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 1n2m_1_D DATA FIRST_RESID 12 DATA SEQUENCE FKLPNTVSLV AGSSEGETPL NAFDGALLNA GIGNVNLIRI SAIMPPEAEI DATA SEQUENCE VPLPKLPMGA LVPTAYGYII SDVPGETISA AISVAIPKDK SLCGLIMEYE DATA SEQUENCE GKCSKKEAEK TVREMAKIGF EMRGWELDRI ESIAVEHTVE KLGCAFAAAA DATA SEQUENCE LWYK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.789 175.800 -0.018 0.000 0.967 12 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 12 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 13 K N 4.947 124.625 120.400 -1.203 0.000 2.639 13 K HA 0.576 4.896 4.320 -0.000 0.000 0.279 13 K C -2.316 173.861 176.600 -0.705 0.000 0.976 13 K CA -1.119 54.682 56.287 -0.810 0.000 0.861 13 K CB 1.640 33.958 32.500 -0.303 0.000 1.436 13 K HN 0.710 nan 8.250 nan 0.000 0.400 14 L N 1.007 122.005 121.223 -0.376 0.000 2.399 14 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 14 L C -2.112 174.695 176.870 -0.106 0.000 1.089 14 L CA -2.371 52.375 54.840 -0.157 0.000 0.802 14 L CB 0.817 42.821 42.059 -0.091 0.000 1.180 14 L HN 0.471 nan 8.230 nan 0.000 0.454 15 P HA 0.001 nan 4.420 nan 0.000 0.265 15 P C -0.581 176.509 177.300 -0.351 0.000 1.193 15 P CA 0.103 62.747 63.100 -0.760 0.000 0.765 15 P CB 0.337 31.686 31.700 -0.585 0.000 0.823 16 N N -0.133 118.380 118.700 -0.312 0.000 2.200 16 N HA 0.059 4.798 4.740 -0.000 0.000 0.224 16 N C -0.622 174.835 175.510 -0.087 0.000 1.179 16 N CA -0.168 52.802 53.050 -0.134 0.000 0.877 16 N CB -0.111 38.333 38.487 -0.072 0.000 1.072 16 N HN 0.348 nan 8.380 nan 0.000 0.519 17 T N -2.975 111.517 114.554 -0.104 0.000 2.909 17 T HA 0.645 4.994 4.350 -0.000 0.000 0.299 17 T C -1.132 173.567 174.700 -0.001 0.000 1.073 17 T CA -0.868 61.221 62.100 -0.019 0.000 0.999 17 T CB 2.017 70.911 68.868 0.044 0.000 1.098 17 T HN -0.051 nan 8.240 nan 0.000 0.477 18 V N 1.679 121.605 119.914 0.020 0.000 2.638 18 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 18 V C -1.161 174.954 176.094 0.035 0.000 1.052 18 V CA -0.321 61.997 62.300 0.030 0.000 0.885 18 V CB 2.251 34.087 31.823 0.023 0.000 0.999 18 V HN 1.173 nan 8.190 nan 0.000 0.424 19 S N 7.129 122.853 115.700 0.040 0.000 2.605 19 S HA 0.666 5.136 4.470 -0.000 0.000 0.308 19 S C -0.953 173.660 174.600 0.021 0.000 1.113 19 S CA -0.448 57.770 58.200 0.029 0.000 1.049 19 S CB 1.374 64.592 63.200 0.029 0.000 1.001 19 S HN 0.603 nan 8.310 nan 0.000 0.480 20 L N 4.085 125.315 121.223 0.011 0.000 2.281 20 L HA 0.560 4.899 4.340 -0.000 0.000 0.285 20 L C 0.048 176.918 176.870 -0.001 0.000 1.074 20 L CA -0.113 54.727 54.840 0.001 0.000 0.817 20 L CB 0.691 42.748 42.059 -0.003 0.000 1.168 20 L HN 0.530 nan 8.230 nan 0.000 0.434 21 V N 0.500 120.410 119.914 -0.007 0.000 3.040 21 V HA 1.089 5.209 4.120 -0.000 0.000 0.312 21 V C -0.450 175.636 176.094 -0.013 0.000 1.115 21 V CA -0.759 61.546 62.300 0.007 0.000 0.998 21 V CB 1.684 33.530 31.823 0.039 0.000 1.042 21 V HN 0.893 nan 8.190 nan 0.000 0.433 22 A N 0.726 123.561 122.820 0.025 0.000 2.612 22 A HA 1.070 5.390 4.320 -0.000 0.000 0.293 22 A C -0.236 177.399 177.584 0.085 0.000 1.075 22 A CA -0.108 51.949 52.037 0.033 0.000 0.680 22 A CB 1.556 20.556 19.000 -0.000 0.000 1.279 22 A HN 2.559 nan 8.150 nan 0.000 0.411 23 G N -0.604 108.271 108.800 0.124 0.000 2.466 23 G HA2 0.767 4.727 3.960 -0.000 0.000 0.291 23 G HA3 0.767 4.727 3.960 -0.000 0.000 0.291 23 G C -0.789 174.148 174.900 0.061 0.000 1.460 23 G CA 0.427 45.571 45.100 0.074 0.000 0.791 23 G HN 2.109 nan 8.290 nan 0.000 0.505 24 S N -1.555 114.145 115.700 -0.001 0.000 2.651 24 S HA 0.925 5.395 4.470 -0.000 0.000 0.279 24 S C -0.674 173.819 174.600 -0.178 0.000 1.148 24 S CA -0.061 58.078 58.200 -0.102 0.000 0.837 24 S CB 1.906 65.085 63.200 -0.035 0.000 1.138 24 S HN 2.186 nan 8.310 nan 0.000 0.478 25 S N -0.193 115.270 115.700 -0.395 0.000 2.597 25 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 25 S C -1.831 172.604 174.600 -0.276 0.000 1.132 25 S CA -0.606 57.450 58.200 -0.239 0.000 0.835 25 S CB 1.402 64.514 63.200 -0.147 0.000 1.092 25 S HN 0.739 nan 8.310 nan 0.000 0.457 26 E N 0.503 120.682 120.200 -0.036 0.000 2.322 26 E HA 0.704 5.054 4.350 -0.000 0.000 0.257 26 E C 0.277 176.875 176.600 -0.003 0.000 1.155 26 E CA -0.187 56.239 56.400 0.043 0.000 0.936 26 E CB 1.394 31.161 29.700 0.112 0.000 1.130 26 E HN 0.938 nan 8.360 nan 0.000 0.465 27 G N 0.056 108.865 108.800 0.016 0.000 2.655 27 G HA2 0.147 4.107 3.960 -0.000 0.000 0.296 27 G HA3 0.147 4.107 3.960 -0.000 0.000 0.296 27 G C -0.155 174.754 174.900 0.015 0.000 1.485 27 G CA -0.540 44.563 45.100 0.005 0.000 0.869 27 G HN 0.365 nan 8.290 nan 0.000 0.540 28 E N -0.674 119.531 120.200 0.009 0.000 2.274 28 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 28 E C 1.342 177.949 176.600 0.012 0.000 0.996 28 E CA 1.381 57.788 56.400 0.011 0.000 0.840 28 E CB 0.230 29.933 29.700 0.005 0.000 0.772 28 E HN 0.634 nan 8.360 nan 0.000 0.491 29 T N -4.048 110.513 114.554 0.012 0.000 2.896 29 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 29 T C -2.541 172.172 174.700 0.022 0.000 1.108 29 T CA -2.152 59.956 62.100 0.014 0.000 1.004 29 T CB 2.049 70.921 68.868 0.006 0.000 1.159 29 T HN -0.372 nan 8.240 nan 0.000 0.499 30 P HA -0.049 nan 4.420 nan 0.000 0.216 30 P C 1.637 178.964 177.300 0.045 0.000 1.153 30 P CA 0.414 63.541 63.100 0.044 0.000 0.858 30 P CB 0.033 31.756 31.700 0.039 0.000 0.789 31 L N -0.574 120.656 121.223 0.012 0.000 2.093 31 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 31 L C 1.774 178.671 176.870 0.046 0.000 1.085 31 L CA 1.876 56.722 54.840 0.010 0.000 0.755 31 L CB -1.279 40.765 42.059 -0.025 0.000 0.904 31 L HN -0.079 nan 8.230 nan 0.000 0.435 32 N N -0.217 118.493 118.700 0.017 0.000 2.188 32 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 32 N C 1.773 177.274 175.510 -0.015 0.000 1.018 32 N CA 1.337 54.384 53.050 -0.004 0.000 0.858 32 N CB -0.130 38.352 38.487 -0.008 0.000 0.989 32 N HN 0.486 nan 8.380 nan 0.000 0.426 33 A N 0.646 123.470 122.820 0.006 0.000 1.898 33 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 33 A C 2.054 179.614 177.584 -0.038 0.000 1.181 33 A CA 0.727 52.753 52.037 -0.019 0.000 0.620 33 A CB -0.839 18.166 19.000 0.008 0.000 0.819 33 A HN 0.270 nan 8.150 nan 0.000 0.442 34 F N 1.289 121.144 119.950 -0.158 0.000 2.102 34 F HA -0.193 4.334 4.527 0.000 0.000 0.298 34 F C 1.906 177.505 175.800 -0.334 0.000 1.105 34 F CA 2.184 60.027 58.000 -0.262 0.000 1.239 34 F CB -0.359 38.449 39.000 -0.320 0.000 0.991 34 F HN 0.356 nan 8.300 nan 0.000 0.474 35 D N -0.218 120.076 120.400 -0.177 0.000 2.123 35 D HA -0.140 4.499 4.640 -0.000 0.000 0.196 35 D C 2.459 178.572 176.300 -0.311 0.000 0.992 35 D CA 1.734 55.574 54.000 -0.267 0.000 0.833 35 D CB -0.904 39.830 40.800 -0.109 0.000 0.954 35 D HN 0.352 nan 8.370 nan 0.000 0.455 36 G N -0.037 108.633 108.800 -0.217 0.000 2.422 36 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.218 36 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.218 36 G C 1.722 176.475 174.900 -0.246 0.000 1.146 36 G CA 1.178 46.165 45.100 -0.188 0.000 0.769 36 G HN 0.445 nan 8.290 nan 0.000 0.547 37 A N 0.326 122.951 122.820 -0.324 0.000 1.902 37 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 37 A C 2.346 179.657 177.584 -0.455 0.000 1.181 37 A CA 1.362 53.202 52.037 -0.327 0.000 0.623 37 A CB -0.369 18.450 19.000 -0.302 0.000 0.818 37 A HN 0.290 nan 8.150 nan 0.000 0.443 38 L N -0.480 120.271 121.223 -0.786 0.000 2.046 38 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 38 L C 2.488 179.116 176.870 -0.402 0.000 1.077 38 L CA 1.366 55.711 54.840 -0.824 0.000 0.747 38 L CB -0.673 40.793 42.059 -0.988 0.000 0.896 38 L HN 0.361 nan 8.230 nan 0.000 0.432 39 L N -0.722 120.312 121.223 -0.316 0.000 2.046 39 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 39 L C 2.414 179.201 176.870 -0.139 0.000 1.077 39 L CA 1.465 56.188 54.840 -0.195 0.000 0.747 39 L CB -0.609 41.354 42.059 -0.161 0.000 0.896 39 L HN 0.466 nan 8.230 nan 0.000 0.432 40 N N 0.258 118.877 118.700 -0.134 0.000 2.289 40 N HA -0.164 4.575 4.740 -0.000 0.000 0.184 40 N C 1.668 177.149 175.510 -0.047 0.000 1.016 40 N CA 1.237 54.242 53.050 -0.076 0.000 0.872 40 N CB 0.219 38.668 38.487 -0.064 0.000 0.973 40 N HN 0.330 nan 8.380 nan 0.000 0.433 41 A N -0.209 122.579 122.820 -0.053 0.000 2.072 41 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 41 A C 1.552 179.126 177.584 -0.015 0.000 1.156 41 A CA 1.236 53.281 52.037 0.014 0.000 0.701 41 A CB -0.250 18.833 19.000 0.139 0.000 0.816 41 A HN 0.456 nan 8.150 nan 0.000 0.458 42 G N -0.670 108.092 108.800 -0.063 0.000 2.179 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 42 G C 0.467 175.312 174.900 -0.092 0.000 0.990 42 G CA 0.191 45.251 45.100 -0.067 0.000 0.646 42 G HN 1.217 nan 8.290 nan 0.000 0.517 43 I N -2.216 118.282 120.570 -0.120 0.000 3.569 43 I HA 0.597 4.767 4.170 -0.000 0.000 0.334 43 I C 1.366 177.351 176.117 -0.219 0.000 1.570 43 I CA 0.130 61.340 61.300 -0.149 0.000 1.082 43 I CB 0.327 38.264 38.000 -0.104 0.000 1.323 43 I HN 0.020 nan 8.210 nan 0.000 0.489 44 G N 1.450 110.118 108.800 -0.219 0.000 2.650 44 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 44 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 44 G C 0.803 175.595 174.900 -0.180 0.000 1.136 44 G CA 0.190 45.143 45.100 -0.244 0.000 0.789 44 G HN 0.417 nan 8.290 nan 0.000 0.536 45 N N 0.197 118.810 118.700 -0.146 0.000 2.328 45 N HA 0.181 4.921 4.740 -0.000 0.000 0.247 45 N C -0.158 175.287 175.510 -0.108 0.000 1.165 45 N CA 0.044 53.026 53.050 -0.113 0.000 0.873 45 N CB 1.561 39.992 38.487 -0.093 0.000 1.125 45 N HN 0.280 nan 8.380 nan 0.000 0.513 46 V N -2.496 117.343 119.914 -0.124 0.000 3.074 46 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 46 V C -0.275 175.771 176.094 -0.080 0.000 1.117 46 V CA -1.203 61.029 62.300 -0.114 0.000 1.014 46 V CB 2.247 33.967 31.823 -0.172 0.000 1.057 46 V HN -0.104 nan 8.190 nan 0.000 0.438 47 N N 2.461 121.139 118.700 -0.037 0.000 2.408 47 N HA 0.436 5.176 4.740 -0.000 0.000 0.257 47 N C -0.714 174.823 175.510 0.046 0.000 1.064 47 N CA -0.137 52.919 53.050 0.009 0.000 0.952 47 N CB 1.409 39.918 38.487 0.037 0.000 1.093 47 N HN 0.657 nan 8.380 nan 0.000 0.490 48 L N 3.744 125.004 121.223 0.061 0.000 2.315 48 L HA 0.320 4.660 4.340 -0.000 0.000 0.283 48 L C 0.211 177.215 176.870 0.222 0.000 1.089 48 L CA -0.327 54.602 54.840 0.149 0.000 0.833 48 L CB 0.596 42.738 42.059 0.138 0.000 1.170 48 L HN 0.248 nan 8.230 nan 0.000 0.442 49 I N 4.546 125.249 120.570 0.220 0.000 2.306 49 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 49 I C 0.564 176.809 176.117 0.214 0.000 1.036 49 I CA -0.301 61.117 61.300 0.196 0.000 1.221 49 I CB 1.061 39.163 38.000 0.171 0.000 1.385 49 I HN 0.639 nan 8.210 nan 0.000 0.472 50 R N 7.056 127.677 120.500 0.201 0.000 2.449 50 R HA 0.349 4.688 4.340 -0.000 0.000 0.296 50 R C -0.224 176.102 176.300 0.043 0.000 1.047 50 R CA 0.052 56.203 56.100 0.085 0.000 1.018 50 R CB 0.500 30.753 30.300 -0.080 0.000 0.962 50 R HN 0.695 nan 8.270 nan 0.000 0.428 51 I N 0.689 121.277 120.570 0.030 0.000 3.023 51 I HA 0.407 4.576 4.170 -0.000 0.000 0.312 51 I C 0.933 177.050 176.117 -0.001 0.000 1.056 51 I CA -0.872 60.449 61.300 0.035 0.000 1.033 51 I CB 2.281 40.321 38.000 0.066 0.000 1.233 51 I HN 0.677 nan 8.210 nan 0.000 0.462 52 S N 2.935 118.642 115.700 0.011 0.000 2.326 52 S HA 0.226 4.696 4.470 -0.000 0.000 0.211 52 S C 1.117 175.722 174.600 0.008 0.000 1.031 52 S CA 0.736 58.936 58.200 0.001 0.000 0.985 52 S CB -0.396 62.809 63.200 0.009 0.000 0.961 52 S HN 1.352 nan 8.310 nan 0.000 0.436 53 A N -0.089 122.748 122.820 0.027 0.000 2.701 53 A HA 0.461 4.781 4.320 -0.000 0.000 0.197 53 A C -0.441 177.179 177.584 0.060 0.000 1.464 53 A CA -0.583 51.476 52.037 0.037 0.000 1.393 53 A CB 0.122 19.139 19.000 0.028 0.000 1.108 53 A HN 0.337 nan 8.150 nan 0.000 0.570 54 I N 0.703 121.312 120.570 0.065 0.000 2.436 54 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 54 I C -0.085 176.079 176.117 0.079 0.000 1.010 54 I CA -0.491 60.861 61.300 0.087 0.000 1.098 54 I CB 1.590 39.645 38.000 0.091 0.000 1.266 54 I HN 0.531 nan 8.210 nan 0.000 0.434 55 M N 8.226 127.883 119.600 0.094 0.000 2.084 55 M HA 0.429 4.909 4.480 -0.000 0.000 0.351 55 M C -2.456 173.885 176.300 0.068 0.000 1.240 55 M CA -1.264 54.078 55.300 0.069 0.000 1.083 55 M CB 1.302 33.947 32.600 0.075 0.000 1.593 55 M HN 0.160 nan 8.290 nan 0.000 0.463 56 P HA 0.109 nan 4.420 nan 0.000 0.266 56 P C -2.581 174.733 177.300 0.024 0.000 1.193 56 P CA -0.404 62.711 63.100 0.026 0.000 0.770 56 P CB -0.250 31.442 31.700 -0.013 0.000 0.836 57 P HA -0.061 nan 4.420 nan 0.000 0.265 57 P C 0.364 177.660 177.300 -0.006 0.000 1.187 57 P CA 0.866 63.967 63.100 0.002 0.000 0.766 57 P CB 0.139 31.828 31.700 -0.019 0.000 0.820 58 E N 0.508 120.705 120.200 -0.005 0.000 3.547 58 E HA -0.254 4.095 4.350 -0.000 0.000 0.300 58 E C -0.269 176.326 176.600 -0.008 0.000 0.857 58 E CA 1.169 57.564 56.400 -0.008 0.000 1.039 58 E CB -1.824 27.867 29.700 -0.015 0.000 1.524 58 E HN 0.514 nan 8.360 nan 0.000 0.457 59 A N 0.493 123.309 122.820 -0.006 0.000 2.386 59 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 59 A C 0.282 177.865 177.584 -0.002 0.000 1.082 59 A CA 0.540 52.568 52.037 -0.015 0.000 0.789 59 A CB 0.449 19.438 19.000 -0.020 0.000 1.025 59 A HN 0.313 nan 8.150 nan 0.000 0.490 60 E N 1.159 121.357 120.200 -0.003 0.000 2.199 60 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 60 E C -1.125 175.482 176.600 0.011 0.000 0.899 60 E CA -0.602 55.802 56.400 0.006 0.000 0.772 60 E CB 0.991 30.695 29.700 0.007 0.000 1.155 60 E HN 0.585 nan 8.360 nan 0.000 0.408 61 I N 5.002 125.580 120.570 0.013 0.000 2.452 61 I HA 0.134 4.303 4.170 -0.000 0.000 0.287 61 I C 0.033 176.160 176.117 0.017 0.000 1.079 61 I CA -0.268 61.041 61.300 0.015 0.000 1.387 61 I CB 0.523 38.529 38.000 0.010 0.000 1.404 61 I HN 0.295 nan 8.210 nan 0.000 0.522 62 V N 4.629 124.556 119.914 0.023 0.000 3.130 62 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 62 V C -2.839 173.271 176.094 0.026 0.000 1.158 62 V CA -2.631 59.685 62.300 0.026 0.000 1.029 62 V CB 1.655 33.501 31.823 0.037 0.000 1.057 62 V HN 0.393 nan 8.190 nan 0.000 0.436 63 P HA 0.228 nan 4.420 nan 0.000 0.269 63 P C -0.381 176.931 177.300 0.021 0.000 1.215 63 P CA -0.240 62.870 63.100 0.017 0.000 0.780 63 P CB 0.297 32.005 31.700 0.015 0.000 0.898 64 L N 5.107 126.336 121.223 0.010 0.000 2.628 64 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 64 L C -2.023 174.847 176.870 -0.001 0.000 1.209 64 L CA -0.624 54.215 54.840 -0.002 0.000 0.930 64 L CB -0.843 41.203 42.059 -0.021 0.000 1.183 64 L HN 0.344 nan 8.230 nan 0.000 0.492 65 P HA 0.136 nan 4.420 nan 0.000 0.277 65 P C -1.437 175.846 177.300 -0.027 0.000 1.271 65 P CA -0.684 62.436 63.100 0.034 0.000 0.795 65 P CB 0.374 32.155 31.700 0.136 0.000 1.101 66 K N 1.397 121.797 120.400 0.001 0.000 2.262 66 K HA 0.209 4.529 4.320 -0.000 0.000 0.288 66 K C -0.635 175.926 176.600 -0.065 0.000 1.090 66 K CA -0.156 56.114 56.287 -0.028 0.000 0.918 66 K CB -0.721 31.781 32.500 0.004 0.000 1.139 66 K HN 0.374 nan 8.250 nan 0.000 0.462 67 L N 6.602 127.724 121.223 -0.169 0.000 2.305 67 L HA 0.330 4.669 4.340 -0.000 0.000 0.281 67 L C -1.905 174.866 176.870 -0.165 0.000 1.085 67 L CA -2.312 52.351 54.840 -0.296 0.000 0.813 67 L CB 0.895 42.670 42.059 -0.474 0.000 1.157 67 L HN 0.515 nan 8.230 nan 0.000 0.436 68 P HA 0.154 nan 4.420 nan 0.000 0.271 68 P C -0.329 176.931 177.300 -0.067 0.000 1.216 68 P CA -0.159 62.921 63.100 -0.033 0.000 0.771 68 P CB 0.511 32.237 31.700 0.044 0.000 0.864 69 M N 1.973 121.543 119.600 -0.051 0.000 2.251 69 M HA 0.140 4.620 4.480 -0.000 0.000 0.343 69 M C 1.516 177.794 176.300 -0.037 0.000 1.245 69 M CA 1.351 56.617 55.300 -0.056 0.000 1.061 69 M CB -0.394 32.179 32.600 -0.043 0.000 1.723 69 M HN 0.822 nan 8.290 nan 0.000 0.449 70 G N 1.474 110.248 108.800 -0.044 0.000 2.199 70 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 70 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 70 G C 0.281 175.182 174.900 0.001 0.000 0.982 70 G CA -0.005 45.084 45.100 -0.017 0.000 0.632 70 G HN 1.100 nan 8.290 nan 0.000 0.529 71 A N 0.464 123.270 122.820 -0.023 0.000 2.561 71 A HA 0.502 4.822 4.320 -0.000 0.000 0.234 71 A C 0.839 178.452 177.584 0.048 0.000 1.055 71 A CA 0.485 52.532 52.037 0.018 0.000 0.756 71 A CB 0.102 19.008 19.000 -0.157 0.000 0.986 71 A HN 0.987 nan 8.150 nan 0.000 0.505 72 L N 3.697 125.028 121.223 0.179 0.000 2.356 72 L HA 0.207 4.547 4.340 -0.000 0.000 0.282 72 L C -0.615 176.442 176.870 0.311 0.000 1.132 72 L CA -0.443 54.514 54.840 0.195 0.000 0.923 72 L CB 0.106 42.281 42.059 0.192 0.000 1.278 72 L HN 0.412 nan 8.230 nan 0.000 0.436 73 V N 4.722 124.752 119.914 0.193 0.000 2.364 73 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 73 V C -2.059 174.183 176.094 0.246 0.000 1.036 73 V CA -1.805 60.637 62.300 0.236 0.000 0.880 73 V CB 1.169 32.985 31.823 -0.011 0.000 0.991 73 V HN 0.502 nan 8.190 nan 0.000 0.460 74 P HA 0.260 nan 4.420 nan 0.000 0.270 74 P C -0.442 176.976 177.300 0.196 0.000 1.242 74 P CA 0.314 63.543 63.100 0.214 0.000 0.768 74 P CB 0.389 32.200 31.700 0.185 0.000 0.820 75 T N 2.336 117.021 114.554 0.219 0.000 2.921 75 T HA 0.617 4.966 4.350 -0.000 0.000 0.297 75 T C -0.536 174.316 174.700 0.252 0.000 1.013 75 T CA -0.518 61.735 62.100 0.255 0.000 0.990 75 T CB 1.642 70.723 68.868 0.355 0.000 1.023 75 T HN 0.214 nan 8.240 nan 0.000 0.447 76 A N 3.419 126.340 122.820 0.168 0.000 2.289 76 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 76 A C -0.841 176.834 177.584 0.150 0.000 1.208 76 A CA -0.492 51.593 52.037 0.080 0.000 0.845 76 A CB -0.109 18.920 19.000 0.049 0.000 1.125 76 A HN 0.902 nan 8.150 nan 0.000 0.517 77 Y N -0.238 120.096 120.300 0.056 0.000 2.638 77 Y HA 0.806 5.356 4.550 -0.000 0.000 0.335 77 Y C -0.141 175.795 175.900 0.060 0.000 1.155 77 Y CA -0.992 57.099 58.100 -0.015 0.000 1.046 77 Y CB 0.824 39.307 38.460 0.038 0.000 1.303 77 Y HN 0.925 nan 8.280 nan 0.000 0.460 78 G N 0.637 109.591 108.800 0.257 0.000 2.667 78 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 78 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 78 G C -2.326 172.792 174.900 0.364 0.000 1.377 78 G CA -0.956 44.284 45.100 0.233 0.000 0.964 78 G HN 1.234 nan 8.290 nan 0.000 0.493 79 Y N -0.419 120.032 120.300 0.252 0.000 2.609 79 Y HA 0.811 5.361 4.550 -0.000 0.000 0.336 79 Y C -1.565 174.433 175.900 0.163 0.000 1.129 79 Y CA -1.655 56.623 58.100 0.297 0.000 1.040 79 Y CB 1.890 40.725 38.460 0.625 0.000 1.310 79 Y HN 0.662 nan 8.280 nan 0.000 0.460 80 I N 3.683 124.337 120.570 0.140 0.000 2.569 80 I HA 0.627 4.797 4.170 -0.000 0.000 0.290 80 I C -1.814 174.392 176.117 0.147 0.000 1.088 80 I CA -1.026 60.277 61.300 0.006 0.000 1.047 80 I CB 1.539 39.511 38.000 -0.046 0.000 1.237 80 I HN 0.746 nan 8.210 nan 0.000 0.421 81 I N 6.081 126.726 120.570 0.125 0.000 2.474 81 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 81 I C -0.500 175.665 176.117 0.080 0.000 1.005 81 I CA -0.506 60.878 61.300 0.141 0.000 1.113 81 I CB 2.076 40.186 38.000 0.183 0.000 1.289 81 I HN 0.510 nan 8.210 nan 0.000 0.436 82 S N 2.977 118.726 115.700 0.081 0.000 2.548 82 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 82 S C -0.610 174.031 174.600 0.068 0.000 1.129 82 S CA -0.704 57.535 58.200 0.064 0.000 0.931 82 S CB 1.405 64.643 63.200 0.063 0.000 1.068 82 S HN 0.732 nan 8.310 nan 0.000 0.480 83 D N 2.550 122.980 120.400 0.050 0.000 2.402 83 D HA 0.137 4.777 4.640 -0.000 0.000 0.216 83 D C 0.025 176.348 176.300 0.038 0.000 1.128 83 D CA -0.081 53.946 54.000 0.045 0.000 0.833 83 D CB 0.022 40.844 40.800 0.036 0.000 0.971 83 D HN 0.247 nan 8.370 nan 0.000 0.503 84 V N 2.092 122.028 119.914 0.037 0.000 2.372 84 V HA 0.243 4.362 4.120 -0.000 0.000 0.261 84 V C -2.130 173.980 176.094 0.028 0.000 1.055 84 V CA -1.428 60.889 62.300 0.028 0.000 0.930 84 V CB 0.691 32.528 31.823 0.024 0.000 1.031 84 V HN -0.037 nan 8.190 nan 0.000 0.479 85 P HA 0.176 nan 4.420 nan 0.000 0.261 85 P C 1.096 178.400 177.300 0.007 0.000 1.183 85 P CA 1.436 64.544 63.100 0.015 0.000 0.761 85 P CB 0.616 32.322 31.700 0.011 0.000 0.785 86 G N 2.089 110.887 108.800 -0.002 0.000 2.253 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 86 G C 0.296 175.192 174.900 -0.006 0.000 0.998 86 G CA 0.019 45.112 45.100 -0.010 0.000 0.621 86 G HN 0.621 nan 8.290 nan 0.000 0.524 87 E N 1.489 121.694 120.200 0.008 0.000 2.376 87 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 87 E C -0.125 176.487 176.600 0.020 0.000 1.009 87 E CA 0.256 56.665 56.400 0.016 0.000 0.902 87 E CB 0.275 29.991 29.700 0.025 0.000 0.972 87 E HN 0.147 nan 8.360 nan 0.000 0.439 88 T N 6.112 120.677 114.554 0.019 0.000 2.743 88 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 88 T C 0.048 174.775 174.700 0.046 0.000 0.945 88 T CA -0.440 61.676 62.100 0.026 0.000 1.030 88 T CB -0.027 68.852 68.868 0.018 0.000 0.912 88 T HN 0.423 nan 8.240 nan 0.000 0.483 89 I N -0.037 120.578 120.570 0.075 0.000 2.646 89 I HA 0.866 5.036 4.170 -0.000 0.000 0.299 89 I C -0.413 175.752 176.117 0.080 0.000 1.036 89 I CA -0.743 60.599 61.300 0.071 0.000 1.074 89 I CB 2.324 40.374 38.000 0.085 0.000 1.258 89 I HN 0.377 nan 8.210 nan 0.000 0.430 90 S N 2.800 118.527 115.700 0.045 0.000 2.595 90 S HA 0.939 5.409 4.470 -0.000 0.000 0.281 90 S C -0.827 173.780 174.600 0.011 0.000 1.117 90 S CA -0.696 57.534 58.200 0.051 0.000 0.873 90 S CB 2.041 65.283 63.200 0.069 0.000 1.108 90 S HN 1.017 nan 8.310 nan 0.000 0.477 91 A N 0.749 123.588 122.820 0.031 0.000 2.486 91 A HA 0.941 5.261 4.320 -0.000 0.000 0.300 91 A C -1.016 176.584 177.584 0.026 0.000 1.048 91 A CA -0.580 51.460 52.037 0.005 0.000 0.696 91 A CB 1.431 20.443 19.000 0.020 0.000 1.278 91 A HN 1.266 nan 8.150 nan 0.000 0.405 92 A N 0.964 123.808 122.820 0.041 0.000 2.539 92 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 92 A C -1.440 176.160 177.584 0.028 0.000 1.073 92 A CA -0.366 51.700 52.037 0.048 0.000 0.700 92 A CB 1.238 20.299 19.000 0.101 0.000 1.296 92 A HN 1.850 nan 8.150 nan 0.000 0.405 93 I N 0.950 121.522 120.570 0.003 0.000 2.686 93 I HA 0.709 4.879 4.170 -0.000 0.000 0.295 93 I C -0.198 175.917 176.117 -0.002 0.000 1.114 93 I CA 0.235 61.531 61.300 -0.006 0.000 1.038 93 I CB 2.350 40.325 38.000 -0.041 0.000 1.238 93 I HN 0.922 nan 8.210 nan 0.000 0.420 94 S N 5.777 121.476 115.700 -0.001 0.000 2.569 94 S HA 0.907 5.376 4.470 -0.000 0.000 0.280 94 S C -1.467 173.125 174.600 -0.014 0.000 1.111 94 S CA -0.692 57.499 58.200 -0.014 0.000 0.887 94 S CB 1.948 65.133 63.200 -0.025 0.000 1.095 94 S HN 0.464 nan 8.310 nan 0.000 0.476 95 V N 1.325 121.223 119.914 -0.027 0.000 2.524 95 V HA 0.754 4.874 4.120 -0.000 0.000 0.297 95 V C 0.018 176.069 176.094 -0.072 0.000 1.035 95 V CA -0.600 61.688 62.300 -0.021 0.000 0.867 95 V CB 1.294 33.117 31.823 0.000 0.000 1.004 95 V HN 1.252 nan 8.190 nan 0.000 0.426 96 A N 6.643 129.390 122.820 -0.121 0.000 2.276 96 A HA 0.771 5.090 4.320 -0.000 0.000 0.300 96 A C -0.373 177.076 177.584 -0.226 0.000 1.235 96 A CA -0.367 51.462 52.037 -0.347 0.000 0.867 96 A CB 0.124 18.681 19.000 -0.738 0.000 1.137 96 A HN 0.617 nan 8.150 nan 0.000 0.527 97 I N 5.023 125.497 120.570 -0.160 0.000 2.331 97 I HA 0.309 4.478 4.170 -0.000 0.000 0.292 97 I C -2.110 174.089 176.117 0.137 0.000 0.998 97 I CA -2.553 58.766 61.300 0.032 0.000 1.267 97 I CB 1.086 39.094 38.000 0.013 0.000 1.386 97 I HN 0.431 nan 8.210 nan 0.000 0.476 98 P HA 0.149 nan 4.420 nan 0.000 0.278 98 P C 0.347 177.758 177.300 0.186 0.000 1.238 98 P CA -0.514 62.868 63.100 0.469 0.000 0.794 98 P CB 1.735 33.597 31.700 0.271 0.000 0.955 99 K N 1.302 121.800 120.400 0.162 0.000 2.025 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 99 K C 0.414 177.021 176.600 0.011 0.000 1.049 99 K CA 1.126 57.455 56.287 0.070 0.000 0.933 99 K CB -0.329 32.212 32.500 0.068 0.000 0.714 99 K HN 0.442 nan 8.250 nan 0.000 0.438 100 D N 1.686 122.063 120.400 -0.038 0.000 2.344 100 D HA -0.007 4.633 4.640 -0.000 0.000 0.253 100 D C 0.420 176.653 176.300 -0.111 0.000 1.255 100 D CA 0.113 54.049 54.000 -0.106 0.000 0.894 100 D CB 0.960 41.638 40.800 -0.205 0.000 1.067 100 D HN -0.051 nan 8.370 nan 0.000 0.492 101 K N 1.731 122.089 120.400 -0.070 0.000 2.515 101 K HA -0.072 4.248 4.320 -0.000 0.000 0.196 101 K C 1.602 178.154 176.600 -0.079 0.000 1.038 101 K CA 0.355 56.609 56.287 -0.055 0.000 0.967 101 K CB -0.267 32.214 32.500 -0.031 0.000 0.780 101 K HN 0.448 nan 8.250 nan 0.000 0.483 102 S N -0.435 115.193 115.700 -0.121 0.000 2.527 102 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 102 S C 1.019 175.507 174.600 -0.187 0.000 0.985 102 S CA -0.257 57.867 58.200 -0.127 0.000 0.921 102 S CB -0.143 62.983 63.200 -0.124 0.000 0.772 102 S HN 0.076 nan 8.310 nan 0.000 0.529 103 L N 1.691 122.740 121.223 -0.289 0.000 2.431 103 L HA 0.467 4.807 4.340 -0.000 0.000 0.260 103 L C 0.868 177.625 176.870 -0.188 0.000 1.098 103 L CA -1.270 53.288 54.840 -0.470 0.000 0.800 103 L CB 0.806 42.242 42.059 -1.039 0.000 1.210 103 L HN 0.417 nan 8.230 nan 0.000 0.465 104 C N -0.894 118.375 119.300 -0.052 0.000 2.362 104 C HA 0.803 5.263 4.460 -0.000 0.000 0.363 104 C C 0.668 175.850 174.990 0.319 0.000 1.220 104 C CA -0.777 58.334 59.018 0.155 0.000 2.379 104 C CB 0.339 28.203 27.740 0.208 0.000 2.351 104 C HN 0.820 nan 8.230 nan 0.000 0.582 105 G N 0.312 109.271 108.800 0.265 0.000 2.425 105 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 105 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 105 G C -1.245 173.844 174.900 0.316 0.000 1.159 105 G CA -0.477 44.811 45.100 0.314 0.000 0.865 105 G HN 0.926 nan 8.290 nan 0.000 0.515 106 L N 1.803 123.236 121.223 0.350 0.000 2.287 106 L HA 0.593 4.932 4.340 -0.000 0.000 0.287 106 L C -0.382 176.555 176.870 0.112 0.000 1.022 106 L CA -0.681 54.306 54.840 0.245 0.000 0.814 106 L CB 1.180 43.441 42.059 0.336 0.000 1.217 106 L HN 0.388 nan 8.230 nan 0.000 0.420 107 I N 6.078 126.697 120.570 0.082 0.000 2.336 107 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 107 I C -0.255 175.883 176.117 0.035 0.000 0.991 107 I CA -0.275 61.054 61.300 0.047 0.000 1.227 107 I CB 1.280 39.308 38.000 0.046 0.000 1.366 107 I HN 0.467 nan 8.210 nan 0.000 0.466 108 M N 5.386 125.000 119.600 0.023 0.000 2.535 108 M HA 0.449 4.928 4.480 -0.000 0.000 0.314 108 M C -0.780 175.539 176.300 0.032 0.000 1.153 108 M CA -0.755 54.560 55.300 0.025 0.000 0.924 108 M CB 2.108 34.719 32.600 0.018 0.000 1.710 108 M HN 0.522 nan 8.290 nan 0.000 0.451 109 E N 1.397 121.625 120.200 0.046 0.000 2.317 109 E HA 0.697 5.047 4.350 -0.000 0.000 0.270 109 E C -1.826 174.848 176.600 0.124 0.000 0.885 109 E CA -0.752 55.681 56.400 0.055 0.000 0.760 109 E CB 2.436 32.147 29.700 0.020 0.000 1.227 109 E HN 0.497 nan 8.360 nan 0.000 0.434 110 Y N 0.973 121.260 120.300 -0.022 0.000 2.513 110 Y HA 0.477 5.026 4.550 -0.001 0.000 0.340 110 Y C -1.766 174.126 175.900 -0.013 0.000 1.055 110 Y CA -0.688 57.401 58.100 -0.019 0.000 1.020 110 Y CB 1.825 40.274 38.460 -0.018 0.000 1.301 110 Y HN 0.755 nan 8.280 nan 0.000 0.453 111 E N 3.745 123.402 120.200 -0.904 0.000 2.366 111 E HA 0.783 5.133 4.350 -0.000 0.000 0.278 111 E C -1.302 174.774 176.600 -0.873 0.000 0.923 111 E CA -0.841 55.173 56.400 -0.644 0.000 0.761 111 E CB 2.166 31.688 29.700 -0.296 0.000 1.231 111 E HN 0.991 nan 8.360 nan 0.000 0.443 112 G N 0.924 109.451 108.800 -0.456 0.000 2.441 112 G HA2 0.341 4.300 3.960 -0.000 0.000 0.294 112 G HA3 0.341 4.300 3.960 -0.000 0.000 0.294 112 G C -1.417 173.441 174.900 -0.069 0.000 1.393 112 G CA -1.018 43.930 45.100 -0.254 0.000 0.796 112 G HN 0.277 nan 8.290 nan 0.000 0.494 113 K N 0.524 120.915 120.400 -0.015 0.000 2.187 113 K HA 0.457 4.777 4.320 -0.000 0.000 0.242 113 K C -0.082 176.542 176.600 0.041 0.000 1.179 113 K CA -0.226 56.071 56.287 0.015 0.000 1.097 113 K CB -0.374 32.134 32.500 0.014 0.000 1.634 113 K HN 0.716 nan 8.250 nan 0.000 0.335 114 C N -1.977 117.355 119.300 0.055 0.000 3.336 114 C HA 0.606 5.066 4.460 -0.000 0.000 0.339 114 C C 0.405 175.434 174.990 0.065 0.000 1.468 114 C CA -1.206 57.855 59.018 0.071 0.000 1.287 114 C CB 1.017 28.827 27.740 0.118 0.000 1.682 114 C HN 0.581 nan 8.230 nan 0.000 0.451 115 S N 0.467 116.203 115.700 0.060 0.000 2.624 115 S HA 0.263 4.733 4.470 -0.000 0.000 0.263 115 S C 0.887 175.524 174.600 0.061 0.000 1.287 115 S CA 0.247 58.476 58.200 0.050 0.000 0.990 115 S CB 0.756 63.977 63.200 0.035 0.000 0.950 115 S HN 1.122 nan 8.310 nan 0.000 0.561 116 K N 0.879 121.310 120.400 0.051 0.000 2.057 116 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 116 K C 2.184 178.811 176.600 0.046 0.000 1.049 116 K CA 1.525 57.843 56.287 0.051 0.000 0.931 116 K CB -0.334 32.190 32.500 0.040 0.000 0.714 116 K HN 0.717 nan 8.250 nan 0.000 0.440 117 K N 0.356 120.775 120.400 0.033 0.000 2.057 117 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 117 K C 1.850 178.462 176.600 0.020 0.000 1.049 117 K CA 1.581 57.880 56.287 0.021 0.000 0.931 117 K CB 0.086 32.593 32.500 0.013 0.000 0.714 117 K HN 0.129 nan 8.250 nan 0.000 0.440 118 E N 0.272 120.491 120.200 0.031 0.000 2.106 118 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 118 E C 1.944 178.564 176.600 0.033 0.000 0.984 118 E CA 1.108 57.522 56.400 0.023 0.000 0.806 118 E CB -0.226 29.497 29.700 0.038 0.000 0.750 118 E HN 0.431 nan 8.360 nan 0.000 0.458 119 A N 1.293 124.182 122.820 0.115 0.000 1.902 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 119 A C 2.136 179.786 177.584 0.110 0.000 1.181 119 A CA 1.744 53.920 52.037 0.231 0.000 0.623 119 A CB -0.450 18.702 19.000 0.253 0.000 0.818 119 A HN 0.274 nan 8.150 nan 0.000 0.443 120 E N -0.260 119.974 120.200 0.057 0.000 2.106 120 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 120 E C 2.072 178.660 176.600 -0.021 0.000 0.984 120 E CA 1.265 57.678 56.400 0.021 0.000 0.806 120 E CB -0.109 29.601 29.700 0.015 0.000 0.750 120 E HN 0.620 nan 8.360 nan 0.000 0.458 121 K N -0.127 120.252 120.400 -0.035 0.000 2.026 121 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 121 K C 2.005 178.541 176.600 -0.108 0.000 1.048 121 K CA 1.888 58.139 56.287 -0.060 0.000 0.929 121 K CB -0.114 32.354 32.500 -0.053 0.000 0.713 121 K HN 0.074 nan 8.250 nan 0.000 0.439 122 T N 0.758 115.204 114.554 -0.181 0.000 2.708 122 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 122 T C 1.792 176.339 174.700 -0.254 0.000 1.037 122 T CA 1.336 63.239 62.100 -0.328 0.000 1.146 122 T CB -0.256 68.154 68.868 -0.764 0.000 0.865 122 T HN 0.077 nan 8.240 nan 0.000 0.435 123 V N 1.405 121.225 119.914 -0.157 0.000 2.407 123 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 123 V C 2.563 178.625 176.094 -0.053 0.000 1.055 123 V CA 1.645 63.915 62.300 -0.049 0.000 1.049 123 V CB -0.408 31.440 31.823 0.043 0.000 0.662 123 V HN 0.388 nan 8.190 nan 0.000 0.455 124 R N -0.397 120.066 120.500 -0.061 0.000 2.075 124 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 124 R C 2.225 178.483 176.300 -0.071 0.000 1.126 124 R CA 1.834 57.897 56.100 -0.062 0.000 0.963 124 R CB -0.306 29.960 30.300 -0.056 0.000 0.858 124 R HN 0.609 nan 8.270 nan 0.000 0.435 125 E N 0.465 120.618 120.200 -0.079 0.000 2.110 125 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 125 E C 2.024 178.586 176.600 -0.064 0.000 0.988 125 E CA 1.298 57.655 56.400 -0.072 0.000 0.804 125 E CB -0.059 29.590 29.700 -0.084 0.000 0.745 125 E HN 0.298 nan 8.360 nan 0.000 0.458 126 M N 0.377 119.934 119.600 -0.071 0.000 2.159 126 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 126 M C 2.452 178.737 176.300 -0.026 0.000 1.063 126 M CA 1.467 56.739 55.300 -0.047 0.000 1.110 126 M CB -0.171 32.405 32.600 -0.039 0.000 1.374 126 M HN 0.134 nan 8.290 nan 0.000 0.411 127 A N 0.205 123.002 122.820 -0.038 0.000 1.898 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 127 A C 2.134 179.686 177.584 -0.053 0.000 1.181 127 A CA 1.853 53.863 52.037 -0.045 0.000 0.620 127 A CB -0.596 18.350 19.000 -0.090 0.000 0.819 127 A HN 0.437 nan 8.150 nan 0.000 0.442 128 K N -0.277 120.084 120.400 -0.065 0.000 2.026 128 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 128 K C 1.798 178.421 176.600 0.039 0.000 1.048 128 K CA 1.574 57.840 56.287 -0.036 0.000 0.929 128 K CB -0.326 32.150 32.500 -0.039 0.000 0.713 128 K HN 0.488 nan 8.250 nan 0.000 0.439 129 I N 0.602 121.179 120.570 0.012 0.000 2.264 129 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 129 I C 2.379 178.510 176.117 0.023 0.000 1.111 129 I CA 1.442 62.749 61.300 0.011 0.000 1.382 129 I CB -0.525 37.468 38.000 -0.012 0.000 1.060 129 I HN 0.402 nan 8.210 nan 0.000 0.418 130 G N 0.250 109.076 108.800 0.043 0.000 2.422 130 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 130 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 130 G C 1.489 176.417 174.900 0.047 0.000 1.146 130 G CA 0.438 45.558 45.100 0.033 0.000 0.769 130 G HN 0.207 nan 8.290 nan 0.000 0.547 131 F N 1.329 121.213 119.950 -0.109 0.000 2.206 131 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 131 F C 2.718 178.460 175.800 -0.097 0.000 1.090 131 F CA 0.971 58.917 58.000 -0.090 0.000 1.323 131 F CB -0.245 38.782 39.000 0.045 0.000 1.028 131 F HN 0.268 nan 8.300 nan 0.000 0.492 132 E N -0.426 119.836 120.200 0.104 0.000 2.077 132 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 132 E C 2.227 178.798 176.600 -0.049 0.000 0.989 132 E CA 1.481 57.901 56.400 0.033 0.000 0.800 132 E CB -0.324 29.393 29.700 0.029 0.000 0.746 132 E HN 0.388 nan 8.360 nan 0.000 0.452 133 M N 0.283 119.831 119.600 -0.086 0.000 2.159 133 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 133 M C 2.120 178.288 176.300 -0.219 0.000 1.063 133 M CA 1.488 56.712 55.300 -0.127 0.000 1.110 133 M CB -0.145 32.382 32.600 -0.122 0.000 1.374 133 M HN -0.019 nan 8.290 nan 0.000 0.411 134 R N -0.281 119.980 120.500 -0.398 0.000 2.246 134 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 134 R C 1.080 177.127 176.300 -0.422 0.000 0.984 134 R CA 0.594 56.284 56.100 -0.683 0.000 1.015 134 R CB 0.067 29.368 30.300 -1.665 0.000 0.930 134 R HN 0.554 nan 8.270 nan 0.000 0.475 135 G N 0.743 109.425 108.800 -0.196 0.000 2.198 135 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.257 135 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.257 135 G C -0.694 174.331 174.900 0.208 0.000 1.042 135 G CA -0.171 44.941 45.100 0.020 0.000 0.791 135 G HN 0.133 nan 8.290 nan 0.000 0.502 136 W N 0.433 121.642 121.300 -0.150 0.000 2.512 136 W HA 0.624 5.284 4.660 -0.001 0.000 0.335 136 W C 0.603 177.131 176.519 0.014 0.000 1.088 136 W CA -1.831 55.383 57.345 -0.218 0.000 1.236 136 W CB 0.658 29.701 29.460 -0.695 0.000 1.307 136 W HN 0.179 nan 8.180 nan 0.000 0.567 137 E N 1.669 122.029 120.200 0.266 0.000 2.338 137 E HA 0.189 4.539 4.350 -0.000 0.000 0.272 137 E C -0.796 176.060 176.600 0.426 0.000 1.029 137 E CA -0.722 55.838 56.400 0.265 0.000 0.872 137 E CB 1.226 31.007 29.700 0.136 0.000 1.015 137 E HN 0.148 nan 8.360 nan 0.000 0.417 138 L N 3.502 124.929 121.223 0.339 0.000 2.289 138 L HA 0.108 4.447 4.340 -0.000 0.000 0.285 138 L C 0.671 177.598 176.870 0.095 0.000 1.049 138 L CA 0.420 55.386 54.840 0.210 0.000 0.804 138 L CB 1.127 43.210 42.059 0.040 0.000 1.195 138 L HN 0.614 nan 8.230 nan 0.000 0.428 139 D N 4.036 124.474 120.400 0.063 0.000 2.214 139 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 139 D C 0.143 176.437 176.300 -0.011 0.000 0.973 139 D CA 0.567 54.586 54.000 0.032 0.000 0.880 139 D CB 0.629 41.451 40.800 0.037 0.000 1.031 139 D HN 0.689 nan 8.370 nan 0.000 0.468 140 R N -0.982 119.487 120.500 -0.050 0.000 2.741 140 R HA 0.503 4.843 4.340 -0.000 0.000 0.276 140 R C -1.632 174.599 176.300 -0.115 0.000 1.028 140 R CA -0.758 55.301 56.100 -0.067 0.000 0.865 140 R CB 0.491 30.768 30.300 -0.037 0.000 1.268 140 R HN -0.074 nan 8.270 nan 0.000 0.475 141 I N 1.101 121.611 120.570 -0.100 0.000 2.447 141 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 141 I C -0.483 175.594 176.117 -0.065 0.000 1.023 141 I CA -0.726 60.508 61.300 -0.110 0.000 1.083 141 I CB 2.175 40.104 38.000 -0.119 0.000 1.245 141 I HN 0.520 nan 8.210 nan 0.000 0.434 142 E N 4.850 125.018 120.200 -0.053 0.000 2.191 142 E HA 0.639 4.988 4.350 -0.000 0.000 0.274 142 E C -0.943 175.641 176.600 -0.028 0.000 0.948 142 E CA -0.506 55.875 56.400 -0.032 0.000 0.802 142 E CB 2.334 32.021 29.700 -0.021 0.000 1.137 142 E HN 0.680 nan 8.360 nan 0.000 0.397 143 S N 1.889 117.577 115.700 -0.020 0.000 2.596 143 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 143 S C -0.721 173.875 174.600 -0.008 0.000 1.155 143 S CA -0.971 57.221 58.200 -0.015 0.000 0.827 143 S CB 1.142 64.332 63.200 -0.017 0.000 1.130 143 S HN 0.569 nan 8.310 nan 0.000 0.467 144 I N -2.190 118.377 120.570 -0.005 0.000 3.006 144 I HA 1.006 5.176 4.170 -0.000 0.000 0.306 144 I C -0.915 175.205 176.117 0.005 0.000 1.250 144 I CA -1.333 59.967 61.300 -0.000 0.000 0.996 144 I CB 1.562 39.560 38.000 -0.003 0.000 1.261 144 I HN 1.114 nan 8.210 nan 0.000 0.442 145 A N 2.931 125.760 122.820 0.014 0.000 2.594 145 A HA 0.900 5.220 4.320 -0.000 0.000 0.291 145 A C -1.793 175.810 177.584 0.031 0.000 1.105 145 A CA -0.709 51.343 52.037 0.026 0.000 0.694 145 A CB 2.094 21.118 19.000 0.040 0.000 1.291 145 A HN 1.192 nan 8.150 nan 0.000 0.410 146 V N 0.663 120.603 119.914 0.042 0.000 2.932 146 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 146 V C -1.167 174.971 176.094 0.073 0.000 1.147 146 V CA -0.276 62.057 62.300 0.055 0.000 0.951 146 V CB 1.970 33.828 31.823 0.058 0.000 1.031 146 V HN 1.208 nan 8.190 nan 0.000 0.426 147 E N 4.297 124.546 120.200 0.081 0.000 2.263 147 E HA 0.712 5.062 4.350 -0.000 0.000 0.264 147 E C -1.498 175.192 176.600 0.150 0.000 0.923 147 E CA -0.876 55.582 56.400 0.096 0.000 0.802 147 E CB 2.568 32.306 29.700 0.064 0.000 1.228 147 E HN 0.820 nan 8.360 nan 0.000 0.417 148 H N -0.015 119.074 119.070 0.031 0.000 2.966 148 H HA 0.303 4.858 4.556 -0.001 0.000 0.347 148 H C -1.557 173.786 175.328 0.025 0.000 1.048 148 H CA -0.454 55.611 56.048 0.029 0.000 1.295 148 H CB 2.194 31.979 29.762 0.037 0.000 1.744 148 H HN 0.498 nan 8.280 nan 0.000 0.513 149 T N 5.362 119.682 114.554 -0.390 0.000 2.762 149 T HA 0.210 4.559 4.350 -0.000 0.000 0.303 149 T C -0.140 174.350 174.700 -0.350 0.000 0.977 149 T CA -0.601 61.351 62.100 -0.247 0.000 0.961 149 T CB 0.305 69.073 68.868 -0.167 0.000 0.944 149 T HN 0.371 nan 8.240 nan 0.000 0.481 150 V N 4.861 124.720 119.914 -0.092 0.000 2.557 150 V HA -0.005 4.115 4.120 -0.000 0.000 0.301 150 V C 1.356 177.443 176.094 -0.012 0.000 1.026 150 V CA 0.602 62.919 62.300 0.028 0.000 1.137 150 V CB 0.195 32.074 31.823 0.094 0.000 0.917 150 V HN 0.913 nan 8.190 nan 0.000 0.484 151 E N 3.365 123.574 120.200 0.015 0.000 2.079 151 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 151 E C 1.485 178.102 176.600 0.028 0.000 0.961 151 E CA 0.480 56.884 56.400 0.007 0.000 0.823 151 E CB 0.268 29.975 29.700 0.011 0.000 0.789 151 E HN 0.560 nan 8.360 nan 0.000 0.459 152 K N -0.517 119.914 120.400 0.052 0.000 2.703 152 K HA 0.349 4.669 4.320 -0.000 0.000 0.196 152 K C -0.760 175.873 176.600 0.057 0.000 1.457 152 K CA 0.213 56.526 56.287 0.044 0.000 1.115 152 K CB 1.080 33.602 32.500 0.036 0.000 1.661 152 K HN -0.007 nan 8.250 nan 0.000 0.552 153 L N 1.014 122.283 121.223 0.077 0.000 2.611 153 L HA 0.632 4.972 4.340 -0.000 0.000 0.263 153 L C -1.096 175.832 176.870 0.097 0.000 0.969 153 L CA -0.632 54.254 54.840 0.076 0.000 0.894 153 L CB 1.582 43.671 42.059 0.051 0.000 1.229 153 L HN 0.284 nan 8.230 nan 0.000 0.416 154 G N 1.923 110.798 108.800 0.125 0.000 2.537 154 G HA2 0.641 4.601 3.960 -0.000 0.000 0.308 154 G HA3 0.641 4.601 3.960 -0.000 0.000 0.308 154 G C -1.800 173.091 174.900 -0.015 0.000 1.237 154 G CA -0.581 44.554 45.100 0.058 0.000 0.968 154 G HN 0.609 nan 8.290 nan 0.000 0.481 155 C N 0.484 119.671 119.300 -0.187 0.000 2.535 155 C HA 0.853 5.313 4.460 -0.000 0.000 0.319 155 C C 0.119 175.072 174.990 -0.061 0.000 1.171 155 C CA -0.123 58.885 59.018 -0.017 0.000 1.394 155 C CB 0.248 28.029 27.740 0.069 0.000 1.990 155 C HN 1.168 nan 8.230 nan 0.000 0.466 156 A N 4.832 127.707 122.820 0.092 0.000 2.318 156 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 156 A C -1.182 176.550 177.584 0.246 0.000 1.170 156 A CA -0.353 51.754 52.037 0.116 0.000 0.810 156 A CB 0.754 19.819 19.000 0.108 0.000 1.198 156 A HN 1.289 nan 8.150 nan 0.000 0.484 157 F N 1.982 121.948 119.950 0.026 0.000 2.569 157 F HA 0.723 5.249 4.527 -0.001 0.000 0.312 157 F C -0.328 175.490 175.800 0.030 0.000 1.109 157 F CA -0.310 57.719 58.000 0.048 0.000 0.919 157 F CB 1.890 40.820 39.000 -0.117 0.000 1.211 157 F HN 0.849 nan 8.300 nan 0.000 0.446 158 A N 4.045 126.453 122.820 -0.686 0.000 2.455 158 A HA 0.984 5.304 4.320 -0.000 0.000 0.300 158 A C -1.704 175.456 177.584 -0.706 0.000 1.040 158 A CA -0.051 51.674 52.037 -0.520 0.000 0.697 158 A CB 1.278 20.166 19.000 -0.187 0.000 1.265 158 A HN 1.719 nan 8.150 nan 0.000 0.407 159 A N 0.526 123.060 122.820 -0.476 0.000 2.609 159 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 159 A C -0.578 176.973 177.584 -0.056 0.000 1.096 159 A CA -0.016 51.877 52.037 -0.239 0.000 0.684 159 A CB 1.324 20.197 19.000 -0.211 0.000 1.282 159 A HN 2.471 nan 8.150 nan 0.000 0.412 160 A N 0.589 123.424 122.820 0.024 0.000 2.360 160 A HA 0.717 5.037 4.320 -0.000 0.000 0.309 160 A C 0.080 177.711 177.584 0.078 0.000 1.311 160 A CA 0.228 52.289 52.037 0.039 0.000 0.805 160 A CB 0.134 19.155 19.000 0.036 0.000 1.144 160 A HN 2.248 nan 8.150 nan 0.000 0.486 161 A N 3.406 126.270 122.820 0.074 0.000 2.309 161 A HA 0.627 4.946 4.320 -0.000 0.000 0.290 161 A C -0.132 177.511 177.584 0.099 0.000 1.206 161 A CA -0.238 51.855 52.037 0.093 0.000 0.850 161 A CB 0.000 19.033 19.000 0.055 0.000 1.118 161 A HN 0.816 nan 8.150 nan 0.000 0.523 162 L N 3.187 124.482 121.223 0.121 0.000 2.292 162 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 162 L C 0.140 177.127 176.870 0.194 0.000 1.065 162 L CA -0.285 54.602 54.840 0.079 0.000 0.806 162 L CB 0.934 43.001 42.059 0.013 0.000 1.175 162 L HN 0.870 nan 8.230 nan 0.000 0.431 163 W N 2.557 123.705 121.300 -0.254 0.000 3.163 163 W HA 0.430 5.090 4.660 -0.000 0.000 0.395 163 W C -1.703 174.513 176.519 -0.504 0.000 1.100 163 W CA -0.695 56.489 57.345 -0.269 0.000 1.134 163 W CB 2.072 31.520 29.460 -0.020 0.000 1.496 163 W HN 0.176 nan 8.180 nan 0.000 0.605 164 Y N 2.140 122.097 120.300 -0.570 0.000 2.425 164 Y HA 0.317 4.866 4.550 -0.001 0.000 0.344 164 Y C 0.488 176.267 175.900 -0.202 0.000 0.969 164 Y CA -1.076 56.776 58.100 -0.412 0.000 1.052 164 Y CB 1.814 39.918 38.460 -0.594 0.000 1.215 164 Y HN -0.034 nan 8.280 nan 0.000 0.451 165 K N 0.000 120.423 120.400 0.038 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.319 56.287 0.054 0.000 0.838 165 K CB 0.000 32.518 32.500 0.030 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543