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 3dld_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRDIIRMGD KRLLRVAPQV TNLGSAELHA LVSDMFETMG AAHGVGLAAP DATA SEQUENCE QIAVDLQLMV FGFEASERYP EAPAVPLTAL ANAQIEPLSD EMENGWEGCL DATA SEQUENCE SIPGLRAVIP RYRYIRYRGF APDGSPIERE AEGFHARVVQ HEYDHLVGRL DATA SEQUENCE YPSRIENFDT FGFDDVLSYD 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 5.633 126.219 120.570 0.027 0.000 2.517 2 I HA 0.171 4.633 4.170 0.486 0.000 0.285 2 I C 0.457 176.587 176.117 0.022 0.000 1.106 2 I CA -0.198 61.118 61.300 0.027 0.000 1.402 2 I CB 0.305 38.321 38.000 0.027 0.000 1.399 2 I HN 0.515 nan 8.210 nan 0.000 0.535 3 R N 4.753 125.265 120.500 0.019 0.000 2.500 3 R HA 0.279 4.911 4.340 0.486 0.000 0.277 3 R C -0.625 175.683 176.300 0.014 0.000 1.026 3 R CA -0.895 55.212 56.100 0.013 0.000 1.058 3 R CB 0.590 30.893 30.300 0.005 0.000 1.078 3 R HN 0.462 nan 8.270 nan 0.000 0.509 4 D N 2.060 122.467 120.400 0.012 0.000 2.425 4 D HA 0.075 5.006 4.640 0.486 0.000 0.247 4 D C 0.328 176.633 176.300 0.009 0.000 1.147 4 D CA 0.321 54.329 54.000 0.014 0.000 0.879 4 D CB 0.843 41.651 40.800 0.012 0.000 1.179 4 D HN 0.275 nan 8.370 nan 0.000 0.456 5 I N 3.866 124.445 120.570 0.015 0.000 2.379 5 I HA 0.102 4.563 4.170 0.486 0.000 0.290 5 I C 0.979 177.104 176.117 0.013 0.000 1.063 5 I CA -0.539 60.767 61.300 0.010 0.000 1.351 5 I CB 0.417 38.432 38.000 0.026 0.000 1.410 5 I HN 0.184 nan 8.210 nan 0.000 0.505 6 I N 4.457 125.028 120.570 0.001 0.000 2.638 6 I HA 0.422 4.883 4.170 0.486 0.000 0.286 6 I C -0.003 176.125 176.117 0.019 0.000 1.088 6 I CA -0.525 60.780 61.300 0.008 0.000 1.397 6 I CB 0.578 38.577 38.000 -0.001 0.000 1.414 6 I HN 0.549 nan 8.210 nan 0.000 0.566 7 R N 4.720 125.237 120.500 0.027 0.000 2.573 7 R HA 0.470 5.101 4.340 0.486 0.000 0.272 7 R C -0.180 176.141 176.300 0.034 0.000 1.009 7 R CA -1.061 55.063 56.100 0.040 0.000 1.059 7 R CB 1.461 31.789 30.300 0.045 0.000 1.112 7 R HN 0.715 nan 8.270 nan 0.000 0.517 8 M N 1.348 120.971 119.600 0.038 0.000 2.261 8 M HA -0.026 4.745 4.480 0.486 0.000 0.350 8 M C 0.616 176.926 176.300 0.017 0.000 1.343 8 M CA 2.174 57.487 55.300 0.021 0.000 1.003 8 M CB 0.231 32.833 32.600 0.004 0.000 1.848 8 M HN 0.970 nan 8.290 nan 0.000 0.456 9 G N 3.019 111.824 108.800 0.008 0.000 2.278 9 G HA2 -0.202 4.049 3.960 0.486 0.000 0.210 9 G HA3 -0.202 4.049 3.960 0.486 0.000 0.210 9 G C -0.179 174.725 174.900 0.007 0.000 1.000 9 G CA 0.032 45.138 45.100 0.008 0.000 0.635 9 G HN 0.745 nan 8.290 nan 0.000 0.495 10 D N 1.175 121.580 120.400 0.009 0.000 2.343 10 D HA 0.308 5.239 4.640 0.486 0.000 0.255 10 D C 1.485 177.786 176.300 0.001 0.000 1.187 10 D CA -0.116 53.887 54.000 0.006 0.000 0.875 10 D CB 0.872 41.675 40.800 0.006 0.000 1.136 10 D HN 0.316 nan 8.370 nan 0.000 0.469 11 K N 2.671 123.071 120.400 -0.001 0.000 2.218 11 K HA -0.163 4.448 4.320 0.486 0.000 0.205 11 K C 1.826 178.422 176.600 -0.006 0.000 1.046 11 K CA 0.997 57.281 56.287 -0.005 0.000 0.933 11 K CB 0.244 32.741 32.500 -0.005 0.000 0.728 11 K HN 0.380 nan 8.250 nan 0.000 0.454 12 R N 0.329 120.826 120.500 -0.005 0.000 2.189 12 R HA -0.053 4.578 4.340 0.486 0.000 0.223 12 R C 1.887 178.182 176.300 -0.009 0.000 1.092 12 R CA 0.793 56.888 56.100 -0.009 0.000 0.989 12 R CB -0.134 30.161 30.300 -0.010 0.000 0.876 12 R HN 0.186 nan 8.270 nan 0.000 0.457 13 L N 0.545 121.768 121.223 -0.001 0.000 2.552 13 L HA -0.028 4.603 4.340 0.486 0.000 0.227 13 L C 1.503 178.378 176.870 0.009 0.000 1.146 13 L CA 0.488 55.338 54.840 0.016 0.000 0.858 13 L CB -0.038 42.043 42.059 0.038 0.000 0.969 13 L HN 0.188 nan 8.230 nan 0.000 0.451 14 L N -0.720 120.498 121.223 -0.008 0.000 2.592 14 L HA 0.126 4.757 4.340 0.486 0.000 0.227 14 L C 0.908 177.763 176.870 -0.025 0.000 1.127 14 L CA -0.028 54.800 54.840 -0.020 0.000 0.884 14 L CB -0.208 41.839 42.059 -0.019 0.000 1.065 14 L HN 0.169 nan 8.230 nan 0.000 0.457 15 R N 0.250 120.736 120.500 -0.023 0.000 2.500 15 R HA 0.314 4.945 4.340 0.486 0.000 0.275 15 R C -0.408 175.869 176.300 -0.038 0.000 1.051 15 R CA -0.425 55.659 56.100 -0.027 0.000 1.088 15 R CB 2.385 32.672 30.300 -0.022 0.000 1.063 15 R HN -0.146 nan 8.270 nan 0.000 0.511 16 V N 2.614 122.505 119.914 -0.038 0.000 2.353 16 V HA 0.379 4.790 4.120 0.486 0.000 0.264 16 V C -0.047 176.024 176.094 -0.038 0.000 1.049 16 V CA -0.346 61.925 62.300 -0.049 0.000 0.896 16 V CB 0.527 32.325 31.823 -0.042 0.000 1.025 16 V HN 0.856 nan 8.190 nan 0.000 0.475 17 A N 9.894 132.687 122.820 -0.044 0.000 2.440 17 A HA 0.673 5.284 4.320 0.486 0.000 0.251 17 A C -2.141 175.432 177.584 -0.018 0.000 1.089 17 A CA -1.059 50.960 52.037 -0.029 0.000 0.779 17 A CB 0.002 18.983 19.000 -0.032 0.000 1.022 17 A HN 0.813 nan 8.150 nan 0.000 0.492 18 P HA 0.145 nan 4.420 nan 0.000 0.276 18 P C -0.489 176.816 177.300 0.009 0.000 1.261 18 P CA -0.387 62.713 63.100 0.000 0.000 0.800 18 P CB 0.494 32.192 31.700 -0.003 0.000 1.066 19 Q N -0.386 119.425 119.800 0.018 0.000 2.474 19 Q HA 0.152 4.783 4.340 0.486 0.000 0.256 19 Q C -0.275 175.732 176.000 0.013 0.000 1.048 19 Q CA -0.257 55.563 55.803 0.028 0.000 0.922 19 Q CB 0.307 29.064 28.738 0.032 0.000 1.288 19 Q HN 0.204 nan 8.270 nan 0.000 0.484 20 V N 2.009 121.935 119.914 0.019 0.000 2.508 20 V HA 0.039 4.450 4.120 0.486 0.000 0.281 20 V C 1.018 177.094 176.094 -0.030 0.000 1.041 20 V CA 0.612 62.910 62.300 -0.003 0.000 1.016 20 V CB 0.890 32.717 31.823 0.007 0.000 0.984 20 V HN 1.031 nan 8.190 nan 0.000 0.478 21 T N 0.002 114.533 114.554 -0.037 0.000 3.200 21 T HA 0.124 4.765 4.350 0.486 0.000 0.284 21 T C 0.522 175.188 174.700 -0.056 0.000 1.009 21 T CA 0.099 62.166 62.100 -0.054 0.000 0.907 21 T CB -0.680 68.164 68.868 -0.040 0.000 1.120 21 T HN 0.786 nan 8.240 nan 0.000 0.534 22 N N 1.105 119.774 118.700 -0.052 0.000 2.480 22 N HA 0.318 5.350 4.740 0.486 0.000 0.281 22 N C -0.152 175.324 175.510 -0.057 0.000 1.381 22 N CA -0.741 52.282 53.050 -0.046 0.000 0.903 22 N CB 0.090 38.559 38.487 -0.030 0.000 1.274 22 N HN 0.215 nan 8.380 nan 0.000 0.505 23 L N 0.584 121.762 121.223 -0.076 0.000 2.581 23 L HA -0.034 4.597 4.340 0.486 0.000 0.299 23 L C 1.604 178.451 176.870 -0.037 0.000 1.261 23 L CA 1.439 56.234 54.840 -0.076 0.000 0.866 23 L CB 0.050 42.047 42.059 -0.104 0.000 1.113 23 L HN 0.669 nan 8.230 nan 0.000 0.514 24 G N 1.339 110.131 108.800 -0.013 0.000 2.220 24 G HA2 -0.339 3.913 3.960 0.486 0.000 0.269 24 G HA3 -0.339 3.913 3.960 0.486 0.000 0.269 24 G C 0.393 175.384 174.900 0.152 0.000 0.977 24 G CA 0.522 45.692 45.100 0.117 0.000 0.634 24 G HN 0.885 nan 8.290 nan 0.000 0.539 25 S N -0.133 115.604 115.700 0.061 0.000 2.592 25 S HA 0.745 5.506 4.470 0.486 0.000 0.271 25 S C 1.640 176.348 174.600 0.179 0.000 1.326 25 S CA 0.425 58.676 58.200 0.086 0.000 1.024 25 S CB 1.841 65.056 63.200 0.025 0.000 0.921 25 S HN 1.635 nan 8.310 nan 0.000 0.527 26 A N 1.770 124.675 122.820 0.142 0.000 1.930 26 A HA -0.003 4.608 4.320 0.486 0.000 0.217 26 A C 1.962 179.615 177.584 0.114 0.000 1.175 26 A CA 1.550 53.674 52.037 0.145 0.000 0.627 26 A CB -1.120 17.925 19.000 0.075 0.000 0.815 26 A HN 0.894 nan 8.150 nan 0.000 0.443 27 E N -0.321 119.918 120.200 0.064 0.000 2.058 27 E HA -0.202 4.439 4.350 0.486 0.000 0.194 27 E C 1.880 178.495 176.600 0.025 0.000 0.997 27 E CA 1.361 57.784 56.400 0.038 0.000 0.801 27 E CB -0.445 29.266 29.700 0.018 0.000 0.746 27 E HN 0.552 nan 8.360 nan 0.000 0.450 28 L N 0.339 121.559 121.223 -0.004 0.000 2.027 28 L HA -0.140 4.492 4.340 0.486 0.000 0.206 28 L C 2.039 178.865 176.870 -0.074 0.000 1.074 28 L CA 1.880 56.680 54.840 -0.067 0.000 0.745 28 L CB -0.508 41.467 42.059 -0.140 0.000 0.898 28 L HN 0.229 nan 8.230 nan 0.000 0.433 29 H N -0.247 118.840 119.070 0.029 0.000 2.352 29 H HA -0.104 4.744 4.556 0.486 0.000 0.299 29 H C 2.116 177.469 175.328 0.042 0.000 1.097 29 H CA 1.527 57.600 56.048 0.042 0.000 1.311 29 H CB -0.342 29.444 29.762 0.041 0.000 1.377 29 H HN 0.554 nan 8.280 nan 0.000 0.504 30 A N 1.306 124.208 122.820 0.136 0.000 1.873 30 A HA -0.124 4.488 4.320 0.486 0.000 0.215 30 A C 2.536 180.158 177.584 0.063 0.000 1.186 30 A CA 1.277 53.368 52.037 0.091 0.000 0.616 30 A CB -0.815 18.223 19.000 0.064 0.000 0.823 30 A HN 0.297 nan 8.150 nan 0.000 0.442 31 L N 0.580 121.824 121.223 0.035 0.000 2.013 31 L HA -0.165 4.466 4.340 0.486 0.000 0.212 31 L C 2.520 179.387 176.870 -0.004 0.000 1.073 31 L CA 2.692 57.537 54.840 0.007 0.000 0.753 31 L CB -0.684 41.367 42.059 -0.013 0.000 0.890 31 L HN 0.417 nan 8.230 nan 0.000 0.432 32 V N -2.364 117.548 119.914 -0.004 0.000 2.427 32 V HA -0.187 4.224 4.120 0.486 0.000 0.248 32 V C 2.478 178.603 176.094 0.052 0.000 1.051 32 V CA 2.034 64.308 62.300 -0.044 0.000 1.048 32 V CB -0.857 30.925 31.823 -0.068 0.000 0.666 32 V HN 0.634 nan 8.190 nan 0.000 0.456 33 S N 0.369 116.157 115.700 0.148 0.000 2.368 33 S HA -0.251 4.510 4.470 0.486 0.000 0.225 33 S C 1.746 176.439 174.600 0.155 0.000 1.030 33 S CA 2.031 60.355 58.200 0.207 0.000 0.999 33 S CB -0.763 62.526 63.200 0.149 0.000 0.844 33 S HN 0.769 nan 8.310 nan 0.000 0.459 34 D N 0.873 121.324 120.400 0.085 0.000 2.178 34 D HA -0.045 4.886 4.640 0.486 0.000 0.201 34 D C 1.963 178.290 176.300 0.045 0.000 0.980 34 D CA 1.047 55.081 54.000 0.058 0.000 0.842 34 D CB -0.287 40.532 40.800 0.031 0.000 0.948 34 D HN 0.477 nan 8.370 nan 0.000 0.472 35 M N -0.766 118.836 119.600 0.003 0.000 2.099 35 M HA -0.118 4.653 4.480 0.486 0.000 0.262 35 M C 1.829 178.113 176.300 -0.027 0.000 1.067 35 M CA 1.038 56.298 55.300 -0.066 0.000 1.124 35 M CB -0.215 32.277 32.600 -0.181 0.000 1.353 35 M HN -0.045 nan 8.290 nan 0.000 0.410 36 F N 0.619 120.578 119.950 0.014 0.000 2.234 36 F HA -0.162 4.656 4.527 0.485 0.000 0.299 36 F C 2.482 178.286 175.800 0.008 0.000 1.087 36 F CA 1.362 59.369 58.000 0.012 0.000 1.340 36 F CB -0.578 38.425 39.000 0.005 0.000 1.031 36 F HN 0.236 nan 8.300 nan 0.000 0.500 37 E N -0.459 119.868 120.200 0.212 0.000 2.046 37 E HA -0.155 4.487 4.350 0.486 0.000 0.190 37 E C 2.074 178.718 176.600 0.074 0.000 0.982 37 E CA 1.647 58.115 56.400 0.113 0.000 0.800 37 E CB -0.035 29.717 29.700 0.086 0.000 0.756 37 E HN 0.251 nan 8.360 nan 0.000 0.449 38 T N 1.296 115.889 114.554 0.065 0.000 2.746 38 T HA -0.193 4.448 4.350 0.486 0.000 0.267 38 T C 1.795 176.525 174.700 0.050 0.000 1.039 38 T CA 1.444 63.571 62.100 0.045 0.000 1.142 38 T CB -0.175 68.711 68.868 0.030 0.000 0.866 38 T HN 0.231 nan 8.240 nan 0.000 0.444 39 M N 0.898 120.540 119.600 0.069 0.000 2.132 39 M HA -0.036 4.735 4.480 0.486 0.000 0.263 39 M C 2.419 178.756 176.300 0.063 0.000 1.065 39 M CA 1.831 57.181 55.300 0.083 0.000 1.122 39 M CB -0.485 32.185 32.600 0.117 0.000 1.365 39 M HN 0.346 nan 8.290 nan 0.000 0.411 40 G N -0.390 108.441 108.800 0.052 0.000 2.418 40 G HA2 -0.154 4.097 3.960 0.486 0.000 0.217 40 G HA3 -0.154 4.097 3.960 0.486 0.000 0.217 40 G C 1.488 176.285 174.900 -0.171 0.000 1.158 40 G CA 0.883 45.957 45.100 -0.043 0.000 0.771 40 G HN 0.619 nan 8.290 nan 0.000 0.545 41 A N 0.901 123.680 122.820 -0.069 0.000 1.933 41 A HA 0.360 4.972 4.320 0.486 0.000 0.218 41 A C 2.553 180.143 177.584 0.010 0.000 1.175 41 A CA 2.030 54.039 52.037 -0.048 0.000 0.628 41 A CB -0.461 18.547 19.000 0.013 0.000 0.814 41 A HN 0.816 nan 8.150 nan 0.000 0.444 42 A N -2.107 120.738 122.820 0.043 0.000 2.251 42 A HA 0.241 4.852 4.320 0.486 0.000 0.209 42 A C 0.604 178.312 177.584 0.206 0.000 1.187 42 A CA 0.400 52.516 52.037 0.131 0.000 0.823 42 A CB -0.640 18.419 19.000 0.098 0.000 0.846 42 A HN 0.623 nan 8.150 nan 0.000 0.486 43 H N -1.583 117.520 119.070 0.055 0.000 2.791 43 H HA -0.174 4.673 4.556 0.484 0.000 0.302 43 H C 0.848 176.213 175.328 0.061 0.000 1.198 43 H CA 0.425 56.502 56.048 0.049 0.000 1.145 43 H CB -1.711 28.063 29.762 0.020 0.000 1.385 43 H HN 0.600 nan 8.280 nan 0.000 0.409 44 G N 0.130 109.011 108.800 0.135 0.000 2.537 44 G HA2 0.391 4.643 3.960 0.486 0.000 0.273 44 G HA3 0.391 4.643 3.960 0.486 0.000 0.273 44 G C 1.245 176.233 174.900 0.147 0.000 1.189 44 G CA -0.001 45.185 45.100 0.143 0.000 0.881 44 G HN 0.247 nan 8.290 nan 0.000 0.535 45 V N -1.582 118.422 119.914 0.150 0.000 3.565 45 V HA 0.593 5.005 4.120 0.486 0.000 0.260 45 V C 0.935 177.189 176.094 0.266 0.000 1.231 45 V CA 0.785 63.194 62.300 0.183 0.000 1.100 45 V CB -0.290 31.575 31.823 0.070 0.000 0.807 45 V HN 1.041 nan 8.190 nan 0.000 0.454 46 G N -0.027 108.887 108.800 0.190 0.000 2.704 46 G HA2 0.663 4.915 3.960 0.486 0.000 0.293 46 G HA3 0.663 4.915 3.960 0.486 0.000 0.293 46 G C -2.252 172.743 174.900 0.159 0.000 1.421 46 G CA -0.628 44.602 45.100 0.216 0.000 0.870 46 G HN 0.342 nan 8.290 nan 0.000 0.492 47 L N 0.618 121.916 121.223 0.126 0.000 2.526 47 L HA 0.825 5.456 4.340 0.486 0.000 0.263 47 L C -0.209 176.666 176.870 0.010 0.000 0.943 47 L CA -0.424 54.446 54.840 0.049 0.000 0.859 47 L CB 1.863 43.929 42.059 0.012 0.000 1.313 47 L HN 1.095 nan 8.230 nan 0.000 0.406 48 A N 3.247 126.034 122.820 -0.056 0.000 2.312 48 A HA 0.764 5.376 4.320 0.486 0.000 0.328 48 A C 1.047 178.569 177.584 -0.103 0.000 1.158 48 A CA 0.043 52.043 52.037 -0.061 0.000 0.821 48 A CB 1.318 20.276 19.000 -0.071 0.000 1.170 48 A HN 1.265 nan 8.150 nan 0.000 0.490 49 A N 2.683 125.464 122.820 -0.064 0.000 1.917 49 A HA -0.034 4.578 4.320 0.486 0.000 0.219 49 A C -0.428 177.112 177.584 -0.073 0.000 1.182 49 A CA 2.159 54.158 52.037 -0.063 0.000 0.633 49 A CB -1.591 17.383 19.000 -0.043 0.000 0.819 49 A HN 0.596 nan 8.150 nan 0.000 0.448 50 P HA -0.165 nan 4.420 nan 0.000 0.219 50 P C 1.265 178.505 177.300 -0.099 0.000 1.146 50 P CA 1.266 64.321 63.100 -0.074 0.000 0.808 50 P CB -0.133 31.533 31.700 -0.058 0.000 0.779 51 Q N -0.563 119.135 119.800 -0.171 0.000 2.291 51 Q HA -0.075 4.556 4.340 0.486 0.000 0.205 51 Q C 1.636 177.589 176.000 -0.078 0.000 0.970 51 Q CA 0.880 56.586 55.803 -0.162 0.000 0.876 51 Q CB -0.406 28.186 28.738 -0.243 0.000 0.935 51 Q HN 0.435 nan 8.270 nan 0.000 0.455 52 I N -4.545 115.987 120.570 -0.064 0.000 3.889 52 I HA 0.497 4.958 4.170 0.486 0.000 0.332 52 I C 0.343 176.442 176.117 -0.029 0.000 1.493 52 I CA -0.027 61.252 61.300 -0.035 0.000 1.158 52 I CB 0.290 38.273 38.000 -0.029 0.000 1.117 52 I HN -0.042 nan 8.210 nan 0.000 0.411 53 A N 0.782 123.581 122.820 -0.034 0.000 2.905 53 A HA -0.173 4.438 4.320 0.486 0.000 0.260 53 A C 0.240 177.810 177.584 -0.022 0.000 1.398 53 A CA 0.881 52.904 52.037 -0.024 0.000 0.840 53 A CB -2.319 16.672 19.000 -0.014 0.000 1.059 53 A HN 1.082 nan 8.150 nan 0.000 0.647 54 V N 0.052 119.949 119.914 -0.029 0.000 2.357 54 V HA 0.639 5.050 4.120 0.486 0.000 0.284 54 V C -0.067 176.011 176.094 -0.026 0.000 1.018 54 V CA -0.044 62.241 62.300 -0.024 0.000 0.841 54 V CB 1.565 33.374 31.823 -0.023 0.000 0.991 54 V HN 0.436 nan 8.190 nan 0.000 0.437 55 D N 6.632 127.019 120.400 -0.021 0.000 2.551 55 D HA 0.378 5.309 4.640 0.486 0.000 0.223 55 D C -0.515 175.774 176.300 -0.018 0.000 1.144 55 D CA 0.476 54.463 54.000 -0.020 0.000 1.025 55 D CB -0.445 40.345 40.800 -0.017 0.000 1.085 55 D HN 0.610 nan 8.370 nan 0.000 0.506 56 L N 1.212 122.424 121.223 -0.019 0.000 2.424 56 L HA 0.327 4.958 4.340 0.486 0.000 0.258 56 L C 0.193 177.059 176.870 -0.006 0.000 0.995 56 L CA -0.943 53.890 54.840 -0.011 0.000 0.821 56 L CB 2.330 44.381 42.059 -0.013 0.000 1.383 56 L HN -0.083 nan 8.230 nan 0.000 0.410 57 Q N 2.623 122.430 119.800 0.011 0.000 3.004 57 Q HA 0.329 4.961 4.340 0.486 0.000 0.256 57 Q C -1.171 174.859 176.000 0.050 0.000 1.387 57 Q CA -0.009 55.814 55.803 0.032 0.000 0.962 57 Q CB 0.266 29.040 28.738 0.059 0.000 1.676 57 Q HN 0.217 nan 8.270 nan 0.000 0.568 58 L N 2.133 123.374 121.223 0.029 0.000 2.445 58 L HA 0.636 5.267 4.340 0.486 0.000 0.262 58 L C -1.340 175.541 176.870 0.018 0.000 0.974 58 L CA -0.677 54.178 54.840 0.025 0.000 0.822 58 L CB 2.121 44.175 42.059 -0.009 0.000 1.339 58 L HN 0.439 nan 8.230 nan 0.000 0.409 59 M N 4.418 124.037 119.600 0.031 0.000 2.470 59 M HA 0.828 5.599 4.480 0.486 0.000 0.285 59 M C -1.617 174.675 176.300 -0.014 0.000 1.213 59 M CA -0.821 54.510 55.300 0.051 0.000 0.901 59 M CB 2.109 34.803 32.600 0.156 0.000 1.718 59 M HN 0.410 nan 8.290 nan 0.000 0.469 60 V N 0.394 120.258 119.914 -0.083 0.000 2.864 60 V HA 1.001 5.412 4.120 0.486 0.000 0.314 60 V C -0.955 175.177 176.094 0.064 0.000 1.073 60 V CA -0.499 61.623 62.300 -0.297 0.000 0.956 60 V CB 1.580 32.876 31.823 -0.878 0.000 1.023 60 V HN 1.158 nan 8.190 nan 0.000 0.435 61 F N -0.514 119.456 119.950 0.033 0.000 2.817 61 F HA 1.032 5.850 4.527 0.485 0.000 0.317 61 F C -0.118 175.814 175.800 0.220 0.000 1.168 61 F CA -0.411 57.664 58.000 0.126 0.000 0.911 61 F CB 0.988 40.019 39.000 0.052 0.000 1.337 61 F HN 1.652 nan 8.300 nan 0.000 0.464 62 G N 0.291 109.405 108.800 0.523 0.000 2.459 62 G HA2 0.511 4.762 3.960 0.486 0.000 0.685 62 G HA3 0.511 4.762 3.960 0.486 0.000 0.685 62 G C -1.655 173.489 174.900 0.406 0.000 1.303 62 G CA -0.536 44.755 45.100 0.320 0.000 0.907 62 G HN 2.381 nan 8.290 nan 0.000 0.632 63 F N -2.170 117.849 119.950 0.114 0.000 2.843 63 F HA 0.744 5.565 4.527 0.491 0.000 0.323 63 F C 0.169 176.009 175.800 0.067 0.000 1.142 63 F CA -0.444 57.611 58.000 0.092 0.000 0.925 63 F CB 0.814 39.892 39.000 0.129 0.000 1.277 63 F HN 0.684 nan 8.300 nan 0.000 0.446 64 E N 1.298 121.583 120.200 0.142 0.000 2.038 64 E HA 0.492 5.133 4.350 0.486 0.000 0.190 64 E C 0.088 176.849 176.600 0.268 0.000 0.967 64 E CA 0.683 57.124 56.400 0.069 0.000 0.816 64 E CB 0.250 29.989 29.700 0.065 0.000 0.784 64 E HN 0.728 nan 8.360 nan 0.000 0.456 65 A N 0.563 123.591 122.820 0.347 0.000 2.304 65 A HA 0.465 5.076 4.320 0.486 0.000 0.314 65 A C -0.743 176.997 177.584 0.260 0.000 1.187 65 A CA -0.384 51.832 52.037 0.299 0.000 0.810 65 A CB 1.668 20.762 19.000 0.157 0.000 1.183 65 A HN 0.083 nan 8.150 nan 0.000 0.487 66 S N 1.071 116.837 115.700 0.111 0.000 2.457 66 S HA 0.221 4.983 4.470 0.486 0.000 0.289 66 S C 0.945 175.541 174.600 -0.007 0.000 1.163 66 S CA -0.382 57.761 58.200 -0.096 0.000 1.078 66 S CB 0.961 63.933 63.200 -0.381 0.000 0.987 66 S HN 0.800 nan 8.310 nan 0.000 0.482 67 E N 3.256 123.469 120.200 0.023 0.000 2.152 67 E HA -0.075 4.567 4.350 0.486 0.000 0.192 67 E C 1.944 178.476 176.600 -0.114 0.000 0.983 67 E CA 0.654 57.032 56.400 -0.038 0.000 0.818 67 E CB 0.130 29.780 29.700 -0.082 0.000 0.758 67 E HN 0.628 nan 8.360 nan 0.000 0.467 68 R N -1.071 119.353 120.500 -0.128 0.000 2.153 68 R HA -0.070 4.562 4.340 0.486 0.000 0.218 68 R C 1.543 177.491 176.300 -0.586 0.000 1.072 68 R CA 0.838 56.756 56.100 -0.303 0.000 0.990 68 R CB 0.107 30.269 30.300 -0.229 0.000 0.889 68 R HN 0.202 nan 8.270 nan 0.000 0.452 69 Y N -0.377 119.812 120.300 -0.184 0.000 2.314 69 Y HA 0.089 4.932 4.550 0.488 0.000 0.294 69 Y C -0.928 174.882 175.900 -0.151 0.000 1.119 69 Y CA 0.329 58.306 58.100 -0.206 0.000 1.179 69 Y CB -0.751 37.485 38.460 -0.374 0.000 1.025 69 Y HN 0.152 nan 8.280 nan 0.000 0.541 70 P HA -0.180 nan 4.420 nan 0.000 0.210 70 P C 0.859 178.166 177.300 0.011 0.000 1.191 70 P CA 1.791 64.875 63.100 -0.026 0.000 0.917 70 P CB -0.242 31.442 31.700 -0.027 0.000 0.778 71 E N 0.558 120.762 120.200 0.007 0.000 2.426 71 E HA -0.040 4.601 4.350 0.486 0.000 0.209 71 E C 0.174 176.763 176.600 -0.018 0.000 1.247 71 E CA 0.163 56.571 56.400 0.012 0.000 0.984 71 E CB -1.961 27.746 29.700 0.011 0.000 0.956 71 E HN 0.207 nan 8.360 nan 0.000 0.618 72 A N 1.756 124.523 122.820 -0.089 0.000 2.445 72 A HA 0.390 5.002 4.320 0.486 0.000 0.242 72 A C -1.762 175.848 177.584 0.044 0.000 1.075 72 A CA -1.085 50.807 52.037 -0.241 0.000 0.777 72 A CB -0.097 18.426 19.000 -0.796 0.000 1.013 72 A HN 0.248 nan 8.150 nan 0.000 0.493 73 P HA 0.341 nan 4.420 nan 0.000 0.274 73 P C -0.138 177.138 177.300 -0.040 0.000 1.237 73 P CA -0.084 63.047 63.100 0.050 0.000 0.793 73 P CB 0.538 32.270 31.700 0.052 0.000 0.977 74 A N 1.579 124.313 122.820 -0.143 0.000 2.540 74 A HA 0.287 4.898 4.320 0.486 0.000 0.239 74 A C 0.053 177.360 177.584 -0.461 0.000 1.061 74 A CA 0.061 51.847 52.037 -0.417 0.000 0.758 74 A CB -0.436 18.437 19.000 -0.212 0.000 0.991 74 A HN 0.357 nan 8.150 nan 0.000 0.502 75 V N 5.501 124.937 119.914 -0.795 0.000 2.495 75 V HA 0.401 4.812 4.120 0.486 0.000 0.298 75 V C -2.232 173.678 176.094 -0.307 0.000 1.031 75 V CA -1.604 60.405 62.300 -0.485 0.000 0.871 75 V CB 1.743 33.329 31.823 -0.394 0.000 0.988 75 V HN 0.835 nan 8.190 nan 0.000 0.432 76 P HA 0.195 nan 4.420 nan 0.000 0.271 76 P C -0.378 176.874 177.300 -0.081 0.000 1.218 76 P CA -0.287 62.763 63.100 -0.083 0.000 0.780 76 P CB 0.519 32.214 31.700 -0.007 0.000 0.901 77 L N 2.620 123.796 121.223 -0.079 0.000 2.562 77 L HA 0.125 4.757 4.340 0.486 0.000 0.271 77 L C 0.355 177.180 176.870 -0.075 0.000 1.167 77 L CA 0.931 55.736 54.840 -0.058 0.000 0.917 77 L CB -0.465 41.492 42.059 -0.169 0.000 1.187 77 L HN 0.392 nan 8.230 nan 0.000 0.482 78 T N 2.687 117.094 114.554 -0.244 0.000 2.921 78 T HA 0.618 5.259 4.350 0.486 0.000 0.297 78 T C -0.445 174.017 174.700 -0.398 0.000 1.013 78 T CA -0.593 61.261 62.100 -0.411 0.000 0.990 78 T CB 1.898 70.257 68.868 -0.849 0.000 1.023 78 T HN 0.588 nan 8.240 nan 0.000 0.447 79 A N 2.975 125.734 122.820 -0.101 0.000 2.303 79 A HA 0.853 5.464 4.320 0.486 0.000 0.320 79 A C -1.062 176.507 177.584 -0.026 0.000 1.192 79 A CA -0.651 51.296 52.037 -0.151 0.000 0.821 79 A CB 0.686 19.624 19.000 -0.103 0.000 1.188 79 A HN 0.712 nan 8.150 nan 0.000 0.492 80 L N 2.679 123.916 121.223 0.022 0.000 2.439 80 L HA 0.792 5.423 4.340 0.486 0.000 0.270 80 L C -0.081 176.866 176.870 0.128 0.000 0.972 80 L CA -0.057 54.860 54.840 0.128 0.000 0.836 80 L CB 1.571 43.775 42.059 0.243 0.000 1.255 80 L HN 0.888 nan 8.230 nan 0.000 0.404 81 A N 3.327 126.240 122.820 0.155 0.000 2.295 81 A HA 0.605 5.216 4.320 0.486 0.000 0.318 81 A C 0.238 177.966 177.584 0.240 0.000 1.134 81 A CA -0.388 51.751 52.037 0.170 0.000 0.827 81 A CB 0.324 19.418 19.000 0.156 0.000 1.136 81 A HN 0.907 nan 8.150 nan 0.000 0.493 82 N N -0.941 117.884 118.700 0.210 0.000 2.716 82 N HA -0.178 4.853 4.740 0.486 0.000 0.250 82 N C 0.227 175.868 175.510 0.218 0.000 1.033 82 N CA 1.051 54.240 53.050 0.232 0.000 0.727 82 N CB -1.833 36.842 38.487 0.312 0.000 0.950 82 N HN 1.227 nan 8.380 nan 0.000 0.541 83 A N 0.539 123.484 122.820 0.209 0.000 2.567 83 A HA 0.228 4.840 4.320 0.486 0.000 0.240 83 A C 0.809 178.505 177.584 0.186 0.000 1.053 83 A CA 0.384 52.539 52.037 0.197 0.000 0.755 83 A CB 0.167 19.304 19.000 0.228 0.000 0.978 83 A HN 0.430 nan 8.150 nan 0.000 0.507 84 Q N 1.440 121.274 119.800 0.056 0.000 2.315 84 Q HA 0.794 5.425 4.340 0.486 0.000 0.273 84 Q C -1.409 174.503 176.000 -0.147 0.000 1.053 84 Q CA -0.631 55.135 55.803 -0.061 0.000 0.817 84 Q CB 1.786 30.533 28.738 0.016 0.000 1.326 84 Q HN 0.565 nan 8.270 nan 0.000 0.423 85 I N 1.161 121.538 120.570 -0.322 0.000 2.569 85 I HA 0.483 4.944 4.170 0.486 0.000 0.296 85 I C -0.741 175.246 176.117 -0.217 0.000 1.028 85 I CA -0.694 60.440 61.300 -0.277 0.000 1.082 85 I CB 2.335 40.057 38.000 -0.462 0.000 1.264 85 I HN 0.747 nan 8.210 nan 0.000 0.429 86 E N 7.120 127.218 120.200 -0.170 0.000 2.292 86 E HA 0.474 5.115 4.350 0.486 0.000 0.272 86 E C -2.668 173.790 176.600 -0.236 0.000 0.881 86 E CA -2.036 54.251 56.400 -0.188 0.000 0.754 86 E CB 2.830 32.446 29.700 -0.141 0.000 1.201 86 E HN 0.186 nan 8.360 nan 0.000 0.425 87 P HA 0.163 nan 4.420 nan 0.000 0.282 87 P C 0.084 177.224 177.300 -0.267 0.000 1.249 87 P CA -0.175 62.630 63.100 -0.492 0.000 0.806 87 P CB 1.010 31.975 31.700 -1.225 0.000 0.984 88 L N 0.272 121.413 121.223 -0.136 0.000 2.640 88 L HA 0.238 4.870 4.340 0.486 0.000 0.230 88 L C 1.090 177.924 176.870 -0.060 0.000 1.123 88 L CA 0.350 55.141 54.840 -0.082 0.000 0.900 88 L CB 0.155 42.186 42.059 -0.046 0.000 1.146 88 L HN 0.490 nan 8.230 nan 0.000 0.484 89 S N -1.942 113.745 115.700 -0.022 0.000 2.636 89 S HA 0.238 5.000 4.470 0.486 0.000 0.268 89 S C -0.541 174.111 174.600 0.087 0.000 1.159 89 S CA -0.620 57.600 58.200 0.033 0.000 0.815 89 S CB 1.513 64.765 63.200 0.087 0.000 1.130 89 S HN 0.020 nan 8.310 nan 0.000 0.471 90 D N 0.907 121.381 120.400 0.123 0.000 2.327 90 D HA 0.110 5.041 4.640 0.486 0.000 0.205 90 D C 0.450 176.886 176.300 0.227 0.000 0.989 90 D CA 0.292 54.411 54.000 0.198 0.000 0.873 90 D CB -0.017 40.853 40.800 0.117 0.000 0.955 90 D HN 0.699 nan 8.370 nan 0.000 0.515 91 E N 0.946 121.261 120.200 0.191 0.000 2.652 91 E HA -0.098 4.543 4.350 0.486 0.000 0.255 91 E C -0.151 176.527 176.600 0.130 0.000 0.952 91 E CA 0.371 56.865 56.400 0.156 0.000 0.947 91 E CB 0.346 30.164 29.700 0.196 0.000 0.912 91 E HN -0.108 nan 8.360 nan 0.000 0.489 92 M N 3.396 123.012 119.600 0.026 0.000 2.537 92 M HA 0.381 5.152 4.480 0.486 0.000 0.324 92 M C -0.372 175.891 176.300 -0.063 0.000 1.187 92 M CA -0.396 54.864 55.300 -0.067 0.000 0.993 92 M CB 1.541 34.061 32.600 -0.134 0.000 1.666 92 M HN 0.572 nan 8.290 nan 0.000 0.461 93 E N 1.334 121.478 120.200 -0.094 0.000 2.308 93 E HA 0.358 4.999 4.350 0.486 0.000 0.275 93 E C -1.398 175.137 176.600 -0.109 0.000 0.890 93 E CA -0.627 55.722 56.400 -0.084 0.000 0.754 93 E CB 1.733 31.388 29.700 -0.075 0.000 1.207 93 E HN 0.582 nan 8.360 nan 0.000 0.426 94 N N 1.512 120.145 118.700 -0.112 0.000 2.499 94 N HA 0.527 5.559 4.740 0.486 0.000 0.281 94 N C -0.460 174.953 175.510 -0.162 0.000 1.098 94 N CA 0.099 53.051 53.050 -0.163 0.000 0.979 94 N CB 1.747 40.127 38.487 -0.178 0.000 1.121 94 N HN 0.605 nan 8.380 nan 0.000 0.466 95 G N 0.352 109.031 108.800 -0.202 0.000 2.660 95 G HA2 0.415 4.667 3.960 0.486 0.000 0.290 95 G HA3 0.415 4.667 3.960 0.486 0.000 0.290 95 G C -1.692 173.087 174.900 -0.202 0.000 1.432 95 G CA -0.849 44.160 45.100 -0.152 0.000 0.807 95 G HN 0.408 nan 8.290 nan 0.000 0.485 96 W N 0.664 122.013 121.300 0.083 0.000 2.266 96 W HA 0.532 5.481 4.660 0.482 0.000 0.317 96 W C 0.650 177.209 176.519 0.067 0.000 1.310 96 W CA 0.026 57.406 57.345 0.058 0.000 1.207 96 W CB 0.929 30.453 29.460 0.105 0.000 1.199 96 W HN 0.342 nan 8.180 nan 0.000 0.544 97 E N 1.355 121.628 120.200 0.122 0.000 2.277 97 E HA 0.714 5.356 4.350 0.486 0.000 0.266 97 E C 0.034 176.509 176.600 -0.209 0.000 0.901 97 E CA -0.796 55.570 56.400 -0.055 0.000 0.782 97 E CB 2.155 31.725 29.700 -0.216 0.000 1.228 97 E HN 0.541 nan 8.360 nan 0.000 0.424 98 G N -0.028 108.739 108.800 -0.056 0.000 2.798 98 G HA2 0.590 4.841 3.960 0.486 0.000 0.286 98 G HA3 0.590 4.841 3.960 0.486 0.000 0.286 98 G C -1.585 173.477 174.900 0.270 0.000 1.389 98 G CA -0.417 44.731 45.100 0.080 0.000 0.894 98 G HN 0.582 nan 8.290 nan 0.000 0.488 99 C N 0.082 119.617 119.300 0.391 0.000 2.891 99 C HA 0.484 5.236 4.460 0.486 0.000 0.342 99 C C 1.301 176.449 174.990 0.264 0.000 1.126 99 C CA -0.661 58.596 59.018 0.399 0.000 1.322 99 C CB 0.369 28.439 27.740 0.551 0.000 1.763 99 C HN 0.711 nan 8.230 nan 0.000 0.491 100 L N 3.046 124.396 121.223 0.211 0.000 2.376 100 L HA 0.037 4.668 4.340 0.486 0.000 0.219 100 L C 2.174 179.119 176.870 0.126 0.000 1.133 100 L CA 1.029 55.956 54.840 0.146 0.000 0.816 100 L CB -0.379 41.751 42.059 0.117 0.000 0.933 100 L HN 0.720 nan 8.230 nan 0.000 0.449 101 S N -0.244 115.544 115.700 0.146 0.000 2.607 101 S HA 0.195 4.956 4.470 0.486 0.000 0.224 101 S C 1.059 175.727 174.600 0.114 0.000 0.969 101 S CA 0.547 58.815 58.200 0.113 0.000 0.927 101 S CB 0.009 63.278 63.200 0.113 0.000 0.772 101 S HN 0.278 nan 8.310 nan 0.000 0.533 102 I N 2.633 123.294 120.570 0.151 0.000 2.956 102 I HA 0.207 4.669 4.170 0.486 0.000 0.311 102 I C -2.652 173.558 176.117 0.155 0.000 1.436 102 I CA -1.916 59.468 61.300 0.140 0.000 0.872 102 I CB 1.535 39.628 38.000 0.155 0.000 2.099 102 I HN -0.068 nan 8.210 nan 0.000 0.624 103 P HA 0.224 nan 4.420 nan 0.000 0.275 103 P C 0.797 178.187 177.300 0.150 0.000 1.227 103 P CA 0.653 63.829 63.100 0.127 0.000 0.781 103 P CB 1.605 33.368 31.700 0.104 0.000 0.906 104 G N 1.550 110.434 108.800 0.140 0.000 2.232 104 G HA2 -0.182 4.069 3.960 0.486 0.000 0.226 104 G HA3 -0.182 4.069 3.960 0.486 0.000 0.226 104 G C -0.194 174.778 174.900 0.120 0.000 0.996 104 G CA -0.146 45.077 45.100 0.205 0.000 0.626 104 G HN 0.475 nan 8.290 nan 0.000 0.509 105 L N 0.355 121.599 121.223 0.036 0.000 2.335 105 L HA 1.000 5.631 4.340 0.486 0.000 0.268 105 L C 0.741 177.699 176.870 0.147 0.000 1.016 105 L CA -0.906 53.907 54.840 -0.045 0.000 0.805 105 L CB 1.620 43.621 42.059 -0.096 0.000 1.311 105 L HN 0.606 nan 8.230 nan 0.000 0.456 106 R N 0.150 120.783 120.500 0.222 0.000 2.765 106 R HA 0.897 5.528 4.340 0.486 0.000 0.277 106 R C -1.985 174.577 176.300 0.436 0.000 1.028 106 R CA -0.933 55.300 56.100 0.223 0.000 0.860 106 R CB 1.360 31.702 30.300 0.069 0.000 1.270 106 R HN 0.729 nan 8.270 nan 0.000 0.484 107 A N 0.724 123.754 122.820 0.349 0.000 2.601 107 A HA 0.610 5.221 4.320 0.486 0.000 0.291 107 A C -1.539 176.026 177.584 -0.033 0.000 1.075 107 A CA -0.732 51.477 52.037 0.287 0.000 0.671 107 A CB 1.898 20.976 19.000 0.130 0.000 1.277 107 A HN 0.369 nan 8.150 nan 0.000 0.417 108 V N 1.930 121.591 119.914 -0.422 0.000 2.439 108 V HA 0.515 4.926 4.120 0.486 0.000 0.282 108 V C -0.549 175.301 176.094 -0.406 0.000 1.039 108 V CA -0.305 61.614 62.300 -0.636 0.000 0.913 108 V CB 1.157 32.444 31.823 -0.894 0.000 0.983 108 V HN 0.589 nan 8.190 nan 0.000 0.460 109 I N 6.547 126.926 120.570 -0.320 0.000 2.533 109 I HA 0.444 4.906 4.170 0.486 0.000 0.290 109 I C -2.630 173.362 176.117 -0.209 0.000 1.056 109 I CA -2.456 58.700 61.300 -0.240 0.000 1.057 109 I CB 2.511 40.404 38.000 -0.178 0.000 1.240 109 I HN 0.400 nan 8.210 nan 0.000 0.423 110 P HA 0.385 nan 4.420 nan 0.000 0.281 110 P C -0.667 176.511 177.300 -0.203 0.000 1.252 110 P CA -0.455 62.529 63.100 -0.192 0.000 0.778 110 P CB 1.364 32.949 31.700 -0.192 0.000 0.895 111 R N 2.091 122.474 120.500 -0.196 0.000 2.867 111 R HA 0.397 5.028 4.340 0.486 0.000 0.268 111 R C -0.275 175.896 176.300 -0.216 0.000 1.014 111 R CA -1.115 54.861 56.100 -0.206 0.000 0.946 111 R CB 0.427 30.654 30.300 -0.122 0.000 1.208 111 R HN 0.402 nan 8.270 nan 0.000 0.477 112 Y N 1.246 121.502 120.300 -0.073 0.000 2.620 112 Y HA -0.011 4.831 4.550 0.487 0.000 0.330 112 Y C 1.996 177.825 175.900 -0.118 0.000 1.186 112 Y CA 0.434 58.495 58.100 -0.065 0.000 1.467 112 Y CB 0.385 38.820 38.460 -0.043 0.000 1.262 112 Y HN 0.549 nan 8.280 nan 0.000 0.550 113 R N 1.939 122.438 120.500 -0.003 0.000 2.115 113 R HA -0.047 4.584 4.340 0.486 0.000 0.230 113 R C -0.844 175.135 176.300 -0.534 0.000 1.111 113 R CA 1.180 57.095 56.100 -0.308 0.000 0.976 113 R CB 0.085 30.130 30.300 -0.424 0.000 0.870 113 R HN 0.663 nan 8.270 nan 0.000 0.445 114 Y N 1.099 121.433 120.300 0.057 0.000 2.326 114 Y HA 0.384 5.227 4.550 0.487 0.000 0.329 114 Y C -0.199 175.671 175.900 -0.049 0.000 0.973 114 Y CA -1.263 56.835 58.100 -0.004 0.000 1.162 114 Y CB 1.530 39.978 38.460 -0.020 0.000 1.147 114 Y HN 0.007 nan 8.280 nan 0.000 0.456 115 I N -0.142 120.465 120.570 0.063 0.000 2.934 115 I HA 0.773 5.234 4.170 0.486 0.000 0.306 115 I C -1.209 174.890 176.117 -0.029 0.000 1.110 115 I CA -1.430 59.862 61.300 -0.014 0.000 1.019 115 I CB 2.710 40.701 38.000 -0.016 0.000 1.227 115 I HN 0.525 nan 8.210 nan 0.000 0.434 116 R N 3.114 123.573 120.500 -0.068 0.000 2.445 116 R HA 0.540 5.171 4.340 0.486 0.000 0.308 116 R C -1.716 174.557 176.300 -0.044 0.000 0.961 116 R CA -0.520 55.511 56.100 -0.116 0.000 0.862 116 R CB 1.369 31.587 30.300 -0.136 0.000 1.144 116 R HN 0.738 nan 8.270 nan 0.000 0.447 117 Y N 0.703 120.928 120.300 -0.124 0.000 2.509 117 Y HA 0.684 5.527 4.550 0.488 0.000 0.341 117 Y C -0.771 175.073 175.900 -0.095 0.000 1.038 117 Y CA -1.212 56.818 58.100 -0.116 0.000 1.089 117 Y CB 1.428 39.827 38.460 -0.101 0.000 1.241 117 Y HN 0.346 nan 8.280 nan 0.000 0.468 118 R N 1.390 121.934 120.500 0.072 0.000 2.725 118 R HA 0.781 5.413 4.340 0.486 0.000 0.277 118 R C -0.660 175.609 176.300 -0.052 0.000 0.987 118 R CA -0.672 55.390 56.100 -0.063 0.000 0.901 118 R CB 2.326 32.556 30.300 -0.116 0.000 1.207 118 R HN 1.159 nan 8.270 nan 0.000 0.463 119 G N 1.083 109.729 108.800 -0.257 0.000 2.399 119 G HA2 0.319 4.570 3.960 0.486 0.000 0.256 119 G HA3 0.319 4.570 3.960 0.486 0.000 0.256 119 G C -1.945 172.500 174.900 -0.759 0.000 1.236 119 G CA -0.685 44.223 45.100 -0.320 0.000 0.914 119 G HN 0.267 nan 8.290 nan 0.000 0.482 120 F N 1.036 121.039 119.950 0.088 0.000 2.556 120 F HA 0.764 5.582 4.527 0.485 0.000 0.314 120 F C 0.782 176.618 175.800 0.060 0.000 1.106 120 F CA -0.218 57.819 58.000 0.063 0.000 0.911 120 F CB 2.216 41.240 39.000 0.040 0.000 1.190 120 F HN 0.742 nan 8.300 nan 0.000 0.448 121 A N 3.179 126.126 122.820 0.213 0.000 2.386 121 A HA 0.411 5.022 4.320 0.486 0.000 0.246 121 A C -1.807 175.854 177.584 0.128 0.000 1.089 121 A CA -1.043 51.084 52.037 0.150 0.000 0.790 121 A CB -0.116 18.962 19.000 0.130 0.000 1.042 121 A HN 0.619 nan 8.150 nan 0.000 0.497 122 P HA -0.106 nan 4.420 nan 0.000 0.222 122 P C 0.380 177.613 177.300 -0.112 0.000 1.147 122 P CA 1.445 64.480 63.100 -0.108 0.000 0.790 122 P CB -0.003 31.545 31.700 -0.252 0.000 0.780 123 D N -1.726 118.737 120.400 0.106 0.000 2.349 123 D HA 0.050 4.982 4.640 0.486 0.000 0.224 123 D C 1.527 177.898 176.300 0.118 0.000 1.029 123 D CA 0.817 54.931 54.000 0.190 0.000 0.879 123 D CB -0.856 40.072 40.800 0.214 0.000 0.906 123 D HN 0.235 nan 8.370 nan 0.000 0.528 124 G N 0.035 108.903 108.800 0.113 0.000 2.213 124 G HA2 -0.273 3.979 3.960 0.486 0.000 0.236 124 G HA3 -0.273 3.979 3.960 0.486 0.000 0.236 124 G C 0.417 175.458 174.900 0.235 0.000 0.991 124 G CA 0.265 45.429 45.100 0.107 0.000 0.629 124 G HN 0.788 nan 8.290 nan 0.000 0.517 125 S N 1.797 117.623 115.700 0.210 0.000 2.576 125 S HA 0.616 5.378 4.470 0.486 0.000 0.276 125 S C -1.896 172.861 174.600 0.261 0.000 1.339 125 S CA -0.699 57.625 58.200 0.207 0.000 1.039 125 S CB 1.944 65.219 63.200 0.125 0.000 0.902 125 S HN 0.432 nan 8.310 nan 0.000 0.516 126 P HA 0.438 nan 4.420 nan 0.000 0.278 126 P C -0.940 176.299 177.300 -0.101 0.000 1.238 126 P CA -0.475 62.581 63.100 -0.073 0.000 0.794 126 P CB 0.518 32.170 31.700 -0.080 0.000 0.955 127 I N 2.436 122.891 120.570 -0.193 0.000 2.465 127 I HA 0.319 4.781 4.170 0.486 0.000 0.291 127 I C -0.119 175.898 176.117 -0.166 0.000 1.014 127 I CA -0.610 60.631 61.300 -0.098 0.000 1.093 127 I CB 1.878 39.887 38.000 0.016 0.000 1.267 127 I HN 0.391 nan 8.210 nan 0.000 0.431 128 E N 6.084 126.178 120.200 -0.176 0.000 2.291 128 E HA 0.672 5.313 4.350 0.486 0.000 0.276 128 E C -1.293 175.114 176.600 -0.322 0.000 0.896 128 E CA -0.910 55.337 56.400 -0.255 0.000 0.774 128 E CB 1.550 31.129 29.700 -0.201 0.000 1.227 128 E HN 0.409 nan 8.360 nan 0.000 0.413 129 R N 1.671 121.820 120.500 -0.586 0.000 2.771 129 R HA 0.408 5.039 4.340 0.486 0.000 0.274 129 R C -0.867 175.105 176.300 -0.546 0.000 0.987 129 R CA -1.188 54.579 56.100 -0.554 0.000 0.908 129 R CB 1.768 31.680 30.300 -0.645 0.000 1.213 129 R HN 0.693 nan 8.270 nan 0.000 0.468 130 E N 1.540 121.558 120.200 -0.305 0.000 2.231 130 E HA 0.657 5.298 4.350 0.486 0.000 0.277 130 E C -0.964 175.516 176.600 -0.198 0.000 0.999 130 E CA -0.826 55.445 56.400 -0.215 0.000 0.827 130 E CB 1.993 31.626 29.700 -0.111 0.000 1.101 130 E HN 0.600 nan 8.360 nan 0.000 0.393 131 A N 2.041 124.769 122.820 -0.154 0.000 2.527 131 A HA 0.659 5.270 4.320 0.486 0.000 0.293 131 A C -0.778 176.764 177.584 -0.071 0.000 1.117 131 A CA -0.736 51.169 52.037 -0.220 0.000 0.723 131 A CB 1.513 20.177 19.000 -0.560 0.000 1.313 131 A HN 0.790 nan 8.150 nan 0.000 0.411 132 E N -0.314 119.853 120.200 -0.055 0.000 2.429 132 E HA 0.660 5.301 4.350 0.486 0.000 0.276 132 E C 0.470 177.031 176.600 -0.066 0.000 0.953 132 E CA -0.551 55.781 56.400 -0.114 0.000 0.787 132 E CB 1.134 30.774 29.700 -0.100 0.000 1.307 132 E HN 2.169 nan 8.360 nan 0.000 0.458 133 G N 1.184 109.892 108.800 -0.154 0.000 2.611 133 G HA2 -0.438 3.814 3.960 0.486 0.000 0.301 133 G HA3 -0.438 3.814 3.960 0.486 0.000 0.301 133 G C 0.408 175.336 174.900 0.047 0.000 1.233 133 G CA 0.677 45.756 45.100 -0.035 0.000 0.993 133 G HN 0.702 nan 8.290 nan 0.000 0.553 134 F N 1.027 120.975 119.950 -0.003 0.000 2.102 134 F HA 0.015 4.831 4.527 0.482 0.000 0.298 134 F C 2.524 178.344 175.800 0.033 0.000 1.105 134 F CA 2.597 60.592 58.000 -0.007 0.000 1.239 134 F CB -0.837 38.169 39.000 0.010 0.000 0.991 134 F HN 0.688 nan 8.300 nan 0.000 0.474 135 H N -0.537 118.541 119.070 0.014 0.000 2.260 135 H HA -0.318 4.529 4.556 0.485 0.000 0.288 135 H C 2.310 177.509 175.328 -0.216 0.000 1.094 135 H CA 1.574 57.573 56.048 -0.083 0.000 1.197 135 H CB -0.327 29.464 29.762 0.049 0.000 1.346 135 H HN 0.350 nan 8.280 nan 0.000 0.486 136 A N 0.933 123.747 122.820 -0.010 0.000 1.908 136 A HA -0.264 4.348 4.320 0.486 0.000 0.218 136 A C 2.395 179.878 177.584 -0.168 0.000 1.181 136 A CA 1.901 53.873 52.037 -0.109 0.000 0.627 136 A CB -0.839 18.107 19.000 -0.089 0.000 0.818 136 A HN 0.611 nan 8.150 nan 0.000 0.445 137 R N -0.414 119.962 120.500 -0.206 0.000 2.105 137 R HA -0.107 4.524 4.340 0.486 0.000 0.239 137 R C 1.822 177.936 176.300 -0.310 0.000 1.135 137 R CA 1.896 57.850 56.100 -0.243 0.000 0.967 137 R CB -0.487 29.649 30.300 -0.273 0.000 0.861 137 R HN 0.282 nan 8.270 nan 0.000 0.442 138 V N 0.342 119.962 119.914 -0.490 0.000 2.358 138 V HA -0.190 4.221 4.120 0.486 0.000 0.246 138 V C 2.349 178.225 176.094 -0.365 0.000 1.047 138 V CA 1.558 63.566 62.300 -0.485 0.000 1.035 138 V CB -0.059 31.416 31.823 -0.580 0.000 0.658 138 V HN 0.222 nan 8.190 nan 0.000 0.452 139 V N -0.464 119.162 119.914 -0.480 0.000 2.427 139 V HA -0.269 4.142 4.120 0.486 0.000 0.248 139 V C 2.417 178.380 176.094 -0.219 0.000 1.051 139 V CA 1.795 63.779 62.300 -0.528 0.000 1.048 139 V CB -0.637 30.718 31.823 -0.780 0.000 0.666 139 V HN 0.593 nan 8.190 nan 0.000 0.456 140 Q N -0.654 119.058 119.800 -0.145 0.000 2.084 140 Q HA -0.260 4.372 4.340 0.486 0.000 0.202 140 Q C 2.177 178.200 176.000 0.038 0.000 0.978 140 Q CA 2.138 57.927 55.803 -0.023 0.000 0.844 140 Q CB -0.307 28.419 28.738 -0.020 0.000 0.898 140 Q HN 0.827 nan 8.270 nan 0.000 0.426 141 H N 0.712 119.724 119.070 -0.097 0.000 2.293 141 H HA -0.113 4.731 4.556 0.480 0.000 0.300 141 H C 1.868 177.171 175.328 -0.042 0.000 1.082 141 H CA 1.580 57.577 56.048 -0.084 0.000 1.308 141 H CB 0.346 30.048 29.762 -0.099 0.000 1.375 141 H HN 0.093 nan 8.280 nan 0.000 0.495 142 E N 0.036 120.358 120.200 0.203 0.000 2.077 142 E HA -0.223 4.419 4.350 0.486 0.000 0.193 142 E C 2.079 178.769 176.600 0.149 0.000 0.989 142 E CA 1.132 57.676 56.400 0.241 0.000 0.800 142 E CB -0.843 28.962 29.700 0.174 0.000 0.746 142 E HN 0.620 nan 8.360 nan 0.000 0.452 143 Y N 2.529 122.811 120.300 -0.029 0.000 2.097 143 Y HA -0.251 4.590 4.550 0.486 0.000 0.282 143 Y C 1.803 177.674 175.900 -0.048 0.000 1.152 143 Y CA 2.080 60.161 58.100 -0.031 0.000 1.136 143 Y CB -0.247 38.183 38.460 -0.051 0.000 0.975 143 Y HN -0.045 nan 8.280 nan 0.000 0.498 144 D N -0.666 119.683 120.400 -0.085 0.000 2.170 144 D HA -0.252 4.679 4.640 0.486 0.000 0.193 144 D C 2.065 178.192 176.300 -0.287 0.000 1.004 144 D CA 1.894 55.751 54.000 -0.239 0.000 0.860 144 D CB -0.541 40.093 40.800 -0.277 0.000 0.931 144 D HN 0.548 nan 8.370 nan 0.000 0.448 145 H N -0.133 118.816 119.070 -0.203 0.000 2.457 145 H HA -0.034 4.810 4.556 0.480 0.000 0.297 145 H C 2.207 177.433 175.328 -0.171 0.000 1.092 145 H CA 0.616 56.570 56.048 -0.158 0.000 1.309 145 H CB -0.113 29.593 29.762 -0.093 0.000 1.382 145 H HN 0.250 nan 8.280 nan 0.000 0.535 146 L N -0.138 121.011 121.223 -0.123 0.000 2.478 146 L HA -0.025 4.607 4.340 0.486 0.000 0.223 146 L C 1.632 178.365 176.870 -0.228 0.000 1.140 146 L CA 0.288 55.021 54.840 -0.179 0.000 0.842 146 L CB 0.316 42.240 42.059 -0.226 0.000 0.953 146 L HN -0.016 nan 8.230 nan 0.000 0.452 147 V N -0.325 119.420 119.914 -0.282 0.000 3.276 147 V HA 0.296 4.707 4.120 0.486 0.000 0.319 147 V C 1.270 177.280 176.094 -0.139 0.000 1.427 147 V CA 0.629 62.790 62.300 -0.232 0.000 1.102 147 V CB 0.384 32.005 31.823 -0.336 0.000 1.020 147 V HN 0.571 nan 8.190 nan 0.000 0.456 148 G N 1.612 110.348 108.800 -0.108 0.000 2.176 148 G HA2 -0.305 3.946 3.960 0.486 0.000 0.252 148 G HA3 -0.305 3.946 3.960 0.486 0.000 0.252 148 G C 0.208 175.056 174.900 -0.087 0.000 1.024 148 G CA 0.575 45.635 45.100 -0.068 0.000 0.755 148 G HN 0.512 nan 8.290 nan 0.000 0.507 149 R N -0.632 119.786 120.500 -0.137 0.000 2.514 149 R HA 0.779 5.410 4.340 0.486 0.000 0.301 149 R C 0.268 176.409 176.300 -0.265 0.000 0.962 149 R CA -0.766 55.233 56.100 -0.168 0.000 0.882 149 R CB 0.681 30.887 30.300 -0.156 0.000 1.143 149 R HN 0.204 nan 8.270 nan 0.000 0.452 150 L N 3.682 124.761 121.223 -0.239 0.000 2.313 150 L HA 0.335 4.966 4.340 0.486 0.000 0.268 150 L C 0.837 177.547 176.870 -0.268 0.000 1.010 150 L CA -0.915 53.738 54.840 -0.311 0.000 0.814 150 L CB 1.113 43.025 42.059 -0.246 0.000 1.304 150 L HN 0.754 nan 8.230 nan 0.000 0.441 151 Y N 0.105 120.262 120.300 -0.239 0.000 2.274 151 Y HA -0.016 4.819 4.550 0.475 0.000 0.290 151 Y C -1.061 174.694 175.900 -0.241 0.000 1.145 151 Y CA 0.489 58.471 58.100 -0.197 0.000 1.203 151 Y CB -2.237 36.177 38.460 -0.077 0.000 0.984 151 Y HN 0.398 nan 8.280 nan 0.000 0.533 152 P HA -0.212 nan 4.420 nan 0.000 0.216 152 P C 1.802 178.962 177.300 -0.233 0.000 1.150 152 P CA 2.790 65.618 63.100 -0.453 0.000 0.843 152 P CB -0.281 31.148 31.700 -0.452 0.000 0.787 153 S N -1.518 114.084 115.700 -0.164 0.000 2.603 153 S HA -0.011 4.751 4.470 0.486 0.000 0.229 153 S C 1.662 176.206 174.600 -0.093 0.000 0.972 153 S CA 0.454 58.600 58.200 -0.090 0.000 0.935 153 S CB -0.701 62.449 63.200 -0.082 0.000 0.769 153 S HN 0.134 nan 8.310 nan 0.000 0.536 154 R N -0.120 120.305 120.500 -0.124 0.000 2.334 154 R HA 0.411 5.042 4.340 0.486 0.000 0.212 154 R C -0.201 175.976 176.300 -0.204 0.000 0.897 154 R CA -0.178 55.842 56.100 -0.133 0.000 1.056 154 R CB 0.102 30.335 30.300 -0.111 0.000 1.046 154 R HN 0.434 nan 8.270 nan 0.000 0.513 155 I N 1.702 122.080 120.570 -0.320 0.000 2.668 155 I HA -0.113 4.349 4.170 0.486 0.000 0.285 155 I C 1.149 176.958 176.117 -0.513 0.000 1.168 155 I CA 0.761 61.724 61.300 -0.562 0.000 1.424 155 I CB 0.783 38.130 38.000 -1.090 0.000 1.377 155 I HN 0.150 nan 8.210 nan 0.000 0.560 156 E N 3.483 123.452 120.200 -0.386 0.000 2.206 156 E HA -0.005 4.636 4.350 0.486 0.000 0.195 156 E C 0.368 176.853 176.600 -0.191 0.000 0.935 156 E CA 0.232 56.506 56.400 -0.210 0.000 0.875 156 E CB 0.215 29.829 29.700 -0.143 0.000 0.841 156 E HN 0.493 nan 8.360 nan 0.000 0.477 157 N N 0.447 118.978 118.700 -0.282 0.000 2.609 157 N HA 0.077 5.108 4.740 0.486 0.000 0.234 157 N C -0.449 174.926 175.510 -0.224 0.000 1.001 157 N CA -0.211 52.729 53.050 -0.182 0.000 0.926 157 N CB 0.178 38.549 38.487 -0.193 0.000 1.130 157 N HN -0.097 nan 8.380 nan 0.000 0.510 158 F N 0.855 120.790 119.950 -0.025 0.000 2.451 158 F HA -0.044 4.768 4.527 0.475 0.000 0.299 158 F C 1.530 177.379 175.800 0.081 0.000 1.101 158 F CA 0.470 58.502 58.000 0.054 0.000 1.436 158 F CB 0.223 39.269 39.000 0.076 0.000 1.074 158 F HN 0.406 nan 8.300 nan 0.000 0.553 159 D N -0.595 119.894 120.400 0.148 0.000 2.221 159 D HA -0.152 4.779 4.640 0.486 0.000 0.204 159 D C 2.342 178.670 176.300 0.046 0.000 0.982 159 D CA 1.822 55.886 54.000 0.107 0.000 0.857 159 D CB -0.586 40.270 40.800 0.095 0.000 0.934 159 D HN 0.295 nan 8.370 nan 0.000 0.475 160 T N -2.558 111.931 114.554 -0.109 0.000 3.107 160 T HA 0.035 4.676 4.350 0.486 0.000 0.249 160 T C 0.350 175.183 174.700 0.221 0.000 1.096 160 T CA -0.548 61.473 62.100 -0.133 0.000 1.012 160 T CB -0.367 68.139 68.868 -0.603 0.000 0.977 160 T HN -0.116 nan 8.240 nan 0.000 0.527 161 F N 2.074 122.040 119.950 0.027 0.000 2.411 161 F HA 0.703 5.532 4.527 0.503 0.000 0.355 161 F C 0.505 176.354 175.800 0.081 0.000 1.117 161 F CA -0.991 57.056 58.000 0.079 0.000 1.139 161 F CB 0.716 39.761 39.000 0.074 0.000 1.120 161 F HN 0.344 nan 8.300 nan 0.000 0.493 162 G N 4.307 112.956 108.800 -0.251 0.000 2.427 162 G HA2 0.325 4.576 3.960 0.486 0.000 0.306 162 G HA3 0.325 4.576 3.960 0.486 0.000 0.306 162 G C -1.958 172.703 174.900 -0.397 0.000 1.280 162 G CA -0.901 43.970 45.100 -0.382 0.000 0.837 162 G HN 0.321 nan 8.290 nan 0.000 0.482 163 F N 0.803 120.681 119.950 -0.121 0.000 2.396 163 F HA 0.343 4.877 4.527 0.011 0.000 0.343 163 F C 1.531 177.277 175.800 -0.091 0.000 1.104 163 F CA 0.134 58.081 58.000 -0.088 0.000 1.161 163 F CB 1.916 40.870 39.000 -0.077 0.000 1.146 163 F HN 0.699 nan 8.300 nan 0.000 0.522 164 D N 1.432 121.869 120.400 0.063 0.000 2.149 164 D HA -0.250 4.681 4.640 0.486 0.000 0.198 164 D C 1.701 177.962 176.300 -0.066 0.000 0.990 164 D CA 1.913 55.873 54.000 -0.067 0.000 0.839 164 D CB -0.023 40.726 40.800 -0.084 0.000 0.948 164 D HN 0.628 nan 8.370 nan 0.000 0.460 165 D N -0.499 119.903 120.400 0.003 0.000 2.349 165 D HA -0.075 4.856 4.640 0.486 0.000 0.224 165 D C 1.537 177.827 176.300 -0.017 0.000 1.029 165 D CA 0.413 54.397 54.000 -0.027 0.000 0.879 165 D CB 0.306 41.090 40.800 -0.027 0.000 0.906 165 D HN 0.341 nan 8.370 nan 0.000 0.528 166 V N -0.037 119.889 119.914 0.019 0.000 3.307 166 V HA 0.161 4.572 4.120 0.486 0.000 0.244 166 V C 1.519 177.625 176.094 0.020 0.000 1.196 166 V CA -0.304 62.012 62.300 0.027 0.000 1.132 166 V CB -0.066 31.800 31.823 0.071 0.000 0.875 166 V HN 0.047 nan 8.190 nan 0.000 0.468 167 L N 2.174 123.398 121.223 0.001 0.000 2.516 167 L HA 0.062 4.694 4.340 0.486 0.000 0.288 167 L C 0.878 177.746 176.870 -0.004 0.000 1.246 167 L CA 1.315 56.156 54.840 0.001 0.000 0.844 167 L CB 0.757 42.763 42.059 -0.088 0.000 1.106 167 L HN 0.516 nan 8.230 nan 0.000 0.509 168 S N 0.408 116.157 115.700 0.081 0.000 3.078 168 S HA 0.093 4.854 4.470 0.486 0.000 0.248 168 S C -0.591 174.106 174.600 0.163 0.000 0.857 168 S CA -0.684 57.562 58.200 0.076 0.000 1.139 168 S CB -0.350 62.877 63.200 0.046 0.000 1.186 168 S HN 0.456 nan 8.310 nan 0.000 0.567 169 Y N 2.984 123.389 120.300 0.175 0.000 2.377 169 Y HA 0.465 5.307 4.550 0.487 0.000 0.330 169 Y C 0.082 176.173 175.900 0.318 0.000 1.108 169 Y CA 0.291 58.551 58.100 0.266 0.000 1.308 169 Y CB 0.395 39.089 38.460 0.389 0.000 1.216 169 Y HN 0.246 nan 8.280 nan 0.000 0.518 170 D N 0.000 120.280 120.400 -0.200 0.000 6.856 170 D HA 0.000 4.931 4.640 0.486 0.000 0.175 170 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 170 D CB 0.000 40.719 40.800 -0.135 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683