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 1qvf_1_H 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 0.000 176.654 176.600 0.090 0.000 0.988 1 K CA 0.000 56.337 56.287 0.084 0.000 0.838 1 K CB 0.000 32.589 32.500 0.147 0.000 1.064 2 P HA 0.142 nan 4.420 nan 0.000 0.272 2 P C 0.894 178.248 177.300 0.091 0.000 1.223 2 P CA -0.327 62.807 63.100 0.055 0.000 0.784 2 P CB 0.554 32.266 31.700 0.019 0.000 0.923 3 G N 0.883 109.726 108.800 0.072 0.000 2.471 3 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 3 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 3 G C 1.417 176.352 174.900 0.058 0.000 1.125 3 G CA 0.623 45.780 45.100 0.094 0.000 0.775 3 G HN 0.606 nan 8.290 nan 0.000 0.548 4 A N 0.961 123.787 122.820 0.009 0.000 1.958 4 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 4 A C 2.387 179.915 177.584 -0.095 0.000 1.178 4 A CA 1.966 53.984 52.037 -0.033 0.000 0.642 4 A CB -0.371 18.607 19.000 -0.037 0.000 0.816 4 A HN 0.424 nan 8.150 nan 0.000 0.453 5 M N -2.853 116.648 119.600 -0.165 0.000 2.394 5 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 5 M C 0.834 176.721 176.300 -0.688 0.000 1.073 5 M CA 1.290 56.303 55.300 -0.478 0.000 1.111 5 M CB 0.005 32.191 32.600 -0.691 0.000 1.401 5 M HN 0.600 nan 8.290 nan 0.000 0.448 6 Y N -1.631 118.675 120.300 0.009 0.000 2.610 6 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 6 Y C 1.878 177.789 175.900 0.019 0.000 1.110 6 Y CA -0.574 57.539 58.100 0.023 0.000 1.238 6 Y CB -0.001 38.484 38.460 0.041 0.000 1.322 6 Y HN 0.109 nan 8.280 nan 0.000 0.547 7 R N 0.808 121.377 120.500 0.116 0.000 2.237 7 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 7 R C -0.574 175.740 176.300 0.023 0.000 1.080 7 R CA 0.842 56.979 56.100 0.062 0.000 0.995 7 R CB -0.647 29.671 30.300 0.030 0.000 0.875 7 R HN 0.310 nan 8.270 nan 0.000 0.462 8 N N 0.518 119.227 118.700 0.014 0.000 2.515 8 N HA 0.088 4.828 4.740 -0.000 0.000 0.279 8 N C -0.792 174.711 175.510 -0.012 0.000 1.164 8 N CA -0.397 52.646 53.050 -0.012 0.000 0.982 8 N CB 1.620 40.095 38.487 -0.020 0.000 1.170 8 N HN -0.043 nan 8.380 nan 0.000 0.474 9 S N 0.177 115.852 115.700 -0.043 0.000 2.519 9 S HA 0.017 4.487 4.470 -0.000 0.000 0.245 9 S C 1.132 175.713 174.600 -0.033 0.000 1.152 9 S CA -0.529 57.635 58.200 -0.060 0.000 1.175 9 S CB -0.364 62.777 63.200 -0.099 0.000 0.829 9 S HN 0.666 nan 8.310 nan 0.000 0.472 10 S N 0.530 116.223 115.700 -0.011 0.000 2.501 10 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 10 S C 0.650 175.260 174.600 0.017 0.000 0.997 10 S CA -0.020 58.180 58.200 -0.000 0.000 0.919 10 S CB 0.120 63.316 63.200 -0.006 0.000 0.778 10 S HN 0.343 nan 8.310 nan 0.000 0.523 11 K N 1.922 122.346 120.400 0.040 0.000 2.090 11 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 11 K C -2.666 173.995 176.600 0.102 0.000 1.004 11 K CA -2.140 54.192 56.287 0.075 0.000 0.919 11 K CB -0.003 32.568 32.500 0.117 0.000 1.045 11 K HN 0.095 nan 8.250 nan 0.000 0.471 12 P HA -0.005 nan 4.420 nan 0.000 0.271 12 P C -1.232 176.245 177.300 0.294 0.000 1.233 12 P CA -0.229 62.963 63.100 0.153 0.000 0.789 12 P CB 0.450 32.231 31.700 0.136 0.000 0.951 13 A N 1.595 124.577 122.820 0.271 0.000 2.409 13 A HA 0.245 4.565 4.320 -0.000 0.000 0.262 13 A C -1.050 176.837 177.584 0.505 0.000 1.113 13 A CA 0.166 52.457 52.037 0.423 0.000 0.790 13 A CB -0.680 18.450 19.000 0.216 0.000 1.046 13 A HN 0.533 nan 8.150 nan 0.000 0.496 14 Y N 3.145 123.657 120.300 0.353 0.000 2.646 14 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 14 Y C 0.942 176.829 175.900 -0.021 0.000 1.004 14 Y CA -0.209 57.909 58.100 0.031 0.000 1.301 14 Y CB 1.258 39.631 38.460 -0.146 0.000 1.093 14 Y HN 0.720 nan 8.280 nan 0.000 0.530 15 T N -0.315 114.211 114.554 -0.045 0.000 3.130 15 T HA 0.273 4.623 4.350 -0.000 0.000 0.288 15 T C 0.205 174.848 174.700 -0.094 0.000 0.936 15 T CA -0.397 61.665 62.100 -0.065 0.000 0.897 15 T CB 0.039 68.945 68.868 0.062 0.000 1.178 15 T HN 0.248 nan 8.240 nan 0.000 0.543 16 R N 2.835 123.289 120.500 -0.076 0.000 2.441 16 R HA 0.309 4.649 4.340 -0.000 0.000 0.300 16 R C 1.084 177.324 176.300 -0.099 0.000 1.284 16 R CA -0.252 55.834 56.100 -0.022 0.000 1.069 16 R CB -0.256 30.168 30.300 0.207 0.000 1.087 16 R HN 0.454 nan 8.270 nan 0.000 0.519 17 R N 1.603 122.024 120.500 -0.131 0.000 2.303 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.225 17 R C 1.185 177.377 176.300 -0.181 0.000 1.114 17 R CA 1.007 57.026 56.100 -0.135 0.000 1.007 17 R CB 0.213 30.453 30.300 -0.101 0.000 0.861 17 R HN 0.580 nan 8.270 nan 0.000 0.471 18 E N -0.085 119.922 120.200 -0.321 0.000 2.427 18 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 18 E C 0.557 176.817 176.600 -0.566 0.000 1.028 18 E CA 1.051 57.146 56.400 -0.508 0.000 0.864 18 E CB -0.072 29.184 29.700 -0.739 0.000 0.813 18 E HN 0.550 nan 8.360 nan 0.000 0.514 19 Y N 0.259 120.531 120.300 -0.046 0.000 2.527 19 Y HA 0.414 4.964 4.550 -0.000 0.000 0.247 19 Y C 0.762 176.648 175.900 -0.022 0.000 1.138 19 Y CA -0.515 57.570 58.100 -0.025 0.000 1.228 19 Y CB 0.976 39.431 38.460 -0.009 0.000 1.252 19 Y HN -0.150 nan 8.280 nan 0.000 0.531 20 I N 1.097 121.688 120.570 0.035 0.000 2.436 20 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 20 I C -0.378 175.731 176.117 -0.012 0.000 1.010 20 I CA -0.758 60.542 61.300 -0.000 0.000 1.098 20 I CB 1.864 39.762 38.000 -0.170 0.000 1.266 20 I HN -0.051 nan 8.210 nan 0.000 0.434 21 S N 2.867 118.582 115.700 0.025 0.000 2.638 21 S HA 0.832 5.301 4.470 -0.000 0.000 0.302 21 S C 0.478 175.090 174.600 0.020 0.000 1.096 21 S CA -0.155 58.051 58.200 0.010 0.000 0.953 21 S CB 1.888 65.097 63.200 0.016 0.000 1.107 21 S HN 1.239 nan 8.310 nan 0.000 0.503 22 G N 0.431 109.235 108.800 0.008 0.000 2.160 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 22 G C -0.190 174.711 174.900 0.001 0.000 1.022 22 G CA 0.027 45.134 45.100 0.011 0.000 0.741 22 G HN 0.862 nan 8.290 nan 0.000 0.508 23 I N 1.430 121.989 120.570 -0.017 0.000 2.396 23 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 23 I C -1.269 174.821 176.117 -0.045 0.000 1.056 23 I CA -1.858 59.419 61.300 -0.039 0.000 1.365 23 I CB 0.656 38.621 38.000 -0.057 0.000 1.407 23 I HN -0.060 nan 8.210 nan 0.000 0.509 24 P HA 0.096 nan 4.420 nan 0.000 0.269 24 P C 0.261 177.510 177.300 -0.084 0.000 1.209 24 P CA -0.233 62.837 63.100 -0.050 0.000 0.776 24 P CB 0.492 32.168 31.700 -0.040 0.000 0.876 25 G N 1.340 110.121 108.800 -0.032 0.000 2.569 25 G HA2 0.203 4.163 3.960 -0.000 0.000 0.249 25 G HA3 0.203 4.163 3.960 -0.000 0.000 0.249 25 G C -0.438 174.438 174.900 -0.039 0.000 1.216 25 G CA -0.513 44.573 45.100 -0.023 0.000 0.845 25 G HN 0.547 nan 8.290 nan 0.000 0.568 26 K N 0.119 120.512 120.400 -0.011 0.000 2.270 26 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 26 K C 0.822 177.571 176.600 0.250 0.000 1.023 26 K CA -0.315 56.022 56.287 0.084 0.000 0.955 26 K CB 0.590 33.142 32.500 0.088 0.000 0.975 26 K HN 0.399 nan 8.250 nan 0.000 0.471 27 K N 2.967 123.634 120.400 0.445 0.000 2.393 27 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 27 K C 0.003 176.648 176.600 0.075 0.000 1.026 27 K CA 0.039 56.421 56.287 0.158 0.000 1.064 27 K CB 0.045 32.539 32.500 -0.010 0.000 0.833 27 K HN 0.539 nan 8.250 nan 0.000 0.521 28 I N 1.635 122.257 120.570 0.086 0.000 2.581 28 I HA -0.084 4.086 4.170 -0.000 0.000 0.285 28 I C 1.404 177.533 176.117 0.020 0.000 1.129 28 I CA -0.308 60.976 61.300 -0.027 0.000 1.397 28 I CB 1.157 39.074 38.000 -0.137 0.000 1.399 28 I HN 0.142 nan 8.210 nan 0.000 0.537 29 A N 6.270 129.083 122.820 -0.011 0.000 1.872 29 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 29 A C 0.776 178.406 177.584 0.076 0.000 1.187 29 A CA 1.178 53.239 52.037 0.041 0.000 0.614 29 A CB 0.015 19.036 19.000 0.034 0.000 0.826 29 A HN 0.814 nan 8.150 nan 0.000 0.442 30 Q N -4.108 115.702 119.800 0.017 0.000 2.511 30 Q HA 0.626 4.966 4.340 -0.000 0.000 0.289 30 Q C -0.838 175.145 176.000 -0.029 0.000 1.021 30 Q CA -0.638 55.236 55.803 0.118 0.000 0.785 30 Q CB 1.259 30.073 28.738 0.126 0.000 1.472 30 Q HN 0.170 nan 8.270 nan 0.000 0.411 31 F N -0.692 119.288 119.950 0.050 0.000 2.740 31 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 31 F C -0.122 175.736 175.800 0.097 0.000 1.098 31 F CA 0.080 58.084 58.000 0.007 0.000 1.258 31 F CB 1.085 40.059 39.000 -0.043 0.000 1.061 31 F HN 0.374 nan 8.300 nan 0.000 0.598 32 D N 1.201 121.774 120.400 0.289 0.000 2.308 32 D HA 0.492 5.132 4.640 -0.000 0.000 0.242 32 D C -0.277 176.159 176.300 0.228 0.000 1.059 32 D CA 0.147 54.299 54.000 0.254 0.000 0.830 32 D CB 2.091 43.022 40.800 0.218 0.000 1.161 32 D HN 0.032 nan 8.370 nan 0.000 0.494 33 M N 0.203 119.972 119.600 0.282 0.000 2.727 33 M HA 0.564 5.044 4.480 -0.000 0.000 0.300 33 M C 0.829 177.244 176.300 0.192 0.000 1.246 33 M CA -0.400 55.069 55.300 0.283 0.000 0.835 33 M CB 2.398 35.264 32.600 0.444 0.000 1.755 33 M HN 0.570 nan 8.290 nan 0.000 0.473 34 G N 0.947 109.765 108.800 0.030 0.000 2.512 34 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 34 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 34 G C -0.503 174.250 174.900 -0.244 0.000 1.199 34 G CA -0.499 44.325 45.100 -0.460 0.000 0.941 34 G HN 0.737 nan 8.290 nan 0.000 0.569 35 N N 2.822 121.365 118.700 -0.262 0.000 2.807 35 N HA 0.141 4.881 4.740 -0.000 0.000 0.259 35 N C 1.268 176.775 175.510 -0.005 0.000 1.149 35 N CA 0.624 53.623 53.050 -0.085 0.000 1.042 35 N CB 0.101 38.572 38.487 -0.027 0.000 1.367 35 N HN 0.638 nan 8.380 nan 0.000 0.516 36 N N -0.247 118.460 118.700 0.012 0.000 2.515 36 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 36 N C 1.630 177.158 175.510 0.030 0.000 1.109 36 N CA 0.301 53.377 53.050 0.043 0.000 0.903 36 N CB 0.018 38.545 38.487 0.068 0.000 0.969 36 N HN 0.288 nan 8.380 nan 0.000 0.450 37 G N -0.412 108.399 108.800 0.019 0.000 2.403 37 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 37 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 37 G C 0.543 175.449 174.900 0.010 0.000 1.154 37 G CA 0.478 45.585 45.100 0.012 0.000 0.784 37 G HN 0.596 nan 8.290 nan 0.000 0.538 38 A N -0.306 122.526 122.820 0.020 0.000 2.286 38 A HA 0.709 5.029 4.320 -0.000 0.000 0.286 38 A C 0.604 178.201 177.584 0.021 0.000 1.097 38 A CA 0.210 52.261 52.037 0.023 0.000 0.821 38 A CB 0.785 19.814 19.000 0.047 0.000 1.076 38 A HN 0.602 nan 8.150 nan 0.000 0.490 39 G N -0.611 108.185 108.800 -0.006 0.000 2.461 39 G HA2 0.555 4.515 3.960 -0.000 0.000 0.329 39 G HA3 0.555 4.515 3.960 -0.000 0.000 0.329 39 G C -2.827 172.033 174.900 -0.067 0.000 1.170 39 G CA -1.696 43.368 45.100 -0.059 0.000 0.935 39 G HN 0.432 nan 8.290 nan 0.000 0.492 40 P HA 0.084 nan 4.420 nan 0.000 0.238 40 P C 0.461 177.714 177.300 -0.078 0.000 1.434 40 P CA 0.537 63.396 63.100 -0.402 0.000 1.292 40 P CB -0.224 30.931 31.700 -0.909 0.000 1.804 41 T N -1.461 113.140 114.554 0.080 0.000 3.313 41 T HA 0.283 4.633 4.350 -0.000 0.000 0.263 41 T C -0.084 174.579 174.700 -0.062 0.000 0.983 41 T CA -0.519 61.569 62.100 -0.019 0.000 0.963 41 T CB -0.653 68.154 68.868 -0.103 0.000 1.141 41 T HN -0.034 nan 8.240 nan 0.000 0.526 42 Y N 0.898 121.229 120.300 0.051 0.000 2.496 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 42 Y C -1.431 174.555 175.900 0.142 0.000 1.140 42 Y CA -2.402 55.774 58.100 0.127 0.000 1.166 42 Y CB 1.064 39.666 38.460 0.237 0.000 1.249 42 Y HN 0.003 nan 8.280 nan 0.000 0.479 43 P HA 0.023 nan 4.420 nan 0.000 0.215 43 P C -0.580 176.838 177.300 0.197 0.000 1.157 43 P CA 1.066 64.270 63.100 0.174 0.000 0.856 43 P CB 0.286 32.058 31.700 0.119 0.000 0.786 44 A N -0.106 122.845 122.820 0.219 0.000 2.312 44 A HA 0.512 4.832 4.320 -0.000 0.000 0.326 44 A C -0.521 177.164 177.584 0.168 0.000 1.172 44 A CA -0.300 51.831 52.037 0.158 0.000 0.821 44 A CB 0.601 19.654 19.000 0.090 0.000 1.166 44 A HN 0.059 nan 8.150 nan 0.000 0.493 45 Q N 2.429 122.275 119.800 0.076 0.000 2.414 45 Q HA 0.531 4.871 4.340 -0.000 0.000 0.256 45 Q C -1.869 174.061 176.000 -0.117 0.000 0.974 45 Q CA -0.327 55.413 55.803 -0.104 0.000 0.723 45 Q CB 1.514 30.256 28.738 0.007 0.000 1.281 45 Q HN 0.567 nan 8.270 nan 0.000 0.470 46 V N 2.890 122.738 119.914 -0.110 0.000 2.713 46 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 46 V C -0.314 175.997 176.094 0.362 0.000 1.052 46 V CA -0.529 61.843 62.300 0.121 0.000 0.967 46 V CB 1.821 33.705 31.823 0.101 0.000 1.019 46 V HN 0.762 nan 8.190 nan 0.000 0.459 47 E N 2.352 122.704 120.200 0.253 0.000 2.317 47 E HA 0.580 4.930 4.350 -0.000 0.000 0.270 47 E C -1.562 174.744 176.600 -0.491 0.000 0.885 47 E CA -1.014 55.273 56.400 -0.189 0.000 0.760 47 E CB 2.838 32.360 29.700 -0.298 0.000 1.227 47 E HN 0.409 nan 8.360 nan 0.000 0.434 48 L N 2.360 123.064 121.223 -0.866 0.000 2.262 48 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 48 L C -1.322 175.385 176.870 -0.272 0.000 1.035 48 L CA -0.613 53.828 54.840 -0.665 0.000 0.820 48 L CB 1.319 42.829 42.059 -0.914 0.000 1.204 48 L HN 0.374 nan 8.230 nan 0.000 0.424 49 V N 6.081 125.910 119.914 -0.140 0.000 2.370 49 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 49 V C 0.203 176.266 176.094 -0.052 0.000 1.029 49 V CA -0.803 61.466 62.300 -0.052 0.000 0.870 49 V CB 1.582 33.404 31.823 -0.002 0.000 0.984 49 V HN 0.475 nan 8.190 nan 0.000 0.451 50 V N 4.859 124.742 119.914 -0.052 0.000 2.637 50 V HA 0.129 4.248 4.120 -0.000 0.000 0.296 50 V C 1.139 177.216 176.094 -0.029 0.000 1.046 50 V CA 0.180 62.450 62.300 -0.050 0.000 1.066 50 V CB 1.212 32.997 31.823 -0.062 0.000 0.968 50 V HN 0.990 nan 8.190 nan 0.000 0.483 51 E N 3.594 123.778 120.200 -0.027 0.000 2.476 51 E HA 0.209 4.559 4.350 -0.000 0.000 0.196 51 E C -0.346 176.242 176.600 -0.021 0.000 1.029 51 E CA 0.083 56.473 56.400 -0.016 0.000 0.896 51 E CB 0.451 30.144 29.700 -0.012 0.000 1.012 51 E HN 0.571 nan 8.360 nan 0.000 0.475 52 K N 0.971 121.349 120.400 -0.037 0.000 2.543 52 K HA 0.333 4.653 4.320 -0.000 0.000 0.255 52 K C -3.006 173.540 176.600 -0.091 0.000 0.934 52 K CA -2.112 54.145 56.287 -0.050 0.000 0.810 52 K CB 2.329 34.803 32.500 -0.044 0.000 1.315 52 K HN -0.225 nan 8.250 nan 0.000 0.433 53 P HA 0.071 nan 4.420 nan 0.000 0.271 53 P C -0.868 176.318 177.300 -0.190 0.000 1.216 53 P CA -0.401 62.531 63.100 -0.281 0.000 0.771 53 P CB 0.753 32.160 31.700 -0.489 0.000 0.864 54 V N 0.453 120.267 119.914 -0.166 0.000 3.203 54 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 54 V C -1.373 174.675 176.094 -0.076 0.000 1.361 54 V CA -0.997 61.245 62.300 -0.097 0.000 1.066 54 V CB 1.848 33.634 31.823 -0.062 0.000 1.085 54 V HN 0.284 nan 8.190 nan 0.000 0.456 55 Q N 0.660 120.444 119.800 -0.027 0.000 2.312 55 Q HA 0.724 5.064 4.340 -0.000 0.000 0.263 55 Q C -1.406 174.606 176.000 0.020 0.000 0.995 55 Q CA -0.577 55.231 55.803 0.009 0.000 0.853 55 Q CB 2.895 31.670 28.738 0.061 0.000 1.300 55 Q HN 0.712 nan 8.270 nan 0.000 0.448 56 I N 2.919 123.497 120.570 0.014 0.000 2.411 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 56 I C 0.003 176.133 176.117 0.022 0.000 1.012 56 I CA -0.651 60.651 61.300 0.003 0.000 1.119 56 I CB 1.192 39.168 38.000 -0.039 0.000 1.261 56 I HN 0.364 nan 8.210 nan 0.000 0.448 57 R N 4.472 124.993 120.500 0.036 0.000 2.679 57 R HA 0.031 4.371 4.340 -0.000 0.000 0.268 57 R C 1.429 177.767 176.300 0.064 0.000 1.044 57 R CA -0.309 55.829 56.100 0.063 0.000 1.105 57 R CB 0.408 30.726 30.300 0.029 0.000 0.989 57 R HN 0.663 nan 8.270 nan 0.000 0.447 58 H N 2.627 121.666 119.070 -0.052 0.000 2.518 58 H HA -0.125 4.431 4.556 -0.000 0.000 0.292 58 H C 0.518 175.816 175.328 -0.049 0.000 1.068 58 H CA 1.601 57.617 56.048 -0.055 0.000 1.275 58 H CB -0.275 29.463 29.762 -0.039 0.000 1.375 58 H HN 0.581 nan 8.280 nan 0.000 0.563 59 N N 1.146 119.600 118.700 -0.410 0.000 2.039 59 N HA -0.081 4.659 4.740 -0.000 0.000 0.193 59 N C 2.218 177.635 175.510 -0.154 0.000 1.044 59 N CA 1.192 54.031 53.050 -0.352 0.000 0.847 59 N CB -0.153 38.185 38.487 -0.247 0.000 1.030 59 N HN 0.439 nan 8.380 nan 0.000 0.422 60 A N 1.650 124.416 122.820 -0.090 0.000 1.969 60 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 60 A C 2.147 179.710 177.584 -0.035 0.000 1.169 60 A CA 0.869 52.880 52.037 -0.044 0.000 0.635 60 A CB -0.372 18.615 19.000 -0.023 0.000 0.810 60 A HN 0.089 nan 8.150 nan 0.000 0.445 61 L N -0.121 121.066 121.223 -0.059 0.000 1.994 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 61 L C 2.516 179.359 176.870 -0.045 0.000 1.071 61 L CA 2.389 57.181 54.840 -0.080 0.000 0.745 61 L CB -1.565 40.409 42.059 -0.141 0.000 0.892 61 L HN 0.536 nan 8.230 nan 0.000 0.431 62 E N 0.168 120.326 120.200 -0.070 0.000 2.038 62 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 62 E C 2.171 178.766 176.600 -0.008 0.000 1.000 62 E CA 1.772 58.141 56.400 -0.052 0.000 0.803 62 E CB -0.234 29.425 29.700 -0.069 0.000 0.750 62 E HN 0.343 nan 8.360 nan 0.000 0.448 63 A N 0.639 123.449 122.820 -0.016 0.000 1.933 63 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 63 A C 2.419 180.024 177.584 0.035 0.000 1.175 63 A CA 2.255 54.294 52.037 0.002 0.000 0.628 63 A CB -0.985 18.008 19.000 -0.012 0.000 0.814 63 A HN 0.397 nan 8.150 nan 0.000 0.444 64 A N -0.548 122.313 122.820 0.068 0.000 1.855 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 64 A C 2.307 179.972 177.584 0.134 0.000 1.191 64 A CA 1.566 53.679 52.037 0.128 0.000 0.613 64 A CB -0.524 18.611 19.000 0.224 0.000 0.829 64 A HN 0.475 nan 8.150 nan 0.000 0.442 65 R N -0.232 120.402 120.500 0.223 0.000 2.070 65 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 65 R C 2.104 178.474 176.300 0.116 0.000 1.137 65 R CA 1.864 58.074 56.100 0.182 0.000 0.945 65 R CB -0.621 29.809 30.300 0.216 0.000 0.845 65 R HN 0.330 nan 8.270 nan 0.000 0.430 66 V N 1.308 121.268 119.914 0.078 0.000 2.219 66 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 66 V C 2.555 178.679 176.094 0.051 0.000 1.053 66 V CA 2.177 64.512 62.300 0.058 0.000 1.009 66 V CB -1.019 30.823 31.823 0.033 0.000 0.636 66 V HN 0.552 nan 8.190 nan 0.000 0.445 67 A N -0.486 122.357 122.820 0.038 0.000 2.042 67 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 67 A C 2.297 179.898 177.584 0.028 0.000 1.167 67 A CA 2.536 54.589 52.037 0.026 0.000 0.649 67 A CB -0.654 18.352 19.000 0.010 0.000 0.809 67 A HN 0.660 nan 8.150 nan 0.000 0.457 68 A N -0.586 122.255 122.820 0.035 0.000 1.861 68 A HA -0.072 4.248 4.320 -0.000 0.000 0.212 68 A C 2.062 179.577 177.584 -0.115 0.000 1.199 68 A CA 1.291 53.331 52.037 0.006 0.000 0.613 68 A CB -0.562 18.512 19.000 0.124 0.000 0.846 68 A HN 0.629 nan 8.150 nan 0.000 0.446 69 N N -0.504 118.177 118.700 -0.031 0.000 2.171 69 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 69 N C 2.033 177.495 175.510 -0.080 0.000 1.021 69 N CA 0.873 53.854 53.050 -0.114 0.000 0.854 69 N CB -0.175 38.401 38.487 0.147 0.000 0.994 69 N HN 0.433 nan 8.380 nan 0.000 0.426 70 R N -0.269 120.229 120.500 -0.004 0.000 2.200 70 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 70 R C 1.722 178.008 176.300 -0.024 0.000 1.127 70 R CA 1.143 57.243 56.100 -0.001 0.000 0.989 70 R CB -0.248 30.067 30.300 0.026 0.000 0.869 70 R HN 0.401 nan 8.270 nan 0.000 0.459 71 Y N -0.381 119.830 120.300 -0.149 0.000 2.397 71 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 71 Y C 1.617 177.364 175.900 -0.254 0.000 1.115 71 Y CA 0.412 58.406 58.100 -0.176 0.000 1.208 71 Y CB 0.063 38.414 38.460 -0.181 0.000 1.046 71 Y HN -0.177 nan 8.280 nan 0.000 0.552 72 V N 1.504 121.161 119.914 -0.428 0.000 3.504 72 V HA -0.160 3.960 4.120 -0.000 0.000 0.273 72 V C 0.224 176.005 176.094 -0.521 0.000 1.228 72 V CA 1.103 63.007 62.300 -0.661 0.000 1.189 72 V CB -0.845 30.402 31.823 -0.961 0.000 0.881 72 V HN 0.360 nan 8.190 nan 0.000 0.529 73 Q N 0.173 119.728 119.800 -0.408 0.000 3.041 73 Q HA 0.248 4.588 4.340 -0.000 0.000 0.372 73 Q C 0.676 176.478 176.000 -0.329 0.000 1.241 73 Q CA 0.173 55.825 55.803 -0.252 0.000 1.010 73 Q CB 0.042 28.692 28.738 -0.147 0.000 1.467 73 Q HN 0.550 nan 8.270 nan 0.000 0.462 74 N N -2.053 116.397 118.700 -0.416 0.000 2.145 74 N HA 0.150 4.890 4.740 -0.000 0.000 0.219 74 N C 0.424 175.787 175.510 -0.246 0.000 1.266 74 N CA 0.191 53.005 53.050 -0.393 0.000 0.902 74 N CB 0.820 38.931 38.487 -0.625 0.000 1.078 74 N HN 0.015 nan 8.380 nan 0.000 0.513 75 S N -1.051 114.518 115.700 -0.218 0.000 2.520 75 S HA 0.500 4.970 4.470 -0.000 0.000 0.219 75 S C 0.197 174.785 174.600 -0.020 0.000 1.028 75 S CA 0.226 58.369 58.200 -0.095 0.000 0.921 75 S CB 1.068 64.230 63.200 -0.064 0.000 0.844 75 S HN 0.535 nan 8.310 nan 0.000 0.495 76 G N 0.870 109.647 108.800 -0.038 0.000 2.770 76 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 76 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 76 G C 0.482 175.403 174.900 0.035 0.000 1.180 76 G CA -0.432 44.665 45.100 -0.005 0.000 0.767 76 G HN 0.392 nan 8.290 nan 0.000 0.646 77 A N 0.647 123.477 122.820 0.017 0.000 1.997 77 A HA 0.294 4.614 4.320 -0.000 0.000 0.221 77 A C 2.281 179.884 177.584 0.032 0.000 1.172 77 A CA 2.940 54.994 52.037 0.029 0.000 0.645 77 A CB -0.184 18.824 19.000 0.013 0.000 0.813 77 A HN 2.533 nan 8.150 nan 0.000 0.454 78 A N -1.535 121.297 122.820 0.019 0.000 2.631 78 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 78 A C 0.822 178.402 177.584 -0.007 0.000 1.156 78 A CA 0.479 52.513 52.037 -0.005 0.000 0.963 78 A CB -0.784 18.212 19.000 -0.006 0.000 1.202 78 A HN 1.029 nan 8.150 nan 0.000 0.523 79 A N 0.453 123.297 122.820 0.040 0.000 2.455 79 A HA 0.200 4.520 4.320 -0.000 0.000 0.244 79 A C 0.550 178.148 177.584 0.024 0.000 1.099 79 A CA 0.028 52.119 52.037 0.090 0.000 0.786 79 A CB -0.062 19.084 19.000 0.243 0.000 1.051 79 A HN 0.587 nan 8.150 nan 0.000 0.508 80 N N 0.524 119.295 118.700 0.119 0.000 2.719 80 N HA 0.440 5.180 4.740 -0.000 0.000 0.243 80 N C -1.518 174.191 175.510 0.332 0.000 1.104 80 N CA -0.096 53.048 53.050 0.155 0.000 0.981 80 N CB 0.029 38.605 38.487 0.149 0.000 1.290 80 N HN 0.599 nan 8.380 nan 0.000 0.513 81 Y N 0.270 120.683 120.300 0.188 0.000 2.687 81 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 81 Y C -2.186 173.701 175.900 -0.020 0.000 1.189 81 Y CA -1.380 56.708 58.100 -0.020 0.000 1.097 81 Y CB 0.547 38.955 38.460 -0.087 0.000 1.342 81 Y HN 0.132 nan 8.280 nan 0.000 0.461 82 K N 2.262 122.671 120.400 0.015 0.000 2.443 82 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 82 K C -2.289 174.680 176.600 0.616 0.000 0.933 82 K CA -0.629 55.785 56.287 0.212 0.000 0.792 82 K CB 2.890 35.475 32.500 0.141 0.000 1.185 82 K HN 0.544 nan 8.250 nan 0.000 0.425 83 F N 2.476 122.671 119.950 0.408 0.000 2.482 83 F HA 0.489 5.016 4.527 -0.000 0.000 0.331 83 F C -0.694 175.339 175.800 0.389 0.000 1.115 83 F CA -1.052 57.175 58.000 0.377 0.000 0.955 83 F CB 1.662 40.859 39.000 0.329 0.000 1.136 83 F HN 0.510 nan 8.300 nan 0.000 0.452 84 R N 6.342 126.985 120.500 0.238 0.000 2.532 84 R HA 0.494 4.834 4.340 -0.000 0.000 0.297 84 R C -1.228 175.108 176.300 0.060 0.000 0.984 84 R CA -0.910 55.316 56.100 0.211 0.000 0.884 84 R CB 2.755 33.306 30.300 0.419 0.000 1.182 84 R HN 0.728 nan 8.270 nan 0.000 0.442 85 I N 4.718 125.285 120.570 -0.004 0.000 2.306 85 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 85 I C 1.102 177.184 176.117 -0.059 0.000 1.036 85 I CA -0.592 60.537 61.300 -0.286 0.000 1.221 85 I CB 0.485 38.143 38.000 -0.569 0.000 1.385 85 I HN 0.690 nan 8.210 nan 0.000 0.472 86 R N 5.198 125.670 120.500 -0.047 0.000 2.276 86 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 86 R C -0.128 176.249 176.300 0.128 0.000 1.017 86 R CA -0.009 56.156 56.100 0.109 0.000 1.010 86 R CB -0.296 30.073 30.300 0.114 0.000 0.900 86 R HN 0.403 nan 8.270 nan 0.000 0.469 87 K N 1.272 121.652 120.400 -0.034 0.000 2.098 87 K HA 0.365 4.685 4.320 -0.000 0.000 0.258 87 K C -0.777 175.793 176.600 -0.050 0.000 0.973 87 K CA -0.618 55.687 56.287 0.031 0.000 0.898 87 K CB 0.888 33.345 32.500 -0.072 0.000 1.057 87 K HN -0.137 nan 8.250 nan 0.000 0.447 88 F N 1.854 121.720 119.950 -0.141 0.000 2.551 88 F HA 0.292 4.819 4.527 -0.000 0.000 0.316 88 F C -1.813 173.640 175.800 -0.578 0.000 1.089 88 F CA -2.329 55.429 58.000 -0.402 0.000 0.915 88 F CB 1.915 40.397 39.000 -0.864 0.000 1.186 88 F HN 0.286 nan 8.300 nan 0.000 0.456 89 P HA 0.110 nan 4.420 nan 0.000 0.256 89 P C 0.187 177.387 177.300 -0.166 0.000 1.688 89 P CA 0.414 63.434 63.100 -0.134 0.000 1.162 89 P CB -0.340 31.334 31.700 -0.042 0.000 1.870 90 F N 0.007 120.033 119.950 0.127 0.000 2.387 90 F HA 0.023 4.550 4.527 -0.000 0.000 0.294 90 F C 1.653 177.513 175.800 0.101 0.000 1.093 90 F CA 0.061 58.115 58.000 0.090 0.000 1.420 90 F CB -0.404 38.648 39.000 0.086 0.000 1.086 90 F HN 0.277 nan 8.300 nan 0.000 0.531 91 H N 1.136 120.333 119.070 0.211 0.000 2.955 91 H HA 0.224 4.779 4.556 -0.000 0.000 0.290 91 H C -0.447 174.948 175.328 0.112 0.000 1.047 91 H CA -0.461 55.683 56.048 0.159 0.000 1.484 91 H CB 0.351 30.204 29.762 0.152 0.000 1.501 91 H HN -0.248 nan 8.280 nan 0.000 0.521 92 V N 7.612 127.402 119.914 -0.207 0.000 2.555 92 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 92 V C 0.615 176.679 176.094 -0.051 0.000 1.044 92 V CA -0.279 61.953 62.300 -0.113 0.000 1.026 92 V CB 0.404 32.135 31.823 -0.155 0.000 0.981 92 V HN 0.666 nan 8.190 nan 0.000 0.480 93 I N 3.155 123.705 120.570 -0.033 0.000 2.474 93 I HA 0.737 4.907 4.170 -0.000 0.000 0.294 93 I C -0.147 175.962 176.117 -0.012 0.000 1.005 93 I CA -0.955 60.334 61.300 -0.019 0.000 1.113 93 I CB 1.767 39.675 38.000 -0.153 0.000 1.289 93 I HN 0.531 nan 8.210 nan 0.000 0.436 94 R N 3.348 123.872 120.500 0.040 0.000 2.797 94 R HA 0.733 5.073 4.340 -0.000 0.000 0.251 94 R C -0.887 175.483 176.300 0.117 0.000 1.107 94 R CA -0.941 55.162 56.100 0.005 0.000 1.084 94 R CB 1.476 31.657 30.300 -0.198 0.000 1.205 94 R HN 0.751 nan 8.270 nan 0.000 0.515 95 E N 0.715 120.943 120.200 0.047 0.000 2.311 95 E HA 0.083 4.433 4.350 -0.000 0.000 0.281 95 E C -1.506 175.098 176.600 0.007 0.000 0.905 95 E CA -0.645 55.796 56.400 0.069 0.000 0.778 95 E CB 1.463 31.244 29.700 0.135 0.000 1.240 95 E HN 0.501 nan 8.360 nan 0.000 0.410 96 N N 4.480 123.171 118.700 -0.014 0.000 2.895 96 N HA 0.053 4.793 4.740 -0.000 0.000 0.277 96 N C -0.709 174.805 175.510 0.008 0.000 1.185 96 N CA -0.086 52.958 53.050 -0.010 0.000 1.106 96 N CB 0.158 38.633 38.487 -0.021 0.000 1.422 96 N HN 0.402 nan 8.380 nan 0.000 0.521 110 G N 1.439 110.246 108.800 0.012 0.000 3.394 110 G HA2 0.122 4.082 3.960 -0.000 0.000 0.153 110 G HA3 0.122 4.082 3.960 -0.000 0.000 0.153 110 G C 0.148 175.053 174.900 0.009 0.000 1.355 110 G CA -0.183 44.922 45.100 0.008 0.000 1.281 110 G HN 0.384 nan 8.290 nan 0.000 0.738 111 M N 1.436 121.041 119.600 0.008 0.000 2.428 111 M HA 0.358 4.838 4.480 -0.000 0.000 0.239 111 M C 1.001 177.311 176.300 0.016 0.000 1.121 111 M CA -0.186 55.120 55.300 0.009 0.000 1.019 111 M CB -0.236 32.367 32.600 0.005 0.000 1.485 111 M HN 0.323 nan 8.290 nan 0.000 0.484 112 R N 1.064 121.574 120.500 0.017 0.000 2.438 112 R HA 0.378 4.718 4.340 -0.000 0.000 0.287 112 R C 0.329 176.647 176.300 0.030 0.000 1.077 112 R CA 0.642 56.755 56.100 0.020 0.000 1.034 112 R CB 0.472 30.782 30.300 0.016 0.000 0.993 112 R HN 0.272 nan 8.270 nan 0.000 0.459 113 A N 4.952 127.794 122.820 0.036 0.000 2.312 113 A HA -0.109 4.211 4.320 -0.000 0.000 0.286 113 A C -1.551 176.077 177.584 0.073 0.000 1.425 113 A CA 0.492 52.561 52.037 0.054 0.000 0.748 113 A CB -1.008 18.019 19.000 0.044 0.000 1.126 113 A HN 0.876 nan 8.150 nan 0.000 0.368 114 P HA 0.081 nan 4.420 nan 0.000 0.251 114 P C 0.401 177.753 177.300 0.087 0.000 1.223 114 P CA -0.073 63.065 63.100 0.065 0.000 0.796 114 P CB -0.005 31.716 31.700 0.035 0.000 1.068 115 F N 2.605 122.548 119.950 -0.011 0.000 2.569 115 F HA 0.238 4.765 4.527 -0.000 0.000 0.395 115 F C 1.280 177.078 175.800 -0.003 0.000 1.028 115 F CA 0.180 58.168 58.000 -0.021 0.000 1.158 115 F CB 0.058 39.046 39.000 -0.020 0.000 1.023 115 F HN -0.071 nan 8.300 nan 0.000 0.547 116 G N 5.855 114.455 108.800 -0.334 0.000 2.684 116 G HA2 0.223 4.183 3.960 -0.000 0.000 0.255 116 G HA3 0.223 4.183 3.960 -0.000 0.000 0.255 116 G C -0.908 173.952 174.900 -0.067 0.000 1.219 116 G CA -0.774 44.228 45.100 -0.162 0.000 0.901 116 G HN 0.830 nan 8.290 nan 0.000 0.548 117 K N -0.100 120.305 120.400 0.008 0.000 2.156 117 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 117 K C -2.970 173.658 176.600 0.046 0.000 0.950 117 K CA -1.843 54.481 56.287 0.062 0.000 0.849 117 K CB 2.117 34.655 32.500 0.064 0.000 1.100 117 K HN 0.056 nan 8.250 nan 0.000 0.434 118 P HA -0.108 nan 4.420 nan 0.000 0.263 118 P C 0.237 177.548 177.300 0.018 0.000 1.195 118 P CA -0.211 62.920 63.100 0.051 0.000 0.762 118 P CB 0.685 32.421 31.700 0.061 0.000 0.799 119 V N 1.256 121.164 119.914 -0.010 0.000 3.548 119 V HA 0.646 4.766 4.120 -0.000 0.000 0.279 119 V C 0.597 176.656 176.094 -0.058 0.000 1.446 119 V CA 0.714 63.000 62.300 -0.023 0.000 1.023 119 V CB 0.096 31.911 31.823 -0.013 0.000 0.820 119 V HN 0.641 nan 8.190 nan 0.000 0.438 120 G N 0.384 109.124 108.800 -0.099 0.000 2.325 120 G HA2 0.539 4.499 3.960 -0.000 0.000 0.295 120 G HA3 0.539 4.499 3.960 -0.000 0.000 0.295 120 G C -0.807 173.990 174.900 -0.172 0.000 1.274 120 G CA 0.297 45.320 45.100 -0.128 0.000 0.857 120 G HN 0.865 nan 8.290 nan 0.000 0.499 121 T N -2.677 111.750 114.554 -0.211 0.000 2.883 121 T HA 0.974 5.324 4.350 -0.000 0.000 0.301 121 T C -0.350 174.341 174.700 -0.015 0.000 1.158 121 T CA 0.112 62.130 62.100 -0.138 0.000 1.007 121 T CB 1.771 70.512 68.868 -0.212 0.000 1.186 121 T HN 2.362 nan 8.240 nan 0.000 0.499 122 A N 0.481 123.332 122.820 0.053 0.000 2.594 122 A HA 0.964 5.284 4.320 -0.000 0.000 0.291 122 A C -0.924 176.721 177.584 0.102 0.000 1.105 122 A CA -0.767 51.322 52.037 0.088 0.000 0.694 122 A CB 1.221 20.286 19.000 0.109 0.000 1.291 122 A HN 1.711 nan 8.150 nan 0.000 0.410 123 A N 0.796 123.652 122.820 0.059 0.000 2.318 123 A HA 0.711 5.031 4.320 -0.000 0.000 0.324 123 A C -0.138 177.474 177.584 0.047 0.000 1.170 123 A CA -0.586 51.483 52.037 0.053 0.000 0.810 123 A CB 0.556 19.549 19.000 -0.011 0.000 1.198 123 A HN 0.703 nan 8.150 nan 0.000 0.484 124 R N 1.635 122.179 120.500 0.073 0.000 2.202 124 R HA 0.466 4.806 4.340 -0.000 0.000 0.334 124 R C -1.120 175.203 176.300 0.038 0.000 1.036 124 R CA -0.191 55.924 56.100 0.025 0.000 0.878 124 R CB 1.121 31.435 30.300 0.023 0.000 1.067 124 R HN 0.476 nan 8.270 nan 0.000 0.457 125 V N 3.614 123.510 119.914 -0.030 0.000 2.495 125 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 125 V C -0.353 175.687 176.094 -0.089 0.000 1.031 125 V CA -0.951 61.336 62.300 -0.022 0.000 0.871 125 V CB 1.595 33.380 31.823 -0.062 0.000 0.988 125 V HN 0.705 nan 8.190 nan 0.000 0.432 126 H N 1.806 120.854 119.070 -0.037 0.000 2.487 126 H HA 0.541 5.097 4.556 -0.000 0.000 0.333 126 H C 0.845 176.154 175.328 -0.033 0.000 1.114 126 H CA 0.764 56.793 56.048 -0.031 0.000 1.310 126 H CB 1.390 31.136 29.762 -0.027 0.000 1.462 126 H HN 0.910 nan 8.280 nan 0.000 0.516 127 G N 1.072 109.871 108.800 -0.002 0.000 2.224 127 G HA2 0.275 4.235 3.960 -0.000 0.000 0.239 127 G HA3 0.275 4.235 3.960 -0.000 0.000 0.239 127 G C 0.660 175.583 174.900 0.037 0.000 1.240 127 G CA 0.389 45.492 45.100 0.004 0.000 0.896 127 G HN 1.064 nan 8.290 nan 0.000 0.496 128 A N 1.832 124.663 122.820 0.019 0.000 3.469 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.244 128 A C 0.792 178.394 177.584 0.029 0.000 1.181 128 A CA 0.814 52.868 52.037 0.029 0.000 1.418 128 A CB -2.174 16.848 19.000 0.037 0.000 1.060 128 A HN 0.774 nan 8.150 nan 0.000 0.897 129 N N 0.987 119.687 118.700 0.001 0.000 2.493 129 N HA 0.458 5.198 4.740 -0.000 0.000 0.275 129 N C -0.265 175.216 175.510 -0.048 0.000 1.186 129 N CA -0.098 52.910 53.050 -0.070 0.000 0.978 129 N CB 0.243 38.679 38.487 -0.086 0.000 1.184 129 N HN 0.689 nan 8.380 nan 0.000 0.487 130 H N 0.558 119.594 119.070 -0.057 0.000 2.488 130 H HA 0.206 4.762 4.556 -0.000 0.000 0.322 130 H C 0.638 175.874 175.328 -0.153 0.000 1.078 130 H CA -0.532 55.447 56.048 -0.114 0.000 1.260 130 H CB 1.736 31.435 29.762 -0.105 0.000 1.425 130 H HN 0.595 nan 8.280 nan 0.000 0.471 131 I N 1.846 122.331 120.570 -0.141 0.000 2.703 131 I HA 0.114 4.284 4.170 -0.000 0.000 0.259 131 I C -0.484 175.330 176.117 -0.506 0.000 1.151 131 I CA 0.389 61.483 61.300 -0.343 0.000 1.470 131 I CB 0.380 38.120 38.000 -0.432 0.000 1.112 131 I HN 0.272 nan 8.210 nan 0.000 0.437 132 F N 1.278 121.032 119.950 -0.327 0.000 2.563 132 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 132 F C -0.417 175.164 175.800 -0.365 0.000 1.076 132 F CA -0.944 56.797 58.000 -0.433 0.000 0.921 132 F CB 2.014 40.609 39.000 -0.676 0.000 1.209 132 F HN -0.303 nan 8.300 nan 0.000 0.462 133 I N 2.552 123.143 120.570 0.035 0.000 2.571 133 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 133 I C -0.630 175.441 176.117 -0.077 0.000 1.115 133 I CA -0.660 60.564 61.300 -0.128 0.000 1.045 133 I CB 1.293 39.055 38.000 -0.396 0.000 1.238 133 I HN 0.629 nan 8.210 nan 0.000 0.424 134 A N 6.578 129.431 122.820 0.055 0.000 2.356 134 A HA 0.873 5.193 4.320 -0.000 0.000 0.323 134 A C -1.692 175.635 177.584 -0.429 0.000 1.119 134 A CA -0.548 51.533 52.037 0.074 0.000 0.790 134 A CB 1.680 20.707 19.000 0.045 0.000 1.273 134 A HN 0.677 nan 8.150 nan 0.000 0.452 135 W N 1.724 123.005 121.300 -0.031 0.000 2.554 135 W HA 0.555 5.215 4.660 -0.000 0.000 0.324 135 W C -0.971 175.270 176.519 -0.464 0.000 1.018 135 W CA -0.481 56.700 57.345 -0.274 0.000 1.243 135 W CB 1.769 30.957 29.460 -0.453 0.000 1.345 135 W HN 0.589 nan 8.180 nan 0.000 0.441 136 V N 4.878 124.810 119.914 0.029 0.000 3.078 136 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 136 V C -0.223 176.054 176.094 0.305 0.000 1.138 136 V CA -0.833 61.556 62.300 0.149 0.000 1.007 136 V CB 2.239 34.056 31.823 -0.009 0.000 1.045 136 V HN 0.455 nan 8.190 nan 0.000 0.432 137 N N 3.488 122.370 118.700 0.304 0.000 2.408 137 N HA 0.387 5.127 4.740 -0.000 0.000 0.260 137 N C -2.707 172.866 175.510 0.105 0.000 1.242 137 N CA -1.330 51.838 53.050 0.197 0.000 0.959 137 N CB 0.440 39.013 38.487 0.144 0.000 1.201 137 N HN 0.438 nan 8.380 nan 0.000 0.511 138 P HA 0.023 nan 4.420 nan 0.000 0.252 138 P C -0.571 176.741 177.300 0.020 0.000 1.183 138 P CA 1.014 64.137 63.100 0.038 0.000 0.973 138 P CB -0.172 31.547 31.700 0.031 0.000 0.990 139 D N 2.748 123.149 120.400 0.002 0.000 4.239 139 D HA 0.080 4.720 4.640 -0.000 0.000 0.242 139 D C -2.638 173.622 176.300 -0.065 0.000 1.453 139 D CA -0.757 53.230 54.000 -0.023 0.000 0.841 139 D CB -0.453 40.342 40.800 -0.009 0.000 1.362 139 D HN 0.063 nan 8.370 nan 0.000 0.855 140 P HA 0.213 nan 4.420 nan 0.000 0.258 140 P C 0.217 177.442 177.300 -0.125 0.000 1.563 140 P CA 0.025 63.056 63.100 -0.116 0.000 1.241 140 P CB 0.176 31.827 31.700 -0.082 0.000 1.811 141 N N 0.585 119.187 118.700 -0.164 0.000 2.322 141 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 141 N C 1.623 177.016 175.510 -0.195 0.000 1.088 141 N CA 0.330 53.306 53.050 -0.123 0.000 0.885 141 N CB 0.160 38.542 38.487 -0.174 0.000 1.013 141 N HN 0.162 nan 8.380 nan 0.000 0.472 142 V N 1.088 120.771 119.914 -0.384 0.000 2.515 142 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 142 V C 1.843 177.515 176.094 -0.704 0.000 1.058 142 V CA 1.712 63.593 62.300 -0.699 0.000 1.064 142 V CB -0.223 31.099 31.823 -0.835 0.000 0.675 142 V HN 0.152 nan 8.190 nan 0.000 0.461 143 E N -0.404 119.564 120.200 -0.386 0.000 2.204 143 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 143 E C 2.084 178.607 176.600 -0.128 0.000 0.990 143 E CA 1.490 57.779 56.400 -0.185 0.000 0.821 143 E CB 0.049 29.695 29.700 -0.090 0.000 0.750 143 E HN 0.761 nan 8.360 nan 0.000 0.477 144 E N -0.138 119.959 120.200 -0.172 0.000 2.190 144 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 144 E C 1.631 178.042 176.600 -0.314 0.000 0.978 144 E CA 0.894 57.173 56.400 -0.202 0.000 0.839 144 E CB -0.034 29.560 29.700 -0.177 0.000 0.787 144 E HN 0.219 nan 8.360 nan 0.000 0.473 145 A N -0.012 122.639 122.820 -0.282 0.000 2.070 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 145 A C 1.473 179.022 177.584 -0.058 0.000 1.159 145 A CA 1.131 53.022 52.037 -0.243 0.000 0.656 145 A CB -0.746 18.018 19.000 -0.394 0.000 0.800 145 A HN 0.407 nan 8.150 nan 0.000 0.453 146 W N -0.538 120.677 121.300 -0.141 0.000 2.812 146 W HA 0.205 4.865 4.660 -0.000 0.000 0.263 146 W C 2.225 178.690 176.519 -0.091 0.000 1.284 146 W CA 0.045 57.332 57.345 -0.096 0.000 1.430 146 W CB -0.524 28.908 29.460 -0.047 0.000 1.088 146 W HN 0.355 nan 8.180 nan 0.000 0.623 147 R N 1.055 121.612 120.500 0.096 0.000 2.120 147 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 147 R C 1.916 178.206 176.300 -0.016 0.000 1.123 147 R CA 1.151 57.262 56.100 0.018 0.000 0.975 147 R CB -0.030 30.242 30.300 -0.048 0.000 0.866 147 R HN 0.128 nan 8.270 nan 0.000 0.446 148 R N -0.753 119.714 120.500 -0.055 0.000 2.200 148 R HA 0.076 4.415 4.340 -0.000 0.000 0.208 148 R C 2.110 178.408 176.300 -0.003 0.000 1.033 148 R CA 0.781 56.840 56.100 -0.068 0.000 1.000 148 R CB 0.046 30.254 30.300 -0.154 0.000 0.906 148 R HN 0.153 nan 8.270 nan 0.000 0.462 149 A N 2.469 125.322 122.820 0.055 0.000 1.874 149 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 149 A C 1.909 179.530 177.584 0.062 0.000 1.189 149 A CA 1.073 53.149 52.037 0.065 0.000 0.615 149 A CB -0.208 18.825 19.000 0.055 0.000 0.830 149 A HN 0.163 nan 8.150 nan 0.000 0.443 150 K N -0.773 119.655 120.400 0.047 0.000 2.589 150 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 150 K C 1.229 177.838 176.600 0.014 0.000 1.029 150 K CA 1.022 57.324 56.287 0.025 0.000 1.031 150 K CB -0.231 32.274 32.500 0.008 0.000 0.821 150 K HN 0.348 nan 8.250 nan 0.000 0.502 151 M N 1.173 120.781 119.600 0.013 0.000 2.476 151 M HA 0.071 4.551 4.480 -0.000 0.000 0.262 151 M C 0.855 177.157 176.300 0.003 0.000 1.111 151 M CA 1.321 56.621 55.300 0.001 0.000 1.127 151 M CB 0.381 32.975 32.600 -0.010 0.000 1.376 151 M HN 0.023 nan 8.290 nan 0.000 0.465 152 K N -0.224 120.184 120.400 0.013 0.000 2.455 152 K HA 0.283 4.602 4.320 -0.000 0.000 0.206 152 K C -0.685 175.923 176.600 0.013 0.000 1.027 152 K CA -0.135 56.159 56.287 0.012 0.000 1.113 152 K CB 0.756 33.265 32.500 0.015 0.000 0.850 152 K HN 0.209 nan 8.250 nan 0.000 0.503 153 V N -3.160 116.762 119.914 0.013 0.000 2.735 153 V HA 0.287 4.407 4.120 -0.000 0.000 0.310 153 V C 1.222 177.314 176.094 -0.003 0.000 1.061 153 V CA -0.859 61.443 62.300 0.003 0.000 0.913 153 V CB 1.640 33.464 31.823 0.001 0.000 1.005 153 V HN -0.029 nan 8.190 nan 0.000 0.428 154 T N 2.429 116.979 114.554 -0.006 0.000 2.592 154 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 154 T C -0.711 173.981 174.700 -0.013 0.000 1.060 154 T CA 2.505 64.600 62.100 -0.007 0.000 1.167 154 T CB -1.362 67.502 68.868 -0.006 0.000 0.863 154 T HN 0.883 nan 8.240 nan 0.000 0.431 155 P HA 0.222 nan 4.420 nan 0.000 0.274 155 P C -0.569 176.720 177.300 -0.018 0.000 1.246 155 P CA 0.062 63.148 63.100 -0.023 0.000 0.795 155 P CB 0.422 32.102 31.700 -0.033 0.000 1.006 156 T N 1.151 115.695 114.554 -0.017 0.000 2.910 156 T HA 0.482 4.832 4.350 -0.000 0.000 0.293 156 T C 0.458 175.148 174.700 -0.017 0.000 1.015 156 T CA -0.010 62.083 62.100 -0.013 0.000 1.094 156 T CB 0.087 68.949 68.868 -0.011 0.000 0.968 156 T HN 0.235 nan 8.240 nan 0.000 0.521 157 I N 2.192 122.753 120.570 -0.014 0.000 2.934 157 I HA 0.409 4.579 4.170 -0.000 0.000 0.306 157 I C -0.377 175.734 176.117 -0.010 0.000 1.110 157 I CA -1.132 60.156 61.300 -0.020 0.000 1.019 157 I CB 2.340 40.320 38.000 -0.033 0.000 1.227 157 I HN 0.427 nan 8.210 nan 0.000 0.434 158 N N 4.254 122.945 118.700 -0.015 0.000 2.417 158 N HA 0.455 5.195 4.740 -0.000 0.000 0.274 158 N C -1.233 174.278 175.510 0.001 0.000 0.987 158 N CA -0.370 52.680 53.050 -0.001 0.000 0.912 158 N CB 1.465 39.953 38.487 0.001 0.000 1.177 158 N HN 0.471 nan 8.380 nan 0.000 0.490 159 I N 2.519 123.112 120.570 0.040 0.000 2.291 159 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 159 I C 0.089 176.259 176.117 0.089 0.000 1.064 159 I CA -0.397 60.963 61.300 0.099 0.000 1.269 159 I CB 0.626 38.731 38.000 0.175 0.000 1.418 159 I HN 0.324 nan 8.210 nan 0.000 0.485 160 D N 5.154 125.597 120.400 0.072 0.000 2.217 160 D HA 0.232 4.872 4.640 -0.000 0.000 0.243 160 D C -0.794 175.546 176.300 0.066 0.000 1.054 160 D CA -0.082 53.948 54.000 0.050 0.000 0.838 160 D CB 2.083 42.889 40.800 0.009 0.000 1.162 160 D HN 0.321 nan 8.370 nan 0.000 0.472 161 S N 2.088 117.818 115.700 0.050 0.000 2.451 161 S HA 0.517 4.987 4.470 -0.000 0.000 0.301 161 S C 0.386 175.001 174.600 0.025 0.000 1.116 161 S CA -0.424 57.800 58.200 0.040 0.000 1.093 161 S CB 1.199 64.422 63.200 0.037 0.000 1.017 161 S HN 0.438 nan 8.310 nan 0.000 0.482 162 S N 4.343 120.055 115.700 0.019 0.000 2.910 162 S HA 0.353 4.823 4.470 -0.000 0.000 0.167 162 S C -2.364 172.270 174.600 0.057 0.000 0.681 162 S CA -0.252 57.967 58.200 0.032 0.000 0.828 162 S CB -1.193 62.020 63.200 0.022 0.000 0.739 162 S HN 0.581 nan 8.310 nan 0.000 0.611 163 P HA 0.525 nan 4.420 nan 0.000 0.273 163 P C -1.396 175.954 177.300 0.084 0.000 1.319 163 P CA 0.483 63.642 63.100 0.098 0.000 0.885 163 P CB 0.458 32.245 31.700 0.145 0.000 1.015 164 A N 3.205 126.063 122.820 0.063 0.000 1.922 164 A HA 0.444 4.764 4.320 -0.000 0.000 0.272 164 A C 0.655 178.263 177.584 0.040 0.000 1.356 164 A CA -0.308 51.760 52.037 0.053 0.000 1.041 164 A CB -0.392 18.637 19.000 0.047 0.000 1.197 164 A HN 0.426 nan 8.150 nan 0.000 0.533 165 G N 0.361 109.184 108.800 0.038 0.000 3.518 165 G HA2 0.257 4.217 3.960 -0.000 0.000 0.273 165 G HA3 0.257 4.217 3.960 -0.000 0.000 0.273 165 G C 0.090 175.006 174.900 0.027 0.000 1.199 165 G CA -0.117 45.002 45.100 0.031 0.000 0.899 165 G HN 0.682 nan 8.290 nan 0.000 0.533 166 N N 1.052 119.769 118.700 0.028 0.000 3.131 166 N HA 0.451 5.191 4.740 -0.000 0.000 0.312 166 N C 0.569 176.090 175.510 0.018 0.000 1.433 166 N CA -0.482 52.582 53.050 0.023 0.000 1.141 166 N CB 1.128 39.632 38.487 0.027 0.000 1.431 166 N HN 0.275 nan 8.380 nan 0.000 0.523 167 A N 0.000 122.830 122.820 0.016 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 0.012 0.000 0.836 167 A CB 0.000 19.008 19.000 0.013 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486