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 1k73_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 0.000 176.654 176.600 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 32.588 32.500 0.147 0.000 1.064 2 P HA 0.140 nan 4.420 nan 0.000 0.272 2 P C 0.898 178.256 177.300 0.096 0.000 1.223 2 P CA -0.320 62.816 63.100 0.059 0.000 0.784 2 P CB 0.557 32.272 31.700 0.024 0.000 0.923 3 G N 0.864 109.709 108.800 0.076 0.000 2.471 3 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.219 3 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.219 3 G C 1.403 176.343 174.900 0.067 0.000 1.125 3 G CA 0.598 45.758 45.100 0.100 0.000 0.775 3 G HN 0.603 nan 8.290 nan 0.000 0.548 4 A N 0.882 123.714 122.820 0.019 0.000 1.986 4 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 4 A C 2.368 179.905 177.584 -0.077 0.000 1.171 4 A CA 1.843 53.867 52.037 -0.022 0.000 0.640 4 A CB -0.348 18.635 19.000 -0.028 0.000 0.811 4 A HN 0.423 nan 8.150 nan 0.000 0.451 5 M N -2.808 116.712 119.600 -0.133 0.000 2.394 5 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 5 M C 0.810 176.735 176.300 -0.626 0.000 1.073 5 M CA 1.270 56.314 55.300 -0.427 0.000 1.111 5 M CB 0.030 32.257 32.600 -0.622 0.000 1.401 5 M HN 0.597 nan 8.290 nan 0.000 0.448 6 Y N -1.636 118.670 120.300 0.010 0.000 2.610 6 Y HA 0.205 4.755 4.550 -0.000 0.000 0.254 6 Y C 1.876 177.788 175.900 0.020 0.000 1.110 6 Y CA -0.555 57.560 58.100 0.024 0.000 1.238 6 Y CB 0.001 38.487 38.460 0.043 0.000 1.322 6 Y HN 0.110 nan 8.280 nan 0.000 0.547 7 R N 0.763 121.334 120.500 0.118 0.000 2.237 7 R HA -0.021 4.319 4.340 -0.000 0.000 0.219 7 R C -0.497 175.816 176.300 0.022 0.000 1.080 7 R CA 0.873 57.010 56.100 0.063 0.000 0.995 7 R CB -0.655 29.663 30.300 0.031 0.000 0.875 7 R HN 0.305 nan 8.270 nan 0.000 0.462 8 N N 0.598 119.306 118.700 0.013 0.000 2.524 8 N HA 0.085 4.824 4.740 -0.000 0.000 0.283 8 N C -0.764 174.738 175.510 -0.014 0.000 1.142 8 N CA -0.374 52.669 53.050 -0.013 0.000 0.984 8 N CB 1.573 40.048 38.487 -0.020 0.000 1.155 8 N HN -0.025 nan 8.380 nan 0.000 0.467 9 S N 0.196 115.868 115.700 -0.047 0.000 2.519 9 S HA 0.012 4.482 4.470 -0.000 0.000 0.245 9 S C 1.165 175.743 174.600 -0.037 0.000 1.152 9 S CA -0.540 57.620 58.200 -0.066 0.000 1.175 9 S CB -0.307 62.826 63.200 -0.111 0.000 0.829 9 S HN 0.667 nan 8.310 nan 0.000 0.472 10 S N 0.544 116.235 115.700 -0.014 0.000 2.496 10 S HA 0.191 4.661 4.470 -0.000 0.000 0.224 10 S C 0.625 175.235 174.600 0.016 0.000 0.996 10 S CA 0.009 58.208 58.200 -0.002 0.000 0.927 10 S CB 0.108 63.304 63.200 -0.007 0.000 0.774 10 S HN 0.341 nan 8.310 nan 0.000 0.524 11 K N 1.907 122.330 120.400 0.038 0.000 2.090 11 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 11 K C -2.685 173.978 176.600 0.104 0.000 0.995 11 K CA -2.195 54.138 56.287 0.076 0.000 0.914 11 K CB 0.120 32.693 32.500 0.121 0.000 1.057 11 K HN 0.082 nan 8.250 nan 0.000 0.462 12 P HA -0.013 nan 4.420 nan 0.000 0.271 12 P C -1.201 176.275 177.300 0.293 0.000 1.233 12 P CA -0.208 62.984 63.100 0.154 0.000 0.789 12 P CB 0.453 32.235 31.700 0.137 0.000 0.951 13 A N 1.577 124.560 122.820 0.272 0.000 2.450 13 A HA 0.242 4.562 4.320 -0.000 0.000 0.255 13 A C -1.009 176.876 177.584 0.503 0.000 1.096 13 A CA 0.234 52.518 52.037 0.413 0.000 0.778 13 A CB -0.643 18.489 19.000 0.220 0.000 1.031 13 A HN 0.544 nan 8.150 nan 0.000 0.494 14 Y N 2.939 123.447 120.300 0.346 0.000 2.681 14 Y HA 0.392 4.942 4.550 -0.000 0.000 0.347 14 Y C 0.935 176.828 175.900 -0.012 0.000 1.029 14 Y CA -0.256 57.868 58.100 0.040 0.000 1.279 14 Y CB 1.198 39.577 38.460 -0.136 0.000 1.096 14 Y HN 0.720 nan 8.280 nan 0.000 0.580 15 T N -0.632 113.903 114.554 -0.031 0.000 3.087 15 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 15 T C 0.226 174.872 174.700 -0.090 0.000 0.956 15 T CA -0.379 61.688 62.100 -0.056 0.000 0.894 15 T CB 0.041 68.953 68.868 0.073 0.000 1.160 15 T HN 0.223 nan 8.240 nan 0.000 0.532 16 R N 2.775 123.228 120.500 -0.079 0.000 2.441 16 R HA 0.310 4.650 4.340 -0.000 0.000 0.300 16 R C 1.054 177.289 176.300 -0.107 0.000 1.284 16 R CA -0.242 55.839 56.100 -0.031 0.000 1.069 16 R CB -0.164 30.246 30.300 0.183 0.000 1.087 16 R HN 0.450 nan 8.270 nan 0.000 0.519 17 R N 1.664 122.085 120.500 -0.132 0.000 2.293 17 R HA -0.128 4.212 4.340 -0.000 0.000 0.219 17 R C 1.172 177.365 176.300 -0.178 0.000 1.091 17 R CA 0.936 56.955 56.100 -0.134 0.000 1.004 17 R CB 0.238 30.479 30.300 -0.098 0.000 0.865 17 R HN 0.582 nan 8.270 nan 0.000 0.469 18 E N -0.077 119.932 120.200 -0.318 0.000 2.427 18 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 18 E C 0.509 176.768 176.600 -0.569 0.000 1.028 18 E CA 1.014 57.111 56.400 -0.504 0.000 0.864 18 E CB -0.056 29.201 29.700 -0.738 0.000 0.813 18 E HN 0.543 nan 8.360 nan 0.000 0.514 19 Y N 0.302 120.577 120.300 -0.041 0.000 2.527 19 Y HA 0.424 4.974 4.550 -0.000 0.000 0.247 19 Y C 0.663 176.554 175.900 -0.015 0.000 1.138 19 Y CA -0.517 57.571 58.100 -0.019 0.000 1.228 19 Y CB 0.935 39.394 38.460 -0.002 0.000 1.252 19 Y HN -0.150 nan 8.280 nan 0.000 0.531 20 I N 1.025 121.618 120.570 0.040 0.000 2.466 20 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 20 I C -0.398 175.713 176.117 -0.010 0.000 1.026 20 I CA -0.790 60.512 61.300 0.004 0.000 1.078 20 I CB 1.939 39.835 38.000 -0.172 0.000 1.249 20 I HN -0.046 nan 8.210 nan 0.000 0.429 21 S N 2.878 118.595 115.700 0.028 0.000 2.677 21 S HA 0.827 5.297 4.470 -0.000 0.000 0.304 21 S C 0.532 175.145 174.600 0.021 0.000 1.108 21 S CA -0.171 58.037 58.200 0.013 0.000 0.944 21 S CB 1.840 65.052 63.200 0.020 0.000 1.127 21 S HN 1.263 nan 8.310 nan 0.000 0.511 22 G N 0.407 109.213 108.800 0.010 0.000 2.198 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 22 G C -0.221 174.681 174.900 0.002 0.000 1.042 22 G CA 0.105 45.213 45.100 0.013 0.000 0.791 22 G HN 0.845 nan 8.290 nan 0.000 0.502 23 I N 1.156 121.716 120.570 -0.017 0.000 2.352 23 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 23 I C -1.324 174.766 176.117 -0.045 0.000 1.036 23 I CA -1.992 59.285 61.300 -0.039 0.000 1.336 23 I CB 0.812 38.776 38.000 -0.059 0.000 1.407 23 I HN -0.059 nan 8.210 nan 0.000 0.497 24 P HA 0.085 nan 4.420 nan 0.000 0.267 24 P C 0.255 177.508 177.300 -0.078 0.000 1.200 24 P CA -0.203 62.869 63.100 -0.047 0.000 0.772 24 P CB 0.485 32.165 31.700 -0.034 0.000 0.855 25 G N 1.454 110.239 108.800 -0.026 0.000 2.569 25 G HA2 0.204 4.164 3.960 -0.000 0.000 0.249 25 G HA3 0.204 4.164 3.960 -0.000 0.000 0.249 25 G C -0.446 174.440 174.900 -0.024 0.000 1.216 25 G CA -0.521 44.568 45.100 -0.018 0.000 0.845 25 G HN 0.542 nan 8.290 nan 0.000 0.568 26 K N 0.070 120.468 120.400 -0.003 0.000 2.237 26 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 26 K C 0.803 177.558 176.600 0.258 0.000 1.015 26 K CA -0.321 56.025 56.287 0.099 0.000 0.949 26 K CB 0.591 33.139 32.500 0.081 0.000 0.976 26 K HN 0.397 nan 8.250 nan 0.000 0.472 27 K N 2.878 123.542 120.400 0.439 0.000 2.393 27 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 27 K C -0.022 176.615 176.600 0.062 0.000 1.026 27 K CA 0.035 56.405 56.287 0.138 0.000 1.064 27 K CB 0.066 32.540 32.500 -0.044 0.000 0.833 27 K HN 0.534 nan 8.250 nan 0.000 0.521 28 I N 1.614 122.229 120.570 0.075 0.000 2.581 28 I HA -0.068 4.102 4.170 -0.000 0.000 0.285 28 I C 1.376 177.502 176.117 0.015 0.000 1.129 28 I CA -0.312 60.967 61.300 -0.035 0.000 1.397 28 I CB 1.187 39.095 38.000 -0.153 0.000 1.399 28 I HN 0.134 nan 8.210 nan 0.000 0.537 29 A N 6.225 129.037 122.820 -0.013 0.000 1.872 29 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 29 A C 0.794 178.420 177.584 0.071 0.000 1.187 29 A CA 1.164 53.224 52.037 0.038 0.000 0.614 29 A CB 0.024 19.043 19.000 0.032 0.000 0.826 29 A HN 0.811 nan 8.150 nan 0.000 0.442 30 Q N -4.114 115.692 119.800 0.010 0.000 2.511 30 Q HA 0.631 4.971 4.340 -0.000 0.000 0.289 30 Q C -0.867 175.100 176.000 -0.054 0.000 1.021 30 Q CA -0.639 55.227 55.803 0.106 0.000 0.785 30 Q CB 1.266 30.074 28.738 0.117 0.000 1.472 30 Q HN 0.172 nan 8.270 nan 0.000 0.411 31 F N -0.743 119.233 119.950 0.044 0.000 2.740 31 F HA 0.253 4.780 4.527 -0.000 0.000 0.304 31 F C -0.174 175.684 175.800 0.097 0.000 1.098 31 F CA 0.047 58.050 58.000 0.006 0.000 1.258 31 F CB 1.133 40.107 39.000 -0.044 0.000 1.061 31 F HN 0.367 nan 8.300 nan 0.000 0.598 32 D N 1.310 121.880 120.400 0.283 0.000 2.408 32 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 32 D C -0.299 176.131 176.300 0.216 0.000 1.075 32 D CA 0.153 54.300 54.000 0.246 0.000 0.832 32 D CB 2.014 42.941 40.800 0.212 0.000 1.162 32 D HN 0.035 nan 8.370 nan 0.000 0.515 33 M N 0.279 120.038 119.600 0.265 0.000 2.761 33 M HA 0.578 5.058 4.480 -0.000 0.000 0.305 33 M C 0.849 177.237 176.300 0.147 0.000 1.235 33 M CA -0.395 55.059 55.300 0.257 0.000 0.850 33 M CB 2.413 35.266 32.600 0.421 0.000 1.744 33 M HN 0.565 nan 8.290 nan 0.000 0.480 34 G N 0.984 109.764 108.800 -0.034 0.000 2.512 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 34 G C -0.516 174.223 174.900 -0.268 0.000 1.199 34 G CA -0.538 44.252 45.100 -0.518 0.000 0.941 34 G HN 0.731 nan 8.290 nan 0.000 0.569 35 N N 2.832 121.369 118.700 -0.272 0.000 2.807 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 35 N C 1.264 176.769 175.510 -0.007 0.000 1.149 35 N CA 0.602 53.601 53.050 -0.085 0.000 1.042 35 N CB 0.134 38.611 38.487 -0.016 0.000 1.367 35 N HN 0.634 nan 8.380 nan 0.000 0.516 36 N N -0.250 118.455 118.700 0.007 0.000 2.515 36 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 36 N C 1.614 177.141 175.510 0.028 0.000 1.109 36 N CA 0.318 53.391 53.050 0.038 0.000 0.903 36 N CB 0.004 38.528 38.487 0.061 0.000 0.969 36 N HN 0.289 nan 8.380 nan 0.000 0.450 37 G N -0.578 108.233 108.800 0.017 0.000 2.421 37 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 37 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 37 G C 0.516 175.422 174.900 0.010 0.000 1.143 37 G CA 0.438 45.545 45.100 0.012 0.000 0.784 37 G HN 0.596 nan 8.290 nan 0.000 0.541 38 A N -0.334 122.499 122.820 0.021 0.000 2.279 38 A HA 0.724 5.044 4.320 -0.000 0.000 0.303 38 A C 0.566 178.163 177.584 0.021 0.000 1.108 38 A CA 0.185 52.236 52.037 0.023 0.000 0.830 38 A CB 0.859 19.887 19.000 0.047 0.000 1.106 38 A HN 0.577 nan 8.150 nan 0.000 0.493 39 G N -0.605 108.191 108.800 -0.007 0.000 2.434 39 G HA2 0.555 4.515 3.960 -0.000 0.000 0.330 39 G HA3 0.555 4.515 3.960 -0.000 0.000 0.330 39 G C -2.822 172.037 174.900 -0.069 0.000 1.155 39 G CA -1.702 43.362 45.100 -0.061 0.000 0.917 39 G HN 0.427 nan 8.290 nan 0.000 0.493 40 P HA 0.070 nan 4.420 nan 0.000 0.238 40 P C 0.476 177.731 177.300 -0.076 0.000 1.434 40 P CA 0.577 63.432 63.100 -0.407 0.000 1.292 40 P CB -0.253 30.881 31.700 -0.943 0.000 1.804 41 T N -1.404 113.200 114.554 0.084 0.000 3.313 41 T HA 0.289 4.639 4.350 -0.000 0.000 0.263 41 T C -0.130 174.531 174.700 -0.065 0.000 0.983 41 T CA -0.534 61.555 62.100 -0.018 0.000 0.963 41 T CB -0.656 68.149 68.868 -0.105 0.000 1.141 41 T HN -0.028 nan 8.240 nan 0.000 0.526 42 Y N 0.810 121.147 120.300 0.061 0.000 2.487 42 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 42 Y C -1.473 174.517 175.900 0.149 0.000 1.076 42 Y CA -2.424 55.758 58.100 0.136 0.000 1.115 42 Y CB 1.202 39.811 38.460 0.248 0.000 1.235 42 Y HN 0.008 nan 8.280 nan 0.000 0.468 43 P HA -0.001 nan 4.420 nan 0.000 0.214 43 P C -0.538 176.881 177.300 0.197 0.000 1.162 43 P CA 1.128 64.334 63.100 0.177 0.000 0.874 43 P CB 0.273 32.047 31.700 0.123 0.000 0.784 44 A N -0.170 122.780 122.820 0.216 0.000 2.312 44 A HA 0.513 4.833 4.320 -0.000 0.000 0.326 44 A C -0.522 177.156 177.584 0.156 0.000 1.172 44 A CA -0.307 51.821 52.037 0.152 0.000 0.821 44 A CB 0.618 19.669 19.000 0.084 0.000 1.166 44 A HN 0.065 nan 8.150 nan 0.000 0.493 45 Q N 2.373 122.212 119.800 0.064 0.000 2.337 45 Q HA 0.535 4.874 4.340 -0.000 0.000 0.260 45 Q C -1.894 174.036 176.000 -0.116 0.000 0.982 45 Q CA -0.338 55.393 55.803 -0.120 0.000 0.734 45 Q CB 1.555 30.283 28.738 -0.017 0.000 1.272 45 Q HN 0.565 nan 8.270 nan 0.000 0.461 46 V N 2.926 122.776 119.914 -0.107 0.000 2.713 46 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 46 V C -0.350 175.972 176.094 0.381 0.000 1.052 46 V CA -0.538 61.838 62.300 0.126 0.000 0.967 46 V CB 1.827 33.707 31.823 0.095 0.000 1.019 46 V HN 0.769 nan 8.190 nan 0.000 0.459 47 E N 2.402 122.763 120.200 0.268 0.000 2.317 47 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 47 E C -1.553 174.767 176.600 -0.466 0.000 0.885 47 E CA -1.002 55.286 56.400 -0.187 0.000 0.760 47 E CB 2.851 32.377 29.700 -0.290 0.000 1.227 47 E HN 0.419 nan 8.360 nan 0.000 0.434 48 L N 2.448 123.153 121.223 -0.863 0.000 2.262 48 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 48 L C -1.335 175.373 176.870 -0.271 0.000 1.035 48 L CA -0.605 53.843 54.840 -0.653 0.000 0.820 48 L CB 1.298 42.808 42.059 -0.915 0.000 1.204 48 L HN 0.375 nan 8.230 nan 0.000 0.424 49 V N 6.136 125.969 119.914 -0.134 0.000 2.370 49 V HA 0.344 4.463 4.120 -0.000 0.000 0.279 49 V C 0.191 176.255 176.094 -0.050 0.000 1.029 49 V CA -0.793 61.477 62.300 -0.050 0.000 0.870 49 V CB 1.603 33.428 31.823 0.002 0.000 0.984 49 V HN 0.480 nan 8.190 nan 0.000 0.451 50 V N 5.004 124.886 119.914 -0.053 0.000 2.637 50 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 50 V C 1.164 177.242 176.094 -0.027 0.000 1.046 50 V CA 0.216 62.487 62.300 -0.048 0.000 1.066 50 V CB 1.140 32.926 31.823 -0.061 0.000 0.968 50 V HN 0.984 nan 8.190 nan 0.000 0.483 51 E N 3.713 123.899 120.200 -0.023 0.000 2.476 51 E HA 0.211 4.561 4.350 -0.000 0.000 0.196 51 E C -0.340 176.250 176.600 -0.017 0.000 1.029 51 E CA 0.078 56.470 56.400 -0.013 0.000 0.896 51 E CB 0.432 30.126 29.700 -0.009 0.000 1.012 51 E HN 0.570 nan 8.360 nan 0.000 0.475 52 K N 0.969 121.351 120.400 -0.031 0.000 2.557 52 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 52 K C -3.011 173.541 176.600 -0.080 0.000 0.933 52 K CA -2.078 54.183 56.287 -0.043 0.000 0.820 52 K CB 2.339 34.816 32.500 -0.038 0.000 1.330 52 K HN -0.226 nan 8.250 nan 0.000 0.432 53 P HA 0.047 nan 4.420 nan 0.000 0.267 53 P C -0.876 176.315 177.300 -0.181 0.000 1.205 53 P CA -0.356 62.591 63.100 -0.254 0.000 0.765 53 P CB 0.702 32.139 31.700 -0.437 0.000 0.828 54 V N 0.643 120.462 119.914 -0.159 0.000 3.203 54 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 54 V C -1.357 174.692 176.094 -0.075 0.000 1.361 54 V CA -1.003 61.239 62.300 -0.095 0.000 1.066 54 V CB 1.943 33.731 31.823 -0.059 0.000 1.085 54 V HN 0.262 nan 8.190 nan 0.000 0.456 55 Q N 0.822 120.605 119.800 -0.028 0.000 2.316 55 Q HA 0.706 5.046 4.340 -0.000 0.000 0.264 55 Q C -1.365 174.648 176.000 0.021 0.000 0.987 55 Q CA -0.517 55.291 55.803 0.008 0.000 0.852 55 Q CB 2.772 31.546 28.738 0.059 0.000 1.287 55 Q HN 0.710 nan 8.270 nan 0.000 0.448 56 I N 3.105 123.684 120.570 0.014 0.000 2.382 56 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 56 I C 0.066 176.197 176.117 0.023 0.000 1.007 56 I CA -0.668 60.634 61.300 0.004 0.000 1.142 56 I CB 1.153 39.131 38.000 -0.037 0.000 1.289 56 I HN 0.353 nan 8.210 nan 0.000 0.453 57 R N 4.560 125.081 120.500 0.035 0.000 2.643 57 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 57 R C 1.405 177.748 176.300 0.071 0.000 1.061 57 R CA -0.386 55.752 56.100 0.064 0.000 1.107 57 R CB 0.453 30.769 30.300 0.027 0.000 0.999 57 R HN 0.661 nan 8.270 nan 0.000 0.460 58 H N 2.690 121.725 119.070 -0.057 0.000 2.518 58 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 58 H C 0.471 175.767 175.328 -0.053 0.000 1.083 58 H CA 1.618 57.630 56.048 -0.059 0.000 1.264 58 H CB -0.302 29.432 29.762 -0.046 0.000 1.370 58 H HN 0.590 nan 8.280 nan 0.000 0.560 59 N N 1.097 119.573 118.700 -0.372 0.000 2.062 59 N HA -0.073 4.667 4.740 -0.000 0.000 0.191 59 N C 2.242 177.662 175.510 -0.150 0.000 1.042 59 N CA 1.147 53.991 53.050 -0.343 0.000 0.845 59 N CB -0.147 38.194 38.487 -0.244 0.000 1.024 59 N HN 0.432 nan 8.380 nan 0.000 0.424 60 A N 1.773 124.542 122.820 -0.085 0.000 1.930 60 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 60 A C 2.148 179.714 177.584 -0.030 0.000 1.175 60 A CA 0.942 52.955 52.037 -0.041 0.000 0.627 60 A CB -0.442 18.545 19.000 -0.022 0.000 0.815 60 A HN 0.093 nan 8.150 nan 0.000 0.443 61 L N -0.120 121.071 121.223 -0.053 0.000 1.989 61 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 61 L C 2.520 179.369 176.870 -0.035 0.000 1.071 61 L CA 2.415 57.212 54.840 -0.071 0.000 0.749 61 L CB -1.612 40.364 42.059 -0.139 0.000 0.890 61 L HN 0.548 nan 8.230 nan 0.000 0.431 62 E N 0.106 120.267 120.200 -0.065 0.000 2.058 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 62 E C 2.164 178.758 176.600 -0.010 0.000 0.997 62 E CA 1.700 58.070 56.400 -0.051 0.000 0.801 62 E CB -0.170 29.488 29.700 -0.071 0.000 0.746 62 E HN 0.351 nan 8.360 nan 0.000 0.450 63 A N 0.577 123.387 122.820 -0.016 0.000 1.930 63 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 63 A C 2.413 180.018 177.584 0.035 0.000 1.175 63 A CA 2.010 54.048 52.037 0.002 0.000 0.627 63 A CB -0.919 18.073 19.000 -0.012 0.000 0.815 63 A HN 0.384 nan 8.150 nan 0.000 0.443 64 A N -0.470 122.390 122.820 0.067 0.000 1.873 64 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 64 A C 2.298 179.964 177.584 0.136 0.000 1.186 64 A CA 1.549 53.661 52.037 0.126 0.000 0.616 64 A CB -0.518 18.610 19.000 0.213 0.000 0.823 64 A HN 0.473 nan 8.150 nan 0.000 0.442 65 R N -0.234 120.391 120.500 0.209 0.000 2.070 65 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 65 R C 2.097 178.463 176.300 0.109 0.000 1.137 65 R CA 1.912 58.117 56.100 0.175 0.000 0.945 65 R CB -0.609 29.804 30.300 0.189 0.000 0.845 65 R HN 0.333 nan 8.270 nan 0.000 0.430 66 V N 1.252 121.210 119.914 0.073 0.000 2.252 66 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 66 V C 2.527 178.648 176.094 0.045 0.000 1.056 66 V CA 2.108 64.440 62.300 0.054 0.000 1.022 66 V CB -0.950 30.891 31.823 0.030 0.000 0.641 66 V HN 0.535 nan 8.190 nan 0.000 0.445 67 A N -0.596 122.245 122.820 0.035 0.000 2.076 67 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 67 A C 2.277 179.872 177.584 0.018 0.000 1.160 67 A CA 2.237 54.286 52.037 0.021 0.000 0.653 67 A CB -0.523 18.482 19.000 0.008 0.000 0.801 67 A HN 0.620 nan 8.150 nan 0.000 0.455 68 A N -0.467 122.368 122.820 0.025 0.000 1.871 68 A HA -0.036 4.284 4.320 -0.000 0.000 0.211 68 A C 2.036 179.534 177.584 -0.142 0.000 1.207 68 A CA 1.146 53.173 52.037 -0.016 0.000 0.620 68 A CB -0.534 18.526 19.000 0.099 0.000 0.860 68 A HN 0.587 nan 8.150 nan 0.000 0.450 69 N N -0.408 118.251 118.700 -0.070 0.000 2.188 69 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 69 N C 2.017 177.480 175.510 -0.080 0.000 1.018 69 N CA 0.909 53.880 53.050 -0.132 0.000 0.858 69 N CB -0.165 38.398 38.487 0.126 0.000 0.989 69 N HN 0.439 nan 8.380 nan 0.000 0.426 70 R N -0.306 120.189 120.500 -0.008 0.000 2.152 70 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 70 R C 1.805 178.093 176.300 -0.020 0.000 1.117 70 R CA 1.124 57.223 56.100 -0.001 0.000 0.981 70 R CB -0.265 30.050 30.300 0.024 0.000 0.870 70 R HN 0.382 nan 8.270 nan 0.000 0.451 71 Y N -0.219 119.989 120.300 -0.153 0.000 2.397 71 Y HA 0.004 4.554 4.550 -0.000 0.000 0.292 71 Y C 1.662 177.410 175.900 -0.254 0.000 1.115 71 Y CA 0.512 58.505 58.100 -0.179 0.000 1.208 71 Y CB -0.005 38.344 38.460 -0.185 0.000 1.046 71 Y HN -0.173 nan 8.280 nan 0.000 0.552 72 V N 1.454 121.120 119.914 -0.414 0.000 3.398 72 V HA -0.176 3.944 4.120 -0.000 0.000 0.275 72 V C 0.281 176.059 176.094 -0.527 0.000 1.207 72 V CA 1.154 63.062 62.300 -0.654 0.000 1.189 72 V CB -0.836 30.427 31.823 -0.933 0.000 0.838 72 V HN 0.373 nan 8.190 nan 0.000 0.546 73 Q N 0.207 119.762 119.800 -0.407 0.000 3.041 73 Q HA 0.244 4.584 4.340 -0.000 0.000 0.372 73 Q C 0.668 176.468 176.000 -0.333 0.000 1.241 73 Q CA 0.178 55.828 55.803 -0.255 0.000 1.010 73 Q CB 0.007 28.657 28.738 -0.147 0.000 1.467 73 Q HN 0.556 nan 8.270 nan 0.000 0.462 74 N N -2.059 116.387 118.700 -0.424 0.000 2.145 74 N HA 0.153 4.893 4.740 -0.000 0.000 0.219 74 N C 0.377 175.734 175.510 -0.255 0.000 1.266 74 N CA 0.192 53.002 53.050 -0.400 0.000 0.902 74 N CB 0.823 38.932 38.487 -0.630 0.000 1.078 74 N HN 0.020 nan 8.380 nan 0.000 0.513 75 S N -1.143 114.420 115.700 -0.227 0.000 2.520 75 S HA 0.518 4.988 4.470 -0.000 0.000 0.219 75 S C 0.269 174.851 174.600 -0.030 0.000 1.028 75 S CA 0.202 58.337 58.200 -0.109 0.000 0.921 75 S CB 1.169 64.312 63.200 -0.096 0.000 0.844 75 S HN 0.526 nan 8.310 nan 0.000 0.495 76 G N 0.840 109.613 108.800 -0.043 0.000 2.674 76 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 76 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 76 G C 0.481 175.403 174.900 0.037 0.000 1.195 76 G CA -0.411 44.685 45.100 -0.007 0.000 0.776 76 G HN 0.398 nan 8.290 nan 0.000 0.654 77 A N 0.427 123.258 122.820 0.019 0.000 1.997 77 A HA 0.295 4.615 4.320 -0.000 0.000 0.221 77 A C 2.283 179.889 177.584 0.036 0.000 1.172 77 A CA 2.991 55.047 52.037 0.031 0.000 0.645 77 A CB -0.245 18.764 19.000 0.014 0.000 0.813 77 A HN 2.534 nan 8.150 nan 0.000 0.454 78 A N -1.447 121.388 122.820 0.025 0.000 2.701 78 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 78 A C 0.798 178.388 177.584 0.010 0.000 1.197 78 A CA 0.450 52.489 52.037 0.003 0.000 0.963 78 A CB -0.838 18.162 19.000 -0.000 0.000 1.175 78 A HN 1.021 nan 8.150 nan 0.000 0.531 79 A N 0.433 123.292 122.820 0.065 0.000 2.455 79 A HA 0.212 4.532 4.320 -0.000 0.000 0.244 79 A C 0.555 178.187 177.584 0.081 0.000 1.099 79 A CA -0.022 52.090 52.037 0.125 0.000 0.786 79 A CB -0.050 19.113 19.000 0.271 0.000 1.051 79 A HN 0.602 nan 8.150 nan 0.000 0.508 80 N N 0.474 119.271 118.700 0.163 0.000 2.719 80 N HA 0.446 5.186 4.740 -0.000 0.000 0.243 80 N C -1.475 174.265 175.510 0.383 0.000 1.104 80 N CA -0.111 53.055 53.050 0.194 0.000 0.981 80 N CB 0.023 38.611 38.487 0.167 0.000 1.290 80 N HN 0.599 nan 8.380 nan 0.000 0.513 81 Y N 0.209 120.624 120.300 0.191 0.000 2.702 81 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 81 Y C -2.162 173.729 175.900 -0.015 0.000 1.203 81 Y CA -1.361 56.730 58.100 -0.015 0.000 1.072 81 Y CB 0.647 39.059 38.460 -0.081 0.000 1.327 81 Y HN 0.115 nan 8.280 nan 0.000 0.456 82 K N 2.009 122.419 120.400 0.016 0.000 2.443 82 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 82 K C -2.316 174.638 176.600 0.590 0.000 0.933 82 K CA -0.610 55.785 56.287 0.179 0.000 0.792 82 K CB 2.883 35.465 32.500 0.136 0.000 1.185 82 K HN 0.553 nan 8.250 nan 0.000 0.425 83 F N 2.452 122.630 119.950 0.380 0.000 2.458 83 F HA 0.494 5.021 4.527 -0.000 0.000 0.336 83 F C -0.678 175.351 175.800 0.381 0.000 1.114 83 F CA -1.033 57.191 58.000 0.373 0.000 0.987 83 F CB 1.664 40.866 39.000 0.338 0.000 1.130 83 F HN 0.505 nan 8.300 nan 0.000 0.458 84 R N 6.434 127.054 120.500 0.200 0.000 2.538 84 R HA 0.477 4.817 4.340 -0.000 0.000 0.292 84 R C -1.224 175.112 176.300 0.060 0.000 1.008 84 R CA -0.882 55.336 56.100 0.197 0.000 0.896 84 R CB 2.662 33.211 30.300 0.415 0.000 1.187 84 R HN 0.733 nan 8.270 nan 0.000 0.440 85 I N 4.692 125.271 120.570 0.015 0.000 2.306 85 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 85 I C 1.119 177.222 176.117 -0.023 0.000 1.036 85 I CA -0.576 60.581 61.300 -0.239 0.000 1.221 85 I CB 0.481 38.189 38.000 -0.488 0.000 1.385 85 I HN 0.690 nan 8.210 nan 0.000 0.472 86 R N 5.245 125.737 120.500 -0.013 0.000 2.276 86 R HA 0.151 4.491 4.340 -0.000 0.000 0.203 86 R C -0.134 176.278 176.300 0.186 0.000 1.017 86 R CA 0.003 56.191 56.100 0.148 0.000 1.010 86 R CB -0.293 30.089 30.300 0.137 0.000 0.900 86 R HN 0.409 nan 8.270 nan 0.000 0.469 87 K N 1.268 121.685 120.400 0.029 0.000 2.098 87 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 87 K C -0.809 175.821 176.600 0.050 0.000 0.973 87 K CA -0.623 55.723 56.287 0.098 0.000 0.898 87 K CB 0.913 33.392 32.500 -0.035 0.000 1.057 87 K HN -0.136 nan 8.250 nan 0.000 0.447 88 F N 1.905 121.802 119.950 -0.089 0.000 2.540 88 F HA 0.286 4.813 4.527 -0.000 0.000 0.317 88 F C -1.837 173.617 175.800 -0.576 0.000 1.104 88 F CA -2.369 55.410 58.000 -0.368 0.000 0.913 88 F CB 1.927 40.431 39.000 -0.826 0.000 1.170 88 F HN 0.282 nan 8.300 nan 0.000 0.450 89 P HA 0.103 nan 4.420 nan 0.000 0.263 89 P C 0.194 177.359 177.300 -0.225 0.000 1.601 89 P CA 0.406 63.411 63.100 -0.158 0.000 1.161 89 P CB -0.302 31.359 31.700 -0.065 0.000 1.730 90 F N 0.120 120.145 119.950 0.125 0.000 2.270 90 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 90 F C 1.675 177.534 175.800 0.098 0.000 1.087 90 F CA 0.165 58.218 58.000 0.088 0.000 1.365 90 F CB -0.517 38.534 39.000 0.084 0.000 1.056 90 F HN 0.282 nan 8.300 nan 0.000 0.506 91 H N 1.122 120.317 119.070 0.207 0.000 3.026 91 H HA 0.208 4.764 4.556 -0.000 0.000 0.289 91 H C -0.446 174.945 175.328 0.106 0.000 1.022 91 H CA -0.451 55.691 56.048 0.157 0.000 1.477 91 H CB 0.328 30.181 29.762 0.151 0.000 1.510 91 H HN -0.245 nan 8.280 nan 0.000 0.535 92 V N 7.652 127.434 119.914 -0.221 0.000 2.555 92 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 92 V C 0.595 176.660 176.094 -0.049 0.000 1.044 92 V CA -0.235 61.993 62.300 -0.119 0.000 1.026 92 V CB 0.342 32.066 31.823 -0.167 0.000 0.981 92 V HN 0.658 nan 8.190 nan 0.000 0.480 93 I N 3.322 123.876 120.570 -0.027 0.000 2.474 93 I HA 0.742 4.912 4.170 -0.000 0.000 0.294 93 I C -0.175 175.951 176.117 0.014 0.000 1.005 93 I CA -0.976 60.326 61.300 0.002 0.000 1.113 93 I CB 1.827 39.747 38.000 -0.134 0.000 1.289 93 I HN 0.512 nan 8.210 nan 0.000 0.436 94 R N 3.123 123.665 120.500 0.070 0.000 2.875 94 R HA 0.743 5.082 4.340 -0.000 0.000 0.251 94 R C -0.944 175.434 176.300 0.131 0.000 1.123 94 R CA -0.940 55.170 56.100 0.017 0.000 1.064 94 R CB 1.641 31.817 30.300 -0.207 0.000 1.205 94 R HN 0.753 nan 8.270 nan 0.000 0.503 95 E N 0.667 120.893 120.200 0.044 0.000 2.321 95 E HA 0.097 4.447 4.350 -0.000 0.000 0.281 95 E C -1.577 175.020 176.600 -0.004 0.000 0.910 95 E CA -0.662 55.773 56.400 0.060 0.000 0.770 95 E CB 1.545 31.323 29.700 0.130 0.000 1.225 95 E HN 0.485 nan 8.360 nan 0.000 0.417 96 N N 4.213 122.899 118.700 -0.023 0.000 2.807 96 N HA 0.097 4.837 4.740 -0.000 0.000 0.259 96 N C -0.871 174.640 175.510 0.002 0.000 1.149 96 N CA -0.176 52.864 53.050 -0.018 0.000 1.042 96 N CB 0.206 38.676 38.487 -0.028 0.000 1.367 96 N HN 0.417 nan 8.380 nan 0.000 0.516 110 G N 1.320 110.126 108.800 0.011 0.000 3.504 110 G HA2 0.128 4.088 3.960 -0.000 0.000 0.162 110 G HA3 0.128 4.088 3.960 -0.000 0.000 0.162 110 G C 0.126 175.031 174.900 0.007 0.000 1.311 110 G CA -0.193 44.911 45.100 0.007 0.000 1.322 110 G HN 0.388 nan 8.290 nan 0.000 0.738 111 M N 1.465 121.069 119.600 0.007 0.000 2.428 111 M HA 0.358 4.838 4.480 -0.000 0.000 0.239 111 M C 1.019 177.328 176.300 0.015 0.000 1.121 111 M CA -0.202 55.102 55.300 0.008 0.000 1.019 111 M CB -0.303 32.299 32.600 0.004 0.000 1.485 111 M HN 0.339 nan 8.290 nan 0.000 0.484 112 R N 0.920 121.429 120.500 0.016 0.000 2.438 112 R HA 0.379 4.719 4.340 -0.000 0.000 0.287 112 R C 0.430 176.747 176.300 0.029 0.000 1.077 112 R CA 0.690 56.802 56.100 0.020 0.000 1.034 112 R CB 0.490 30.799 30.300 0.016 0.000 0.993 112 R HN 0.265 nan 8.270 nan 0.000 0.459 113 A N 4.669 127.510 122.820 0.036 0.000 2.364 113 A HA -0.113 4.207 4.320 -0.000 0.000 0.288 113 A C -1.414 176.214 177.584 0.074 0.000 1.433 113 A CA 0.558 52.627 52.037 0.054 0.000 0.757 113 A CB -1.106 17.921 19.000 0.044 0.000 1.098 113 A HN 0.878 nan 8.150 nan 0.000 0.380 114 P HA 0.050 nan 4.420 nan 0.000 0.245 114 P C 0.374 177.722 177.300 0.080 0.000 1.212 114 P CA -0.000 63.136 63.100 0.060 0.000 0.774 114 P CB -0.077 31.642 31.700 0.031 0.000 0.999 115 F N 2.546 122.488 119.950 -0.014 0.000 2.539 115 F HA 0.245 4.772 4.527 -0.000 0.000 0.393 115 F C 1.312 177.108 175.800 -0.006 0.000 1.032 115 F CA 0.105 58.092 58.000 -0.023 0.000 1.120 115 F CB -0.045 38.941 39.000 -0.023 0.000 1.014 115 F HN -0.072 nan 8.300 nan 0.000 0.546 116 G N 5.973 114.551 108.800 -0.369 0.000 2.716 116 G HA2 0.188 4.148 3.960 -0.000 0.000 0.251 116 G HA3 0.188 4.148 3.960 -0.000 0.000 0.251 116 G C -0.841 173.991 174.900 -0.113 0.000 1.224 116 G CA -0.769 44.211 45.100 -0.201 0.000 0.891 116 G HN 0.820 nan 8.290 nan 0.000 0.561 117 K N 0.178 120.569 120.400 -0.015 0.000 2.156 117 K HA 0.477 4.797 4.320 -0.000 0.000 0.254 117 K C -2.962 173.660 176.600 0.037 0.000 0.950 117 K CA -1.854 54.461 56.287 0.046 0.000 0.849 117 K CB 2.104 34.638 32.500 0.056 0.000 1.100 117 K HN 0.059 nan 8.250 nan 0.000 0.434 118 P HA -0.118 nan 4.420 nan 0.000 0.263 118 P C 0.258 177.570 177.300 0.020 0.000 1.195 118 P CA -0.176 62.956 63.100 0.052 0.000 0.762 118 P CB 0.646 32.384 31.700 0.063 0.000 0.799 119 V N 1.194 121.105 119.914 -0.006 0.000 3.548 119 V HA 0.646 4.766 4.120 -0.000 0.000 0.279 119 V C 0.595 176.656 176.094 -0.056 0.000 1.446 119 V CA 0.725 63.014 62.300 -0.019 0.000 1.023 119 V CB 0.119 31.940 31.823 -0.004 0.000 0.820 119 V HN 0.644 nan 8.190 nan 0.000 0.438 120 G N 0.426 109.168 108.800 -0.096 0.000 2.335 120 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 120 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 120 G C -0.799 173.994 174.900 -0.179 0.000 1.261 120 G CA 0.314 45.336 45.100 -0.131 0.000 0.871 120 G HN 0.881 nan 8.290 nan 0.000 0.491 121 T N -2.695 111.719 114.554 -0.234 0.000 2.883 121 T HA 0.971 5.321 4.350 -0.000 0.000 0.301 121 T C -0.369 174.309 174.700 -0.038 0.000 1.158 121 T CA 0.144 62.146 62.100 -0.164 0.000 1.007 121 T CB 1.768 70.488 68.868 -0.246 0.000 1.186 121 T HN 2.363 nan 8.240 nan 0.000 0.499 122 A N 0.534 123.377 122.820 0.038 0.000 2.609 122 A HA 0.965 5.285 4.320 -0.000 0.000 0.291 122 A C -0.908 176.734 177.584 0.096 0.000 1.096 122 A CA -0.763 51.322 52.037 0.079 0.000 0.684 122 A CB 1.216 20.278 19.000 0.103 0.000 1.282 122 A HN 1.721 nan 8.150 nan 0.000 0.412 123 A N 0.797 123.652 122.820 0.058 0.000 2.318 123 A HA 0.713 5.033 4.320 -0.000 0.000 0.324 123 A C -0.123 177.492 177.584 0.051 0.000 1.170 123 A CA -0.586 51.486 52.037 0.058 0.000 0.810 123 A CB 0.557 19.557 19.000 0.001 0.000 1.198 123 A HN 0.708 nan 8.150 nan 0.000 0.484 124 R N 1.540 122.086 120.500 0.077 0.000 2.216 124 R HA 0.478 4.818 4.340 -0.000 0.000 0.332 124 R C -1.141 175.181 176.300 0.037 0.000 1.056 124 R CA -0.189 55.925 56.100 0.024 0.000 0.901 124 R CB 1.162 31.471 30.300 0.015 0.000 1.039 124 R HN 0.470 nan 8.270 nan 0.000 0.456 125 V N 3.581 123.478 119.914 -0.029 0.000 2.540 125 V HA 0.217 4.337 4.120 -0.000 0.000 0.302 125 V C -0.432 175.617 176.094 -0.075 0.000 1.035 125 V CA -0.951 61.339 62.300 -0.017 0.000 0.873 125 V CB 1.660 33.449 31.823 -0.056 0.000 0.992 125 V HN 0.720 nan 8.190 nan 0.000 0.428 126 H N 1.750 120.798 119.070 -0.038 0.000 2.481 126 H HA 0.551 5.107 4.556 -0.000 0.000 0.339 126 H C 0.836 176.143 175.328 -0.034 0.000 1.131 126 H CA 0.786 56.814 56.048 -0.032 0.000 1.301 126 H CB 1.419 31.164 29.762 -0.029 0.000 1.476 126 H HN 0.908 nan 8.280 nan 0.000 0.529 127 G N 0.982 109.797 108.800 0.025 0.000 2.265 127 G HA2 0.280 4.240 3.960 -0.000 0.000 0.240 127 G HA3 0.280 4.240 3.960 -0.000 0.000 0.240 127 G C 0.652 175.575 174.900 0.039 0.000 1.270 127 G CA 0.380 45.489 45.100 0.016 0.000 0.901 127 G HN 1.055 nan 8.290 nan 0.000 0.507 128 A N 1.817 124.648 122.820 0.019 0.000 3.528 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.246 128 A C 0.803 178.400 177.584 0.022 0.000 1.115 128 A CA 0.814 52.866 52.037 0.026 0.000 1.486 128 A CB -2.188 16.832 19.000 0.033 0.000 1.018 128 A HN 0.773 nan 8.150 nan 0.000 0.877 129 N N 1.032 119.726 118.700 -0.009 0.000 2.483 129 N HA 0.454 5.194 4.740 -0.000 0.000 0.269 129 N C -0.261 175.206 175.510 -0.072 0.000 1.209 129 N CA -0.066 52.931 53.050 -0.089 0.000 0.969 129 N CB 0.227 38.656 38.487 -0.096 0.000 1.173 129 N HN 0.694 nan 8.380 nan 0.000 0.475 130 H N 0.560 119.595 119.070 -0.059 0.000 2.488 130 H HA 0.207 4.763 4.556 -0.000 0.000 0.322 130 H C 0.642 175.875 175.328 -0.159 0.000 1.078 130 H CA -0.537 55.440 56.048 -0.118 0.000 1.260 130 H CB 1.728 31.424 29.762 -0.111 0.000 1.425 130 H HN 0.599 nan 8.280 nan 0.000 0.471 131 I N 1.842 122.319 120.570 -0.156 0.000 2.703 131 I HA 0.115 4.285 4.170 -0.000 0.000 0.259 131 I C -0.464 175.337 176.117 -0.526 0.000 1.151 131 I CA 0.384 61.468 61.300 -0.360 0.000 1.470 131 I CB 0.380 38.101 38.000 -0.465 0.000 1.112 131 I HN 0.269 nan 8.210 nan 0.000 0.437 132 F N 1.374 121.121 119.950 -0.338 0.000 2.551 132 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 132 F C -0.410 175.151 175.800 -0.398 0.000 1.089 132 F CA -0.969 56.756 58.000 -0.459 0.000 0.915 132 F CB 1.988 40.560 39.000 -0.714 0.000 1.186 132 F HN -0.298 nan 8.300 nan 0.000 0.456 133 I N 2.608 123.185 120.570 0.011 0.000 2.548 133 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 133 I C -0.612 175.440 176.117 -0.109 0.000 1.103 133 I CA -0.653 60.562 61.300 -0.142 0.000 1.049 133 I CB 1.253 39.017 38.000 -0.393 0.000 1.232 133 I HN 0.625 nan 8.210 nan 0.000 0.429 134 A N 6.597 129.448 122.820 0.051 0.000 2.354 134 A HA 0.879 5.199 4.320 -0.000 0.000 0.321 134 A C -1.679 175.635 177.584 -0.450 0.000 1.125 134 A CA -0.542 51.535 52.037 0.067 0.000 0.799 134 A CB 1.678 20.710 19.000 0.054 0.000 1.293 134 A HN 0.678 nan 8.150 nan 0.000 0.452 135 W N 1.647 122.931 121.300 -0.028 0.000 2.554 135 W HA 0.554 5.214 4.660 -0.000 0.000 0.324 135 W C -0.974 175.273 176.519 -0.454 0.000 1.018 135 W CA -0.477 56.707 57.345 -0.268 0.000 1.243 135 W CB 1.769 30.954 29.460 -0.459 0.000 1.345 135 W HN 0.601 nan 8.180 nan 0.000 0.441 136 V N 4.829 124.755 119.914 0.020 0.000 3.078 136 V HA 0.469 4.589 4.120 -0.000 0.000 0.311 136 V C -0.293 175.983 176.094 0.302 0.000 1.138 136 V CA -0.849 61.535 62.300 0.140 0.000 1.007 136 V CB 2.258 34.072 31.823 -0.015 0.000 1.045 136 V HN 0.460 nan 8.190 nan 0.000 0.432 137 N N 3.533 122.416 118.700 0.305 0.000 2.463 137 N HA 0.385 5.125 4.740 -0.000 0.000 0.270 137 N C -2.691 172.882 175.510 0.104 0.000 1.205 137 N CA -1.401 51.769 53.050 0.200 0.000 0.974 137 N CB 0.579 39.155 38.487 0.148 0.000 1.197 137 N HN 0.433 nan 8.380 nan 0.000 0.504 138 P HA -0.015 nan 4.420 nan 0.000 0.237 138 P C -0.582 176.729 177.300 0.018 0.000 1.149 138 P CA 1.072 64.194 63.100 0.037 0.000 1.254 138 P CB -0.293 31.425 31.700 0.031 0.000 1.382 139 D N 1.981 122.382 120.400 0.002 0.000 3.888 139 D HA 0.117 4.757 4.640 -0.000 0.000 0.271 139 D C -2.580 173.677 176.300 -0.072 0.000 1.399 139 D CA -1.026 52.958 54.000 -0.026 0.000 0.775 139 D CB -0.207 40.587 40.800 -0.009 0.000 1.356 139 D HN 0.039 nan 8.370 nan 0.000 0.753 140 P HA 0.203 nan 4.420 nan 0.000 0.252 140 P C 0.208 177.424 177.300 -0.140 0.000 1.635 140 P CA 0.030 63.053 63.100 -0.128 0.000 1.206 140 P CB 0.147 31.792 31.700 -0.092 0.000 1.911 141 N N 0.579 119.170 118.700 -0.181 0.000 2.325 141 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 141 N C 1.613 176.999 175.510 -0.207 0.000 1.088 141 N CA 0.281 53.248 53.050 -0.138 0.000 0.879 141 N CB 0.240 38.611 38.487 -0.194 0.000 0.983 141 N HN 0.163 nan 8.380 nan 0.000 0.471 142 V N 1.071 120.750 119.914 -0.392 0.000 2.427 142 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 142 V C 1.867 177.538 176.094 -0.704 0.000 1.051 142 V CA 1.741 63.621 62.300 -0.699 0.000 1.048 142 V CB -0.216 31.111 31.823 -0.826 0.000 0.666 142 V HN 0.149 nan 8.190 nan 0.000 0.456 143 E N -0.438 119.526 120.200 -0.394 0.000 2.160 143 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 143 E C 2.097 178.618 176.600 -0.132 0.000 0.991 143 E CA 1.560 57.845 56.400 -0.191 0.000 0.810 143 E CB 0.025 29.670 29.700 -0.092 0.000 0.742 143 E HN 0.761 nan 8.360 nan 0.000 0.466 144 E N -0.095 120.003 120.200 -0.170 0.000 2.170 144 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 144 E C 1.657 178.074 176.600 -0.304 0.000 0.981 144 E CA 0.936 57.220 56.400 -0.193 0.000 0.830 144 E CB -0.074 29.531 29.700 -0.158 0.000 0.775 144 E HN 0.220 nan 8.360 nan 0.000 0.470 145 A N -0.026 122.624 122.820 -0.283 0.000 2.070 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 145 A C 1.492 179.029 177.584 -0.077 0.000 1.159 145 A CA 1.181 53.065 52.037 -0.255 0.000 0.656 145 A CB -0.764 18.000 19.000 -0.393 0.000 0.800 145 A HN 0.413 nan 8.150 nan 0.000 0.453 146 W N -0.576 120.643 121.300 -0.135 0.000 2.704 146 W HA 0.203 4.863 4.660 -0.000 0.000 0.266 146 W C 2.237 178.707 176.519 -0.081 0.000 1.266 146 W CA 0.045 57.338 57.345 -0.086 0.000 1.377 146 W CB -0.527 28.912 29.460 -0.035 0.000 1.082 146 W HN 0.357 nan 8.180 nan 0.000 0.608 147 R N 1.062 121.623 120.500 0.103 0.000 2.120 147 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 147 R C 1.946 178.239 176.300 -0.012 0.000 1.123 147 R CA 1.224 57.338 56.100 0.024 0.000 0.975 147 R CB -0.056 30.219 30.300 -0.043 0.000 0.866 147 R HN 0.130 nan 8.270 nan 0.000 0.446 148 R N -0.665 119.802 120.500 -0.055 0.000 2.161 148 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 148 R C 2.166 178.466 176.300 0.000 0.000 1.055 148 R CA 0.837 56.895 56.100 -0.069 0.000 0.996 148 R CB -0.019 30.185 30.300 -0.161 0.000 0.901 148 R HN 0.168 nan 8.270 nan 0.000 0.456 149 A N 2.509 125.367 122.820 0.064 0.000 1.872 149 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 149 A C 1.908 179.539 177.584 0.079 0.000 1.187 149 A CA 1.165 53.253 52.037 0.086 0.000 0.614 149 A CB -0.239 18.823 19.000 0.104 0.000 0.826 149 A HN 0.170 nan 8.150 nan 0.000 0.442 150 K N -0.772 119.666 120.400 0.063 0.000 2.589 150 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 150 K C 1.219 177.832 176.600 0.022 0.000 1.029 150 K CA 1.056 57.364 56.287 0.036 0.000 1.031 150 K CB -0.243 32.269 32.500 0.020 0.000 0.821 150 K HN 0.356 nan 8.250 nan 0.000 0.502 151 M N 1.119 120.731 119.600 0.020 0.000 2.476 151 M HA 0.076 4.556 4.480 -0.000 0.000 0.262 151 M C 0.855 177.159 176.300 0.007 0.000 1.111 151 M CA 1.283 56.586 55.300 0.005 0.000 1.127 151 M CB 0.396 32.992 32.600 -0.007 0.000 1.376 151 M HN 0.021 nan 8.290 nan 0.000 0.465 152 K N -0.201 120.209 120.400 0.018 0.000 2.455 152 K HA 0.281 4.601 4.320 -0.000 0.000 0.206 152 K C -0.665 175.945 176.600 0.017 0.000 1.027 152 K CA -0.141 56.155 56.287 0.015 0.000 1.113 152 K CB 0.723 33.233 32.500 0.017 0.000 0.850 152 K HN 0.208 nan 8.250 nan 0.000 0.503 153 V N -3.259 116.665 119.914 0.016 0.000 2.823 153 V HA 0.293 4.413 4.120 -0.000 0.000 0.312 153 V C 1.238 177.332 176.094 -0.001 0.000 1.072 153 V CA -0.865 61.439 62.300 0.006 0.000 0.937 153 V CB 1.638 33.462 31.823 0.003 0.000 1.013 153 V HN -0.036 nan 8.190 nan 0.000 0.430 154 T N 2.295 116.847 114.554 -0.004 0.000 2.597 154 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 154 T C -0.750 173.944 174.700 -0.010 0.000 1.053 154 T CA 2.469 64.567 62.100 -0.005 0.000 1.165 154 T CB -1.362 67.504 68.868 -0.004 0.000 0.863 154 T HN 0.888 nan 8.240 nan 0.000 0.427 155 P HA 0.203 nan 4.420 nan 0.000 0.272 155 P C -0.540 176.751 177.300 -0.015 0.000 1.240 155 P CA 0.097 63.185 63.100 -0.020 0.000 0.791 155 P CB 0.395 32.076 31.700 -0.030 0.000 0.978 156 T N 1.418 115.964 114.554 -0.014 0.000 2.913 156 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 156 T C 0.498 175.191 174.700 -0.012 0.000 1.029 156 T CA 0.095 62.189 62.100 -0.009 0.000 1.104 156 T CB 0.048 68.912 68.868 -0.007 0.000 0.964 156 T HN 0.243 nan 8.240 nan 0.000 0.532 157 I N 2.151 122.716 120.570 -0.008 0.000 2.969 157 I HA 0.402 4.572 4.170 -0.000 0.000 0.307 157 I C -0.394 175.721 176.117 -0.004 0.000 1.149 157 I CA -1.115 60.176 61.300 -0.014 0.000 1.008 157 I CB 2.373 40.358 38.000 -0.025 0.000 1.232 157 I HN 0.435 nan 8.210 nan 0.000 0.435 158 N N 4.298 122.993 118.700 -0.008 0.000 2.417 158 N HA 0.460 5.200 4.740 -0.000 0.000 0.274 158 N C -1.266 174.250 175.510 0.010 0.000 0.987 158 N CA -0.380 52.674 53.050 0.007 0.000 0.912 158 N CB 1.503 39.994 38.487 0.007 0.000 1.177 158 N HN 0.469 nan 8.380 nan 0.000 0.490 159 I N 2.478 123.078 120.570 0.049 0.000 2.301 159 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 159 I C 0.112 176.287 176.117 0.097 0.000 1.046 159 I CA -0.370 60.997 61.300 0.111 0.000 1.282 159 I CB 0.671 38.784 38.000 0.187 0.000 1.409 159 I HN 0.322 nan 8.210 nan 0.000 0.484 160 D N 5.126 125.575 120.400 0.082 0.000 2.278 160 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 160 D C -0.860 175.483 176.300 0.071 0.000 1.052 160 D CA -0.120 53.914 54.000 0.056 0.000 0.834 160 D CB 2.144 42.955 40.800 0.017 0.000 1.194 160 D HN 0.331 nan 8.370 nan 0.000 0.481 161 S N 2.049 117.780 115.700 0.053 0.000 2.451 161 S HA 0.519 4.989 4.470 -0.000 0.000 0.301 161 S C 0.378 174.994 174.600 0.027 0.000 1.116 161 S CA -0.420 57.806 58.200 0.042 0.000 1.093 161 S CB 1.204 64.427 63.200 0.038 0.000 1.017 161 S HN 0.430 nan 8.310 nan 0.000 0.482 162 S N 4.432 120.144 115.700 0.020 0.000 2.910 162 S HA 0.349 4.819 4.470 -0.000 0.000 0.167 162 S C -2.342 172.292 174.600 0.057 0.000 0.681 162 S CA -0.250 57.969 58.200 0.032 0.000 0.828 162 S CB -1.206 62.007 63.200 0.021 0.000 0.739 162 S HN 0.587 nan 8.310 nan 0.000 0.611 163 P HA 0.522 nan 4.420 nan 0.000 0.273 163 P C -1.423 175.928 177.300 0.084 0.000 1.319 163 P CA 0.469 63.627 63.100 0.097 0.000 0.885 163 P CB 0.448 32.234 31.700 0.143 0.000 1.015 164 A N 3.161 126.019 122.820 0.063 0.000 1.922 164 A HA 0.454 4.774 4.320 -0.000 0.000 0.272 164 A C 0.673 178.281 177.584 0.040 0.000 1.356 164 A CA -0.310 51.758 52.037 0.052 0.000 1.041 164 A CB -0.327 18.701 19.000 0.046 0.000 1.197 164 A HN 0.424 nan 8.150 nan 0.000 0.533 165 G N 0.319 109.142 108.800 0.039 0.000 3.518 165 G HA2 0.236 4.196 3.960 -0.000 0.000 0.273 165 G HA3 0.236 4.196 3.960 -0.000 0.000 0.273 165 G C 0.106 175.022 174.900 0.027 0.000 1.199 165 G CA -0.123 44.996 45.100 0.031 0.000 0.899 165 G HN 0.683 nan 8.290 nan 0.000 0.533 166 N N 1.120 119.837 118.700 0.028 0.000 3.131 166 N HA 0.447 5.187 4.740 -0.000 0.000 0.312 166 N C 0.601 176.121 175.510 0.018 0.000 1.433 166 N CA -0.487 52.577 53.050 0.023 0.000 1.141 166 N CB 1.081 39.584 38.487 0.027 0.000 1.431 166 N HN 0.273 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