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 3k4w_1_J DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.817 176.870 -0.089 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 2 K N 5.781 126.093 120.400 -0.147 0.000 2.316 2 K HA 0.888 5.196 4.320 -0.019 0.000 0.251 2 K C -1.696 174.809 176.600 -0.158 0.000 0.934 2 K CA -0.712 55.455 56.287 -0.199 0.000 0.802 2 K CB 1.899 34.207 32.500 -0.320 0.000 1.171 2 K HN 0.618 nan 8.250 nan 0.000 0.426 3 I N 4.485 124.989 120.570 -0.110 0.000 2.619 3 I HA 0.344 4.502 4.170 -0.019 0.000 0.292 3 I C -0.753 175.360 176.117 -0.006 0.000 1.100 3 I CA -1.031 60.212 61.300 -0.093 0.000 1.043 3 I CB 2.236 40.064 38.000 -0.288 0.000 1.239 3 I HN 0.571 nan 8.210 nan 0.000 0.420 4 I N 4.408 125.040 120.570 0.102 0.000 2.328 4 I HA 0.186 4.345 4.170 -0.019 0.000 0.287 4 I C -0.385 175.922 176.117 0.317 0.000 1.012 4 I CA -0.377 61.037 61.300 0.190 0.000 1.195 4 I CB 1.102 39.235 38.000 0.222 0.000 1.350 4 I HN 0.470 nan 8.210 nan 0.000 0.464 5 D N 5.698 126.268 120.400 0.283 0.000 2.352 5 D HA 0.025 4.654 4.640 -0.019 0.000 0.245 5 D C 0.568 176.978 176.300 0.182 0.000 1.224 5 D CA 0.050 54.240 54.000 0.317 0.000 0.879 5 D CB 0.556 41.478 40.800 0.205 0.000 1.057 5 D HN 0.350 nan 8.370 nan 0.000 0.491 6 F N 3.396 123.381 119.950 0.058 0.000 2.699 6 F HA 0.064 4.579 4.527 -0.019 0.000 0.298 6 F C 1.195 176.981 175.800 -0.023 0.000 1.154 6 F CA 0.527 58.538 58.000 0.019 0.000 1.457 6 F CB 0.271 39.275 39.000 0.006 0.000 1.106 6 F HN 0.253 nan 8.300 nan 0.000 0.585 7 R N 1.181 121.683 120.500 0.002 0.000 2.797 7 R HA 0.359 4.687 4.340 -0.019 0.000 0.274 7 R C -2.098 174.155 176.300 -0.078 0.000 1.652 7 R CA -0.375 55.693 56.100 -0.053 0.000 1.175 7 R CB 0.510 30.783 30.300 -0.045 0.000 1.283 7 R HN 0.174 nan 8.270 nan 0.000 0.513 8 L N 3.735 124.908 121.223 -0.084 0.000 2.376 8 L HA 0.615 4.944 4.340 -0.019 0.000 0.275 8 L C -1.079 175.665 176.870 -0.210 0.000 0.987 8 L CA -0.824 53.971 54.840 -0.075 0.000 0.828 8 L CB 1.471 43.506 42.059 -0.039 0.000 1.249 8 L HN 0.459 nan 8.230 nan 0.000 0.409 9 R N 5.692 126.091 120.500 -0.169 0.000 2.272 9 R HA 0.432 4.761 4.340 -0.019 0.000 0.323 9 R C -2.531 173.578 176.300 -0.319 0.000 1.002 9 R CA -1.792 54.027 56.100 -0.468 0.000 0.900 9 R CB 0.838 31.001 30.300 -0.229 0.000 1.151 9 R HN 0.310 nan 8.270 nan 0.000 0.507 10 P HA 0.180 nan 4.420 nan 0.000 0.278 10 P C -2.497 174.658 177.300 -0.242 0.000 1.238 10 P CA -1.947 60.926 63.100 -0.378 0.000 0.794 10 P CB 0.870 32.146 31.700 -0.707 0.000 0.955 11 P HA 0.278 nan 4.420 nan 0.000 0.231 11 P C -0.875 176.220 177.300 -0.341 0.000 1.811 11 P CA 0.075 62.806 63.100 -0.614 0.000 1.051 11 P CB -0.459 30.931 31.700 -0.517 0.000 1.951 12 A N 2.547 125.258 122.820 -0.182 0.000 2.488 12 A HA 0.716 5.025 4.320 -0.019 0.000 0.298 12 A C 0.259 177.878 177.584 0.057 0.000 1.044 12 A CA -0.559 51.451 52.037 -0.045 0.000 0.693 12 A CB 0.863 19.852 19.000 -0.017 0.000 1.272 12 A HN 0.266 nan 8.150 nan 0.000 0.402 13 M N 0.345 119.969 119.600 0.039 0.000 7.319 13 M HA -0.330 4.138 4.480 -0.019 0.000 0.313 13 M C 1.657 177.967 176.300 0.017 0.000 0.480 13 M CA 2.091 57.417 55.300 0.044 0.000 1.311 13 M CB -1.379 31.269 32.600 0.080 0.000 0.421 13 M HN 1.434 nan 8.290 nan 0.000 0.852 14 G N -0.710 108.076 108.800 -0.025 0.000 2.507 14 G HA2 -0.177 3.771 3.960 -0.019 0.000 0.221 14 G HA3 -0.177 3.771 3.960 -0.019 0.000 0.221 14 G C 0.911 175.704 174.900 -0.178 0.000 1.119 14 G CA 1.771 46.788 45.100 -0.139 0.000 0.751 14 G HN 0.477 nan 8.290 nan 0.000 0.574 15 F N 0.260 120.193 119.950 -0.029 0.000 2.407 15 F HA 0.204 4.723 4.527 -0.014 0.000 0.299 15 F C 2.404 178.262 175.800 0.095 0.000 1.097 15 F CA 0.229 58.249 58.000 0.035 0.000 1.422 15 F CB -0.062 38.972 39.000 0.057 0.000 1.067 15 F HN 0.029 nan 8.300 nan 0.000 0.539 16 L N -0.209 121.079 121.223 0.109 0.000 2.353 16 L HA -0.200 4.129 4.340 -0.019 0.000 0.220 16 L C 1.596 178.518 176.870 0.088 0.000 1.133 16 L CA 0.646 55.506 54.840 0.034 0.000 0.798 16 L CB -0.601 41.419 42.059 -0.066 0.000 0.922 16 L HN 0.104 nan 8.230 nan 0.000 0.445 17 N N 0.192 118.923 118.700 0.051 0.000 2.494 17 N HA 0.038 4.766 4.740 -0.019 0.000 0.182 17 N C 0.621 176.155 175.510 0.040 0.000 1.076 17 N CA 0.462 53.526 53.050 0.022 0.000 0.908 17 N CB 0.014 38.485 38.487 -0.027 0.000 0.967 17 N HN 0.243 nan 8.380 nan 0.000 0.449 18 A N 0.114 122.988 122.820 0.090 0.000 2.322 18 A HA 0.256 4.565 4.320 -0.019 0.000 0.269 18 A C 1.440 179.048 177.584 0.041 0.000 1.094 18 A CA -0.465 51.608 52.037 0.060 0.000 0.807 18 A CB 0.624 19.676 19.000 0.087 0.000 1.047 18 A HN 0.176 nan 8.150 nan 0.000 0.487 19 R N 0.691 121.192 120.500 0.002 0.000 2.117 19 R HA -0.195 4.134 4.340 -0.019 0.000 0.243 19 R C 1.786 178.046 176.300 -0.067 0.000 1.143 19 R CA 2.164 58.254 56.100 -0.016 0.000 0.968 19 R CB -0.736 29.555 30.300 -0.015 0.000 0.863 19 R HN 0.896 nan 8.270 nan 0.000 0.444 20 I N -2.506 117.979 120.570 -0.142 0.000 2.399 20 I HA -0.255 3.903 4.170 -0.019 0.000 0.254 20 I C 1.016 176.848 176.117 -0.474 0.000 1.146 20 I CA 1.549 62.651 61.300 -0.330 0.000 1.412 20 I CB -0.317 37.395 38.000 -0.480 0.000 1.076 20 I HN 0.080 nan 8.210 nan 0.000 0.432 21 Y N 1.301 121.574 120.300 -0.046 0.000 2.535 21 Y HA 0.074 4.612 4.550 -0.021 0.000 0.266 21 Y C 2.862 178.745 175.900 -0.028 0.000 1.088 21 Y CA 0.865 58.939 58.100 -0.043 0.000 1.285 21 Y CB -0.405 38.041 38.460 -0.023 0.000 1.166 21 Y HN 0.263 nan 8.280 nan 0.000 0.525 22 T N -1.985 112.634 114.554 0.109 0.000 2.985 22 T HA 0.042 4.381 4.350 -0.019 0.000 0.266 22 T C 1.076 175.796 174.700 0.033 0.000 1.076 22 T CA 0.573 62.712 62.100 0.063 0.000 1.135 22 T CB 0.014 68.908 68.868 0.043 0.000 0.890 22 T HN -0.137 nan 8.240 nan 0.000 0.480 23 R N 1.720 122.227 120.500 0.011 0.000 2.860 23 R HA 0.329 4.658 4.340 -0.019 0.000 0.282 23 R C -2.320 173.971 176.300 -0.015 0.000 1.408 23 R CA -2.492 53.608 56.100 0.001 0.000 1.636 23 R CB 0.658 30.957 30.300 -0.002 0.000 1.187 23 R HN 0.299 nan 8.270 nan 0.000 0.611 24 P HA -0.186 nan 4.420 nan 0.000 0.218 24 P C 0.965 178.257 177.300 -0.013 0.000 1.148 24 P CA 1.214 64.306 63.100 -0.014 0.000 0.822 24 P CB 0.295 32.002 31.700 0.012 0.000 0.784 25 D N 0.236 120.636 120.400 0.000 0.000 2.104 25 D HA -0.183 4.446 4.640 -0.019 0.000 0.194 25 D C 1.860 178.169 176.300 0.015 0.000 0.994 25 D CA 1.387 55.392 54.000 0.008 0.000 0.830 25 D CB -1.156 39.651 40.800 0.011 0.000 0.959 25 D HN 0.212 nan 8.370 nan 0.000 0.452 26 I N 0.132 120.711 120.570 0.016 0.000 2.353 26 I HA -0.127 4.031 4.170 -0.019 0.000 0.248 26 I C 2.974 179.123 176.117 0.053 0.000 1.119 26 I CA 0.555 61.877 61.300 0.038 0.000 1.417 26 I CB -0.376 37.647 38.000 0.037 0.000 1.078 26 I HN -0.017 nan 8.210 nan 0.000 0.421 27 R N 1.461 121.955 120.500 -0.010 0.000 2.062 27 R HA -0.134 4.195 4.340 -0.019 0.000 0.229 27 R C 2.062 178.353 176.300 -0.016 0.000 1.128 27 R CA 1.539 57.601 56.100 -0.064 0.000 0.960 27 R CB -0.128 30.065 30.300 -0.179 0.000 0.855 27 R HN 0.315 nan 8.270 nan 0.000 0.432 28 N N 0.855 119.546 118.700 -0.015 0.000 2.205 28 N HA -0.183 4.546 4.740 -0.019 0.000 0.186 28 N C 1.764 177.303 175.510 0.048 0.000 1.015 28 N CA 1.122 54.176 53.050 0.006 0.000 0.862 28 N CB -0.285 38.202 38.487 0.001 0.000 0.986 28 N HN 0.222 nan 8.380 nan 0.000 0.429 29 R N -0.384 120.153 120.500 0.063 0.000 2.081 29 R HA -0.023 4.305 4.340 -0.019 0.000 0.235 29 R C 1.939 178.303 176.300 0.106 0.000 1.131 29 R CA 0.882 57.021 56.100 0.065 0.000 0.960 29 R CB -0.379 29.953 30.300 0.053 0.000 0.856 29 R HN 0.121 nan 8.270 nan 0.000 0.436 30 F N 0.760 120.692 119.950 -0.029 0.000 2.084 30 F HA -0.182 4.333 4.527 -0.020 0.000 0.296 30 F C 2.080 177.859 175.800 -0.036 0.000 1.111 30 F CA 1.900 59.882 58.000 -0.031 0.000 1.224 30 F CB -0.772 38.199 39.000 -0.050 0.000 0.991 30 F HN -0.035 nan 8.300 nan 0.000 0.471 31 T N 0.782 115.513 114.554 0.296 0.000 2.635 31 T HA -0.258 4.080 4.350 -0.019 0.000 0.267 31 T C 2.112 176.904 174.700 0.154 0.000 1.040 31 T CA 2.022 64.227 62.100 0.175 0.000 1.156 31 T CB -0.354 68.544 68.868 0.049 0.000 0.863 31 T HN 0.244 nan 8.240 nan 0.000 0.430 32 R N 0.609 121.167 120.500 0.096 0.000 2.096 32 R HA -0.069 4.260 4.340 -0.019 0.000 0.235 32 R C 2.726 179.037 176.300 0.019 0.000 1.127 32 R CA 1.274 57.402 56.100 0.048 0.000 0.968 32 R CB -0.281 30.037 30.300 0.030 0.000 0.861 32 R HN 0.487 nan 8.270 nan 0.000 0.440 33 Q N 0.846 120.653 119.800 0.012 0.000 2.124 33 Q HA -0.134 4.195 4.340 -0.019 0.000 0.202 33 Q C 2.097 178.080 176.000 -0.028 0.000 0.977 33 Q CA 1.183 56.965 55.803 -0.037 0.000 0.850 33 Q CB 0.002 28.674 28.738 -0.110 0.000 0.901 33 Q HN 0.368 nan 8.270 nan 0.000 0.429 34 L N -1.205 120.032 121.223 0.023 0.000 2.191 34 L HA -0.107 4.221 4.340 -0.019 0.000 0.212 34 L C 1.186 178.046 176.870 -0.016 0.000 1.103 34 L CA 1.146 56.018 54.840 0.053 0.000 0.769 34 L CB -0.100 42.063 42.059 0.173 0.000 0.908 34 L HN 0.653 nan 8.230 nan 0.000 0.438 35 G N -1.704 107.043 108.800 -0.088 0.000 2.145 35 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.145 35 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.145 35 G C -0.198 174.442 174.900 -0.434 0.000 1.017 35 G CA -0.637 44.346 45.100 -0.195 0.000 0.682 35 G HN 0.083 nan 8.290 nan 0.000 0.504 36 F N 0.743 120.625 119.950 -0.113 0.000 2.483 36 F HA 0.687 5.202 4.527 -0.019 0.000 0.329 36 F C 0.632 176.390 175.800 -0.069 0.000 1.064 36 F CA -1.193 56.724 58.000 -0.138 0.000 0.986 36 F CB 1.178 40.068 39.000 -0.183 0.000 1.218 36 F HN -0.132 nan 8.300 nan 0.000 0.484 37 E N 1.981 122.286 120.200 0.175 0.000 2.331 37 E HA 0.268 4.606 4.350 -0.019 0.000 0.272 37 E C -2.320 174.322 176.600 0.071 0.000 1.036 37 E CA -1.830 54.627 56.400 0.095 0.000 0.864 37 E CB 0.756 30.497 29.700 0.068 0.000 1.035 37 E HN 0.191 nan 8.360 nan 0.000 0.408 38 P HA -0.033 nan 4.420 nan 0.000 0.268 38 P C -0.948 176.350 177.300 -0.003 0.000 1.208 38 P CA 0.157 63.251 63.100 -0.010 0.000 0.777 38 P CB 0.495 32.187 31.700 -0.014 0.000 0.875 39 A N 4.882 127.687 122.820 -0.024 0.000 2.450 39 A HA 0.261 4.569 4.320 -0.019 0.000 0.255 39 A C -1.324 176.286 177.584 0.042 0.000 1.096 39 A CA -0.861 51.199 52.037 0.038 0.000 0.778 39 A CB -0.661 18.419 19.000 0.132 0.000 1.031 39 A HN 0.428 nan 8.150 nan 0.000 0.494 40 P HA -0.218 nan 4.420 nan 0.000 0.216 40 P C 1.737 179.063 177.300 0.044 0.000 1.150 40 P CA 2.176 65.299 63.100 0.038 0.000 0.843 40 P CB 0.067 31.787 31.700 0.033 0.000 0.787 41 S N -1.028 114.714 115.700 0.070 0.000 2.428 41 S HA -0.018 4.441 4.470 -0.019 0.000 0.230 41 S C 2.021 176.681 174.600 0.099 0.000 1.014 41 S CA 0.985 59.227 58.200 0.070 0.000 0.957 41 S CB -1.166 62.069 63.200 0.059 0.000 0.784 41 S HN 0.119 nan 8.310 nan 0.000 0.499 42 A N 1.771 124.662 122.820 0.118 0.000 1.930 42 A HA 0.085 4.394 4.320 -0.019 0.000 0.215 42 A C 2.265 179.900 177.584 0.086 0.000 1.176 42 A CA 0.861 52.963 52.037 0.108 0.000 0.632 42 A CB -0.357 18.593 19.000 -0.084 0.000 0.819 42 A HN 0.467 nan 8.150 nan 0.000 0.445 43 E N 0.438 120.662 120.200 0.040 0.000 2.072 43 E HA -0.133 4.205 4.350 -0.019 0.000 0.191 43 E C 1.358 177.972 176.600 0.023 0.000 0.985 43 E CA 1.010 57.428 56.400 0.029 0.000 0.801 43 E CB -0.226 29.485 29.700 0.018 0.000 0.750 43 E HN 0.626 nan 8.360 nan 0.000 0.452 44 E N 0.780 120.990 120.200 0.017 0.000 2.502 44 E HA -0.035 4.303 4.350 -0.019 0.000 0.194 44 E C 0.006 176.596 176.600 -0.017 0.000 1.062 44 E CA 0.017 56.419 56.400 0.003 0.000 0.867 44 E CB -0.089 29.612 29.700 0.002 0.000 0.888 44 E HN 0.199 nan 8.360 nan 0.000 0.510 45 K N 1.248 121.632 120.400 -0.027 0.000 3.177 45 K HA -0.161 4.148 4.320 -0.019 0.000 0.266 45 K C -0.129 176.405 176.600 -0.111 0.000 0.937 45 K CA 0.612 56.832 56.287 -0.113 0.000 0.702 45 K CB -1.554 30.861 32.500 -0.142 0.000 1.365 45 K HN 0.001 nan 8.250 nan 0.000 0.466 46 S N 0.740 116.396 115.700 -0.074 0.000 2.438 46 S HA 0.337 4.796 4.470 -0.019 0.000 0.316 46 S C 0.765 175.298 174.600 -0.111 0.000 1.084 46 S CA -1.009 57.150 58.200 -0.067 0.000 1.107 46 S CB 1.300 64.481 63.200 -0.031 0.000 0.981 46 S HN 0.345 nan 8.310 nan 0.000 0.466 47 L N 6.123 127.264 121.223 -0.136 0.000 2.056 47 L HA 0.062 4.391 4.340 -0.019 0.000 0.207 47 L C 2.083 178.794 176.870 -0.266 0.000 1.078 47 L CA 2.002 56.686 54.840 -0.260 0.000 0.749 47 L CB -0.948 41.009 42.059 -0.171 0.000 0.901 47 L HN 0.880 nan 8.230 nan 0.000 0.433 48 E N -0.398 119.784 120.200 -0.030 0.000 2.038 48 E HA -0.281 4.058 4.350 -0.019 0.000 0.195 48 E C 2.318 178.932 176.600 0.024 0.000 1.000 48 E CA 1.638 58.089 56.400 0.085 0.000 0.803 48 E CB -0.654 29.096 29.700 0.083 0.000 0.750 48 E HN 0.461 nan 8.360 nan 0.000 0.448 49 L N 0.467 121.678 121.223 -0.020 0.000 2.127 49 L HA -0.187 4.141 4.340 -0.019 0.000 0.211 49 L C 2.708 179.536 176.870 -0.071 0.000 1.089 49 L CA 0.951 55.777 54.840 -0.023 0.000 0.757 49 L CB -0.266 41.786 42.059 -0.012 0.000 0.899 49 L HN 0.339 nan 8.230 nan 0.000 0.434 50 M N -0.964 118.533 119.600 -0.172 0.000 2.086 50 M HA -0.250 4.219 4.480 -0.019 0.000 0.261 50 M C 2.278 178.385 176.300 -0.322 0.000 1.067 50 M CA 1.995 57.111 55.300 -0.306 0.000 1.116 50 M CB -0.215 32.120 32.600 -0.443 0.000 1.348 50 M HN 0.101 nan 8.290 nan 0.000 0.407 51 F N 1.198 121.062 119.950 -0.144 0.000 2.161 51 F HA -0.208 4.307 4.527 -0.019 0.000 0.300 51 F C 2.302 178.028 175.800 -0.122 0.000 1.089 51 F CA 1.509 59.411 58.000 -0.162 0.000 1.282 51 F CB -1.009 37.885 39.000 -0.176 0.000 1.010 51 F HN 0.291 nan 8.300 nan 0.000 0.485 52 E N 0.023 120.276 120.200 0.089 0.000 2.085 52 E HA -0.236 4.102 4.350 -0.019 0.000 0.194 52 E C 2.083 178.684 176.600 0.002 0.000 0.994 52 E CA 1.620 58.041 56.400 0.034 0.000 0.801 52 E CB -0.319 29.395 29.700 0.024 0.000 0.743 52 E HN 0.535 nan 8.360 nan 0.000 0.453 53 E N 0.412 120.595 120.200 -0.028 0.000 2.072 53 E HA -0.160 4.178 4.350 -0.019 0.000 0.191 53 E C 2.090 178.659 176.600 -0.052 0.000 0.985 53 E CA 0.767 57.143 56.400 -0.040 0.000 0.801 53 E CB -0.046 29.615 29.700 -0.064 0.000 0.750 53 E HN 0.205 nan 8.360 nan 0.000 0.452 54 M N 0.318 119.869 119.600 -0.082 0.000 2.065 54 M HA -0.229 4.240 4.480 -0.019 0.000 0.259 54 M C 2.338 178.618 176.300 -0.034 0.000 1.069 54 M CA 1.877 57.135 55.300 -0.069 0.000 1.110 54 M CB -0.119 32.444 32.600 -0.061 0.000 1.328 54 M HN 0.166 nan 8.290 nan 0.000 0.405 55 A N -0.495 122.314 122.820 -0.017 0.000 1.968 55 A HA 0.035 4.344 4.320 -0.019 0.000 0.217 55 A C 2.193 179.766 177.584 -0.018 0.000 1.169 55 A CA 1.543 53.565 52.037 -0.024 0.000 0.638 55 A CB -0.845 18.142 19.000 -0.023 0.000 0.812 55 A HN 0.575 nan 8.150 nan 0.000 0.446 56 A N -0.165 122.649 122.820 -0.009 0.000 1.930 56 A HA 0.226 4.535 4.320 -0.019 0.000 0.217 56 A C 2.359 179.947 177.584 0.005 0.000 1.175 56 A CA 1.768 53.806 52.037 0.001 0.000 0.627 56 A CB -0.721 18.285 19.000 0.009 0.000 0.815 56 A HN 0.983 nan 8.150 nan 0.000 0.443 57 A N -2.103 120.719 122.820 0.003 0.000 2.123 57 A HA 0.391 4.700 4.320 -0.019 0.000 0.214 57 A C 1.886 179.462 177.584 -0.014 0.000 1.152 57 A CA 1.386 53.432 52.037 0.015 0.000 0.728 57 A CB -0.702 18.319 19.000 0.034 0.000 0.814 57 A HN 1.865 nan 8.150 nan 0.000 0.464 58 G N -1.257 107.524 108.800 -0.032 0.000 2.157 58 G HA2 -0.190 3.758 3.960 -0.019 0.000 0.239 58 G HA3 -0.190 3.758 3.960 -0.019 0.000 0.239 58 G C 0.065 174.918 174.900 -0.077 0.000 0.982 58 G CA 0.091 45.159 45.100 -0.055 0.000 0.650 58 G HN 0.436 nan 8.290 nan 0.000 0.527 59 I N 1.041 121.573 120.570 -0.063 0.000 2.337 59 I HA 0.252 4.410 4.170 -0.019 0.000 0.291 59 I C 1.374 177.455 176.117 -0.061 0.000 1.046 59 I CA -0.142 61.124 61.300 -0.057 0.000 1.324 59 I CB 1.250 39.240 38.000 -0.017 0.000 1.409 59 I HN 0.174 nan 8.210 nan 0.000 0.494 60 E N 4.583 124.744 120.200 -0.065 0.000 2.251 60 E HA 0.068 4.407 4.350 -0.019 0.000 0.194 60 E C -0.055 176.488 176.600 -0.094 0.000 0.964 60 E CA 0.643 56.994 56.400 -0.082 0.000 0.868 60 E CB 0.609 30.260 29.700 -0.083 0.000 0.828 60 E HN 0.648 nan 8.360 nan 0.000 0.481 61 Q N -1.632 118.142 119.800 -0.043 0.000 2.462 61 Q HA 0.601 4.930 4.340 -0.019 0.000 0.285 61 Q C -0.853 175.180 176.000 0.055 0.000 1.035 61 Q CA -0.755 55.025 55.803 -0.038 0.000 0.799 61 Q CB 2.440 31.215 28.738 0.061 0.000 1.452 61 Q HN 0.100 nan 8.270 nan 0.000 0.404 62 G N -0.223 108.635 108.800 0.097 0.000 2.619 62 G HA2 0.612 4.561 3.960 -0.019 0.000 0.296 62 G HA3 0.612 4.561 3.960 -0.019 0.000 0.296 62 G C -1.437 173.564 174.900 0.170 0.000 1.334 62 G CA -0.553 44.641 45.100 0.158 0.000 0.934 62 G HN 0.316 nan 8.290 nan 0.000 0.476 63 V N 0.086 120.001 119.914 0.002 0.000 2.394 63 V HA 0.329 4.438 4.120 -0.019 0.000 0.282 63 V C -0.146 175.884 176.094 -0.106 0.000 1.031 63 V CA -0.659 61.571 62.300 -0.118 0.000 0.881 63 V CB 1.136 32.606 31.823 -0.588 0.000 0.982 63 V HN 0.809 nan 8.190 nan 0.000 0.451 64 C N 5.592 124.860 119.300 -0.052 0.000 2.255 64 C HA 0.626 5.074 4.460 -0.019 0.000 0.326 64 C C 0.291 175.315 174.990 0.056 0.000 1.258 64 C CA -0.703 58.272 59.018 -0.072 0.000 1.676 64 C CB 0.366 28.039 27.740 -0.112 0.000 2.314 64 C HN 0.655 nan 8.230 nan 0.000 0.509 65 V N 4.186 124.151 119.914 0.084 0.000 2.417 65 V HA 0.741 4.849 4.120 -0.019 0.000 0.291 65 V C 0.809 177.055 176.094 0.253 0.000 1.024 65 V CA 0.150 62.524 62.300 0.124 0.000 0.861 65 V CB 1.443 33.301 31.823 0.059 0.000 0.985 65 V HN 1.071 nan 8.190 nan 0.000 0.436 66 G N 3.437 112.331 108.800 0.155 0.000 2.849 66 G HA2 0.674 4.622 3.960 -0.019 0.000 0.174 66 G HA3 0.674 4.622 3.960 -0.019 0.000 0.174 66 G C -0.485 174.432 174.900 0.029 0.000 1.370 66 G CA -0.653 44.472 45.100 0.041 0.000 1.040 66 G HN 0.652 nan 8.290 nan 0.000 0.582 67 R N -0.708 119.775 120.500 -0.029 0.000 2.912 67 R HA 0.213 4.542 4.340 -0.019 0.000 0.278 67 R C -1.122 175.154 176.300 -0.041 0.000 1.533 67 R CA -0.424 55.676 56.100 0.000 0.000 1.061 67 R CB 0.057 30.361 30.300 0.007 0.000 1.313 67 R HN 0.393 nan 8.270 nan 0.000 0.443 68 N N 1.535 120.210 118.700 -0.042 0.000 2.843 68 N HA -0.008 4.721 4.740 -0.019 0.000 0.284 68 N C 0.787 176.226 175.510 -0.118 0.000 1.274 68 N CA 0.494 53.493 53.050 -0.085 0.000 1.045 68 N CB 0.650 39.083 38.487 -0.090 0.000 1.370 68 N HN 0.644 nan 8.380 nan 0.000 0.525 69 S N -1.096 114.549 115.700 -0.092 0.000 2.406 69 S HA -0.068 4.391 4.470 -0.019 0.000 0.228 69 S C 1.286 175.829 174.600 -0.096 0.000 1.020 69 S CA 1.115 59.258 58.200 -0.095 0.000 0.965 69 S CB -0.047 63.126 63.200 -0.045 0.000 0.798 69 S HN 0.306 nan 8.310 nan 0.000 0.488 70 S N -0.438 115.212 115.700 -0.083 0.000 1.616 70 S HA -0.276 4.182 4.470 -0.019 0.000 0.237 70 S C 1.369 175.936 174.600 -0.055 0.000 0.811 70 S CA 1.714 59.870 58.200 -0.072 0.000 1.381 70 S CB -2.304 60.850 63.200 -0.078 0.000 1.728 70 S HN 1.422 nan 8.310 nan 0.000 0.522 71 V N -0.737 119.148 119.914 -0.048 0.000 2.283 71 V HA 0.424 4.533 4.120 -0.019 0.000 0.243 71 V C 0.833 176.911 176.094 -0.026 0.000 1.039 71 V CA 1.713 63.993 62.300 -0.034 0.000 1.016 71 V CB -0.187 31.620 31.823 -0.027 0.000 0.650 71 V HN 0.588 nan 8.190 nan 0.000 0.449 72 L N 0.157 121.366 121.223 -0.022 0.000 2.676 72 L HA 0.581 4.910 4.340 -0.019 0.000 0.262 72 L C 0.400 177.261 176.870 -0.014 0.000 0.932 72 L CA 0.174 55.005 54.840 -0.016 0.000 0.932 72 L CB 1.550 43.603 42.059 -0.009 0.000 1.355 72 L HN 0.643 nan 8.230 nan 0.000 0.421 73 G N 2.161 110.951 108.800 -0.016 0.000 2.147 73 G HA2 -0.275 3.673 3.960 -0.019 0.000 0.244 73 G HA3 -0.275 3.673 3.960 -0.019 0.000 0.244 73 G C 0.201 175.083 174.900 -0.031 0.000 1.005 73 G CA 0.555 45.647 45.100 -0.014 0.000 0.713 73 G HN 0.901 nan 8.290 nan 0.000 0.515 74 S N -1.115 114.557 115.700 -0.047 0.000 2.548 74 S HA 0.633 5.092 4.470 -0.019 0.000 0.277 74 S C 0.044 174.576 174.600 -0.113 0.000 1.315 74 S CA -0.287 57.872 58.200 -0.068 0.000 1.050 74 S CB 2.507 65.665 63.200 -0.069 0.000 0.918 74 S HN 1.027 nan 8.310 nan 0.000 0.497 75 V N 3.723 123.540 119.914 -0.161 0.000 2.304 75 V HA 0.413 4.522 4.120 -0.019 0.000 0.278 75 V C 0.658 176.610 176.094 -0.237 0.000 1.018 75 V CA -0.579 61.547 62.300 -0.290 0.000 0.814 75 V CB 0.416 31.923 31.823 -0.527 0.000 1.021 75 V HN 1.109 nan 8.190 nan 0.000 0.440 76 S N 3.754 119.342 115.700 -0.186 0.000 2.634 76 S HA 0.257 4.715 4.470 -0.019 0.000 0.261 76 S C 1.046 175.575 174.600 -0.118 0.000 1.271 76 S CA -0.458 57.666 58.200 -0.126 0.000 0.985 76 S CB 0.780 63.920 63.200 -0.100 0.000 0.968 76 S HN 0.576 nan 8.310 nan 0.000 0.568 77 N N 1.153 119.807 118.700 -0.078 0.000 2.188 77 N HA -0.073 4.656 4.740 -0.019 0.000 0.184 77 N C 2.049 177.532 175.510 -0.044 0.000 1.018 77 N CA 1.453 54.473 53.050 -0.050 0.000 0.858 77 N CB -1.349 37.120 38.487 -0.030 0.000 0.989 77 N HN 0.800 nan 8.380 nan 0.000 0.426 78 A N 1.649 124.439 122.820 -0.049 0.000 1.927 78 A HA -0.210 4.098 4.320 -0.019 0.000 0.220 78 A C 1.807 179.364 177.584 -0.045 0.000 1.185 78 A CA 1.966 53.978 52.037 -0.040 0.000 0.639 78 A CB -0.478 18.497 19.000 -0.042 0.000 0.820 78 A HN 0.158 nan 8.150 nan 0.000 0.451 79 D N -0.561 119.790 120.400 -0.082 0.000 2.103 79 D HA -0.060 4.568 4.640 -0.019 0.000 0.199 79 D C 2.117 178.361 176.300 -0.093 0.000 0.978 79 D CA 1.362 55.297 54.000 -0.108 0.000 0.829 79 D CB -0.592 40.093 40.800 -0.192 0.000 0.981 79 D HN 0.219 nan 8.370 nan 0.000 0.464 80 V N 1.549 121.394 119.914 -0.114 0.000 2.287 80 V HA -0.248 3.860 4.120 -0.019 0.000 0.248 80 V C 2.524 178.654 176.094 0.060 0.000 1.053 80 V CA 1.944 64.245 62.300 0.001 0.000 1.027 80 V CB -0.888 30.945 31.823 0.018 0.000 0.646 80 V HN 0.193 nan 8.190 nan 0.000 0.447 81 A N -0.081 122.757 122.820 0.030 0.000 1.930 81 A HA -0.065 4.243 4.320 -0.019 0.000 0.217 81 A C 2.436 180.050 177.584 0.050 0.000 1.175 81 A CA 1.884 53.948 52.037 0.044 0.000 0.627 81 A CB -0.764 18.252 19.000 0.026 0.000 0.815 81 A HN 0.585 nan 8.150 nan 0.000 0.443 82 A N -0.532 122.307 122.820 0.032 0.000 1.948 82 A HA -0.066 4.242 4.320 -0.019 0.000 0.220 82 A C 2.237 179.870 177.584 0.082 0.000 1.177 82 A CA 1.945 54.004 52.037 0.038 0.000 0.636 82 A CB -0.874 18.136 19.000 0.016 0.000 0.815 82 A HN 0.383 nan 8.150 nan 0.000 0.449 83 V N -0.480 119.509 119.914 0.124 0.000 2.307 83 V HA -0.196 3.912 4.120 -0.019 0.000 0.245 83 V C 3.061 179.319 176.094 0.274 0.000 1.045 83 V CA 1.854 64.275 62.300 0.201 0.000 1.024 83 V CB -1.104 30.823 31.823 0.172 0.000 0.651 83 V HN 0.630 nan 8.190 nan 0.000 0.449 84 A N -0.256 122.691 122.820 0.212 0.000 1.883 84 A HA -0.259 4.049 4.320 -0.019 0.000 0.217 84 A C 2.252 179.918 177.584 0.137 0.000 1.186 84 A CA 2.033 54.201 52.037 0.218 0.000 0.624 84 A CB -0.492 18.596 19.000 0.147 0.000 0.822 84 A HN 0.534 nan 8.150 nan 0.000 0.444 85 K N -0.379 120.068 120.400 0.079 0.000 2.152 85 K HA -0.120 4.188 4.320 -0.019 0.000 0.206 85 K C 2.193 178.775 176.600 -0.031 0.000 1.048 85 K CA 1.139 57.438 56.287 0.021 0.000 0.933 85 K CB -0.307 32.197 32.500 0.007 0.000 0.721 85 K HN 0.481 nan 8.250 nan 0.000 0.447 86 A N 0.306 123.111 122.820 -0.025 0.000 1.929 86 A HA -0.088 4.220 4.320 -0.019 0.000 0.216 86 A C 0.381 177.643 177.584 -0.537 0.000 1.176 86 A CA 0.994 52.875 52.037 -0.259 0.000 0.628 86 A CB -0.052 18.833 19.000 -0.191 0.000 0.816 86 A HN 0.285 nan 8.150 nan 0.000 0.444 87 Y N -1.023 119.356 120.300 0.131 0.000 2.535 87 Y HA 0.303 4.841 4.550 -0.020 0.000 0.351 87 Y C -2.035 173.843 175.900 -0.037 0.000 1.050 87 Y CA -2.057 56.063 58.100 0.034 0.000 1.168 87 Y CB 1.139 39.650 38.460 0.085 0.000 1.116 87 Y HN 0.199 nan 8.280 nan 0.000 0.654 88 P HA -0.098 nan 4.420 nan 0.000 0.229 88 P C 0.730 177.983 177.300 -0.079 0.000 1.160 88 P CA 1.247 64.341 63.100 -0.009 0.000 0.777 88 P CB 0.426 32.117 31.700 -0.015 0.000 0.814 89 D N -0.720 119.622 120.400 -0.095 0.000 2.349 89 D HA -0.067 4.562 4.640 -0.019 0.000 0.224 89 D C 1.350 177.511 176.300 -0.232 0.000 1.029 89 D CA 0.578 54.496 54.000 -0.136 0.000 0.879 89 D CB -0.071 40.661 40.800 -0.114 0.000 0.906 89 D HN 0.115 nan 8.370 nan 0.000 0.528 90 K N -0.674 119.532 120.400 -0.323 0.000 2.387 90 K HA 0.159 4.468 4.320 -0.019 0.000 0.197 90 K C -0.284 175.906 176.600 -0.683 0.000 1.127 90 K CA 0.175 56.102 56.287 -0.599 0.000 0.950 90 K CB 0.951 32.919 32.500 -0.887 0.000 1.017 90 K HN 0.065 nan 8.250 nan 0.000 0.519 91 F N 1.435 121.270 119.950 -0.190 0.000 2.539 91 F HA 0.317 4.834 4.527 -0.017 0.000 0.318 91 F C 0.025 175.638 175.800 -0.311 0.000 1.135 91 F CA -1.173 56.717 58.000 -0.184 0.000 0.915 91 F CB 1.203 40.185 39.000 -0.031 0.000 1.176 91 F HN -0.079 nan 8.300 nan 0.000 0.440 92 H N 3.876 123.051 119.070 0.175 0.000 2.594 92 H HA 0.277 4.821 4.556 -0.020 0.000 0.304 92 H C -2.477 172.879 175.328 0.047 0.000 1.068 92 H CA -1.705 54.385 56.048 0.071 0.000 1.308 92 H CB 1.338 31.097 29.762 -0.005 0.000 1.409 92 H HN 0.262 nan 8.280 nan 0.000 0.460 93 P HA 0.110 nan 4.420 nan 0.000 0.279 93 P C -0.257 177.089 177.300 0.077 0.000 1.239 93 P CA -0.354 62.809 63.100 0.106 0.000 0.789 93 P CB 1.676 33.435 31.700 0.099 0.000 0.933 94 V N 2.762 122.711 119.914 0.059 0.000 2.680 94 V HA 0.591 4.699 4.120 -0.019 0.000 0.309 94 V C 0.811 176.937 176.094 0.053 0.000 1.052 94 V CA -0.586 61.742 62.300 0.047 0.000 0.908 94 V CB 2.077 33.915 31.823 0.025 0.000 1.001 94 V HN 0.764 nan 8.190 nan 0.000 0.431 95 G N 2.036 110.867 108.800 0.053 0.000 2.356 95 G HA2 0.524 4.472 3.960 -0.019 0.000 0.298 95 G HA3 0.524 4.472 3.960 -0.019 0.000 0.298 95 G C -0.356 174.576 174.900 0.054 0.000 1.145 95 G CA -0.188 44.938 45.100 0.044 0.000 0.850 95 G HN 0.630 nan 8.290 nan 0.000 0.487 96 S N 0.797 116.522 115.700 0.041 0.000 2.472 96 S HA 0.520 4.978 4.470 -0.019 0.000 0.303 96 S C -0.083 174.538 174.600 0.034 0.000 1.099 96 S CA -0.397 57.842 58.200 0.065 0.000 1.077 96 S CB 1.253 64.496 63.200 0.071 0.000 1.031 96 S HN 0.458 nan 8.310 nan 0.000 0.487 97 I N 2.479 123.096 120.570 0.078 0.000 2.377 97 I HA 0.421 4.579 4.170 -0.019 0.000 0.293 97 I C 0.027 176.092 176.117 -0.088 0.000 0.987 97 I CA -0.277 61.024 61.300 0.002 0.000 1.185 97 I CB 1.574 39.605 38.000 0.051 0.000 1.341 97 I HN 0.623 nan 8.210 nan 0.000 0.455 98 E N 5.824 125.750 120.200 -0.458 0.000 2.409 98 E HA 0.675 5.013 4.350 -0.019 0.000 0.259 98 E C -1.699 174.280 176.600 -1.035 0.000 0.932 98 E CA -0.485 55.195 56.400 -1.200 0.000 0.809 98 E CB 1.453 30.651 29.700 -0.836 0.000 1.341 98 E HN 0.739 nan 8.360 nan 0.000 0.405 99 A N 2.908 125.005 122.820 -1.205 0.000 2.455 99 A HA 0.741 5.049 4.320 -0.019 0.000 0.300 99 A C 0.564 177.957 177.584 -0.318 0.000 1.040 99 A CA 0.016 51.732 52.037 -0.536 0.000 0.697 99 A CB 1.434 20.252 19.000 -0.304 0.000 1.265 99 A HN 0.701 nan 8.150 nan 0.000 0.407 100 A N 1.586 124.300 122.820 -0.177 0.000 1.865 100 A HA 0.236 4.545 4.320 -0.019 0.000 0.217 100 A C 1.468 179.048 177.584 -0.006 0.000 1.191 100 A CA 2.535 54.543 52.037 -0.048 0.000 0.623 100 A CB -0.761 18.215 19.000 -0.040 0.000 0.826 100 A HN 1.857 nan 8.150 nan 0.000 0.444 101 T N -5.387 109.145 114.554 -0.037 0.000 2.907 101 T HA 0.534 4.873 4.350 -0.019 0.000 0.290 101 T C 0.565 175.247 174.700 -0.030 0.000 1.066 101 T CA -0.216 61.874 62.100 -0.017 0.000 1.012 101 T CB 1.801 70.655 68.868 -0.023 0.000 1.184 101 T HN 0.263 nan 8.240 nan 0.000 0.522 102 R N 0.261 120.750 120.500 -0.017 0.000 2.115 102 R HA 0.022 4.350 4.340 -0.019 0.000 0.230 102 R C 2.068 178.335 176.300 -0.054 0.000 1.111 102 R CA 1.206 57.290 56.100 -0.028 0.000 0.976 102 R CB -0.218 30.076 30.300 -0.010 0.000 0.870 102 R HN 0.684 nan 8.270 nan 0.000 0.445 103 K N 0.336 120.708 120.400 -0.048 0.000 2.026 103 K HA -0.179 4.129 4.320 -0.019 0.000 0.208 103 K C 1.994 178.549 176.600 -0.075 0.000 1.048 103 K CA 1.853 58.106 56.287 -0.057 0.000 0.929 103 K CB -0.067 32.407 32.500 -0.043 0.000 0.713 103 K HN 0.208 nan 8.250 nan 0.000 0.439 104 E N 0.069 120.222 120.200 -0.078 0.000 2.049 104 E HA -0.244 4.094 4.350 -0.019 0.000 0.198 104 E C 1.917 178.446 176.600 -0.119 0.000 1.007 104 E CA 1.352 57.692 56.400 -0.100 0.000 0.809 104 E CB -0.088 29.544 29.700 -0.114 0.000 0.749 104 E HN 0.374 nan 8.360 nan 0.000 0.450 105 A N 0.431 123.180 122.820 -0.118 0.000 1.908 105 A HA -0.203 4.105 4.320 -0.019 0.000 0.218 105 A C 2.070 179.572 177.584 -0.137 0.000 1.181 105 A CA 1.578 53.541 52.037 -0.122 0.000 0.627 105 A CB -0.319 18.628 19.000 -0.088 0.000 0.818 105 A HN 0.225 nan 8.150 nan 0.000 0.445 106 M N -0.730 118.780 119.600 -0.149 0.000 2.288 106 M HA 0.077 4.546 4.480 -0.019 0.000 0.266 106 M C 2.437 178.639 176.300 -0.163 0.000 1.072 106 M CA 1.152 56.329 55.300 -0.204 0.000 1.132 106 M CB -1.532 30.939 32.600 -0.216 0.000 1.386 106 M HN 0.466 nan 8.290 nan 0.000 0.432 107 A N 0.194 122.943 122.820 -0.119 0.000 1.902 107 A HA -0.192 4.117 4.320 -0.019 0.000 0.217 107 A C 2.129 179.657 177.584 -0.093 0.000 1.181 107 A CA 1.466 53.446 52.037 -0.096 0.000 0.623 107 A CB -0.643 18.309 19.000 -0.079 0.000 0.818 107 A HN 0.584 nan 8.150 nan 0.000 0.443 108 Q N -1.754 117.985 119.800 -0.102 0.000 2.167 108 Q HA -0.126 4.202 4.340 -0.019 0.000 0.202 108 Q C 2.037 177.993 176.000 -0.073 0.000 0.970 108 Q CA 1.552 57.302 55.803 -0.088 0.000 0.855 108 Q CB -0.243 28.434 28.738 -0.102 0.000 0.911 108 Q HN 0.708 nan 8.270 nan 0.000 0.438 109 M N 0.466 120.006 119.600 -0.100 0.000 2.200 109 M HA -0.179 4.290 4.480 -0.019 0.000 0.265 109 M C 2.000 178.261 176.300 -0.064 0.000 1.066 109 M CA 1.612 56.859 55.300 -0.089 0.000 1.127 109 M CB -0.001 32.478 32.600 -0.202 0.000 1.379 109 M HN -0.025 nan 8.290 nan 0.000 0.420 110 Q N 0.653 120.398 119.800 -0.092 0.000 2.135 110 Q HA -0.230 4.098 4.340 -0.019 0.000 0.204 110 Q C 1.950 177.938 176.000 -0.020 0.000 0.981 110 Q CA 2.391 58.165 55.803 -0.049 0.000 0.856 110 Q CB -0.469 28.233 28.738 -0.060 0.000 0.902 110 Q HN 0.755 nan 8.270 nan 0.000 0.425 111 E N -0.559 119.622 120.200 -0.031 0.000 2.072 111 E HA -0.153 4.185 4.350 -0.019 0.000 0.190 111 E C 1.957 178.553 176.600 -0.007 0.000 0.982 111 E CA 1.087 57.474 56.400 -0.022 0.000 0.803 111 E CB -0.170 29.509 29.700 -0.035 0.000 0.755 111 E HN 0.519 nan 8.360 nan 0.000 0.453 112 I N 1.113 121.682 120.570 -0.002 0.000 2.163 112 I HA -0.318 3.840 4.170 -0.019 0.000 0.243 112 I C 2.540 178.678 176.117 0.035 0.000 1.085 112 I CA 1.014 62.325 61.300 0.019 0.000 1.347 112 I CB -0.243 37.774 38.000 0.028 0.000 1.044 112 I HN 0.169 nan 8.210 nan 0.000 0.408 113 L N -0.045 121.206 121.223 0.046 0.000 2.079 113 L HA -0.263 4.065 4.340 -0.019 0.000 0.210 113 L C 2.252 179.145 176.870 0.039 0.000 1.081 113 L CA 1.314 56.189 54.840 0.058 0.000 0.752 113 L CB -0.726 41.385 42.059 0.086 0.000 0.896 113 L HN 0.312 nan 8.230 nan 0.000 0.433 114 D N 0.304 120.719 120.400 0.025 0.000 2.149 114 D HA -0.154 4.474 4.640 -0.019 0.000 0.198 114 D C 2.168 178.477 176.300 0.015 0.000 0.990 114 D CA 1.236 55.245 54.000 0.016 0.000 0.839 114 D CB 0.032 40.835 40.800 0.005 0.000 0.948 114 D HN 0.323 nan 8.370 nan 0.000 0.460 115 L N -0.276 120.956 121.223 0.015 0.000 2.633 115 L HA 0.007 4.336 4.340 -0.019 0.000 0.235 115 L C 1.599 178.485 176.870 0.027 0.000 1.163 115 L CA 0.586 55.437 54.840 0.018 0.000 0.859 115 L CB -0.238 41.830 42.059 0.015 0.000 0.973 115 L HN 0.136 nan 8.230 nan 0.000 0.451 116 G N 0.553 109.372 108.800 0.031 0.000 2.141 116 G HA2 -0.278 3.670 3.960 -0.019 0.000 0.242 116 G HA3 -0.278 3.670 3.960 -0.019 0.000 0.242 116 G C 0.122 175.049 174.900 0.045 0.000 0.982 116 G CA -0.192 44.929 45.100 0.037 0.000 0.662 116 G HN 0.303 nan 8.290 nan 0.000 0.527 117 I N -0.025 120.573 120.570 0.047 0.000 2.353 117 I HA 0.487 4.646 4.170 -0.019 0.000 0.293 117 I C 1.219 177.370 176.117 0.058 0.000 0.992 117 I CA -0.692 60.641 61.300 0.054 0.000 1.268 117 I CB 1.471 39.502 38.000 0.053 0.000 1.387 117 I HN 0.015 nan 8.210 nan 0.000 0.478 118 R N 6.278 126.810 120.500 0.053 0.000 2.629 118 R HA 0.479 4.807 4.340 -0.019 0.000 0.408 118 R C -0.698 175.630 176.300 0.047 0.000 1.057 118 R CA -0.132 55.999 56.100 0.051 0.000 1.119 118 R CB 0.407 30.728 30.300 0.035 0.000 1.403 118 R HN 0.525 nan 8.270 nan 0.000 0.576 119 I N 0.620 121.222 120.570 0.053 0.000 2.466 119 I HA 0.349 4.508 4.170 -0.019 0.000 0.289 119 I C -0.669 175.489 176.117 0.069 0.000 1.026 119 I CA -1.102 60.231 61.300 0.056 0.000 1.078 119 I CB 2.394 40.420 38.000 0.043 0.000 1.249 119 I HN -0.227 nan 8.210 nan 0.000 0.429 120 V N 5.527 125.492 119.914 0.085 0.000 2.919 120 V HA 0.581 4.689 4.120 -0.019 0.000 0.316 120 V C -1.037 175.124 176.094 0.111 0.000 1.077 120 V CA -0.389 61.969 62.300 0.098 0.000 0.977 120 V CB 2.576 34.468 31.823 0.115 0.000 1.039 120 V HN 0.871 nan 8.190 nan 0.000 0.441 121 N N 3.393 122.166 118.700 0.121 0.000 2.235 121 N HA 0.672 5.401 4.740 -0.019 0.000 0.293 121 N C -1.888 173.727 175.510 0.174 0.000 1.083 121 N CA -0.467 52.662 53.050 0.132 0.000 0.801 121 N CB 1.735 40.288 38.487 0.110 0.000 1.559 121 N HN 0.602 nan 8.380 nan 0.000 0.472 122 L N 1.877 123.209 121.223 0.183 0.000 2.436 122 L HA 0.481 4.809 4.340 -0.019 0.000 0.268 122 L C -0.670 176.286 176.870 0.143 0.000 0.974 122 L CA -0.485 54.495 54.840 0.233 0.000 0.826 122 L CB 2.293 44.485 42.059 0.220 0.000 1.291 122 L HN 0.606 nan 8.230 nan 0.000 0.406 123 E N 3.854 124.142 120.200 0.146 0.000 3.651 123 E HA 0.167 4.506 4.350 -0.019 0.000 0.220 123 E C -2.002 174.352 176.600 -0.410 0.000 1.222 123 E CA -1.304 55.085 56.400 -0.018 0.000 1.114 123 E CB 1.254 31.013 29.700 0.099 0.000 1.278 123 E HN 0.378 nan 8.360 nan 0.000 0.412 124 P HA -0.056 nan 4.420 nan 0.000 0.233 124 P C 1.259 178.034 177.300 -0.876 0.000 1.167 124 P CA 0.571 62.633 63.100 -1.730 0.000 0.770 124 P CB 0.360 31.223 31.700 -1.396 0.000 0.837 125 G N 0.786 109.334 108.800 -0.420 0.000 2.598 125 G HA2 -0.067 3.882 3.960 -0.019 0.000 0.215 125 G HA3 -0.067 3.882 3.960 -0.019 0.000 0.215 125 G C 1.248 175.944 174.900 -0.340 0.000 1.131 125 G CA 0.672 45.559 45.100 -0.356 0.000 0.785 125 G HN 0.368 nan 8.290 nan 0.000 0.539 126 V N -4.635 115.165 119.914 -0.190 0.000 3.319 126 V HA 0.406 4.514 4.120 -0.019 0.000 0.317 126 V C 0.473 176.669 176.094 0.169 0.000 1.411 126 V CA -1.442 60.843 62.300 -0.024 0.000 1.112 126 V CB -0.787 31.058 31.823 0.036 0.000 1.031 126 V HN 0.123 nan 8.190 nan 0.000 0.448 127 W N 0.545 121.820 121.300 -0.043 0.000 2.034 127 W HA 0.628 5.282 4.660 -0.010 0.000 0.357 127 W C 1.843 178.340 176.519 -0.037 0.000 1.326 127 W CA -0.275 57.053 57.345 -0.030 0.000 1.318 127 W CB 0.235 29.684 29.460 -0.017 0.000 1.193 127 W HN 0.185 nan 8.180 nan 0.000 0.620 128 A N 0.742 123.678 122.820 0.194 0.000 1.902 128 A HA -0.099 4.209 4.320 -0.019 0.000 0.217 128 A C 0.899 178.538 177.584 0.093 0.000 1.181 128 A CA 1.795 53.887 52.037 0.093 0.000 0.623 128 A CB -1.216 17.806 19.000 0.037 0.000 0.818 128 A HN 0.463 nan 8.150 nan 0.000 0.443 129 T N 0.666 115.301 114.554 0.134 0.000 2.801 129 T HA 0.526 4.864 4.350 -0.019 0.000 0.306 129 T C -2.804 171.991 174.700 0.159 0.000 1.020 129 T CA -1.851 60.321 62.100 0.119 0.000 0.948 129 T CB 1.415 70.350 68.868 0.111 0.000 0.962 129 T HN 0.193 nan 8.240 nan 0.000 0.465 130 P HA 0.316 nan 4.420 nan 0.000 0.272 130 P C -0.490 176.823 177.300 0.020 0.000 1.223 130 P CA -0.498 62.587 63.100 -0.024 0.000 0.784 130 P CB 0.700 32.266 31.700 -0.224 0.000 0.923 131 M N -0.174 119.388 119.600 -0.063 0.000 2.569 131 M HA 0.467 4.936 4.480 -0.019 0.000 0.279 131 M C -0.830 175.371 176.300 -0.166 0.000 1.253 131 M CA -0.949 54.310 55.300 -0.068 0.000 0.867 131 M CB 2.079 34.666 32.600 -0.021 0.000 1.727 131 M HN 0.175 nan 8.290 nan 0.000 0.467 132 H N 1.230 120.234 119.070 -0.110 0.000 2.607 132 H HA 0.220 4.766 4.556 -0.017 0.000 0.367 132 H C 1.239 176.501 175.328 -0.110 0.000 1.181 132 H CA 0.238 56.125 56.048 -0.267 0.000 1.402 132 H CB 1.966 31.361 29.762 -0.612 0.000 1.474 132 H HN 0.745 nan 8.280 nan 0.000 0.596 133 V N -0.538 119.428 119.914 0.087 0.000 2.970 133 V HA -0.146 3.963 4.120 -0.019 0.000 0.260 133 V C 1.041 177.359 176.094 0.373 0.000 1.100 133 V CA 1.654 64.067 62.300 0.189 0.000 1.122 133 V CB -0.407 31.524 31.823 0.180 0.000 0.721 133 V HN 0.701 nan 8.190 nan 0.000 0.483 134 D N -0.403 120.206 120.400 0.348 0.000 2.336 134 D HA 0.044 4.673 4.640 -0.019 0.000 0.228 134 D C 0.474 176.954 176.300 0.299 0.000 1.120 134 D CA -0.308 53.973 54.000 0.469 0.000 0.839 134 D CB -0.672 40.348 40.800 0.366 0.000 0.932 134 D HN 0.561 nan 8.370 nan 0.000 0.509 135 D N 1.643 122.181 120.400 0.230 0.000 2.443 135 D HA -0.068 4.560 4.640 -0.019 0.000 0.239 135 D C 1.709 178.055 176.300 0.078 0.000 1.136 135 D CA -0.123 53.947 54.000 0.116 0.000 0.879 135 D CB 1.270 42.130 40.800 0.100 0.000 1.195 135 D HN 0.206 nan 8.370 nan 0.000 0.443 136 R N 3.805 124.285 120.500 -0.034 0.000 2.103 136 R HA -0.189 4.139 4.340 -0.019 0.000 0.242 136 R C 1.814 178.146 176.300 0.054 0.000 1.142 136 R CA 1.000 57.040 56.100 -0.099 0.000 0.960 136 R CB -0.298 29.953 30.300 -0.082 0.000 0.858 136 R HN 0.406 nan 8.270 nan 0.000 0.439 137 R N 0.687 121.229 120.500 0.071 0.000 2.159 137 R HA -0.013 4.316 4.340 -0.019 0.000 0.237 137 R C 2.197 178.546 176.300 0.081 0.000 1.131 137 R CA 1.284 57.434 56.100 0.084 0.000 0.982 137 R CB -0.295 30.059 30.300 0.091 0.000 0.868 137 R HN 0.302 nan 8.270 nan 0.000 0.453 138 L N -1.164 120.108 121.223 0.082 0.000 2.418 138 L HA -0.072 4.256 4.340 -0.019 0.000 0.218 138 L C 1.565 178.278 176.870 -0.261 0.000 1.125 138 L CA 0.446 55.207 54.840 -0.132 0.000 0.835 138 L CB -0.201 41.695 42.059 -0.273 0.000 0.953 138 L HN 0.114 nan 8.230 nan 0.000 0.454 139 Y N 0.566 120.805 120.300 -0.100 0.000 2.224 139 Y HA -0.122 4.416 4.550 -0.020 0.000 0.289 139 Y C -0.162 175.777 175.900 0.066 0.000 1.146 139 Y CA 0.789 58.964 58.100 0.126 0.000 1.182 139 Y CB -1.782 36.904 38.460 0.375 0.000 0.983 139 Y HN 0.168 nan 8.280 nan 0.000 0.524 140 P HA -0.192 nan 4.420 nan 0.000 0.218 140 P C 1.816 179.136 177.300 0.032 0.000 1.148 140 P CA 1.248 64.418 63.100 0.115 0.000 0.822 140 P CB -0.068 31.681 31.700 0.082 0.000 0.784 141 L N -1.872 119.293 121.223 -0.097 0.000 2.072 141 L HA -0.139 4.189 4.340 -0.019 0.000 0.205 141 L C 2.058 178.875 176.870 -0.088 0.000 1.079 141 L CA 1.900 56.678 54.840 -0.103 0.000 0.752 141 L CB -1.428 40.516 42.059 -0.191 0.000 0.906 141 L HN -0.080 nan 8.230 nan 0.000 0.436 142 Y N 0.215 120.343 120.300 -0.287 0.000 2.181 142 Y HA -0.093 4.446 4.550 -0.018 0.000 0.288 142 Y C 2.672 178.190 175.900 -0.637 0.000 1.146 142 Y CA 0.788 58.472 58.100 -0.692 0.000 1.164 142 Y CB -1.656 35.872 38.460 -1.554 0.000 0.982 142 Y HN 0.297 nan 8.280 nan 0.000 0.515 143 A N -0.003 122.691 122.820 -0.211 0.000 1.883 143 A HA -0.250 4.059 4.320 -0.019 0.000 0.217 143 A C 2.205 179.877 177.584 0.147 0.000 1.186 143 A CA 1.727 53.872 52.037 0.180 0.000 0.624 143 A CB -1.430 17.767 19.000 0.327 0.000 0.822 143 A HN 0.456 nan 8.150 nan 0.000 0.444 144 F N 0.350 120.304 119.950 0.007 0.000 2.095 144 F HA -0.243 4.274 4.527 -0.017 0.000 0.298 144 F C 2.448 178.253 175.800 0.009 0.000 1.104 144 F CA 1.795 59.803 58.000 0.013 0.000 1.232 144 F CB -0.630 38.370 39.000 -0.000 0.000 0.987 144 F HN 0.300 nan 8.300 nan 0.000 0.475 145 C N 0.307 119.621 119.300 0.023 0.000 2.446 145 C HA -0.137 4.311 4.460 -0.019 0.000 0.277 145 C C 2.747 177.677 174.990 -0.100 0.000 1.275 145 C CA 1.291 60.276 59.018 -0.054 0.000 1.727 145 C CB -1.112 26.675 27.740 0.078 0.000 2.010 145 C HN 0.626 nan 8.230 nan 0.000 0.486 146 E N 0.957 121.126 120.200 -0.051 0.000 2.058 146 E HA -0.244 4.094 4.350 -0.019 0.000 0.194 146 E C 1.451 178.030 176.600 -0.036 0.000 0.997 146 E CA 1.565 57.962 56.400 -0.005 0.000 0.801 146 E CB -0.150 29.614 29.700 0.107 0.000 0.746 146 E HN 0.527 nan 8.360 nan 0.000 0.450 147 D N 0.246 120.611 120.400 -0.059 0.000 2.182 147 D HA -0.128 4.501 4.640 -0.019 0.000 0.201 147 D C 1.228 177.435 176.300 -0.154 0.000 0.986 147 D CA 0.822 54.774 54.000 -0.081 0.000 0.847 147 D CB -0.231 40.526 40.800 -0.071 0.000 0.942 147 D HN 0.257 nan 8.370 nan 0.000 0.467 148 N N -0.342 118.192 118.700 -0.277 0.000 2.280 148 N HA 0.068 4.797 4.740 -0.019 0.000 0.192 148 N C 1.041 176.455 175.510 -0.160 0.000 1.109 148 N CA 0.546 53.426 53.050 -0.284 0.000 0.855 148 N CB 1.322 39.487 38.487 -0.538 0.000 0.974 148 N HN 0.118 nan 8.380 nan 0.000 0.482 149 G N 1.874 110.607 108.800 -0.113 0.000 2.225 149 G HA2 -0.282 3.666 3.960 -0.019 0.000 0.267 149 G HA3 -0.282 3.666 3.960 -0.019 0.000 0.267 149 G C 0.006 174.875 174.900 -0.050 0.000 1.024 149 G CA -0.058 45.006 45.100 -0.061 0.000 0.784 149 G HN 0.335 nan 8.290 nan 0.000 0.507 150 I N 1.742 122.275 120.570 -0.062 0.000 2.322 150 I HA 0.243 4.402 4.170 -0.019 0.000 0.292 150 I C -1.687 174.431 176.117 0.001 0.000 1.060 150 I CA -2.216 59.073 61.300 -0.018 0.000 1.309 150 I CB 1.029 39.034 38.000 0.009 0.000 1.415 150 I HN -0.103 nan 8.210 nan 0.000 0.492 151 P HA 0.020 nan 4.420 nan 0.000 0.265 151 P C -0.780 176.543 177.300 0.038 0.000 1.193 151 P CA -0.012 63.090 63.100 0.003 0.000 0.765 151 P CB 0.518 32.208 31.700 -0.017 0.000 0.823 152 V N 5.228 125.166 119.914 0.040 0.000 2.417 152 V HA 0.335 4.444 4.120 -0.019 0.000 0.291 152 V C 0.416 176.556 176.094 0.076 0.000 1.024 152 V CA -0.543 61.803 62.300 0.076 0.000 0.861 152 V CB 1.326 33.204 31.823 0.091 0.000 0.985 152 V HN 0.388 nan 8.190 nan 0.000 0.436 153 I N 6.598 127.233 120.570 0.107 0.000 2.325 153 I HA 0.464 4.622 4.170 -0.019 0.000 0.291 153 I C 0.113 176.296 176.117 0.110 0.000 1.019 153 I CA -0.050 61.322 61.300 0.119 0.000 1.302 153 I CB 0.966 39.061 38.000 0.158 0.000 1.401 153 I HN 0.645 nan 8.210 nan 0.000 0.485 154 M N 6.036 125.693 119.600 0.094 0.000 2.395 154 M HA 0.537 5.005 4.480 -0.019 0.000 0.307 154 M C -0.839 175.511 176.300 0.084 0.000 1.091 154 M CA -0.744 54.613 55.300 0.095 0.000 0.919 154 M CB 2.387 35.045 32.600 0.097 0.000 1.662 154 M HN 0.504 nan 8.290 nan 0.000 0.440 155 M N 4.285 123.929 119.600 0.074 0.000 2.193 155 M HA 0.265 4.733 4.480 -0.019 0.000 0.342 155 M C -0.247 176.136 176.300 0.138 0.000 1.413 155 M CA 0.429 55.776 55.300 0.078 0.000 1.191 155 M CB 0.542 33.180 32.600 0.063 0.000 1.633 155 M HN 1.002 nan 8.290 nan 0.000 0.458 156 T N 0.626 115.290 114.554 0.184 0.000 3.275 156 T HA 0.507 4.845 4.350 -0.019 0.000 0.298 156 T C 0.201 175.074 174.700 0.288 0.000 0.988 156 T CA -0.199 62.029 62.100 0.213 0.000 0.936 156 T CB 0.242 69.218 68.868 0.180 0.000 1.159 156 T HN 0.661 nan 8.240 nan 0.000 0.519 157 G N -0.832 108.187 108.800 0.363 0.000 2.949 157 G HA2 0.688 4.637 3.960 -0.019 0.000 0.285 157 G HA3 0.688 4.637 3.960 -0.019 0.000 0.285 157 G C 0.438 175.583 174.900 0.408 0.000 1.395 157 G CA -0.144 45.203 45.100 0.412 0.000 0.901 157 G HN 0.902 nan 8.290 nan 0.000 0.519 158 G N 0.362 109.273 108.800 0.185 0.000 2.582 158 G HA2 -0.287 3.662 3.960 -0.019 0.000 0.288 158 G HA3 -0.287 3.662 3.960 -0.019 0.000 0.288 158 G C 0.146 175.165 174.900 0.198 0.000 1.247 158 G CA 0.368 45.439 45.100 -0.047 0.000 0.972 158 G HN 1.012 nan 8.290 nan 0.000 0.557 159 N N 1.942 120.809 118.700 0.277 0.000 3.331 159 N HA 0.508 5.236 4.740 -0.019 0.000 0.303 159 N C 1.221 176.854 175.510 0.206 0.000 1.326 159 N CA 0.810 54.001 53.050 0.235 0.000 1.207 159 N CB 0.512 39.156 38.487 0.261 0.000 1.477 159 N HN 0.893 nan 8.380 nan 0.000 0.541 160 A N -0.694 122.253 122.820 0.211 0.000 2.169 160 A HA 0.402 4.711 4.320 -0.019 0.000 0.212 160 A C 1.122 178.729 177.584 0.038 0.000 1.153 160 A CA 0.848 52.991 52.037 0.176 0.000 0.756 160 A CB 0.201 19.337 19.000 0.227 0.000 0.813 160 A HN 0.438 nan 8.150 nan 0.000 0.471 161 G N -2.153 106.628 108.800 -0.030 0.000 2.749 161 G HA2 0.467 4.415 3.960 -0.019 0.000 0.300 161 G HA3 0.467 4.415 3.960 -0.019 0.000 0.300 161 G C -2.372 172.335 174.900 -0.321 0.000 1.352 161 G CA -0.174 44.666 45.100 -0.434 0.000 0.789 161 G HN -0.148 nan 8.290 nan 0.000 0.509 162 P HA 0.061 nan 4.420 nan 0.000 0.220 162 P C -0.036 177.257 177.300 -0.012 0.000 1.148 162 P CA 1.626 64.612 63.100 -0.190 0.000 0.803 162 P CB 0.008 31.592 31.700 -0.193 0.000 0.782 163 D N -2.838 117.623 120.400 0.100 0.000 2.744 163 D HA 0.139 4.768 4.640 -0.019 0.000 0.304 163 D C 0.610 177.089 176.300 0.300 0.000 1.179 163 D CA -0.892 53.228 54.000 0.200 0.000 1.024 163 D CB -0.061 40.863 40.800 0.207 0.000 1.453 163 D HN -0.184 nan 8.370 nan 0.000 0.529 164 I N 0.047 120.771 120.570 0.257 0.000 3.001 164 I HA -0.153 4.006 4.170 -0.019 0.000 0.268 164 I C 1.572 177.924 176.117 0.392 0.000 1.267 164 I CA 1.495 62.980 61.300 0.309 0.000 1.472 164 I CB -0.132 38.010 38.000 0.237 0.000 1.089 164 I HN 0.643 nan 8.210 nan 0.000 0.468 165 T N -2.218 112.534 114.554 0.329 0.000 2.929 165 T HA -0.220 4.119 4.350 -0.019 0.000 0.271 165 T C 1.508 176.328 174.700 0.200 0.000 1.085 165 T CA 1.084 63.317 62.100 0.221 0.000 1.125 165 T CB -0.691 68.252 68.868 0.126 0.000 0.874 165 T HN 0.432 nan 8.240 nan 0.000 0.494 166 Y N 2.457 122.906 120.300 0.248 0.000 2.583 166 Y HA 0.096 4.635 4.550 -0.018 0.000 0.293 166 Y C 2.592 178.596 175.900 0.174 0.000 1.157 166 Y CA 0.962 59.168 58.100 0.176 0.000 1.315 166 Y CB -0.077 38.391 38.460 0.013 0.000 1.021 166 Y HN 0.470 nan 8.280 nan 0.000 0.536 167 T N -3.573 111.177 114.554 0.327 0.000 3.054 167 T HA 0.055 4.393 4.350 -0.019 0.000 0.255 167 T C 0.431 175.108 174.700 -0.037 0.000 1.035 167 T CA -0.453 61.819 62.100 0.286 0.000 0.941 167 T CB -0.284 68.849 68.868 0.442 0.000 1.026 167 T HN 0.050 nan 8.240 nan 0.000 0.533 168 N N 3.352 121.951 118.700 -0.169 0.000 2.468 168 N HA 0.075 4.803 4.740 -0.019 0.000 0.265 168 N C -1.620 173.525 175.510 -0.608 0.000 1.199 168 N CA -1.392 51.135 53.050 -0.871 0.000 0.928 168 N CB 1.726 39.864 38.487 -0.581 0.000 1.059 168 N HN 0.057 nan 8.380 nan 0.000 0.467 169 P HA -0.129 nan 4.420 nan 0.000 0.228 169 P C 0.835 177.982 177.300 -0.254 0.000 1.151 169 P CA 0.992 63.906 63.100 -0.310 0.000 0.770 169 P CB 0.030 31.620 31.700 -0.183 0.000 0.786 170 E N -0.416 119.539 120.200 -0.408 0.000 2.160 170 E HA -0.248 4.090 4.350 -0.019 0.000 0.195 170 E C 1.546 177.928 176.600 -0.364 0.000 0.991 170 E CA 1.030 57.193 56.400 -0.395 0.000 0.810 170 E CB -0.885 28.505 29.700 -0.517 0.000 0.742 170 E HN 0.367 nan 8.360 nan 0.000 0.466 171 H N 0.766 119.756 119.070 -0.133 0.000 2.307 171 H HA 0.005 4.551 4.556 -0.018 0.000 0.303 171 H C 2.418 177.752 175.328 0.010 0.000 1.073 171 H CA 1.331 57.346 56.048 -0.056 0.000 1.338 171 H CB -0.316 29.412 29.762 -0.057 0.000 1.389 171 H HN 0.217 nan 8.280 nan 0.000 0.503 172 I N 1.147 121.786 120.570 0.115 0.000 2.264 172 I HA -0.274 3.885 4.170 -0.019 0.000 0.248 172 I C 2.132 178.272 176.117 0.038 0.000 1.111 172 I CA 1.399 62.742 61.300 0.071 0.000 1.382 172 I CB -0.072 37.971 38.000 0.072 0.000 1.060 172 I HN 0.082 nan 8.210 nan 0.000 0.418 173 D N 0.660 121.067 120.400 0.011 0.000 2.104 173 D HA -0.219 4.410 4.640 -0.019 0.000 0.194 173 D C 2.333 178.648 176.300 0.025 0.000 0.994 173 D CA 1.477 55.479 54.000 0.003 0.000 0.830 173 D CB 0.006 40.795 40.800 -0.018 0.000 0.959 173 D HN 0.220 nan 8.370 nan 0.000 0.452 174 R N -0.204 120.321 120.500 0.043 0.000 2.096 174 R HA -0.134 4.195 4.340 -0.019 0.000 0.240 174 R C 2.438 178.841 176.300 0.173 0.000 1.139 174 R CA 1.349 57.512 56.100 0.105 0.000 0.952 174 R CB -0.685 29.695 30.300 0.133 0.000 0.854 174 R HN 0.166 nan 8.270 nan 0.000 0.436 175 V N 1.723 121.743 119.914 0.177 0.000 2.255 175 V HA -0.264 3.844 4.120 -0.019 0.000 0.247 175 V C 2.422 178.558 176.094 0.071 0.000 1.051 175 V CA 1.845 64.213 62.300 0.113 0.000 1.018 175 V CB -0.515 31.222 31.823 -0.143 0.000 0.641 175 V HN 0.275 nan 8.190 nan 0.000 0.445 176 L N 0.372 121.608 121.223 0.021 0.000 2.012 176 L HA -0.131 4.198 4.340 -0.019 0.000 0.210 176 L C 2.648 179.530 176.870 0.020 0.000 1.073 176 L CA 1.906 56.757 54.840 0.017 0.000 0.748 176 L CB -1.152 40.911 42.059 0.007 0.000 0.891 176 L HN 0.482 nan 8.230 nan 0.000 0.431 177 G N -0.801 108.006 108.800 0.013 0.000 2.422 177 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.218 177 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.218 177 G C 1.149 176.019 174.900 -0.050 0.000 1.146 177 G CA 0.828 45.924 45.100 -0.007 0.000 0.769 177 G HN 0.319 nan 8.290 nan 0.000 0.547 178 D N -0.372 119.979 120.400 -0.081 0.000 2.323 178 D HA 0.066 4.694 4.640 -0.019 0.000 0.209 178 D C -0.118 175.745 176.300 -0.728 0.000 0.973 178 D CA 0.392 54.200 54.000 -0.320 0.000 0.874 178 D CB 0.142 40.803 40.800 -0.231 0.000 0.930 178 D HN 0.325 nan 8.370 nan 0.000 0.521 179 F N 0.593 120.496 119.950 -0.079 0.000 2.622 179 F HA 0.249 4.765 4.527 -0.018 0.000 0.338 179 F C -1.749 174.014 175.800 -0.062 0.000 1.334 179 F CA -1.805 56.144 58.000 -0.085 0.000 1.179 179 F CB 1.797 40.707 39.000 -0.151 0.000 1.471 179 F HN -0.200 nan 8.300 nan 0.000 0.576 180 P HA -0.058 nan 4.420 nan 0.000 0.233 180 P C 0.216 177.541 177.300 0.042 0.000 1.167 180 P CA 1.100 64.216 63.100 0.027 0.000 0.770 180 P CB 0.474 32.171 31.700 -0.005 0.000 0.837 181 D N -0.219 120.220 120.400 0.064 0.000 2.463 181 D HA 0.136 4.765 4.640 -0.019 0.000 0.224 181 D C 0.190 176.525 176.300 0.059 0.000 1.174 181 D CA -0.142 53.891 54.000 0.055 0.000 0.829 181 D CB 0.519 41.347 40.800 0.047 0.000 0.993 181 D HN 0.178 nan 8.370 nan 0.000 0.497 182 L N 0.983 122.247 121.223 0.068 0.000 2.307 182 L HA 0.333 4.661 4.340 -0.019 0.000 0.284 182 L C -0.266 176.621 176.870 0.030 0.000 1.023 182 L CA -0.118 54.742 54.840 0.035 0.000 0.810 182 L CB 1.848 43.908 42.059 0.001 0.000 1.231 182 L HN -0.301 nan 8.230 nan 0.000 0.423 183 T N 4.630 119.197 114.554 0.023 0.000 2.780 183 T HA 0.536 4.874 4.350 -0.019 0.000 0.294 183 T C -0.469 174.240 174.700 0.016 0.000 0.949 183 T CA -0.226 61.899 62.100 0.042 0.000 1.074 183 T CB 0.786 69.654 68.868 0.001 0.000 0.910 183 T HN 0.395 nan 8.240 nan 0.000 0.501 184 V N 4.464 124.413 119.914 0.058 0.000 2.531 184 V HA 0.423 4.531 4.120 -0.019 0.000 0.301 184 V C -0.226 175.915 176.094 0.079 0.000 1.034 184 V CA -0.829 61.493 62.300 0.037 0.000 0.865 184 V CB 2.073 33.899 31.823 0.004 0.000 0.995 184 V HN 0.665 nan 8.190 nan 0.000 0.424 185 V N 3.502 123.444 119.914 0.046 0.000 2.370 185 V HA 0.375 4.483 4.120 -0.019 0.000 0.283 185 V C 0.483 176.623 176.094 0.076 0.000 1.023 185 V CA -0.273 62.055 62.300 0.047 0.000 0.857 185 V CB 1.829 33.640 31.823 -0.020 0.000 0.985 185 V HN 0.885 nan 8.190 nan 0.000 0.443 186 S N 4.434 120.193 115.700 0.099 0.000 2.411 186 S HA 0.276 4.735 4.470 -0.019 0.000 0.304 186 S C 0.471 175.137 174.600 0.111 0.000 1.098 186 S CA -0.632 57.640 58.200 0.121 0.000 1.068 186 S CB 0.078 63.375 63.200 0.162 0.000 1.032 186 S HN 0.980 nan 8.310 nan 0.000 0.511 187 S N 4.894 120.636 115.700 0.071 0.000 2.548 187 S HA 0.347 4.805 4.470 -0.019 0.000 0.277 187 S C 0.284 174.898 174.600 0.022 0.000 1.315 187 S CA -0.269 57.920 58.200 -0.017 0.000 1.050 187 S CB 0.139 63.267 63.200 -0.120 0.000 0.918 187 S HN 0.918 nan 8.310 nan 0.000 0.497 188 H N 1.189 120.385 119.070 0.209 0.000 3.641 188 H HA -0.170 4.375 4.556 -0.020 0.000 0.193 188 H C 1.256 176.784 175.328 0.334 0.000 1.013 188 H CA 1.059 57.305 56.048 0.331 0.000 1.212 188 H CB -1.819 28.197 29.762 0.424 0.000 1.089 188 H HN 1.800 nan 8.280 nan 0.000 0.339 189 G N 1.110 110.118 108.800 0.346 0.000 2.305 189 G HA2 -0.425 3.523 3.960 -0.019 0.000 0.287 189 G HA3 -0.425 3.523 3.960 -0.019 0.000 0.287 189 G C 0.531 175.735 174.900 0.506 0.000 1.036 189 G CA 1.614 46.922 45.100 0.346 0.000 0.887 189 G HN 0.893 nan 8.290 nan 0.000 0.505 190 N N -3.095 115.864 118.700 0.432 0.000 2.681 190 N HA -0.228 4.500 4.740 -0.019 0.000 0.250 190 N C 0.494 176.305 175.510 0.502 0.000 1.133 190 N CA 1.298 54.599 53.050 0.418 0.000 0.732 190 N CB -0.895 37.787 38.487 0.324 0.000 1.107 190 N HN 0.940 nan 8.380 nan 0.000 0.559 191 W N 1.188 122.705 121.300 0.362 0.000 2.223 191 W HA 0.180 4.828 4.660 -0.021 0.000 0.334 191 W C -1.709 174.869 176.519 0.099 0.000 1.334 191 W CA -1.246 56.251 57.345 0.253 0.000 1.246 191 W CB 0.729 30.321 29.460 0.220 0.000 1.184 191 W HN 0.084 nan 8.180 nan 0.000 0.563 192 P HA 0.054 nan 4.420 nan 0.000 0.266 192 P C -0.653 176.251 177.300 -0.661 0.000 1.381 192 P CA 0.191 62.414 63.100 -1.461 0.000 0.940 192 P CB -0.133 30.470 31.700 -1.829 0.000 1.435 193 W N 0.608 121.774 121.300 -0.224 0.000 1.496 193 W HA 0.181 4.829 4.660 -0.020 0.000 0.422 193 W C 1.298 177.779 176.519 -0.065 0.000 0.638 193 W CA -0.322 56.953 57.345 -0.118 0.000 2.105 193 W CB -0.615 28.815 29.460 -0.051 0.000 1.639 193 W HN -0.243 nan 8.180 nan 0.000 0.304 194 V N 0.778 120.703 119.914 0.019 0.000 2.407 194 V HA -0.255 3.854 4.120 -0.019 0.000 0.245 194 V C 2.290 178.345 176.094 -0.065 0.000 1.041 194 V CA 1.726 63.973 62.300 -0.088 0.000 1.040 194 V CB -0.481 31.172 31.823 -0.283 0.000 0.671 194 V HN 0.377 nan 8.190 nan 0.000 0.455 195 Q N 0.060 119.842 119.800 -0.028 0.000 2.077 195 Q HA -0.303 4.025 4.340 -0.019 0.000 0.206 195 Q C 2.254 178.291 176.000 0.062 0.000 0.989 195 Q CA 2.137 57.940 55.803 0.000 0.000 0.853 195 Q CB -0.243 28.493 28.738 -0.002 0.000 0.907 195 Q HN 0.634 nan 8.270 nan 0.000 0.418 196 E N 0.664 120.933 120.200 0.115 0.000 2.072 196 E HA -0.135 4.203 4.350 -0.019 0.000 0.191 196 E C 1.708 178.420 176.600 0.186 0.000 0.985 196 E CA 0.605 57.098 56.400 0.155 0.000 0.801 196 E CB -0.183 29.614 29.700 0.162 0.000 0.750 196 E HN 0.219 nan 8.360 nan 0.000 0.452 197 I N 0.464 121.138 120.570 0.173 0.000 2.614 197 I HA -0.170 3.988 4.170 -0.019 0.000 0.258 197 I C 1.373 177.607 176.117 0.194 0.000 1.189 197 I CA 0.734 62.144 61.300 0.184 0.000 1.462 197 I CB 0.072 38.217 38.000 0.242 0.000 1.092 197 I HN 0.080 nan 8.210 nan 0.000 0.442 198 I N -0.060 120.615 120.570 0.175 0.000 2.315 198 I HA -0.269 3.889 4.170 -0.019 0.000 0.248 198 I C 2.497 178.802 176.117 0.312 0.000 1.117 198 I CA 1.533 62.990 61.300 0.263 0.000 1.404 198 I CB -1.779 36.344 38.000 0.205 0.000 1.071 198 I HN 0.394 nan 8.210 nan 0.000 0.419 199 H N 1.510 120.649 119.070 0.115 0.000 2.319 199 H HA -0.120 4.425 4.556 -0.019 0.000 0.299 199 H C 2.111 177.523 175.328 0.140 0.000 1.092 199 H CA 2.229 58.315 56.048 0.064 0.000 1.302 199 H CB -0.417 29.341 29.762 -0.007 0.000 1.373 199 H HN 0.009 nan 8.280 nan 0.000 0.497 200 V N 1.298 121.114 119.914 -0.164 0.000 2.252 200 V HA -0.326 3.783 4.120 -0.019 0.000 0.249 200 V C 2.883 178.949 176.094 -0.048 0.000 1.056 200 V CA 2.123 64.308 62.300 -0.191 0.000 1.022 200 V CB -1.589 30.227 31.823 -0.010 0.000 0.641 200 V HN 0.750 nan 8.190 nan 0.000 0.445 201 A N -0.638 122.248 122.820 0.109 0.000 1.917 201 A HA -0.302 4.007 4.320 -0.019 0.000 0.219 201 A C 2.138 179.870 177.584 0.247 0.000 1.182 201 A CA 2.370 54.522 52.037 0.191 0.000 0.633 201 A CB -0.839 18.329 19.000 0.279 0.000 0.819 201 A HN 0.550 nan 8.150 nan 0.000 0.448 202 F N -0.001 119.997 119.950 0.081 0.000 2.134 202 F HA -0.153 4.362 4.527 -0.020 0.000 0.299 202 F C 2.451 178.133 175.800 -0.197 0.000 1.097 202 F CA 2.135 59.974 58.000 -0.269 0.000 1.264 202 F CB -0.102 38.586 39.000 -0.521 0.000 1.001 202 F HN 0.176 nan 8.300 nan 0.000 0.479 203 R N 0.009 120.500 120.500 -0.015 0.000 2.093 203 R HA 0.030 4.358 4.340 -0.019 0.000 0.224 203 R C 0.049 176.299 176.300 -0.084 0.000 1.101 203 R CA 0.488 56.544 56.100 -0.072 0.000 0.979 203 R CB 0.129 30.316 30.300 -0.188 0.000 0.877 203 R HN 0.006 nan 8.270 nan 0.000 0.441 204 R N 1.278 121.739 120.500 -0.066 0.000 2.247 204 R HA 0.204 4.532 4.340 -0.019 0.000 0.329 204 R C -2.083 174.202 176.300 -0.026 0.000 1.014 204 R CA -2.104 53.973 56.100 -0.038 0.000 0.907 204 R CB 1.294 31.582 30.300 -0.021 0.000 1.146 204 R HN 0.195 nan 8.270 nan 0.000 0.499 205 P HA -0.085 nan 4.420 nan 0.000 0.226 205 P C 0.101 177.386 177.300 -0.025 0.000 1.153 205 P CA 0.859 63.931 63.100 -0.045 0.000 0.777 205 P CB 0.455 32.127 31.700 -0.046 0.000 0.794 206 N N -0.545 118.165 118.700 0.018 0.000 2.230 206 N HA 0.071 4.799 4.740 -0.019 0.000 0.202 206 N C 0.289 175.884 175.510 0.143 0.000 1.119 206 N CA -0.247 52.855 53.050 0.086 0.000 0.851 206 N CB 0.313 38.852 38.487 0.087 0.000 0.990 206 N HN 0.160 nan 8.380 nan 0.000 0.497 207 L N 1.179 122.446 121.223 0.073 0.000 2.331 207 L HA 0.257 4.585 4.340 -0.019 0.000 0.278 207 L C -0.900 176.004 176.870 0.057 0.000 1.106 207 L CA -0.322 54.583 54.840 0.107 0.000 0.824 207 L CB 0.029 42.131 42.059 0.071 0.000 1.142 207 L HN -0.010 nan 8.230 nan 0.000 0.443 208 Y N 4.752 125.048 120.300 -0.006 0.000 2.429 208 Y HA 0.590 5.128 4.550 -0.019 0.000 0.342 208 Y C -0.469 175.419 175.900 -0.019 0.000 1.004 208 Y CA -0.802 57.275 58.100 -0.038 0.000 1.075 208 Y CB 1.782 40.179 38.460 -0.106 0.000 1.214 208 Y HN 0.377 nan 8.280 nan 0.000 0.455 209 L N 2.162 123.455 121.223 0.118 0.000 2.322 209 L HA 0.508 4.837 4.340 -0.019 0.000 0.281 209 L C -0.191 176.696 176.870 0.029 0.000 1.014 209 L CA -0.612 54.294 54.840 0.110 0.000 0.815 209 L CB 1.882 44.054 42.059 0.188 0.000 1.247 209 L HN 0.513 nan 8.230 nan 0.000 0.421 210 S N 3.655 119.364 115.700 0.016 0.000 2.130 210 S HA 0.349 4.808 4.470 -0.019 0.000 0.165 210 S C -1.622 172.983 174.600 0.009 0.000 1.677 210 S CA -1.271 56.914 58.200 -0.024 0.000 1.227 210 S CB 0.658 63.829 63.200 -0.048 0.000 1.115 210 S HN 0.417 nan 8.310 nan 0.000 0.452 211 P HA -0.081 nan 4.420 nan 0.000 0.220 211 P C 0.603 177.974 177.300 0.119 0.000 1.148 211 P CA 1.653 64.716 63.100 -0.062 0.000 0.803 211 P CB -0.363 30.985 31.700 -0.586 0.000 0.782 212 D N 0.474 120.906 120.400 0.053 0.000 3.845 212 D HA -0.350 4.278 4.640 -0.019 0.000 0.144 212 D C 1.466 177.780 176.300 0.025 0.000 0.889 212 D CA 1.956 55.932 54.000 -0.038 0.000 1.096 212 D CB -2.135 38.601 40.800 -0.107 0.000 0.515 212 D HN 0.230 nan 8.370 nan 0.000 0.525 213 M N -1.990 117.511 119.600 -0.166 0.000 2.267 213 M HA -0.069 4.399 4.480 -0.019 0.000 0.263 213 M C 1.615 177.811 176.300 -0.174 0.000 1.063 213 M CA 1.626 56.797 55.300 -0.215 0.000 1.090 213 M CB -0.633 31.675 32.600 -0.486 0.000 1.392 213 M HN 0.406 nan 8.290 nan 0.000 0.422 214 Y N 0.680 120.930 120.300 -0.082 0.000 2.529 214 Y HA 0.125 4.663 4.550 -0.020 0.000 0.290 214 Y C 1.909 177.697 175.900 -0.186 0.000 1.177 214 Y CA 0.169 58.023 58.100 -0.411 0.000 1.305 214 Y CB -0.333 37.681 38.460 -0.744 0.000 1.047 214 Y HN 0.248 nan 8.280 nan 0.000 0.522 215 L N -1.085 120.295 121.223 0.262 0.000 2.395 215 L HA -0.031 4.297 4.340 -0.019 0.000 0.218 215 L C 0.209 177.434 176.870 0.591 0.000 1.130 215 L CA 0.720 55.858 54.840 0.496 0.000 0.826 215 L CB -0.529 41.890 42.059 0.600 0.000 0.941 215 L HN 0.182 nan 8.230 nan 0.000 0.451 216 Y N 1.426 121.824 120.300 0.163 0.000 2.486 216 Y HA 0.199 4.738 4.550 -0.019 0.000 0.348 216 Y C 0.993 176.751 175.900 -0.235 0.000 1.000 216 Y CA -0.721 57.195 58.100 -0.308 0.000 1.253 216 Y CB -0.391 37.804 38.460 -0.442 0.000 1.140 216 Y HN 0.335 nan 8.280 nan 0.000 0.526 217 N N 3.716 121.930 118.700 -0.810 0.000 2.716 217 N HA -0.241 4.487 4.740 -0.019 0.000 0.250 217 N C -1.818 173.576 175.510 -0.193 0.000 1.033 217 N CA 1.261 53.964 53.050 -0.579 0.000 0.727 217 N CB -1.079 36.905 38.487 -0.838 0.000 0.950 217 N HN 0.729 nan 8.380 nan 0.000 0.541 218 L N -1.047 120.181 121.223 0.009 0.000 2.341 218 L HA 0.670 4.998 4.340 -0.019 0.000 0.254 218 L C -1.947 175.132 176.870 0.348 0.000 1.040 218 L CA -2.097 52.855 54.840 0.186 0.000 0.837 218 L CB 1.634 43.777 42.059 0.139 0.000 1.425 218 L HN -0.127 nan 8.230 nan 0.000 0.414 219 P HA 0.187 nan 4.420 nan 0.000 0.268 219 P C 0.444 178.016 177.300 0.454 0.000 1.205 219 P CA 0.693 63.997 63.100 0.340 0.000 0.771 219 P CB 0.727 32.550 31.700 0.205 0.000 0.858 220 G N 1.390 110.352 108.800 0.270 0.000 2.175 220 G HA2 -0.326 3.622 3.960 -0.019 0.000 0.244 220 G HA3 -0.326 3.622 3.960 -0.019 0.000 0.244 220 G C 1.044 176.101 174.900 0.262 0.000 0.982 220 G CA 0.675 45.880 45.100 0.175 0.000 0.641 220 G HN 0.697 nan 8.290 nan 0.000 0.527 221 H N 0.722 119.977 119.070 0.307 0.000 2.321 221 H HA 0.236 4.780 4.556 -0.020 0.000 0.300 221 H C 2.718 178.196 175.328 0.250 0.000 1.087 221 H CA 2.869 59.133 56.048 0.361 0.000 1.319 221 H CB -0.265 29.656 29.762 0.265 0.000 1.379 221 H HN 0.632 nan 8.280 nan 0.000 0.501 222 A N 0.475 123.390 122.820 0.160 0.000 1.930 222 A HA -0.146 4.163 4.320 -0.019 0.000 0.217 222 A C 2.035 179.617 177.584 -0.004 0.000 1.175 222 A CA 1.574 53.648 52.037 0.062 0.000 0.627 222 A CB -0.327 18.742 19.000 0.114 0.000 0.815 222 A HN 0.588 nan 8.150 nan 0.000 0.443 223 D N -0.606 119.783 120.400 -0.018 0.000 2.117 223 D HA -0.134 4.495 4.640 -0.019 0.000 0.197 223 D C 1.558 177.815 176.300 -0.071 0.000 0.987 223 D CA 1.169 55.125 54.000 -0.074 0.000 0.829 223 D CB -0.399 40.301 40.800 -0.167 0.000 0.961 223 D HN 0.464 nan 8.370 nan 0.000 0.460 224 F N 0.885 120.846 119.950 0.018 0.000 2.146 224 F HA -0.111 4.404 4.527 -0.019 0.000 0.298 224 F C 2.351 178.104 175.800 -0.079 0.000 1.096 224 F CA 0.393 58.395 58.000 0.003 0.000 1.275 224 F CB -0.345 38.684 39.000 0.047 0.000 1.008 224 F HN -0.077 nan 8.300 nan 0.000 0.480 225 I N 0.188 120.760 120.570 0.004 0.000 2.202 225 I HA -0.288 3.871 4.170 -0.019 0.000 0.242 225 I C 2.461 178.555 176.117 -0.039 0.000 1.091 225 I CA 1.318 62.566 61.300 -0.087 0.000 1.368 225 I CB -1.649 36.227 38.000 -0.208 0.000 1.058 225 I HN 0.284 nan 8.210 nan 0.000 0.410 226 Q N 1.236 121.027 119.800 -0.014 0.000 2.061 226 Q HA -0.223 4.106 4.340 -0.019 0.000 0.204 226 Q C 2.260 178.273 176.000 0.022 0.000 0.984 226 Q CA 2.502 58.313 55.803 0.013 0.000 0.846 226 Q CB -0.099 28.658 28.738 0.032 0.000 0.902 226 Q HN 0.444 nan 8.270 nan 0.000 0.421 227 A N 0.786 123.612 122.820 0.011 0.000 1.933 227 A HA -0.102 4.207 4.320 -0.019 0.000 0.218 227 A C 2.297 179.755 177.584 -0.209 0.000 1.175 227 A CA 1.721 53.685 52.037 -0.122 0.000 0.628 227 A CB -0.948 17.960 19.000 -0.153 0.000 0.814 227 A HN 0.607 nan 8.150 nan 0.000 0.444 228 A N -0.119 122.646 122.820 -0.092 0.000 1.969 228 A HA -0.115 4.193 4.320 -0.019 0.000 0.218 228 A C 1.658 179.201 177.584 -0.068 0.000 1.169 228 A CA 1.396 53.385 52.037 -0.079 0.000 0.635 228 A CB -0.426 18.561 19.000 -0.021 0.000 0.810 228 A HN 0.517 nan 8.150 nan 0.000 0.445 229 N N -0.248 118.425 118.700 -0.046 0.000 2.383 229 N HA 0.007 4.736 4.740 -0.019 0.000 0.192 229 N C 0.879 176.388 175.510 -0.001 0.000 1.141 229 N CA 0.933 53.969 53.050 -0.023 0.000 0.851 229 N CB 0.214 38.693 38.487 -0.013 0.000 0.976 229 N HN 0.704 nan 8.380 nan 0.000 0.465 230 S N -0.230 115.462 115.700 -0.012 0.000 4.228 230 S HA 0.151 4.609 4.470 -0.019 0.000 0.207 230 S C 1.202 175.829 174.600 0.044 0.000 1.152 230 S CA -0.489 57.752 58.200 0.068 0.000 1.645 230 S CB -0.710 62.599 63.200 0.181 0.000 1.307 230 S HN 0.054 nan 8.310 nan 0.000 0.761 231 F N 0.923 120.900 119.950 0.044 0.000 2.408 231 F HA 0.325 4.840 4.527 -0.020 0.000 0.300 231 F C 1.478 177.264 175.800 -0.024 0.000 1.090 231 F CA 0.539 58.538 58.000 -0.002 0.000 1.427 231 F CB -0.250 38.741 39.000 -0.016 0.000 1.070 231 F HN 0.291 nan 8.300 nan 0.000 0.549 232 L N 0.559 121.304 121.223 -0.796 0.000 2.667 232 L HA 0.477 4.805 4.340 -0.019 0.000 0.232 232 L C 2.191 178.883 176.870 -0.296 0.000 1.138 232 L CA 0.422 54.863 54.840 -0.665 0.000 0.921 232 L CB -0.771 40.812 42.059 -0.792 0.000 1.180 232 L HN 0.219 nan 8.230 nan 0.000 0.487 233 A N -0.802 121.900 122.820 -0.197 0.000 1.940 233 A HA -0.189 4.119 4.320 -0.019 0.000 0.219 233 A C 1.687 179.214 177.584 -0.095 0.000 1.176 233 A CA 1.955 53.928 52.037 -0.106 0.000 0.631 233 A CB -0.360 18.600 19.000 -0.066 0.000 0.814 233 A HN 0.470 nan 8.150 nan 0.000 0.446 234 D N -1.155 119.173 120.400 -0.119 0.000 2.349 234 D HA 0.048 4.677 4.640 -0.019 0.000 0.224 234 D C 1.005 177.177 176.300 -0.214 0.000 1.029 234 D CA 0.392 54.327 54.000 -0.109 0.000 0.879 234 D CB 0.043 40.787 40.800 -0.094 0.000 0.906 234 D HN 0.469 nan 8.370 nan 0.000 0.528 235 R N -0.442 119.891 120.500 -0.279 0.000 2.590 235 R HA 0.305 4.634 4.340 -0.019 0.000 0.410 235 R C 0.235 176.417 176.300 -0.197 0.000 1.010 235 R CA -0.120 55.678 56.100 -0.504 0.000 1.155 235 R CB 0.964 30.870 30.300 -0.655 0.000 1.455 235 R HN 0.031 nan 8.270 nan 0.000 0.567 236 M N 1.249 120.812 119.600 -0.062 0.000 2.472 236 M HA 0.460 4.928 4.480 -0.019 0.000 0.331 236 M C -0.772 175.558 176.300 0.051 0.000 1.170 236 M CA -0.655 54.656 55.300 0.019 0.000 1.009 236 M CB 2.171 34.796 32.600 0.042 0.000 1.672 236 M HN -0.118 nan 8.290 nan 0.000 0.453 237 L N 2.393 123.627 121.223 0.019 0.000 2.406 237 L HA 0.438 4.767 4.340 -0.019 0.000 0.270 237 L C -0.763 176.130 176.870 0.038 0.000 0.982 237 L CA -0.609 54.214 54.840 -0.029 0.000 0.843 237 L CB 1.627 43.480 42.059 -0.343 0.000 1.225 237 L HN 0.560 nan 8.230 nan 0.000 0.412 238 F N 2.855 122.769 119.950 -0.060 0.000 2.623 238 F HA 0.403 4.918 4.527 -0.019 0.000 0.383 238 F C 0.711 176.481 175.800 -0.050 0.000 1.077 238 F CA 0.571 58.457 58.000 -0.190 0.000 1.268 238 F CB 0.537 39.318 39.000 -0.365 0.000 1.053 238 F HN 0.413 nan 8.300 nan 0.000 0.571 239 G N 3.193 111.390 108.800 -1.004 0.000 2.755 239 G HA2 0.378 4.327 3.960 -0.019 0.000 0.297 239 G HA3 0.378 4.327 3.960 -0.019 0.000 0.297 239 G C -0.105 174.209 174.900 -0.977 0.000 1.441 239 G CA -0.186 44.516 45.100 -0.663 0.000 0.964 239 G HN 0.830 nan 8.290 nan 0.000 0.540 240 T N -1.499 112.567 114.554 -0.813 0.000 3.037 240 T HA 0.411 4.749 4.350 -0.019 0.000 0.252 240 T C 1.802 176.116 174.700 -0.643 0.000 1.073 240 T CA 1.329 62.826 62.100 -1.006 0.000 1.091 240 T CB 0.134 68.634 68.868 -0.613 0.000 0.935 240 T HN 2.476 nan 8.240 nan 0.000 0.488 241 A N 0.252 122.853 122.820 -0.364 0.000 2.860 241 A HA -0.214 4.095 4.320 -0.019 0.000 0.267 241 A C 0.267 177.702 177.584 -0.248 0.000 1.421 241 A CA 0.691 52.584 52.037 -0.241 0.000 0.831 241 A CB -3.053 15.807 19.000 -0.234 0.000 1.041 241 A HN 0.985 nan 8.150 nan 0.000 0.623 242 Y N 0.600 120.707 120.300 -0.322 0.000 2.811 242 Y HA 0.274 4.813 4.550 -0.019 0.000 0.334 242 Y C -0.897 174.850 175.900 -0.255 0.000 1.247 242 Y CA 0.012 57.947 58.100 -0.276 0.000 1.526 242 Y CB 0.801 39.129 38.460 -0.219 0.000 1.284 242 Y HN 0.266 nan 8.280 nan 0.000 0.586 243 P HA -0.057 nan 4.420 nan 0.000 0.257 243 P C 0.904 177.784 177.300 -0.700 0.000 1.281 243 P CA 0.533 62.867 63.100 -1.278 0.000 0.826 243 P CB 0.217 31.244 31.700 -1.121 0.000 1.237 244 M N -0.756 118.520 119.600 -0.541 0.000 2.213 244 M HA -0.050 4.419 4.480 -0.019 0.000 0.263 244 M C 0.808 176.875 176.300 -0.388 0.000 1.062 244 M CA 0.795 55.809 55.300 -0.477 0.000 1.105 244 M CB -1.353 30.925 32.600 -0.537 0.000 1.385 244 M HN 0.016 nan 8.290 nan 0.000 0.417 245 C N 1.373 120.422 119.300 -0.419 0.000 2.547 245 C HA 0.513 4.961 4.460 -0.019 0.000 0.313 245 C C -2.041 172.722 174.990 -0.378 0.000 1.191 245 C CA -1.366 57.352 59.018 -0.499 0.000 1.474 245 C CB 2.074 29.423 27.740 -0.651 0.000 2.081 245 C HN 0.229 nan 8.230 nan 0.000 0.476 246 P HA 0.106 nan 4.420 nan 0.000 0.269 246 P C 0.471 177.751 177.300 -0.035 0.000 1.209 246 P CA 0.304 63.347 63.100 -0.095 0.000 0.776 246 P CB 0.796 32.434 31.700 -0.104 0.000 0.876 247 L N 1.790 123.060 121.223 0.078 0.000 2.056 247 L HA -0.148 4.181 4.340 -0.019 0.000 0.207 247 L C 2.723 179.651 176.870 0.096 0.000 1.078 247 L CA 1.726 56.592 54.840 0.043 0.000 0.749 247 L CB -0.661 41.348 42.059 -0.084 0.000 0.901 247 L HN 0.493 nan 8.230 nan 0.000 0.433 248 K N 0.437 120.879 120.400 0.069 0.000 2.007 248 K HA -0.182 4.126 4.320 -0.019 0.000 0.206 248 K C 2.007 178.692 176.600 0.141 0.000 1.047 248 K CA 1.570 57.912 56.287 0.092 0.000 0.937 248 K CB 0.139 32.681 32.500 0.069 0.000 0.718 248 K HN 0.162 nan 8.250 nan 0.000 0.438 249 E N -0.366 119.907 120.200 0.122 0.000 2.072 249 E HA -0.174 4.164 4.350 -0.019 0.000 0.190 249 E C 1.747 178.513 176.600 0.278 0.000 0.982 249 E CA 1.151 57.670 56.400 0.197 0.000 0.803 249 E CB -0.346 29.495 29.700 0.235 0.000 0.755 249 E HN 0.331 nan 8.360 nan 0.000 0.453 250 Y N 1.533 121.815 120.300 -0.030 0.000 2.081 250 Y HA -0.314 4.225 4.550 -0.018 0.000 0.280 250 Y C 2.329 178.508 175.900 0.465 0.000 1.163 250 Y CA 2.197 60.369 58.100 0.120 0.000 1.135 250 Y CB -0.468 37.899 38.460 -0.155 0.000 0.970 250 Y HN -0.001 nan 8.280 nan 0.000 0.498 251 T N 0.198 115.077 114.554 0.542 0.000 2.708 251 T HA -0.206 4.133 4.350 -0.019 0.000 0.266 251 T C 1.595 176.499 174.700 0.341 0.000 1.037 251 T CA 1.784 64.181 62.100 0.494 0.000 1.146 251 T CB -0.307 68.746 68.868 0.307 0.000 0.865 251 T HN 0.462 nan 8.240 nan 0.000 0.435 252 E N -0.159 120.205 120.200 0.273 0.000 2.097 252 E HA -0.200 4.138 4.350 -0.019 0.000 0.196 252 E C 1.910 178.672 176.600 0.270 0.000 1.000 252 E CA 1.431 57.966 56.400 0.226 0.000 0.804 252 E CB -0.218 29.603 29.700 0.202 0.000 0.740 252 E HN 0.674 nan 8.360 nan 0.000 0.454 253 W N 0.707 122.097 121.300 0.150 0.000 2.409 253 W HA -0.153 4.495 4.660 -0.019 0.000 0.299 253 W C 1.883 178.474 176.519 0.121 0.000 1.203 253 W CA 0.936 58.359 57.345 0.130 0.000 1.298 253 W CB -0.517 29.041 29.460 0.162 0.000 1.127 253 W HN 0.003 nan 8.180 nan 0.000 0.528 254 F N 1.004 120.870 119.950 -0.139 0.000 2.134 254 F HA -0.192 4.323 4.527 -0.019 0.000 0.299 254 F C 2.136 177.792 175.800 -0.240 0.000 1.097 254 F CA 2.181 59.956 58.000 -0.376 0.000 1.264 254 F CB -0.567 38.521 39.000 0.146 0.000 1.001 254 F HN -0.198 nan 8.300 nan 0.000 0.479 255 L N -0.067 121.252 121.223 0.161 0.000 2.263 255 L HA -0.241 4.087 4.340 -0.019 0.000 0.216 255 L C 2.337 179.164 176.870 -0.072 0.000 1.111 255 L CA 1.778 56.654 54.840 0.060 0.000 0.773 255 L CB -1.149 40.962 42.059 0.086 0.000 0.906 255 L HN 0.357 nan 8.230 nan 0.000 0.439 256 T N -3.094 111.372 114.554 -0.146 0.000 3.100 256 T HA 0.138 4.477 4.350 -0.019 0.000 0.253 256 T C 0.784 175.336 174.700 -0.246 0.000 1.118 256 T CA -0.238 61.772 62.100 -0.150 0.000 1.058 256 T CB -0.338 68.485 68.868 -0.075 0.000 0.953 256 T HN 0.067 nan 8.240 nan 0.000 0.515 257 L N 2.590 123.552 121.223 -0.435 0.000 2.483 257 L HA 0.241 4.569 4.340 -0.019 0.000 0.276 257 L C -1.582 175.136 176.870 -0.253 0.000 1.213 257 L CA -1.712 52.871 54.840 -0.428 0.000 0.843 257 L CB -0.023 41.617 42.059 -0.699 0.000 1.107 257 L HN 0.047 nan 8.230 nan 0.000 0.487 258 P HA 0.203 nan 4.420 nan 0.000 0.225 258 P C -0.487 176.749 177.300 -0.106 0.000 1.768 258 P CA 0.256 63.294 63.100 -0.104 0.000 0.943 258 P CB -0.314 31.351 31.700 -0.058 0.000 1.936 259 I N 1.687 122.178 120.570 -0.132 0.000 2.359 259 I HA 0.225 4.383 4.170 -0.019 0.000 0.294 259 I C 1.195 177.278 176.117 -0.057 0.000 0.987 259 I CA -1.086 60.154 61.300 -0.100 0.000 1.225 259 I CB 1.501 39.424 38.000 -0.129 0.000 1.366 259 I HN 0.018 nan 8.210 nan 0.000 0.466 260 K N 5.905 126.283 120.400 -0.036 0.000 2.219 260 K HA 0.290 4.598 4.320 -0.019 0.000 0.258 260 K C -2.321 174.270 176.600 -0.015 0.000 1.008 260 K CA -1.174 55.100 56.287 -0.022 0.000 0.928 260 K CB 0.389 32.880 32.500 -0.014 0.000 0.983 260 K HN 0.163 nan 8.250 nan 0.000 0.484 261 P HA -0.230 nan 4.420 nan 0.000 0.215 261 P C 0.718 178.016 177.300 -0.002 0.000 1.153 261 P CA 1.577 64.675 63.100 -0.002 0.000 0.853 261 P CB -0.007 31.693 31.700 0.000 0.000 0.788 262 D N -0.189 120.208 120.400 -0.005 0.000 2.144 262 D HA -0.112 4.517 4.640 -0.019 0.000 0.200 262 D C 1.812 178.100 176.300 -0.019 0.000 0.978 262 D CA 1.466 55.459 54.000 -0.011 0.000 0.833 262 D CB -1.107 39.688 40.800 -0.008 0.000 0.961 262 D HN 0.094 nan 8.370 nan 0.000 0.470 263 A N 0.532 123.343 122.820 -0.015 0.000 1.972 263 A HA -0.110 4.199 4.320 -0.019 0.000 0.219 263 A C 2.286 179.872 177.584 0.003 0.000 1.169 263 A CA 2.098 54.126 52.037 -0.015 0.000 0.635 263 A CB -0.674 18.316 19.000 -0.017 0.000 0.810 263 A HN 0.275 nan 8.150 nan 0.000 0.446 264 M N 0.798 120.406 119.600 0.012 0.000 2.099 264 M HA -0.160 4.308 4.480 -0.019 0.000 0.262 264 M C 1.931 178.243 176.300 0.021 0.000 1.067 264 M CA 2.377 57.709 55.300 0.054 0.000 1.124 264 M CB -0.575 32.052 32.600 0.045 0.000 1.353 264 M HN 0.609 nan 8.290 nan 0.000 0.410 265 E N -0.461 119.719 120.200 -0.032 0.000 2.118 265 E HA -0.243 4.095 4.350 -0.019 0.000 0.195 265 E C 1.838 178.238 176.600 -0.333 0.000 0.992 265 E CA 1.578 57.893 56.400 -0.142 0.000 0.804 265 E CB -0.601 29.050 29.700 -0.082 0.000 0.741 265 E HN 0.537 nan 8.360 nan 0.000 0.458 266 K N 0.534 120.831 120.400 -0.171 0.000 2.057 266 K HA -0.023 4.285 4.320 -0.019 0.000 0.206 266 K C 2.184 178.733 176.600 -0.086 0.000 1.050 266 K CA 1.461 57.662 56.287 -0.143 0.000 0.935 266 K CB -0.108 32.353 32.500 -0.064 0.000 0.715 266 K HN 0.175 nan 8.250 nan 0.000 0.439 267 I N 1.013 121.580 120.570 -0.004 0.000 2.353 267 I HA -0.227 3.932 4.170 -0.019 0.000 0.248 267 I C 2.032 178.211 176.117 0.105 0.000 1.119 267 I CA 0.952 62.309 61.300 0.095 0.000 1.417 267 I CB -0.123 38.005 38.000 0.213 0.000 1.078 267 I HN 0.103 nan 8.210 nan 0.000 0.421 268 L N 0.247 121.489 121.223 0.032 0.000 2.093 268 L HA -0.184 4.144 4.340 -0.019 0.000 0.208 268 L C 2.184 179.110 176.870 0.093 0.000 1.085 268 L CA 1.469 56.293 54.840 -0.026 0.000 0.755 268 L CB -0.458 41.578 42.059 -0.039 0.000 0.904 268 L HN 0.571 nan 8.230 nan 0.000 0.435 269 H N -4.645 114.447 119.070 0.037 0.000 2.707 269 H HA 0.070 4.615 4.556 -0.020 0.000 0.180 269 H C 1.763 177.126 175.328 0.059 0.000 0.931 269 H CA 0.641 56.720 56.048 0.053 0.000 0.818 269 H CB -0.399 29.377 29.762 0.023 0.000 0.876 269 H HN 0.033 nan 8.280 nan 0.000 0.533 270 G N 2.251 110.832 108.800 -0.365 0.000 2.440 270 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.218 270 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.218 270 G C 1.350 176.258 174.900 0.012 0.000 1.154 270 G CA 1.171 46.204 45.100 -0.112 0.000 0.767 270 G HN 0.355 nan 8.290 nan 0.000 0.552 271 N N 1.412 120.124 118.700 0.021 0.000 2.120 271 N HA -0.076 4.652 4.740 -0.019 0.000 0.188 271 N C 2.451 178.013 175.510 0.086 0.000 1.024 271 N CA 1.396 54.508 53.050 0.104 0.000 0.852 271 N CB -0.671 37.898 38.487 0.136 0.000 1.003 271 N HN 0.322 nan 8.380 nan 0.000 0.424 272 A N 1.116 123.996 122.820 0.099 0.000 1.933 272 A HA -0.124 4.184 4.320 -0.019 0.000 0.218 272 A C 2.112 179.761 177.584 0.109 0.000 1.175 272 A CA 1.328 53.466 52.037 0.169 0.000 0.628 272 A CB -0.479 18.721 19.000 0.333 0.000 0.814 272 A HN 0.323 nan 8.150 nan 0.000 0.444 273 E N -0.863 119.394 120.200 0.096 0.000 2.106 273 E HA -0.189 4.149 4.350 -0.019 0.000 0.192 273 E C 2.245 178.868 176.600 0.037 0.000 0.984 273 E CA 1.150 57.588 56.400 0.063 0.000 0.806 273 E CB -0.111 29.652 29.700 0.105 0.000 0.750 273 E HN 0.627 nan 8.360 nan 0.000 0.458 274 R N 0.334 120.862 120.500 0.046 0.000 2.081 274 R HA -0.161 4.168 4.340 -0.019 0.000 0.235 274 R C 1.977 178.274 176.300 -0.005 0.000 1.131 274 R CA 0.979 57.101 56.100 0.036 0.000 0.960 274 R CB -0.073 30.273 30.300 0.076 0.000 0.856 274 R HN 0.082 nan 8.270 nan 0.000 0.436 275 L N 0.757 121.952 121.223 -0.047 0.000 2.027 275 L HA -0.099 4.230 4.340 -0.019 0.000 0.206 275 L C 2.216 179.063 176.870 -0.037 0.000 1.074 275 L CA 1.532 56.316 54.840 -0.093 0.000 0.745 275 L CB -0.856 41.118 42.059 -0.142 0.000 0.898 275 L HN 0.260 nan 8.230 nan 0.000 0.433 276 L N -0.977 120.226 121.223 -0.033 0.000 2.042 276 L HA -0.214 4.114 4.340 -0.019 0.000 0.210 276 L C 2.631 179.476 176.870 -0.042 0.000 1.076 276 L CA 1.357 56.151 54.840 -0.077 0.000 0.749 276 L CB -0.868 41.077 42.059 -0.191 0.000 0.893 276 L HN 0.255 nan 8.230 nan 0.000 0.432 277 A N -0.561 122.246 122.820 -0.021 0.000 1.933 277 A HA -0.267 4.041 4.320 -0.019 0.000 0.218 277 A C 2.311 179.893 177.584 -0.003 0.000 1.175 277 A CA 1.782 53.817 52.037 -0.004 0.000 0.628 277 A CB -0.567 18.437 19.000 0.007 0.000 0.814 277 A HN 0.536 nan 8.150 nan 0.000 0.444 278 Q N -0.449 119.347 119.800 -0.007 0.000 2.084 278 Q HA -0.115 4.214 4.340 -0.019 0.000 0.202 278 Q C 2.119 178.113 176.000 -0.009 0.000 0.978 278 Q CA 1.720 57.518 55.803 -0.007 0.000 0.844 278 Q CB -0.316 28.414 28.738 -0.014 0.000 0.898 278 Q HN 0.569 nan 8.270 nan 0.000 0.426 279 A N 0.297 123.110 122.820 -0.012 0.000 1.874 279 A HA 0.233 4.541 4.320 -0.019 0.000 0.214 279 A C 1.496 179.082 177.584 0.002 0.000 1.189 279 A CA 1.315 53.349 52.037 -0.005 0.000 0.615 279 A CB -1.229 17.770 19.000 -0.002 0.000 0.830 279 A HN 0.675 nan 8.150 nan 0.000 0.443 280 G N -0.118 108.683 108.800 0.001 0.000 2.602 280 G HA2 -0.335 3.614 3.960 -0.019 0.000 0.306 280 G HA3 -0.335 3.614 3.960 -0.019 0.000 0.306 280 G C 0.447 175.361 174.900 0.023 0.000 1.301 280 G CA 1.078 46.184 45.100 0.010 0.000 0.974 280 G HN 1.267 nan 8.290 nan 0.000 0.547 281 R N 0.000 120.515 120.500 0.026 0.000 2.786 281 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 281 R CA 0.000 56.119 56.100 0.032 0.000 0.921 281 R CB 0.000 30.317 30.300 0.028 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535