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 1gnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 T N 3.969 118.442 114.554 -0.134 0.000 2.822 2 T HA 0.068 4.419 4.350 0.003 0.000 0.288 2 T C -0.336 174.157 174.700 -0.345 0.000 0.991 2 T CA 0.580 62.519 62.100 -0.267 0.000 1.176 2 T CB -0.099 68.588 68.868 -0.301 0.000 0.951 2 T HN 0.451 nan 8.240 nan 0.000 0.526 3 E N 2.287 122.271 120.200 -0.361 0.000 2.179 3 E HA 0.306 4.658 4.350 0.003 0.000 0.275 3 E C -1.148 175.226 176.600 -0.377 0.000 0.945 3 E CA -0.668 55.571 56.400 -0.267 0.000 0.792 3 E CB 1.423 31.048 29.700 -0.125 0.000 1.125 3 E HN 0.544 nan 8.360 nan 0.000 0.397 4 Y N 1.756 122.055 120.300 -0.002 0.000 2.345 4 Y HA 0.192 4.743 4.550 0.001 0.000 0.331 4 Y C -0.081 175.815 175.900 -0.007 0.000 0.959 4 Y CA -1.059 57.039 58.100 -0.003 0.000 1.204 4 Y CB 1.112 39.580 38.460 0.013 0.000 1.135 4 Y HN 0.077 nan 8.280 nan 0.000 0.477 5 K N 5.276 125.738 120.400 0.103 0.000 2.219 5 K HA 0.303 4.625 4.320 0.003 0.000 0.280 5 K C -0.777 175.803 176.600 -0.034 0.000 1.104 5 K CA -0.242 56.061 56.287 0.026 0.000 0.925 5 K CB 0.227 32.718 32.500 -0.014 0.000 1.261 5 K HN 0.483 nan 8.250 nan 0.000 0.445 6 L N 2.336 123.565 121.223 0.009 0.000 2.343 6 L HA 0.520 4.862 4.340 0.003 0.000 0.275 6 L C 0.259 177.091 176.870 -0.063 0.000 1.056 6 L CA -1.078 53.742 54.840 -0.034 0.000 0.804 6 L CB 1.150 43.283 42.059 0.124 0.000 1.203 6 L HN 0.092 nan 8.230 nan 0.000 0.440 7 V N 2.717 122.539 119.914 -0.154 0.000 2.482 7 V HA 0.332 4.454 4.120 0.003 0.000 0.295 7 V C -0.089 176.054 176.094 0.083 0.000 1.026 7 V CA -0.718 61.553 62.300 -0.049 0.000 0.856 7 V CB 2.188 33.957 31.823 -0.089 0.000 1.001 7 V HN 0.454 nan 8.190 nan 0.000 0.424 8 V N 5.904 125.855 119.914 0.062 0.000 2.304 8 V HA 0.381 4.503 4.120 0.003 0.000 0.262 8 V C 0.343 176.458 176.094 0.036 0.000 1.061 8 V CA -0.397 61.920 62.300 0.029 0.000 0.872 8 V CB 0.899 32.733 31.823 0.018 0.000 1.077 8 V HN 0.727 nan 8.190 nan 0.000 0.480 9 V N 2.120 122.068 119.914 0.056 0.000 3.096 9 V HA 1.139 5.261 4.120 0.003 0.000 0.319 9 V C 0.351 176.275 176.094 -0.283 0.000 1.082 9 V CA 0.024 62.303 62.300 -0.034 0.000 1.022 9 V CB 1.445 33.313 31.823 0.074 0.000 1.103 9 V HN 1.295 nan 8.190 nan 0.000 0.455 10 G N 0.024 108.449 108.800 -0.625 0.000 2.321 10 G HA2 0.585 4.547 3.960 0.003 0.000 0.339 10 G HA3 0.585 4.547 3.960 0.003 0.000 0.339 10 G C -0.353 174.362 174.900 -0.308 0.000 1.518 10 G CA -0.203 44.513 45.100 -0.639 0.000 0.994 10 G HN 1.985 nan 8.290 nan 0.000 0.668 11 A N -0.313 122.455 122.820 -0.087 0.000 2.583 11 A HA 0.541 4.863 4.320 0.003 0.000 0.231 11 A C 1.435 179.066 177.584 0.078 0.000 1.065 11 A CA 1.190 53.306 52.037 0.133 0.000 0.760 11 A CB 0.090 19.192 19.000 0.171 0.000 1.001 11 A HN 2.405 nan 8.150 nan 0.000 0.509 12 G N -0.244 108.612 108.800 0.094 0.000 2.298 12 G HA2 0.532 4.494 3.960 0.003 0.000 0.263 12 G HA3 0.532 4.494 3.960 0.003 0.000 0.263 12 G C 1.084 176.001 174.900 0.028 0.000 1.229 12 G CA 0.458 45.583 45.100 0.041 0.000 0.976 12 G HN 2.297 nan 8.290 nan 0.000 0.459 13 G N 0.353 109.151 108.800 -0.004 0.000 2.211 13 G HA2 -0.180 3.781 3.960 0.003 0.000 0.201 13 G HA3 -0.180 3.781 3.960 0.003 0.000 0.201 13 G C 1.145 176.058 174.900 0.021 0.000 0.997 13 G CA 0.515 45.615 45.100 -0.001 0.000 0.652 13 G HN 1.810 nan 8.290 nan 0.000 0.500 14 V N -1.176 118.752 119.914 0.024 0.000 3.461 14 V HA 0.539 4.660 4.120 0.003 0.000 0.267 14 V C 1.892 177.988 176.094 0.003 0.000 1.186 14 V CA 1.488 63.805 62.300 0.028 0.000 1.154 14 V CB -0.288 31.560 31.823 0.041 0.000 0.802 14 V HN 2.201 nan 8.190 nan 0.000 0.474 15 G N 0.267 109.070 108.800 0.004 0.000 2.144 15 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 15 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 15 G C 0.666 175.563 174.900 -0.005 0.000 0.988 15 G CA 0.385 45.493 45.100 0.014 0.000 0.659 15 G HN 0.468 nan 8.290 nan 0.000 0.522 16 K N 0.408 120.795 120.400 -0.022 0.000 2.059 16 K HA -0.155 4.167 4.320 0.003 0.000 0.212 16 K C 2.578 179.180 176.600 0.004 0.000 1.050 16 K CA 2.044 58.317 56.287 -0.023 0.000 0.927 16 K CB -0.251 32.231 32.500 -0.031 0.000 0.714 16 K HN 0.412 nan 8.250 nan 0.000 0.447 17 S N 0.412 116.109 115.700 -0.005 0.000 2.395 17 S HA -0.012 4.460 4.470 0.003 0.000 0.225 17 S C 2.058 176.640 174.600 -0.029 0.000 1.027 17 S CA 0.808 59.005 58.200 -0.005 0.000 0.965 17 S CB 0.017 63.208 63.200 -0.015 0.000 0.812 17 S HN 0.412 nan 8.310 nan 0.000 0.482 18 A N 1.291 124.104 122.820 -0.012 0.000 2.019 18 A HA 0.077 4.399 4.320 0.003 0.000 0.219 18 A C 2.005 179.610 177.584 0.034 0.000 1.164 18 A CA 0.941 52.988 52.037 0.016 0.000 0.644 18 A CB -0.540 18.559 19.000 0.164 0.000 0.805 18 A HN 0.449 nan 8.150 nan 0.000 0.449 19 L N -1.284 119.962 121.223 0.037 0.000 2.162 19 L HA -0.068 4.274 4.340 0.003 0.000 0.205 19 L C 2.689 179.626 176.870 0.112 0.000 1.086 19 L CA 1.452 56.338 54.840 0.076 0.000 0.778 19 L CB -0.587 41.517 42.059 0.075 0.000 0.928 19 L HN 0.318 nan 8.230 nan 0.000 0.446 20 T N 0.226 114.819 114.554 0.066 0.000 2.777 20 T HA -0.100 4.252 4.350 0.003 0.000 0.266 20 T C 1.961 176.443 174.700 -0.363 0.000 1.040 20 T CA 0.970 62.994 62.100 -0.126 0.000 1.141 20 T CB -0.008 68.778 68.868 -0.137 0.000 0.868 20 T HN 0.055 nan 8.240 nan 0.000 0.444 21 I N 1.347 121.739 120.570 -0.297 0.000 2.252 21 I HA -0.114 4.058 4.170 0.003 0.000 0.245 21 I C 2.637 178.625 176.117 -0.215 0.000 1.102 21 I CA 1.277 62.405 61.300 -0.286 0.000 1.385 21 I CB -1.186 36.675 38.000 -0.231 0.000 1.064 21 I HN 0.227 nan 8.210 nan 0.000 0.414 22 Q N 1.311 121.016 119.800 -0.158 0.000 2.014 22 Q HA -0.238 4.104 4.340 0.003 0.000 0.207 22 Q C 2.227 178.148 176.000 -0.131 0.000 0.993 22 Q CA 1.902 57.640 55.803 -0.107 0.000 0.850 22 Q CB -0.779 27.931 28.738 -0.048 0.000 0.916 22 Q HN 0.408 nan 8.270 nan 0.000 0.417 23 L N -0.571 120.539 121.223 -0.190 0.000 2.013 23 L HA -0.167 4.175 4.340 0.003 0.000 0.212 23 L C 2.102 178.829 176.870 -0.237 0.000 1.073 23 L CA 1.875 56.550 54.840 -0.277 0.000 0.753 23 L CB -0.387 41.320 42.059 -0.586 0.000 0.890 23 L HN 0.402 nan 8.230 nan 0.000 0.432 24 I N -1.263 119.147 120.570 -0.267 0.000 2.385 24 I HA -0.153 4.018 4.170 0.003 0.000 0.244 24 I C 1.709 177.764 176.117 -0.104 0.000 1.089 24 I CA 1.177 62.348 61.300 -0.215 0.000 1.410 24 I CB -0.037 37.767 38.000 -0.326 0.000 1.117 24 I HN 0.453 nan 8.210 nan 0.000 0.429 25 Q N 0.062 119.818 119.800 -0.072 0.000 2.141 25 Q HA 0.272 4.614 4.340 0.003 0.000 0.248 25 Q C -0.578 175.490 176.000 0.115 0.000 0.834 25 Q CA -0.193 55.629 55.803 0.031 0.000 1.096 25 Q CB -0.233 28.550 28.738 0.075 0.000 1.189 25 Q HN 0.418 nan 8.270 nan 0.000 0.471 26 N N 1.164 119.890 118.700 0.044 0.000 2.758 26 N HA -0.252 4.490 4.740 0.003 0.000 0.248 26 N C -1.022 174.587 175.510 0.164 0.000 1.076 26 N CA 1.256 54.343 53.050 0.062 0.000 0.696 26 N CB -1.590 36.923 38.487 0.044 0.000 0.979 26 N HN 0.911 nan 8.380 nan 0.000 0.550 27 H N -3.179 115.895 119.070 0.007 0.000 3.060 27 H HA 0.467 5.025 4.556 0.003 0.000 0.330 27 H C -1.700 173.687 175.328 0.098 0.000 1.305 27 H CA -1.140 54.935 56.048 0.045 0.000 1.209 27 H CB 0.366 30.141 29.762 0.021 0.000 1.913 27 H HN -0.027 nan 8.280 nan 0.000 0.534 28 F N 3.870 123.666 119.950 -0.258 0.000 2.410 28 F HA 0.417 4.945 4.527 0.003 0.000 0.348 28 F C -0.206 175.458 175.800 -0.226 0.000 1.106 28 F CA -0.824 57.028 58.000 -0.245 0.000 1.163 28 F CB 1.169 40.111 39.000 -0.096 0.000 1.129 28 F HN 0.591 nan 8.300 nan 0.000 0.516 29 V N 3.173 122.573 119.914 -0.857 0.000 2.258 29 V HA 0.262 4.383 4.120 0.003 0.000 0.258 29 V C 0.019 175.508 176.094 -1.009 0.000 1.121 29 V CA -0.700 61.194 62.300 -0.676 0.000 0.942 29 V CB 0.449 32.057 31.823 -0.359 0.000 1.170 29 V HN 0.695 nan 8.190 nan 0.000 0.487 30 D N 3.984 123.804 120.400 -0.967 0.000 2.885 30 D HA 0.205 4.846 4.640 0.003 0.000 0.234 30 D C 0.149 176.312 176.300 -0.228 0.000 1.129 30 D CA 0.586 54.220 54.000 -0.610 0.000 0.991 30 D CB -0.165 40.517 40.800 -0.198 0.000 1.137 30 D HN 0.852 nan 8.370 nan 0.000 0.459 31 E N 0.293 120.372 120.200 -0.201 0.000 2.321 31 E HA 0.058 4.409 4.350 0.003 0.000 0.278 31 E C -1.183 175.425 176.600 0.012 0.000 0.902 31 E CA -0.930 55.437 56.400 -0.055 0.000 0.758 31 E CB 1.624 31.290 29.700 -0.057 0.000 1.213 31 E HN 0.111 nan 8.360 nan 0.000 0.426 32 Y N 2.618 122.891 120.300 -0.046 0.000 2.697 32 Y HA 0.113 4.665 4.550 0.003 0.000 0.349 32 Y C -0.633 175.253 175.900 -0.024 0.000 1.120 32 Y CA 0.678 58.762 58.100 -0.026 0.000 1.468 32 Y CB 0.343 38.796 38.460 -0.011 0.000 1.182 32 Y HN 0.394 nan 8.280 nan 0.000 0.525 33 D N 7.277 127.603 120.400 -0.123 0.000 2.319 33 D HA 0.327 4.969 4.640 0.003 0.000 0.237 33 D C -2.888 173.311 176.300 -0.169 0.000 1.353 33 D CA -1.241 52.711 54.000 -0.079 0.000 0.992 33 D CB 0.975 41.758 40.800 -0.028 0.000 1.368 33 D HN 0.251 nan 8.370 nan 0.000 0.564 34 P HA 0.276 nan 4.420 nan 0.000 0.276 34 P C -0.528 176.708 177.300 -0.106 0.000 1.230 34 P CA -0.326 62.663 63.100 -0.185 0.000 0.776 34 P CB 1.055 32.650 31.700 -0.174 0.000 0.888 35 T N 2.197 116.685 114.554 -0.111 0.000 2.909 35 T HA 0.226 4.577 4.350 0.003 0.000 0.289 35 T C 1.246 175.854 174.700 -0.154 0.000 1.005 35 T CA -0.152 61.882 62.100 -0.109 0.000 1.084 35 T CB 0.811 69.614 68.868 -0.107 0.000 0.975 35 T HN 0.135 nan 8.240 nan 0.000 0.509 36 I N 0.466 120.937 120.570 -0.164 0.000 2.900 36 I HA 0.263 4.434 4.170 0.003 0.000 0.251 36 I C 0.953 176.842 176.117 -0.379 0.000 1.102 36 I CA 0.620 61.762 61.300 -0.264 0.000 1.457 36 I CB 0.330 38.265 38.000 -0.108 0.000 1.285 36 I HN 0.606 nan 8.210 nan 0.000 0.459 37 E N 1.034 121.113 120.200 -0.201 0.000 2.670 37 E HA 0.142 4.494 4.350 0.003 0.000 0.349 37 E C -1.800 174.721 176.600 -0.132 0.000 0.918 37 E CA -0.282 56.017 56.400 -0.167 0.000 0.774 37 E CB 1.038 30.703 29.700 -0.059 0.000 1.409 37 E HN 0.047 nan 8.360 nan 0.000 0.397 38 D N 1.491 121.802 120.400 -0.149 0.000 2.278 38 D HA 0.306 4.947 4.640 0.003 0.000 0.245 38 D C -0.632 175.470 176.300 -0.330 0.000 1.052 38 D CA -0.225 53.619 54.000 -0.261 0.000 0.834 38 D CB 2.203 42.861 40.800 -0.236 0.000 1.194 38 D HN 0.146 nan 8.370 nan 0.000 0.481 39 S N 1.406 116.845 115.700 -0.436 0.000 2.621 39 S HA 0.717 5.188 4.470 0.003 0.000 0.302 39 S C -1.515 172.748 174.600 -0.562 0.000 1.093 39 S CA -0.469 57.538 58.200 -0.320 0.000 1.017 39 S CB 0.623 63.733 63.200 -0.150 0.000 1.077 39 S HN 0.304 nan 8.310 nan 0.000 0.517 40 Y N 0.831 121.121 120.300 -0.017 0.000 2.513 40 Y HA 0.590 5.141 4.550 0.002 0.000 0.340 40 Y C -0.140 175.750 175.900 -0.018 0.000 1.055 40 Y CA -0.860 57.227 58.100 -0.022 0.000 1.020 40 Y CB 1.921 40.359 38.460 -0.037 0.000 1.301 40 Y HN 0.572 nan 8.280 nan 0.000 0.453 41 R N 2.011 122.591 120.500 0.133 0.000 2.564 41 R HA 0.607 4.949 4.340 0.003 0.000 0.284 41 R C -1.574 174.759 176.300 0.056 0.000 1.031 41 R CA -1.039 55.104 56.100 0.071 0.000 0.904 41 R CB 2.577 32.900 30.300 0.038 0.000 1.199 41 R HN 0.586 nan 8.270 nan 0.000 0.443 42 K N 1.721 122.145 120.400 0.039 0.000 2.550 42 K HA 0.153 4.475 4.320 0.003 0.000 0.252 42 K C -1.263 175.349 176.600 0.020 0.000 0.943 42 K CA -0.739 55.561 56.287 0.023 0.000 0.806 42 K CB 2.092 34.595 32.500 0.005 0.000 1.289 42 K HN 0.392 nan 8.250 nan 0.000 0.435 43 Q N 3.517 123.325 119.800 0.013 0.000 2.289 43 Q HA 0.192 4.534 4.340 0.003 0.000 0.273 43 Q C -0.806 175.198 176.000 0.007 0.000 1.029 43 Q CA 0.044 55.852 55.803 0.010 0.000 0.896 43 Q CB 0.811 29.552 28.738 0.004 0.000 1.182 43 Q HN 0.494 nan 8.270 nan 0.000 0.385 44 V N 0.986 120.903 119.914 0.005 0.000 3.040 44 V HA 0.712 4.833 4.120 0.003 0.000 0.312 44 V C -0.526 175.547 176.094 -0.036 0.000 1.115 44 V CA -1.049 61.241 62.300 -0.016 0.000 0.998 44 V CB 2.132 33.940 31.823 -0.025 0.000 1.042 44 V HN 0.351 nan 8.190 nan 0.000 0.433 45 V N 3.277 123.152 119.914 -0.065 0.000 2.350 45 V HA 0.523 4.645 4.120 0.003 0.000 0.285 45 V C -0.244 175.752 176.094 -0.164 0.000 1.014 45 V CA -0.224 62.030 62.300 -0.077 0.000 0.831 45 V CB 1.014 32.809 31.823 -0.048 0.000 1.000 45 V HN 0.748 nan 8.190 nan 0.000 0.433 46 I N 4.176 124.633 120.570 -0.189 0.000 2.328 46 I HA 0.403 4.575 4.170 0.003 0.000 0.287 46 I C -0.200 175.825 176.117 -0.155 0.000 1.012 46 I CA -0.465 60.653 61.300 -0.303 0.000 1.195 46 I CB 1.252 39.019 38.000 -0.388 0.000 1.350 46 I HN 0.627 nan 8.210 nan 0.000 0.464 47 D N 5.704 126.026 120.400 -0.131 0.000 2.697 47 D HA -0.198 4.443 4.640 0.003 0.000 0.238 47 D C 1.183 177.459 176.300 -0.039 0.000 1.152 47 D CA 1.363 55.324 54.000 -0.064 0.000 0.666 47 D CB -1.029 39.742 40.800 -0.048 0.000 1.037 47 D HN 1.125 nan 8.370 nan 0.000 0.423 48 G N 0.018 108.795 108.800 -0.039 0.000 2.412 48 G HA2 -0.413 3.549 3.960 0.003 0.000 0.252 48 G HA3 -0.413 3.549 3.960 0.003 0.000 0.252 48 G C 0.216 175.106 174.900 -0.017 0.000 1.038 48 G CA 0.668 45.754 45.100 -0.023 0.000 0.628 48 G HN 0.619 nan 8.290 nan 0.000 0.531 49 E N 1.522 121.713 120.200 -0.014 0.000 2.324 49 E HA 0.408 4.760 4.350 0.003 0.000 0.271 49 E C -0.147 176.456 176.600 0.004 0.000 1.028 49 E CA 0.210 56.615 56.400 0.008 0.000 0.890 49 E CB 0.383 30.111 29.700 0.045 0.000 1.004 49 E HN 0.107 nan 8.360 nan 0.000 0.431 50 T N 4.288 118.846 114.554 0.006 0.000 2.771 50 T HA 0.420 4.772 4.350 0.003 0.000 0.291 50 T C -0.635 174.073 174.700 0.013 0.000 0.954 50 T CA -0.465 61.637 62.100 0.002 0.000 1.045 50 T CB -0.376 68.488 68.868 -0.005 0.000 0.917 50 T HN 0.608 nan 8.240 nan 0.000 0.484 51 C N 4.353 123.669 119.300 0.027 0.000 3.285 51 C HA 0.698 5.160 4.460 0.003 0.000 0.325 51 C C -0.941 174.078 174.990 0.047 0.000 1.304 51 C CA -1.483 57.558 59.018 0.039 0.000 1.319 51 C CB 0.109 27.945 27.740 0.160 0.000 1.640 51 C HN 0.949 nan 8.230 nan 0.000 0.477 52 L N 1.781 123.019 121.223 0.026 0.000 2.275 52 L HA 0.660 5.002 4.340 0.003 0.000 0.288 52 L C -0.934 175.990 176.870 0.090 0.000 1.046 52 L CA -0.626 54.237 54.840 0.038 0.000 0.805 52 L CB 1.058 43.121 42.059 0.007 0.000 1.193 52 L HN 0.745 nan 8.230 nan 0.000 0.426 53 L N 4.716 125.997 121.223 0.096 0.000 2.283 53 L HA 0.256 4.598 4.340 0.003 0.000 0.287 53 L C -0.486 176.436 176.870 0.086 0.000 1.073 53 L CA 0.242 55.152 54.840 0.116 0.000 0.822 53 L CB 0.758 42.861 42.059 0.072 0.000 1.186 53 L HN 0.550 nan 8.230 nan 0.000 0.436 54 D N 4.290 124.746 120.400 0.093 0.000 2.505 54 D HA 0.347 4.988 4.640 0.003 0.000 0.242 54 D C -0.406 175.946 176.300 0.087 0.000 1.136 54 D CA -0.258 53.786 54.000 0.074 0.000 0.954 54 D CB 0.187 41.013 40.800 0.043 0.000 1.002 54 D HN 0.327 nan 8.370 nan 0.000 0.512 55 I N 2.765 123.410 120.570 0.124 0.000 2.396 55 I HA 0.242 4.413 4.170 0.003 0.000 0.292 55 I C -0.319 175.888 176.117 0.150 0.000 0.999 55 I CA -0.939 60.457 61.300 0.159 0.000 1.310 55 I CB 1.478 39.599 38.000 0.201 0.000 1.404 55 I HN 0.335 nan 8.210 nan 0.000 0.496 56 L N 6.384 127.658 121.223 0.085 0.000 2.295 56 L HA 0.459 4.801 4.340 0.003 0.000 0.281 56 L C -0.428 176.447 176.870 0.008 0.000 1.018 56 L CA -0.299 54.549 54.840 0.014 0.000 0.841 56 L CB 0.781 42.802 42.059 -0.062 0.000 1.218 56 L HN 0.449 nan 8.230 nan 0.000 0.424 57 D N 2.912 123.358 120.400 0.077 0.000 2.424 57 D HA 0.249 4.891 4.640 0.003 0.000 0.244 57 D C -0.322 175.922 176.300 -0.093 0.000 1.134 57 D CA 0.444 54.481 54.000 0.063 0.000 0.881 57 D CB 1.108 42.031 40.800 0.206 0.000 1.191 57 D HN 0.718 nan 8.370 nan 0.000 0.445 58 T N -0.268 114.213 114.554 -0.121 0.000 2.916 58 T HA 0.748 5.100 4.350 0.003 0.000 0.292 58 T C -0.194 174.409 174.700 -0.162 0.000 1.055 58 T CA -1.014 60.956 62.100 -0.218 0.000 1.009 58 T CB 1.500 70.222 68.868 -0.242 0.000 1.118 58 T HN 0.359 nan 8.240 nan 0.000 0.497 59 A N 0.427 123.087 122.820 -0.267 0.000 2.371 59 A HA 0.637 4.958 4.320 0.003 0.000 0.257 59 A C 1.433 179.021 177.584 0.006 0.000 1.089 59 A CA -0.121 51.810 52.037 -0.177 0.000 0.794 59 A CB -0.167 18.646 19.000 -0.311 0.000 1.029 59 A HN 1.256 nan 8.150 nan 0.000 0.488 60 G N -0.098 108.727 108.800 0.041 0.000 2.662 60 G HA2 0.054 4.016 3.960 0.003 0.000 0.212 60 G HA3 0.054 4.016 3.960 0.003 0.000 0.212 60 G C 0.693 175.705 174.900 0.187 0.000 1.141 60 G CA 0.024 45.208 45.100 0.140 0.000 0.797 60 G HN 0.639 nan 8.290 nan 0.000 0.531 61 Q N 0.540 120.413 119.800 0.122 0.000 2.313 61 Q HA 0.119 4.461 4.340 0.003 0.000 0.266 61 Q C 0.035 176.135 176.000 0.167 0.000 0.989 61 Q CA -0.046 55.832 55.803 0.125 0.000 0.890 61 Q CB 1.563 30.353 28.738 0.087 0.000 1.200 61 Q HN 0.355 nan 8.270 nan 0.000 0.396 62 E N 2.184 122.464 120.200 0.133 0.000 2.321 62 E HA -0.097 4.255 4.350 0.003 0.000 0.189 62 E C 0.811 177.473 176.600 0.104 0.000 1.125 62 E CA 0.281 56.751 56.400 0.116 0.000 1.005 62 E CB 0.150 29.878 29.700 0.047 0.000 1.140 62 E HN 0.559 nan 8.360 nan 0.000 0.457 63 E N -0.864 119.411 120.200 0.126 0.000 2.118 63 E HA -0.253 4.099 4.350 0.003 0.000 0.195 63 E C 0.248 176.966 176.600 0.197 0.000 0.992 63 E CA 1.045 57.524 56.400 0.132 0.000 0.804 63 E CB -0.541 29.235 29.700 0.126 0.000 0.741 63 E HN 0.265 nan 8.360 nan 0.000 0.458 64 Y N 2.911 123.251 120.300 0.066 0.000 2.758 64 Y HA 0.102 4.654 4.550 0.002 0.000 0.351 64 Y C 0.791 176.723 175.900 0.054 0.000 1.214 64 Y CA -0.931 57.221 58.100 0.085 0.000 1.983 64 Y CB -0.844 37.704 38.460 0.147 0.000 2.062 64 Y HN 0.231 nan 8.280 nan 0.000 0.416 65 S N 1.002 116.711 115.700 0.016 0.000 2.227 65 S HA -0.104 4.367 4.470 0.003 0.000 0.173 65 S C 1.974 176.512 174.600 -0.103 0.000 1.372 65 S CA 0.404 58.585 58.200 -0.031 0.000 2.325 65 S CB -0.679 62.500 63.200 -0.035 0.000 0.475 65 S HN 0.502 nan 8.310 nan 0.000 0.351 66 A N 0.975 123.719 122.820 -0.128 0.000 2.276 66 A HA 0.297 4.619 4.320 0.003 0.000 0.212 66 A C 1.936 179.381 177.584 -0.232 0.000 1.230 66 A CA 0.238 52.178 52.037 -0.162 0.000 0.844 66 A CB -1.056 17.870 19.000 -0.122 0.000 0.860 66 A HN 0.651 nan 8.150 nan 0.000 0.486 67 M N -1.404 118.001 119.600 -0.326 0.000 2.460 67 M HA -0.094 4.388 4.480 0.003 0.000 0.263 67 M C 2.030 178.025 176.300 -0.507 0.000 1.071 67 M CA 1.214 56.220 55.300 -0.491 0.000 1.096 67 M CB -0.522 31.502 32.600 -0.959 0.000 1.408 67 M HN 0.353 nan 8.290 nan 0.000 0.463 68 R N 1.479 121.707 120.500 -0.453 0.000 2.070 68 R HA -0.127 4.214 4.340 0.003 0.000 0.233 68 R C 1.436 177.285 176.300 -0.751 0.000 1.137 68 R CA 2.075 57.758 56.100 -0.695 0.000 0.945 68 R CB -0.389 29.746 30.300 -0.275 0.000 0.845 68 R HN 0.300 nan 8.270 nan 0.000 0.430 69 D N -0.156 120.011 120.400 -0.390 0.000 2.191 69 D HA -0.242 4.400 4.640 0.003 0.000 0.195 69 D C 1.809 177.974 176.300 -0.225 0.000 1.003 69 D CA 1.343 55.185 54.000 -0.263 0.000 0.867 69 D CB -0.048 40.648 40.800 -0.173 0.000 0.926 69 D HN 0.316 nan 8.370 nan 0.000 0.450 70 Q N -0.831 118.838 119.800 -0.220 0.000 1.975 70 Q HA -0.213 4.129 4.340 0.003 0.000 0.205 70 Q C 2.355 178.359 176.000 0.006 0.000 0.990 70 Q CA 1.806 57.560 55.803 -0.082 0.000 0.845 70 Q CB -0.242 28.480 28.738 -0.027 0.000 0.913 70 Q HN 0.617 nan 8.270 nan 0.000 0.420 71 Y N -1.997 118.357 120.300 0.091 0.000 2.373 71 Y HA 0.020 4.572 4.550 0.002 0.000 0.293 71 Y C 1.894 177.916 175.900 0.203 0.000 1.129 71 Y CA 0.548 58.729 58.100 0.135 0.000 1.226 71 Y CB -0.584 37.977 38.460 0.169 0.000 1.000 71 Y HN 0.007 nan 8.280 nan 0.000 0.549 72 M N 0.133 119.833 119.600 0.167 0.000 2.394 72 M HA -0.053 4.429 4.480 0.003 0.000 0.264 72 M C 2.236 178.685 176.300 0.250 0.000 1.073 72 M CA 1.170 56.667 55.300 0.328 0.000 1.111 72 M CB -0.117 32.482 32.600 -0.003 0.000 1.401 72 M HN 0.187 nan 8.290 nan 0.000 0.448 73 R N 0.504 121.068 120.500 0.108 0.000 2.091 73 R HA -0.120 4.222 4.340 0.003 0.000 0.238 73 R C 1.832 178.201 176.300 0.115 0.000 1.136 73 R CA 2.305 58.454 56.100 0.082 0.000 0.959 73 R CB -0.513 29.808 30.300 0.034 0.000 0.856 73 R HN 0.424 nan 8.270 nan 0.000 0.437 74 T N -3.280 111.357 114.554 0.138 0.000 3.014 74 T HA 0.313 4.665 4.350 0.003 0.000 0.250 74 T C 0.927 175.667 174.700 0.067 0.000 1.060 74 T CA 0.077 62.235 62.100 0.097 0.000 1.040 74 T CB 0.374 69.297 68.868 0.091 0.000 0.971 74 T HN 0.256 nan 8.240 nan 0.000 0.497 75 G N 1.047 109.900 108.800 0.089 0.000 2.378 75 G HA2 0.314 4.276 3.960 0.003 0.000 0.255 75 G HA3 0.314 4.276 3.960 0.003 0.000 0.255 75 G C 0.339 175.094 174.900 -0.242 0.000 1.270 75 G CA -0.432 44.560 45.100 -0.180 0.000 0.876 75 G HN 0.339 nan 8.290 nan 0.000 0.521 76 E N 1.444 121.494 120.200 -0.249 0.000 2.086 76 E HA 0.092 4.443 4.350 0.003 0.000 0.190 76 E C 1.398 177.866 176.600 -0.221 0.000 0.975 76 E CA 0.698 57.006 56.400 -0.153 0.000 0.813 76 E CB 0.362 30.029 29.700 -0.056 0.000 0.768 76 E HN 0.538 nan 8.360 nan 0.000 0.457 77 G N -0.153 108.429 108.800 -0.364 0.000 2.605 77 G HA2 0.566 4.528 3.960 0.003 0.000 0.296 77 G HA3 0.566 4.528 3.960 0.003 0.000 0.296 77 G C -1.452 173.099 174.900 -0.581 0.000 1.304 77 G CA -0.631 44.300 45.100 -0.281 0.000 0.941 77 G HN -0.036 nan 8.290 nan 0.000 0.475 78 F N -0.308 119.650 119.950 0.013 0.000 2.569 78 F HA 0.447 4.975 4.527 0.001 0.000 0.312 78 F C 0.013 175.789 175.800 -0.040 0.000 1.109 78 F CA -0.754 57.252 58.000 0.009 0.000 0.919 78 F CB 2.451 41.469 39.000 0.030 0.000 1.211 78 F HN 0.081 nan 8.300 nan 0.000 0.446 79 L N 3.394 124.652 121.223 0.059 0.000 2.261 79 L HA 0.320 4.661 4.340 0.003 0.000 0.289 79 L C -0.858 176.014 176.870 0.002 0.000 1.059 79 L CA -0.398 54.405 54.840 -0.061 0.000 0.816 79 L CB 0.642 42.533 42.059 -0.280 0.000 1.191 79 L HN 0.677 nan 8.230 nan 0.000 0.431 80 C N 4.577 123.899 119.300 0.035 0.000 2.225 80 C HA 0.411 4.872 4.460 0.003 0.000 0.328 80 C C 0.601 175.624 174.990 0.054 0.000 1.187 80 C CA -0.791 58.247 59.018 0.033 0.000 1.665 80 C CB 0.079 27.877 27.740 0.097 0.000 2.253 80 C HN 0.449 nan 8.230 nan 0.000 0.497 81 V N 4.669 124.577 119.914 -0.010 0.000 2.547 81 V HA 0.733 4.854 4.120 0.003 0.000 0.299 81 V C -0.230 175.943 176.094 0.131 0.000 1.040 81 V CA -0.483 61.809 62.300 -0.013 0.000 0.913 81 V CB 1.226 32.994 31.823 -0.091 0.000 0.992 81 V HN 0.752 nan 8.190 nan 0.000 0.449 82 F N 1.115 121.105 119.950 0.066 0.000 2.599 82 F HA 0.948 5.476 4.527 0.002 0.000 0.311 82 F C -0.103 175.744 175.800 0.079 0.000 1.076 82 F CA -1.433 56.628 58.000 0.101 0.000 0.937 82 F CB 1.415 40.551 39.000 0.226 0.000 1.282 82 F HN 0.626 nan 8.300 nan 0.000 0.460 83 A N 2.369 125.298 122.820 0.181 0.000 2.328 83 A HA 0.529 4.851 4.320 0.003 0.000 0.284 83 A C 0.689 178.370 177.584 0.162 0.000 1.160 83 A CA -0.468 51.604 52.037 0.057 0.000 0.818 83 A CB -0.069 18.978 19.000 0.078 0.000 1.087 83 A HN 1.038 nan 8.150 nan 0.000 0.504 84 I N 0.698 121.279 120.570 0.018 0.000 3.241 84 I HA -0.054 4.117 4.170 0.003 0.000 0.280 84 I C 0.785 176.945 176.117 0.072 0.000 1.320 84 I CA 0.809 62.159 61.300 0.084 0.000 1.413 84 I CB -0.765 37.235 38.000 0.000 0.000 1.060 84 I HN 0.529 nan 8.210 nan 0.000 0.500 85 N N 1.294 120.035 118.700 0.068 0.000 2.389 85 N HA 0.146 4.887 4.740 0.003 0.000 0.260 85 N C -0.650 174.905 175.510 0.075 0.000 1.191 85 N CA -0.269 52.813 53.050 0.053 0.000 0.885 85 N CB -0.441 38.067 38.487 0.034 0.000 1.162 85 N HN 0.550 nan 8.380 nan 0.000 0.512 86 N N -0.349 118.417 118.700 0.111 0.000 2.839 86 N HA 0.020 4.762 4.740 0.003 0.000 0.230 86 N C 0.389 175.990 175.510 0.152 0.000 1.388 86 N CA -0.049 53.077 53.050 0.126 0.000 0.747 86 N CB 0.625 39.200 38.487 0.145 0.000 1.411 86 N HN 0.115 nan 8.380 nan 0.000 0.556 87 T N -1.040 113.576 114.554 0.104 0.000 2.849 87 T HA -0.234 4.118 4.350 0.003 0.000 0.270 87 T C 1.633 176.422 174.700 0.148 0.000 1.066 87 T CA 1.057 63.223 62.100 0.109 0.000 1.130 87 T CB -0.021 68.889 68.868 0.070 0.000 0.864 87 T HN 0.410 nan 8.240 nan 0.000 0.481 88 K N 1.524 121.999 120.400 0.124 0.000 2.097 88 K HA -0.091 4.230 4.320 0.003 0.000 0.205 88 K C 2.616 179.300 176.600 0.141 0.000 1.050 88 K CA 1.425 57.780 56.287 0.113 0.000 0.938 88 K CB -0.231 32.326 32.500 0.095 0.000 0.718 88 K HN 0.545 nan 8.250 nan 0.000 0.442 89 S N -0.132 115.678 115.700 0.183 0.000 2.428 89 S HA -0.119 4.353 4.470 0.003 0.000 0.230 89 S C 1.827 176.572 174.600 0.242 0.000 1.014 89 S CA 0.387 58.722 58.200 0.225 0.000 0.957 89 S CB -0.492 62.862 63.200 0.256 0.000 0.784 89 S HN 0.352 nan 8.310 nan 0.000 0.499 90 F N 2.655 122.570 119.950 -0.059 0.000 2.113 90 F HA 0.103 4.632 4.527 0.003 0.000 0.297 90 F C 2.234 177.914 175.800 -0.200 0.000 1.103 90 F CA 1.488 59.217 58.000 -0.452 0.000 1.248 90 F CB -0.542 38.105 39.000 -0.588 0.000 0.999 90 F HN 0.214 nan 8.300 nan 0.000 0.475 91 E N -0.478 119.702 120.200 -0.034 0.000 2.418 91 E HA -0.151 4.200 4.350 0.003 0.000 0.197 91 E C 1.361 177.956 176.600 -0.008 0.000 1.026 91 E CA 0.801 57.148 56.400 -0.088 0.000 0.862 91 E CB -0.081 29.617 29.700 -0.003 0.000 0.799 91 E HN 0.377 nan 8.360 nan 0.000 0.518 92 D N 0.223 120.668 120.400 0.075 0.000 2.317 92 D HA -0.063 4.579 4.640 0.003 0.000 0.211 92 D C 1.653 178.110 176.300 0.261 0.000 0.966 92 D CA 0.298 54.405 54.000 0.178 0.000 0.876 92 D CB 0.173 41.145 40.800 0.287 0.000 0.927 92 D HN 0.119 nan 8.370 nan 0.000 0.519 93 I N 0.658 121.318 120.570 0.149 0.000 2.179 93 I HA -0.255 3.917 4.170 0.003 0.000 0.242 93 I C 2.265 178.488 176.117 0.177 0.000 1.088 93 I CA 1.270 62.679 61.300 0.181 0.000 1.357 93 I CB -1.110 36.919 38.000 0.047 0.000 1.051 93 I HN 0.153 nan 8.210 nan 0.000 0.409 94 H N 0.918 120.008 119.070 0.034 0.000 2.426 94 H HA -0.239 4.318 4.556 0.002 0.000 0.298 94 H C 2.234 177.544 175.328 -0.030 0.000 1.107 94 H CA 2.072 58.134 56.048 0.023 0.000 1.298 94 H CB 0.101 29.867 29.762 0.007 0.000 1.377 94 H HN 0.315 nan 8.280 nan 0.000 0.519 95 Q N -0.840 118.982 119.800 0.038 0.000 2.084 95 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 95 Q C 1.822 177.680 176.000 -0.236 0.000 0.978 95 Q CA 2.027 57.761 55.803 -0.114 0.000 0.844 95 Q CB -0.210 28.443 28.738 -0.141 0.000 0.898 95 Q HN 0.622 nan 8.270 nan 0.000 0.426 96 Y N -0.423 119.809 120.300 -0.112 0.000 2.220 96 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 96 Y C 2.398 178.149 175.900 -0.248 0.000 1.129 96 Y CA 1.339 59.357 58.100 -0.136 0.000 1.161 96 Y CB -0.185 38.236 38.460 -0.065 0.000 0.997 96 Y HN 0.022 nan 8.280 nan 0.000 0.522 97 R N 0.767 121.176 120.500 -0.151 0.000 2.127 97 R HA -0.169 4.172 4.340 0.003 0.000 0.238 97 R C 1.790 177.866 176.300 -0.373 0.000 1.134 97 R CA 1.736 57.625 56.100 -0.352 0.000 0.975 97 R CB -0.165 29.762 30.300 -0.621 0.000 0.865 97 R HN 0.173 nan 8.270 nan 0.000 0.447 98 E N 0.412 120.379 120.200 -0.388 0.000 2.046 98 E HA -0.209 4.143 4.350 0.003 0.000 0.190 98 E C 1.878 178.335 176.600 -0.239 0.000 0.982 98 E CA 1.297 57.495 56.400 -0.336 0.000 0.800 98 E CB -0.354 29.132 29.700 -0.357 0.000 0.756 98 E HN 0.553 nan 8.360 nan 0.000 0.449 99 Q N 0.466 120.127 119.800 -0.232 0.000 2.135 99 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 99 Q C 2.211 178.085 176.000 -0.209 0.000 0.981 99 Q CA 1.305 56.985 55.803 -0.204 0.000 0.856 99 Q CB -0.103 28.505 28.738 -0.216 0.000 0.902 99 Q HN 0.232 nan 8.270 nan 0.000 0.425 100 I N 0.227 120.640 120.570 -0.262 0.000 2.202 100 I HA -0.263 3.909 4.170 0.003 0.000 0.242 100 I C 2.147 178.122 176.117 -0.236 0.000 1.091 100 I CA 1.238 62.332 61.300 -0.344 0.000 1.368 100 I CB -0.170 37.475 38.000 -0.592 0.000 1.058 100 I HN 0.117 nan 8.210 nan 0.000 0.410 101 K N 0.179 120.455 120.400 -0.207 0.000 2.152 101 K HA -0.172 4.149 4.320 0.003 0.000 0.206 101 K C 2.250 178.790 176.600 -0.101 0.000 1.048 101 K CA 0.848 57.054 56.287 -0.135 0.000 0.933 101 K CB -0.160 32.255 32.500 -0.141 0.000 0.721 101 K HN 0.154 nan 8.250 nan 0.000 0.447 102 R N 1.037 121.465 120.500 -0.120 0.000 2.147 102 R HA -0.157 4.184 4.340 0.003 0.000 0.225 102 R C 2.390 178.645 176.300 -0.074 0.000 1.120 102 R CA 2.260 58.303 56.100 -0.095 0.000 0.891 102 R CB -0.933 29.299 30.300 -0.113 0.000 0.822 102 R HN 0.252 nan 8.270 nan 0.000 0.433 103 V N -0.266 119.597 119.914 -0.085 0.000 2.594 103 V HA -0.149 3.973 4.120 0.003 0.000 0.253 103 V C 2.097 178.175 176.094 -0.027 0.000 1.069 103 V CA 2.234 64.498 62.300 -0.060 0.000 1.082 103 V CB -0.434 31.344 31.823 -0.076 0.000 0.680 103 V HN 0.189 nan 8.190 nan 0.000 0.469 104 K N -0.395 119.988 120.400 -0.028 0.000 2.361 104 K HA 0.072 4.394 4.320 0.003 0.000 0.196 104 K C 1.123 177.731 176.600 0.015 0.000 1.039 104 K CA 1.096 57.391 56.287 0.013 0.000 1.001 104 K CB -0.144 32.369 32.500 0.021 0.000 0.795 104 K HN 0.568 nan 8.250 nan 0.000 0.495 105 D N -1.491 118.906 120.400 -0.005 0.000 2.876 105 D HA -0.147 4.495 4.640 0.003 0.000 0.196 105 D C -1.178 175.130 176.300 0.012 0.000 1.014 105 D CA 1.318 55.319 54.000 0.002 0.000 1.012 105 D CB -1.385 39.422 40.800 0.013 0.000 1.080 105 D HN 0.306 nan 8.370 nan 0.000 0.438 106 S N -1.268 114.442 115.700 0.017 0.000 2.548 106 S HA 0.538 5.009 4.470 0.003 0.000 0.286 106 S C 0.592 175.203 174.600 0.019 0.000 1.098 106 S CA -0.594 57.629 58.200 0.037 0.000 0.930 106 S CB 2.328 65.581 63.200 0.089 0.000 1.070 106 S HN -0.072 nan 8.310 nan 0.000 0.480 107 D N 1.355 121.767 120.400 0.021 0.000 2.183 107 D HA 0.012 4.654 4.640 0.003 0.000 0.203 107 D C -0.543 175.771 176.300 0.022 0.000 0.969 107 D CA 1.368 55.371 54.000 0.005 0.000 0.842 107 D CB 0.022 40.829 40.800 0.010 0.000 0.957 107 D HN 0.647 nan 8.370 nan 0.000 0.484 108 D N 0.078 120.522 120.400 0.073 0.000 2.441 108 D HA 0.266 4.908 4.640 0.003 0.000 0.231 108 D C -0.767 175.670 176.300 0.228 0.000 1.073 108 D CA -0.250 53.822 54.000 0.120 0.000 0.850 108 D CB 2.134 43.000 40.800 0.110 0.000 1.062 108 D HN -0.273 nan 8.370 nan 0.000 0.524 109 V N 3.858 123.860 119.914 0.147 0.000 2.513 109 V HA 0.469 4.591 4.120 0.003 0.000 0.299 109 V C -2.106 174.067 176.094 0.131 0.000 1.035 109 V CA -2.131 60.236 62.300 0.111 0.000 0.889 109 V CB 1.734 33.616 31.823 0.098 0.000 0.988 109 V HN 0.411 nan 8.190 nan 0.000 0.440 110 P HA 0.247 nan 4.420 nan 0.000 0.262 110 P C -0.586 176.811 177.300 0.162 0.000 1.182 110 P CA 0.456 63.621 63.100 0.109 0.000 0.761 110 P CB 0.281 31.997 31.700 0.027 0.000 0.795 111 M N 1.797 121.484 119.600 0.146 0.000 2.534 111 M HA 0.369 4.851 4.480 0.003 0.000 0.280 111 M C -1.607 174.765 176.300 0.119 0.000 1.217 111 M CA -0.865 54.531 55.300 0.160 0.000 0.893 111 M CB 2.740 35.426 32.600 0.144 0.000 1.730 111 M HN -0.116 nan 8.290 nan 0.000 0.483 112 V N 2.716 122.690 119.914 0.099 0.000 2.577 112 V HA 0.440 4.562 4.120 0.003 0.000 0.303 112 V C -1.119 175.039 176.094 0.107 0.000 1.042 112 V CA -0.788 61.556 62.300 0.074 0.000 0.872 112 V CB 2.020 33.835 31.823 -0.014 0.000 0.998 112 V HN 0.659 nan 8.190 nan 0.000 0.423 113 L N 6.670 128.008 121.223 0.191 0.000 2.319 113 L HA 0.601 4.942 4.340 0.003 0.000 0.280 113 L C -0.394 176.578 176.870 0.170 0.000 1.099 113 L CA 0.423 55.443 54.840 0.300 0.000 0.828 113 L CB 1.304 43.656 42.059 0.489 0.000 1.150 113 L HN 0.454 nan 8.230 nan 0.000 0.442 114 V N 4.961 124.920 119.914 0.075 0.000 2.447 114 V HA 0.485 4.606 4.120 0.003 0.000 0.292 114 V C 0.521 176.358 176.094 -0.428 0.000 1.021 114 V CA -0.452 61.724 62.300 -0.207 0.000 0.850 114 V CB 1.451 33.148 31.823 -0.211 0.000 1.005 114 V HN 0.892 nan 8.190 nan 0.000 0.426 115 G N 3.243 111.672 108.800 -0.618 0.000 3.058 115 G HA2 0.265 4.226 3.960 0.003 0.000 0.316 115 G HA3 0.265 4.226 3.960 0.003 0.000 0.316 115 G C -0.118 174.457 174.900 -0.541 0.000 0.951 115 G CA -0.304 44.250 45.100 -0.911 0.000 1.535 115 G HN 0.633 nan 8.290 nan 0.000 0.500 116 N N 1.078 119.503 118.700 -0.459 0.000 2.445 116 N HA 0.272 5.014 4.740 0.003 0.000 0.264 116 N C 0.718 176.113 175.510 -0.192 0.000 1.227 116 N CA -0.253 52.637 53.050 -0.267 0.000 0.963 116 N CB 0.374 38.744 38.487 -0.196 0.000 1.188 116 N HN 0.431 nan 8.380 nan 0.000 0.491 117 K N 0.072 120.383 120.400 -0.148 0.000 3.338 117 K HA -0.153 4.168 4.320 0.003 0.000 0.281 117 K C 0.711 177.247 176.600 -0.108 0.000 1.286 117 K CA 0.728 56.948 56.287 -0.111 0.000 0.824 117 K CB -2.576 29.887 32.500 -0.062 0.000 1.480 117 K HN 0.725 nan 8.250 nan 0.000 0.522 118 C N -0.485 118.739 119.300 -0.127 0.000 2.472 118 C HA -0.029 4.433 4.460 0.003 0.000 0.278 118 C C 2.161 177.097 174.990 -0.089 0.000 1.447 118 C CA 0.711 59.667 59.018 -0.103 0.000 1.773 118 C CB -0.532 27.140 27.740 -0.113 0.000 1.793 118 C HN 0.590 nan 8.230 nan 0.000 0.544 119 D N 2.254 122.589 120.400 -0.108 0.000 2.309 119 D HA -0.112 4.530 4.640 0.003 0.000 0.212 119 D C 0.769 177.025 176.300 -0.072 0.000 0.968 119 D CA 0.837 54.777 54.000 -0.100 0.000 0.882 119 D CB -0.393 40.324 40.800 -0.139 0.000 0.918 119 D HN 0.647 nan 8.370 nan 0.000 0.503 120 L N -2.959 118.227 121.223 -0.061 0.000 2.375 120 L HA 0.682 5.023 4.340 0.003 0.000 0.268 120 L C 1.009 177.863 176.870 -0.026 0.000 1.058 120 L CA -0.848 53.969 54.840 -0.037 0.000 0.803 120 L CB 1.298 43.342 42.059 -0.026 0.000 1.212 120 L HN -0.205 nan 8.230 nan 0.000 0.451 121 A N 1.458 124.268 122.820 -0.017 0.000 2.238 121 A HA 0.559 4.881 4.320 0.003 0.000 0.210 121 A C 1.513 179.093 177.584 -0.006 0.000 1.179 121 A CA 0.532 52.562 52.037 -0.013 0.000 0.827 121 A CB -0.566 18.427 19.000 -0.011 0.000 0.856 121 A HN 0.993 nan 8.150 nan 0.000 0.488 122 A N 1.215 124.034 122.820 -0.002 0.000 2.840 122 A HA 0.323 4.645 4.320 0.003 0.000 0.269 122 A C 0.772 178.360 177.584 0.006 0.000 1.439 122 A CA -0.552 51.488 52.037 0.004 0.000 1.083 122 A CB -0.833 18.174 19.000 0.011 0.000 1.019 122 A HN 0.582 nan 8.150 nan 0.000 0.607 123 R N -0.071 120.428 120.500 -0.000 0.000 2.316 123 R HA 0.257 4.598 4.340 0.003 0.000 0.314 123 R C 0.377 176.675 176.300 -0.003 0.000 1.069 123 R CA 0.674 56.774 56.100 0.001 0.000 0.959 123 R CB 0.067 30.363 30.300 -0.006 0.000 0.987 123 R HN 0.209 nan 8.270 nan 0.000 0.446 124 T N -0.735 113.820 114.554 0.002 0.000 3.014 124 T HA 0.104 4.455 4.350 0.003 0.000 0.250 124 T C 0.598 175.270 174.700 -0.047 0.000 1.060 124 T CA -0.231 61.863 62.100 -0.010 0.000 1.040 124 T CB 0.457 69.330 68.868 0.009 0.000 0.971 124 T HN 0.285 nan 8.240 nan 0.000 0.497 125 V N 2.735 122.609 119.914 -0.066 0.000 2.348 125 V HA 0.436 4.558 4.120 0.003 0.000 0.270 125 V C 0.028 176.032 176.094 -0.150 0.000 1.037 125 V CA -0.843 61.335 62.300 -0.203 0.000 0.872 125 V CB 0.942 32.581 31.823 -0.306 0.000 1.002 125 V HN 0.283 nan 8.190 nan 0.000 0.464 126 E N 2.633 122.735 120.200 -0.163 0.000 2.390 126 E HA 0.143 4.494 4.350 0.003 0.000 0.261 126 E C 1.345 177.872 176.600 -0.122 0.000 1.076 126 E CA 0.522 56.859 56.400 -0.104 0.000 0.905 126 E CB 1.393 31.044 29.700 -0.083 0.000 0.984 126 E HN 0.609 nan 8.360 nan 0.000 0.427 127 S N 3.102 118.772 115.700 -0.050 0.000 2.356 127 S HA -0.157 4.315 4.470 0.003 0.000 0.223 127 S C 1.817 176.338 174.600 -0.132 0.000 1.032 127 S CA 1.530 59.717 58.200 -0.022 0.000 1.005 127 S CB -0.016 63.228 63.200 0.073 0.000 0.867 127 S HN 0.523 nan 8.310 nan 0.000 0.449 128 R N 0.456 120.902 120.500 -0.090 0.000 2.115 128 R HA -0.025 4.317 4.340 0.003 0.000 0.226 128 R C 2.667 178.896 176.300 -0.119 0.000 1.100 128 R CA 1.303 57.349 56.100 -0.090 0.000 0.980 128 R CB -0.342 29.929 30.300 -0.048 0.000 0.875 128 R HN 0.656 nan 8.270 nan 0.000 0.445 129 Q N -0.078 119.648 119.800 -0.123 0.000 2.096 129 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 129 Q C 1.681 177.641 176.000 -0.066 0.000 0.982 129 Q CA 1.867 57.615 55.803 -0.092 0.000 0.850 129 Q CB -0.063 28.603 28.738 -0.120 0.000 0.901 129 Q HN 0.386 nan 8.270 nan 0.000 0.422 130 A N 0.254 122.919 122.820 -0.258 0.000 1.970 130 A HA -0.166 4.156 4.320 0.003 0.000 0.216 130 A C 1.912 179.196 177.584 -0.500 0.000 1.170 130 A CA 1.305 53.163 52.037 -0.298 0.000 0.645 130 A CB -0.416 18.234 19.000 -0.582 0.000 0.816 130 A HN 0.461 nan 8.150 nan 0.000 0.447 131 Q N 0.124 119.624 119.800 -0.501 0.000 2.291 131 Q HA -0.127 4.214 4.340 0.003 0.000 0.205 131 Q C 0.779 176.699 176.000 -0.134 0.000 0.970 131 Q CA 1.759 57.399 55.803 -0.272 0.000 0.876 131 Q CB -0.168 28.498 28.738 -0.121 0.000 0.935 131 Q HN 0.567 nan 8.270 nan 0.000 0.455 132 D N -0.968 119.356 120.400 -0.126 0.000 2.240 132 D HA -0.053 4.588 4.640 0.003 0.000 0.206 132 D C 1.448 177.652 176.300 -0.160 0.000 0.963 132 D CA 0.237 54.176 54.000 -0.101 0.000 0.863 132 D CB 0.003 40.760 40.800 -0.072 0.000 0.973 132 D HN 0.233 nan 8.370 nan 0.000 0.501 133 L N 1.226 122.337 121.223 -0.186 0.000 2.017 133 L HA -0.057 4.284 4.340 0.003 0.000 0.208 133 L C 2.078 178.634 176.870 -0.525 0.000 1.073 133 L CA 1.728 56.317 54.840 -0.418 0.000 0.745 133 L CB -0.926 40.911 42.059 -0.370 0.000 0.894 133 L HN -0.022 nan 8.230 nan 0.000 0.432 134 A N -0.536 122.160 122.820 -0.207 0.000 1.902 134 A HA -0.255 4.066 4.320 0.003 0.000 0.217 134 A C 2.533 180.111 177.584 -0.011 0.000 1.181 134 A CA 1.833 53.858 52.037 -0.021 0.000 0.623 134 A CB -0.633 18.453 19.000 0.144 0.000 0.818 134 A HN 0.502 nan 8.150 nan 0.000 0.443 135 R N 0.327 120.802 120.500 -0.041 0.000 2.092 135 R HA -0.123 4.218 4.340 0.003 0.000 0.231 135 R C 2.390 178.685 176.300 -0.008 0.000 1.119 135 R CA 1.967 58.064 56.100 -0.004 0.000 0.970 135 R CB -0.330 29.963 30.300 -0.012 0.000 0.864 135 R HN 0.611 nan 8.270 nan 0.000 0.440 136 S N -0.713 114.936 115.700 -0.086 0.000 2.447 136 S HA -0.117 4.355 4.470 0.003 0.000 0.233 136 S C 1.410 176.077 174.600 0.110 0.000 1.006 136 S CA 0.554 58.730 58.200 -0.041 0.000 0.957 136 S CB -0.271 62.861 63.200 -0.113 0.000 0.773 136 S HN 0.411 nan 8.310 nan 0.000 0.507 137 Y N 1.890 122.210 120.300 0.034 0.000 2.519 137 Y HA 0.352 4.902 4.550 -0.001 0.000 0.287 137 Y C 2.034 177.961 175.900 0.046 0.000 1.128 137 Y CA -0.852 57.270 58.100 0.038 0.000 1.282 137 Y CB -1.090 37.396 38.460 0.043 0.000 1.027 137 Y HN 0.419 nan 8.280 nan 0.000 0.551 138 G N 1.649 110.558 108.800 0.182 0.000 2.295 138 G HA2 -0.266 3.695 3.960 0.003 0.000 0.287 138 G HA3 -0.266 3.695 3.960 0.003 0.000 0.287 138 G C 0.083 175.072 174.900 0.147 0.000 1.055 138 G CA 0.598 45.776 45.100 0.131 0.000 0.922 138 G HN 0.505 nan 8.290 nan 0.000 0.503 139 I N -3.705 116.970 120.570 0.175 0.000 3.042 139 I HA 0.836 5.008 4.170 0.003 0.000 0.310 139 I C -2.666 173.549 176.117 0.163 0.000 1.117 139 I CA -3.485 57.919 61.300 0.174 0.000 1.003 139 I CB 2.015 40.147 38.000 0.220 0.000 1.228 139 I HN -0.132 nan 8.210 nan 0.000 0.443 140 P HA 0.164 nan 4.420 nan 0.000 0.275 140 P C -1.665 175.751 177.300 0.194 0.000 1.227 140 P CA 0.214 63.395 63.100 0.136 0.000 0.781 140 P CB 0.205 31.953 31.700 0.080 0.000 0.906 141 Y N 4.277 124.616 120.300 0.065 0.000 2.335 141 Y HA 0.538 5.089 4.550 0.002 0.000 0.339 141 Y C -0.676 175.240 175.900 0.026 0.000 0.987 141 Y CA -0.672 57.470 58.100 0.071 0.000 1.140 141 Y CB 0.404 38.915 38.460 0.085 0.000 1.173 141 Y HN 0.218 nan 8.280 nan 0.000 0.486 142 I N 6.415 126.635 120.570 -0.584 0.000 2.478 142 I HA 0.268 4.440 4.170 0.003 0.000 0.287 142 I C -0.739 174.960 176.117 -0.698 0.000 1.042 142 I CA -0.779 60.214 61.300 -0.511 0.000 1.067 142 I CB 1.853 39.694 38.000 -0.264 0.000 1.233 142 I HN 0.513 nan 8.210 nan 0.000 0.431 143 E N 4.723 124.554 120.200 -0.615 0.000 2.283 143 E HA 0.422 4.774 4.350 0.003 0.000 0.278 143 E C -0.325 176.100 176.600 -0.291 0.000 1.027 143 E CA -0.269 55.860 56.400 -0.453 0.000 0.843 143 E CB 1.963 31.487 29.700 -0.294 0.000 1.062 143 E HN 0.669 nan 8.360 nan 0.000 0.401 144 T N -1.013 113.383 114.554 -0.263 0.000 2.864 144 T HA 0.545 4.896 4.350 0.003 0.000 0.289 144 T C -0.419 174.173 174.700 -0.180 0.000 1.082 144 T CA -0.918 61.060 62.100 -0.203 0.000 1.009 144 T CB 1.855 70.606 68.868 -0.196 0.000 1.234 144 T HN 0.214 nan 8.240 nan 0.000 0.526 145 S N -0.564 115.037 115.700 -0.166 0.000 2.673 145 S HA 0.568 5.040 4.470 0.003 0.000 0.256 145 S C 0.982 175.457 174.600 -0.208 0.000 1.141 145 S CA -0.133 57.954 58.200 -0.188 0.000 1.109 145 S CB 0.402 63.489 63.200 -0.189 0.000 1.101 145 S HN 1.156 nan 8.310 nan 0.000 0.471 146 A N 4.467 127.171 122.820 -0.193 0.000 2.125 146 A HA -0.031 4.291 4.320 0.003 0.000 0.219 146 A C 1.949 179.279 177.584 -0.425 0.000 1.156 146 A CA 1.590 53.537 52.037 -0.150 0.000 0.671 146 A CB -0.316 18.711 19.000 0.046 0.000 0.794 146 A HN 0.778 nan 8.150 nan 0.000 0.459 147 K N -0.418 119.496 120.400 -0.810 0.000 2.007 147 K HA -0.108 4.214 4.320 0.003 0.000 0.206 147 K C 1.833 178.149 176.600 -0.472 0.000 1.047 147 K CA 1.801 57.407 56.287 -1.134 0.000 0.937 147 K CB -0.142 31.775 32.500 -0.971 0.000 0.718 147 K HN 0.564 nan 8.250 nan 0.000 0.438 148 T N -2.613 111.756 114.554 -0.307 0.000 3.069 148 T HA 0.187 4.538 4.350 0.003 0.000 0.252 148 T C 0.716 175.336 174.700 -0.134 0.000 1.053 148 T CA -0.033 61.961 62.100 -0.178 0.000 0.964 148 T CB 0.162 68.944 68.868 -0.143 0.000 1.005 148 T HN 0.381 nan 8.240 nan 0.000 0.532 149 R N 0.162 120.575 120.500 -0.145 0.000 4.016 149 R HA -0.171 4.170 4.340 0.003 0.000 0.385 149 R C 0.012 176.249 176.300 -0.105 0.000 1.158 149 R CA 0.754 56.789 56.100 -0.109 0.000 1.117 149 R CB -1.484 28.768 30.300 -0.080 0.000 1.635 149 R HN 0.515 nan 8.270 nan 0.000 0.560 150 Q N 0.160 119.892 119.800 -0.113 0.000 2.263 150 Q HA 0.081 4.422 4.340 0.003 0.000 0.289 150 Q C 1.273 177.201 176.000 -0.119 0.000 1.061 150 Q CA 1.900 57.639 55.803 -0.106 0.000 0.927 150 Q CB 0.573 29.248 28.738 -0.106 0.000 1.154 150 Q HN 0.519 nan 8.270 nan 0.000 0.378 151 G N 2.709 111.441 108.800 -0.114 0.000 2.245 151 G HA2 -0.344 3.617 3.960 0.003 0.000 0.264 151 G HA3 -0.344 3.617 3.960 0.003 0.000 0.264 151 G C 0.903 175.724 174.900 -0.132 0.000 0.985 151 G CA 0.462 45.484 45.100 -0.130 0.000 0.625 151 G HN 0.539 nan 8.290 nan 0.000 0.536 152 V N 0.662 120.507 119.914 -0.114 0.000 2.252 152 V HA -0.222 3.899 4.120 0.003 0.000 0.249 152 V C 2.610 178.657 176.094 -0.078 0.000 1.056 152 V CA 3.017 65.273 62.300 -0.072 0.000 1.022 152 V CB -0.466 31.317 31.823 -0.066 0.000 0.641 152 V HN 0.659 nan 8.190 nan 0.000 0.445 153 E N -0.839 119.233 120.200 -0.214 0.000 2.112 153 E HA -0.187 4.165 4.350 0.003 0.000 0.190 153 E C 2.008 178.315 176.600 -0.489 0.000 0.979 153 E CA 0.866 56.956 56.400 -0.517 0.000 0.814 153 E CB -0.213 29.135 29.700 -0.587 0.000 0.762 153 E HN 0.525 nan 8.360 nan 0.000 0.460 154 D N 0.926 121.185 120.400 -0.234 0.000 2.126 154 D HA -0.205 4.436 4.640 0.003 0.000 0.190 154 D C 1.888 178.127 176.300 -0.102 0.000 1.001 154 D CA 1.721 55.647 54.000 -0.123 0.000 0.841 154 D CB -0.108 40.632 40.800 -0.099 0.000 0.949 154 D HN 0.164 nan 8.370 nan 0.000 0.446 155 A N -0.787 121.954 122.820 -0.132 0.000 1.898 155 A HA -0.102 4.219 4.320 0.003 0.000 0.216 155 A C 2.215 179.707 177.584 -0.152 0.000 1.181 155 A CA 0.874 52.813 52.037 -0.162 0.000 0.620 155 A CB -0.901 17.954 19.000 -0.242 0.000 0.819 155 A HN 0.231 nan 8.150 nan 0.000 0.442 156 F N -1.626 118.230 119.950 -0.157 0.000 2.206 156 F HA -0.080 4.449 4.527 0.003 0.000 0.298 156 F C 2.165 177.999 175.800 0.056 0.000 1.090 156 F CA 1.181 59.127 58.000 -0.090 0.000 1.323 156 F CB -0.286 38.629 39.000 -0.142 0.000 1.028 156 F HN 0.264 nan 8.300 nan 0.000 0.492 157 Y N -0.569 119.788 120.300 0.095 0.000 2.286 157 Y HA -0.067 4.484 4.550 0.002 0.000 0.293 157 Y C 2.640 178.517 175.900 -0.038 0.000 1.124 157 Y CA 0.829 58.930 58.100 0.002 0.000 1.178 157 Y CB -1.657 36.800 38.460 -0.004 0.000 1.010 157 Y HN -0.062 nan 8.280 nan 0.000 0.536 158 T N 0.920 115.549 114.554 0.125 0.000 2.833 158 T HA -0.143 4.209 4.350 0.003 0.000 0.269 158 T C 2.057 176.771 174.700 0.023 0.000 1.054 158 T CA 1.076 63.208 62.100 0.053 0.000 1.135 158 T CB -0.507 68.375 68.868 0.023 0.000 0.869 158 T HN 0.145 nan 8.240 nan 0.000 0.466 159 L N 1.065 122.296 121.223 0.013 0.000 2.056 159 L HA 0.045 4.387 4.340 0.003 0.000 0.207 159 L C 2.409 179.249 176.870 -0.049 0.000 1.078 159 L CA 1.393 56.228 54.840 -0.008 0.000 0.749 159 L CB -0.735 41.309 42.059 -0.026 0.000 0.901 159 L HN 0.038 nan 8.230 nan 0.000 0.433 160 V N -0.241 119.613 119.914 -0.100 0.000 2.392 160 V HA -0.314 3.808 4.120 0.003 0.000 0.249 160 V C 2.823 178.755 176.094 -0.270 0.000 1.059 160 V CA 1.993 64.082 62.300 -0.353 0.000 1.051 160 V CB -0.623 30.909 31.823 -0.485 0.000 0.658 160 V HN 0.442 nan 8.190 nan 0.000 0.455 161 R N -0.343 120.089 120.500 -0.114 0.000 2.092 161 R HA -0.105 4.237 4.340 0.003 0.000 0.231 161 R C 2.348 178.648 176.300 -0.000 0.000 1.119 161 R CA 1.182 57.255 56.100 -0.045 0.000 0.970 161 R CB -0.248 30.050 30.300 -0.004 0.000 0.864 161 R HN 0.499 nan 8.270 nan 0.000 0.440 162 E N 0.321 120.528 120.200 0.012 0.000 2.017 162 E HA -0.183 4.169 4.350 0.003 0.000 0.193 162 E C 2.011 178.665 176.600 0.090 0.000 0.997 162 E CA 1.442 57.876 56.400 0.058 0.000 0.804 162 E CB -0.236 29.501 29.700 0.062 0.000 0.757 162 E HN 0.366 nan 8.360 nan 0.000 0.448 163 I N 1.168 121.772 120.570 0.057 0.000 2.399 163 I HA -0.313 3.859 4.170 0.003 0.000 0.254 163 I C 2.541 178.752 176.117 0.157 0.000 1.146 163 I CA 1.045 62.403 61.300 0.096 0.000 1.412 163 I CB -0.310 37.749 38.000 0.099 0.000 1.076 163 I HN 0.041 nan 8.210 nan 0.000 0.432 164 R N 0.633 121.204 120.500 0.120 0.000 2.061 164 R HA -0.166 4.176 4.340 0.003 0.000 0.230 164 R C 2.011 178.385 176.300 0.124 0.000 1.140 164 R CA 1.326 57.507 56.100 0.135 0.000 0.940 164 R CB -0.512 29.842 30.300 0.089 0.000 0.839 164 R HN 0.341 nan 8.270 nan 0.000 0.429 165 Q N -0.055 119.808 119.800 0.106 0.000 2.466 165 Q HA -0.017 4.325 4.340 0.003 0.000 0.210 165 Q C 0.412 176.467 176.000 0.093 0.000 0.961 165 Q CA 0.402 56.255 55.803 0.083 0.000 0.953 165 Q CB -0.075 28.698 28.738 0.058 0.000 1.011 165 Q HN 0.264 nan 8.270 nan 0.000 0.516 166 H N 0.000 119.103 119.070 0.055 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.081 56.048 0.054 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496