176.300 -0.070 0.000 1.373 139 D CA -1.249 52.737 54.000 -0.024 0.000 0.753 139 D CB -0.064 40.732 40.800 -0.006 0.000 1.338 139 D HN 0.022 nan 8.370 nan 0.000 0.690 140 P HA 0.233 nan 4.420 nan 0.000 0.259 140 P C 0.195 177.413 177.300 -0.137 0.000 1.635 140 P CA -0.043 62.979 63.100 -0.130 0.000 1.199 140 P CB 0.257 31.898 31.700 -0.098 0.000 1.850 141 N N 0.687 119.284 118.700 -0.172 0.000 2.356 141 N HA -0.041 4.699 4.740 -0.000 0.000 0.178 141 N C 1.657 177.058 175.510 -0.181 0.000 1.075 141 N CA 0.295 53.275 53.050 -0.116 0.000 0.889 141 N CB 0.172 38.564 38.487 -0.159 0.000 0.999 141 N HN 0.156 nan 8.380 nan 0.000 0.464 142 V N 1.358 121.045 119.914 -0.378 0.000 2.343 142 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 142 V C 1.899 177.582 176.094 -0.685 0.000 1.051 142 V CA 1.849 63.740 62.300 -0.681 0.000 1.036 142 V CB -0.258 31.077 31.823 -0.813 0.000 0.654 142 V HN 0.164 nan 8.190 nan 0.000 0.451 143 E N -0.498 119.458 120.200 -0.407 0.000 2.171 143 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 143 E C 2.104 178.610 176.600 -0.157 0.000 0.997 143 E CA 1.694 57.965 56.400 -0.214 0.000 0.810 143 E CB -0.027 29.608 29.700 -0.109 0.000 0.738 143 E HN 0.778 nan 8.360 nan 0.000 0.467 144 E N -0.202 119.883 120.200 -0.193 0.000 2.170 144 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 144 E C 1.597 177.987 176.600 -0.350 0.000 0.981 144 E CA 0.902 57.164 56.400 -0.230 0.000 0.830 144 E CB -0.038 29.534 29.700 -0.213 0.000 0.775 144 E HN 0.226 nan 8.360 nan 0.000 0.470 145 A N -0.196 122.433 122.820 -0.319 0.000 2.121 145 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 145 A C 1.266 178.796 177.584 -0.090 0.000 1.154 145 A CA 0.929 52.800 52.037 -0.276 0.000 0.679 145 A CB -0.648 18.112 19.000 -0.401 0.000 0.795 145 A HN 0.401 nan 8.150 nan 0.000 0.458 146 W N -0.766 120.450 121.300 -0.141 0.000 3.013 146 W HA 0.258 4.918 4.660 -0.000 0.000 0.280 146 W C 2.115 178.586 176.519 -0.080 0.000 1.249 146 W CA -0.248 57.045 57.345 -0.086 0.000 1.577 146 W CB -0.366 29.074 29.460 -0.033 0.000 1.057 146 W HN 0.352 nan 8.180 nan 0.000 0.613 147 R N 1.017 121.570 120.500 0.089 0.000 2.115 147 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 147 R C 1.839 178.131 176.300 -0.014 0.000 1.100 147 R CA 1.036 57.147 56.100 0.019 0.000 0.980 147 R CB 0.048 30.319 30.300 -0.048 0.000 0.875 147 R HN 0.115 nan 8.270 nan 0.000 0.445 148 R N -0.650 119.817 120.500 -0.055 0.000 2.210 148 R HA 0.104 4.444 4.340 -0.000 0.000 0.203 148 R C 2.137 178.440 176.300 0.005 0.000 1.010 148 R CA 0.733 56.795 56.100 -0.063 0.000 1.008 148 R CB 0.037 30.250 30.300 -0.145 0.000 0.923 148 R HN 0.136 nan 8.270 nan 0.000 0.469 149 A N 2.613 125.474 122.820 0.068 0.000 1.872 149 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 149 A C 1.904 179.540 177.584 0.086 0.000 1.187 149 A CA 1.248 53.341 52.037 0.094 0.000 0.614 149 A CB -0.241 18.835 19.000 0.126 0.000 0.826 149 A HN 0.161 nan 8.150 nan 0.000 0.442 150 K N -0.908 119.533 120.400 0.069 0.000 2.569 150 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 150 K C 1.145 177.759 176.600 0.024 0.000 1.026 150 K CA 0.805 57.116 56.287 0.040 0.000 1.093 150 K CB -0.166 32.348 32.500 0.024 0.000 0.849 150 K HN 0.340 nan 8.250 nan 0.000 0.509 151 M N 1.129 120.743 119.600 0.023 0.000 2.435 151 M HA 0.089 4.569 4.480 -0.000 0.000 0.265 151 M C 0.830 177.135 176.300 0.008 0.000 1.104 151 M CA 1.302 56.606 55.300 0.007 0.000 1.140 151 M CB 0.384 32.981 32.600 -0.005 0.000 1.372 151 M HN 0.020 nan 8.290 nan 0.000 0.456 152 K N -0.016 120.395 120.400 0.019 0.000 2.498 152 K HA 0.296 4.616 4.320 -0.000 0.000 0.207 152 K C -0.747 175.863 176.600 0.017 0.000 1.033 152 K CA -0.150 56.147 56.287 0.016 0.000 1.138 152 K CB 0.577 33.089 32.500 0.019 0.000 0.860 152 K HN 0.199 nan 8.250 nan 0.000 0.490 153 V N -3.391 116.532 119.914 0.015 0.000 2.789 153 V HA 0.266 4.386 4.120 -0.000 0.000 0.311 153 V C 1.192 177.285 176.094 -0.002 0.000 1.073 153 V CA -0.898 61.405 62.300 0.004 0.000 0.921 153 V CB 1.628 33.451 31.823 0.000 0.000 1.009 153 V HN -0.016 nan 8.190 nan 0.000 0.426 154 T N 2.471 117.023 114.554 -0.005 0.000 2.620 154 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 154 T C -0.699 173.995 174.700 -0.011 0.000 1.044 154 T CA 2.522 64.618 62.100 -0.006 0.000 1.161 154 T CB -1.362 67.503 68.868 -0.004 0.000 0.862 154 T HN 0.878 nan 8.240 nan 0.000 0.438 155 P HA 0.218 nan 4.420 nan 0.000 0.274 155 P C -0.476 176.816 177.300 -0.015 0.000 1.246 155 P CA 0.064 63.152 63.100 -0.020 0.000 0.795 155 P CB 0.437 32.119 31.700 -0.030 0.000 1.006 156 T N 1.157 115.703 114.554 -0.013 0.000 2.904 156 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 156 T C 0.511 175.204 174.700 -0.011 0.000 1.018 156 T CA 0.029 62.124 62.100 -0.008 0.000 1.075 156 T CB 0.126 68.990 68.868 -0.006 0.000 0.986 156 T HN 0.254 nan 8.240 nan 0.000 0.523 157 I N 1.844 122.410 120.570 -0.007 0.000 3.074 157 I HA 0.409 4.579 4.170 -0.000 0.000 0.310 157 I C -0.529 175.588 176.117 -0.000 0.000 1.153 157 I CA -1.104 60.189 61.300 -0.012 0.000 0.993 157 I CB 2.406 40.394 38.000 -0.021 0.000 1.237 157 I HN 0.430 nan 8.210 nan 0.000 0.443 158 N N 4.170 122.868 118.700 -0.004 0.000 2.399 158 N HA 0.448 5.188 4.740 -0.000 0.000 0.280 158 N C -1.259 174.262 175.510 0.019 0.000 1.008 158 N CA -0.392 52.665 53.050 0.012 0.000 0.894 158 N CB 1.473 39.967 38.487 0.011 0.000 1.273 158 N HN 0.468 nan 8.380 nan 0.000 0.486 159 I N 2.484 123.090 120.570 0.059 0.000 2.294 159 I HA 0.094 4.264 4.170 -0.000 0.000 0.295 159 I C 0.224 176.407 176.117 0.110 0.000 1.098 159 I CA -0.294 61.083 61.300 0.129 0.000 1.277 159 I CB 0.405 38.523 38.000 0.197 0.000 1.434 159 I HN 0.315 nan 8.210 nan 0.000 0.498 160 D N 5.169 125.625 120.400 0.093 0.000 2.217 160 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 160 D C -0.686 175.658 176.300 0.074 0.000 1.054 160 D CA -0.088 53.950 54.000 0.063 0.000 0.838 160 D CB 2.019 42.834 40.800 0.025 0.000 1.162 160 D HN 0.321 nan 8.370 nan 0.000 0.472 161 S N 2.196 117.927 115.700 0.052 0.000 2.489 161 S HA 0.506 4.976 4.470 -0.000 0.000 0.291 161 S C 0.373 174.987 174.600 0.023 0.000 1.151 161 S CA -0.416 57.807 58.200 0.038 0.000 1.082 161 S CB 1.146 64.365 63.200 0.032 0.000 1.019 161 S HN 0.449 nan 8.310 nan 0.000 0.492 162 S N 4.284 119.994 115.700 0.016 0.000 3.096 162 S HA 0.379 4.849 4.470 -0.000 0.000 0.169 162 S C -2.419 172.213 174.600 0.053 0.000 0.736 162 S CA -0.365 57.852 58.200 0.028 0.000 0.976 162 S CB -1.149 62.061 63.200 0.016 0.000 0.705 162 S HN 0.580 nan 8.310 nan 0.000 0.666 163 P HA 0.484 nan 4.420 nan 0.000 0.268 163 P C -1.421 175.928 177.300 0.082 0.000 1.282 163 P CA 0.519 63.675 63.100 0.095 0.000 0.880 163 P CB 0.331 32.116 31.700 0.142 0.000 0.971 164 A N 3.289 126.146 122.820 0.061 0.000 1.922 164 A HA 0.454 4.774 4.320 -0.000 0.000 0.272 164 A C 0.663 178.270 177.584 0.039 0.000 1.356 164 A CA -0.303 51.765 52.037 0.051 0.000 1.041 164 A CB -0.327 18.699 19.000 0.043 0.000 1.197 164 A HN 0.425 nan 8.150 nan 0.000 0.533 165 G N 0.359 109.182 108.800 0.038 0.000 3.518 165 G HA2 0.246 4.206 3.960 -0.000 0.000 0.273 165 G HA3 0.246 4.206 3.960 -0.000 0.000 0.273 165 G C 0.075 174.991 174.900 0.026 0.000 1.199 165 G CA -0.165 44.953 45.100 0.030 0.000 0.899 165 G HN 0.678 nan 8.290 nan 0.000 0.533 166 N N 1.148 119.864 118.700 0.027 0.000 3.271 166 N HA 0.453 5.193 4.740 -0.000 0.000 0.303 166 N C 0.538 176.059 175.510 0.017 0.000 1.415 166 N CA -0.470 52.594 53.050 0.023 0.000 1.159 166 N CB 1.116 39.620 38.487 0.027 0.000 1.432 166 N HN 0.276 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.829 122.820 0.015 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.044 52.037 0.011 0.000 0.836 167 A CB 0.000 19.007 19.000 0.012 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486