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 3lc2_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 A N 1.243 124.047 122.820 -0.027 0.000 2.306 2 A HA 0.703 5.011 4.320 -0.019 0.000 0.330 2 A C -0.124 177.435 177.584 -0.041 0.000 1.146 2 A CA -0.419 51.597 52.037 -0.035 0.000 0.827 2 A CB 1.071 20.049 19.000 -0.037 0.000 1.178 2 A HN 0.030 nan 8.150 nan 0.000 0.490 3 V N 2.457 122.342 119.914 -0.049 0.000 2.521 3 V HA 0.060 4.169 4.120 -0.019 0.000 0.286 3 V C 0.503 176.557 176.094 -0.067 0.000 1.034 3 V CA 0.243 62.509 62.300 -0.056 0.000 1.045 3 V CB 0.486 32.273 31.823 -0.060 0.000 0.974 3 V HN 0.773 nan 8.190 nan 0.000 0.480 4 K N 4.288 124.645 120.400 -0.072 0.000 2.284 4 K HA 0.437 4.745 4.320 -0.019 0.000 0.287 4 K C -0.802 175.722 176.600 -0.127 0.000 1.081 4 K CA -0.314 55.921 56.287 -0.086 0.000 0.910 4 K CB 1.306 33.761 32.500 -0.074 0.000 1.088 4 K HN 0.476 nan 8.250 nan 0.000 0.478 5 V N 2.484 122.321 119.914 -0.129 0.000 2.427 5 V HA 0.457 4.565 4.120 -0.019 0.000 0.286 5 V C -0.072 175.901 176.094 -0.202 0.000 1.034 5 V CA -0.841 61.363 62.300 -0.160 0.000 0.893 5 V CB 1.480 33.235 31.823 -0.113 0.000 0.982 5 V HN 0.815 nan 8.190 nan 0.000 0.452 6 A N 5.991 128.604 122.820 -0.345 0.000 2.331 6 A HA 0.840 5.149 4.320 -0.019 0.000 0.320 6 A C -0.685 176.741 177.584 -0.263 0.000 1.138 6 A CA -0.546 51.233 52.037 -0.429 0.000 0.790 6 A CB 0.644 18.982 19.000 -1.103 0.000 1.206 6 A HN 0.775 nan 8.150 nan 0.000 0.470 7 I N 2.370 122.918 120.570 -0.037 0.000 2.321 7 I HA 0.199 4.357 4.170 -0.019 0.000 0.291 7 I C -0.148 176.070 176.117 0.170 0.000 0.998 7 I CA -0.498 60.861 61.300 0.098 0.000 1.227 7 I CB 1.496 39.666 38.000 0.284 0.000 1.368 7 I HN 0.647 nan 8.210 nan 0.000 0.466 8 N N 4.992 123.787 118.700 0.159 0.000 2.485 8 N HA 0.543 5.271 4.740 -0.019 0.000 0.243 8 N C -0.287 175.388 175.510 0.274 0.000 0.987 8 N CA 0.112 53.312 53.050 0.252 0.000 0.940 8 N CB 1.162 39.802 38.487 0.255 0.000 1.122 8 N HN 0.835 nan 8.380 nan 0.000 0.509 9 G N 2.982 111.962 108.800 0.300 0.000 3.055 9 G HA2 -0.205 3.743 3.960 -0.019 0.000 0.654 9 G HA3 -0.205 3.743 3.960 -0.019 0.000 0.654 9 G C -0.552 174.564 174.900 0.360 0.000 1.134 9 G CA -0.791 44.492 45.100 0.305 0.000 1.049 9 G HN 0.479 nan 8.290 nan 0.000 0.458 10 F N 3.441 123.473 119.950 0.136 0.000 2.913 10 F HA 0.454 4.966 4.527 -0.024 0.000 0.306 10 F C 1.443 177.296 175.800 0.089 0.000 1.205 10 F CA -0.129 57.933 58.000 0.103 0.000 1.359 10 F CB -0.208 38.841 39.000 0.080 0.000 1.260 10 F HN 0.615 nan 8.300 nan 0.000 0.545 11 G N 0.740 109.621 108.800 0.134 0.000 2.485 11 G HA2 0.054 4.002 3.960 -0.019 0.000 0.260 11 G HA3 0.054 4.002 3.960 -0.019 0.000 0.260 11 G C 1.280 176.165 174.900 -0.025 0.000 1.459 11 G CA -0.341 44.803 45.100 0.073 0.000 1.060 11 G HN 0.143 nan 8.290 nan 0.000 0.546 12 R N -0.912 119.600 120.500 0.021 0.000 2.073 12 R HA -0.049 4.280 4.340 -0.019 0.000 0.234 12 R C 2.517 178.818 176.300 0.000 0.000 1.134 12 R CA 0.782 56.881 56.100 -0.001 0.000 0.952 12 R CB -0.875 29.451 30.300 0.043 0.000 0.850 12 R HN 0.411 nan 8.270 nan 0.000 0.433 13 I N 0.136 120.745 120.570 0.065 0.000 2.202 13 I HA -0.118 4.041 4.170 -0.019 0.000 0.242 13 I C 2.470 178.614 176.117 0.045 0.000 1.091 13 I CA 1.508 62.861 61.300 0.089 0.000 1.368 13 I CB -1.884 36.221 38.000 0.174 0.000 1.058 13 I HN 0.208 nan 8.210 nan 0.000 0.410 14 G N 1.121 109.952 108.800 0.053 0.000 2.491 14 G HA2 -0.271 3.677 3.960 -0.019 0.000 0.218 14 G HA3 -0.271 3.677 3.960 -0.019 0.000 0.218 14 G C 1.897 176.741 174.900 -0.094 0.000 1.180 14 G CA 0.582 45.730 45.100 0.081 0.000 0.774 14 G HN 0.327 nan 8.290 nan 0.000 0.562 15 R N -0.294 119.912 120.500 -0.491 0.000 2.075 15 R HA 0.120 4.449 4.340 -0.019 0.000 0.232 15 R C 2.667 178.859 176.300 -0.179 0.000 1.126 15 R CA 0.778 56.436 56.100 -0.737 0.000 0.963 15 R CB -0.450 29.355 30.300 -0.825 0.000 0.858 15 R HN 0.337 nan 8.270 nan 0.000 0.435 16 L N 0.076 121.247 121.223 -0.087 0.000 2.141 16 L HA -0.080 4.249 4.340 -0.019 0.000 0.209 16 L C 2.614 179.513 176.870 0.048 0.000 1.094 16 L CA 0.945 55.789 54.840 0.006 0.000 0.763 16 L CB -0.534 41.530 42.059 0.008 0.000 0.908 16 L HN 0.229 nan 8.230 nan 0.000 0.437 17 A N -0.214 122.636 122.820 0.051 0.000 1.930 17 A HA -0.248 4.060 4.320 -0.019 0.000 0.217 17 A C 2.151 179.794 177.584 0.098 0.000 1.175 17 A CA 1.179 53.245 52.037 0.049 0.000 0.627 17 A CB -0.703 18.324 19.000 0.045 0.000 0.815 17 A HN 0.397 nan 8.150 nan 0.000 0.443 18 F N 0.505 120.481 119.950 0.042 0.000 2.102 18 F HA -0.165 4.353 4.527 -0.014 0.000 0.298 18 F C 2.470 178.327 175.800 0.096 0.000 1.105 18 F CA 1.848 59.910 58.000 0.103 0.000 1.239 18 F CB -0.118 39.012 39.000 0.217 0.000 0.991 18 F HN 0.096 nan 8.300 nan 0.000 0.474 19 R N -0.251 120.454 120.500 0.342 0.000 2.083 19 R HA -0.207 4.121 4.340 -0.019 0.000 0.237 19 R C 2.341 178.713 176.300 0.120 0.000 1.137 19 R CA 1.719 58.014 56.100 0.326 0.000 0.951 19 R CB -0.465 29.998 30.300 0.272 0.000 0.851 19 R HN 0.151 nan 8.270 nan 0.000 0.434 20 R N 1.313 121.841 120.500 0.047 0.000 2.081 20 R HA -0.043 4.286 4.340 -0.019 0.000 0.235 20 R C 1.968 178.230 176.300 -0.063 0.000 1.131 20 R CA 1.364 57.453 56.100 -0.018 0.000 0.960 20 R CB -0.556 29.723 30.300 -0.035 0.000 0.856 20 R HN 0.199 nan 8.270 nan 0.000 0.436 21 I N 0.935 121.447 120.570 -0.097 0.000 2.423 21 I HA -0.300 3.858 4.170 -0.019 0.000 0.254 21 I C 1.791 177.814 176.117 -0.158 0.000 1.151 21 I CA 0.928 62.138 61.300 -0.149 0.000 1.421 21 I CB -0.264 37.618 38.000 -0.197 0.000 1.079 21 I HN 0.253 nan 8.210 nan 0.000 0.431 22 Q N 0.668 120.383 119.800 -0.142 0.000 2.135 22 Q HA -0.229 4.099 4.340 -0.019 0.000 0.204 22 Q C 1.860 177.822 176.000 -0.063 0.000 0.981 22 Q CA 1.564 57.319 55.803 -0.080 0.000 0.856 22 Q CB -0.363 28.395 28.738 0.032 0.000 0.902 22 Q HN 0.595 nan 8.270 nan 0.000 0.425 23 E N -0.307 119.855 120.200 -0.063 0.000 2.435 23 E HA 0.039 4.377 4.350 -0.019 0.000 0.195 23 E C -0.244 176.315 176.600 -0.068 0.000 1.029 23 E CA -0.068 56.293 56.400 -0.064 0.000 0.865 23 E CB 0.616 30.277 29.700 -0.066 0.000 0.833 23 E HN -0.042 nan 8.360 nan 0.000 0.510 24 V N 2.021 121.888 119.914 -0.078 0.000 2.370 24 V HA 0.114 4.222 4.120 -0.019 0.000 0.283 24 V C 0.205 176.255 176.094 -0.072 0.000 1.023 24 V CA -0.697 61.556 62.300 -0.079 0.000 0.857 24 V CB 1.544 33.311 31.823 -0.094 0.000 0.985 24 V HN 0.088 nan 8.190 nan 0.000 0.443 25 E N 2.779 122.944 120.200 -0.058 0.000 2.349 25 E HA 0.418 4.756 4.350 -0.019 0.000 0.265 25 E C 1.161 177.731 176.600 -0.051 0.000 1.064 25 E CA 0.795 57.164 56.400 -0.050 0.000 0.886 25 E CB 1.376 31.052 29.700 -0.039 0.000 1.036 25 E HN 0.987 nan 8.360 nan 0.000 0.413 26 G N 2.644 111.416 108.800 -0.047 0.000 2.176 26 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.253 26 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.253 26 G C -0.054 174.812 174.900 -0.056 0.000 0.979 26 G CA 0.386 45.459 45.100 -0.046 0.000 0.641 26 G HN 0.387 nan 8.290 nan 0.000 0.530 27 L N 0.711 121.893 121.223 -0.069 0.000 2.381 27 L HA 0.619 4.947 4.340 -0.019 0.000 0.274 27 L C -0.619 176.194 176.870 -0.096 0.000 0.988 27 L CA -0.860 53.930 54.840 -0.083 0.000 0.824 27 L CB 1.882 43.885 42.059 -0.094 0.000 1.263 27 L HN -0.007 nan 8.230 nan 0.000 0.410 28 E N 3.121 123.267 120.200 -0.091 0.000 2.199 28 E HA 0.337 4.675 4.350 -0.019 0.000 0.265 28 E C -1.031 175.510 176.600 -0.099 0.000 0.882 28 E CA -0.703 55.640 56.400 -0.095 0.000 0.759 28 E CB 3.186 32.851 29.700 -0.059 0.000 1.148 28 E HN 0.178 nan 8.360 nan 0.000 0.412 29 V N 3.706 123.542 119.914 -0.130 0.000 2.405 29 V HA 0.009 4.118 4.120 -0.019 0.000 0.264 29 V C 1.334 177.451 176.094 0.038 0.000 1.048 29 V CA -0.023 62.254 62.300 -0.038 0.000 0.966 29 V CB 0.735 32.569 31.823 0.017 0.000 1.015 29 V HN 0.633 nan 8.190 nan 0.000 0.477 30 V N 2.220 122.140 119.914 0.010 0.000 3.523 30 V HA 0.682 4.790 4.120 -0.019 0.000 0.255 30 V C 0.703 176.822 176.094 0.041 0.000 1.226 30 V CA 0.766 63.079 62.300 0.021 0.000 1.092 30 V CB 0.271 32.095 31.823 0.002 0.000 0.817 30 V HN 0.790 nan 8.190 nan 0.000 0.458 31 A N -0.361 122.486 122.820 0.045 0.000 2.498 31 A HA 0.870 5.178 4.320 -0.019 0.000 0.298 31 A C -1.175 176.472 177.584 0.104 0.000 1.075 31 A CA -0.536 51.585 52.037 0.140 0.000 0.714 31 A CB 2.437 21.639 19.000 0.338 0.000 1.299 31 A HN 0.524 nan 8.150 nan 0.000 0.407 32 V N 1.805 121.787 119.914 0.114 0.000 2.668 32 V HA 0.437 4.545 4.120 -0.019 0.000 0.304 32 V C -1.013 175.184 176.094 0.171 0.000 1.071 32 V CA -0.638 61.681 62.300 0.031 0.000 0.894 32 V CB 2.058 33.683 31.823 -0.329 0.000 1.008 32 V HN 0.939 nan 8.190 nan 0.000 0.425 33 N N 3.407 122.272 118.700 0.274 0.000 2.407 33 N HA 0.607 5.336 4.740 -0.019 0.000 0.277 33 N C -1.605 174.035 175.510 0.217 0.000 0.995 33 N CA -0.269 52.960 53.050 0.298 0.000 0.903 33 N CB 1.593 40.304 38.487 0.374 0.000 1.218 33 N HN 0.788 nan 8.380 nan 0.000 0.487 34 D N 2.899 123.397 120.400 0.164 0.000 2.654 34 D HA 0.194 4.822 4.640 -0.019 0.000 0.231 34 D C 0.241 176.605 176.300 0.107 0.000 1.239 34 D CA -0.369 53.724 54.000 0.154 0.000 0.790 34 D CB 1.538 42.450 40.800 0.188 0.000 1.480 34 D HN 0.431 nan 8.370 nan 0.000 0.442 35 L N 0.928 122.201 121.223 0.083 0.000 2.478 35 L HA 0.062 4.390 4.340 -0.019 0.000 0.223 35 L C 1.720 178.618 176.870 0.046 0.000 1.140 35 L CA 0.643 55.512 54.840 0.048 0.000 0.842 35 L CB -0.170 41.896 42.059 0.012 0.000 0.953 35 L HN 0.360 nan 8.230 nan 0.000 0.452 36 T N -0.617 113.976 114.554 0.066 0.000 2.788 36 T HA 0.045 4.383 4.350 -0.019 0.000 0.287 36 T C -0.004 174.731 174.700 0.058 0.000 1.007 36 T CA -0.830 61.308 62.100 0.062 0.000 1.005 36 T CB 0.729 69.645 68.868 0.080 0.000 1.012 36 T HN 0.275 nan 8.240 nan 0.000 0.530 37 D N 1.266 121.695 120.400 0.049 0.000 2.354 37 D HA 0.104 4.732 4.640 -0.019 0.000 0.247 37 D C 0.243 176.582 176.300 0.065 0.000 1.138 37 D CA -0.489 53.536 54.000 0.043 0.000 0.958 37 D CB 0.912 41.728 40.800 0.027 0.000 1.144 37 D HN 0.482 nan 8.370 nan 0.000 0.458 38 D N 0.786 121.227 120.400 0.069 0.000 2.178 38 D HA -0.134 4.494 4.640 -0.019 0.000 0.202 38 D C 1.266 177.625 176.300 0.098 0.000 0.974 38 D CA 0.940 55.019 54.000 0.132 0.000 0.841 38 D CB -0.203 40.680 40.800 0.137 0.000 0.953 38 D HN 0.537 nan 8.370 nan 0.000 0.478 39 D N -0.277 120.160 120.400 0.061 0.000 2.092 39 D HA -0.177 4.452 4.640 -0.019 0.000 0.193 39 D C 1.920 178.251 176.300 0.051 0.000 0.994 39 D CA 0.932 54.958 54.000 0.043 0.000 0.828 39 D CB -0.014 40.799 40.800 0.022 0.000 0.963 39 D HN -0.041 nan 8.370 nan 0.000 0.450 40 M N -0.209 119.422 119.600 0.050 0.000 2.108 40 M HA -0.093 4.375 4.480 -0.019 0.000 0.261 40 M C 1.724 178.084 176.300 0.100 0.000 1.066 40 M CA 1.481 56.824 55.300 0.073 0.000 1.107 40 M CB -0.337 32.301 32.600 0.063 0.000 1.356 40 M HN 0.121 nan 8.290 nan 0.000 0.406 41 L N -0.875 120.393 121.223 0.075 0.000 2.056 41 L HA -0.100 4.228 4.340 -0.019 0.000 0.207 41 L C 2.533 179.319 176.870 -0.140 0.000 1.078 41 L CA 1.085 55.968 54.840 0.071 0.000 0.749 41 L CB -1.221 40.901 42.059 0.106 0.000 0.901 41 L HN 0.416 nan 8.230 nan 0.000 0.433 42 A N -0.506 122.150 122.820 -0.273 0.000 1.902 42 A HA -0.293 4.016 4.320 -0.019 0.000 0.217 42 A C 2.092 179.573 177.584 -0.172 0.000 1.181 42 A CA 1.893 53.684 52.037 -0.410 0.000 0.623 42 A CB -0.843 17.981 19.000 -0.293 0.000 0.818 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 H N -0.131 118.887 119.070 -0.087 0.000 2.319 43 H HA -0.014 4.544 4.556 0.004 0.000 0.299 43 H C 1.690 177.048 175.328 0.049 0.000 1.092 43 H CA 2.051 58.122 56.048 0.038 0.000 1.302 43 H CB -0.195 29.613 29.762 0.078 0.000 1.373 43 H HN 0.371 nan 8.280 nan 0.000 0.497 44 L N -0.507 120.748 121.223 0.052 0.000 2.291 44 L HA -0.070 4.259 4.340 -0.019 0.000 0.214 44 L C 2.239 179.022 176.870 -0.145 0.000 1.120 44 L CA 0.361 55.192 54.840 -0.014 0.000 0.799 44 L CB -0.191 41.887 42.059 0.033 0.000 0.925 44 L HN 0.298 nan 8.230 nan 0.000 0.446 45 L N 0.230 121.317 121.223 -0.227 0.000 2.044 45 L HA -0.176 4.152 4.340 -0.019 0.000 0.205 45 L C 2.530 179.200 176.870 -0.333 0.000 1.075 45 L CA 1.782 56.410 54.840 -0.352 0.000 0.747 45 L CB -0.410 41.347 42.059 -0.503 0.000 0.903 45 L HN 0.054 nan 8.230 nan 0.000 0.435 46 K N -1.569 118.602 120.400 -0.382 0.000 2.063 46 K HA -0.164 4.145 4.320 -0.019 0.000 0.208 46 K C -0.417 175.814 176.600 -0.615 0.000 1.048 46 K CA 1.337 57.326 56.287 -0.498 0.000 0.928 46 K CB -0.085 32.016 32.500 -0.666 0.000 0.713 46 K HN 0.263 nan 8.250 nan 0.000 0.442 47 Y N 0.019 120.203 120.300 -0.193 0.000 2.364 47 Y HA 0.328 4.865 4.550 -0.021 0.000 0.340 47 Y C -0.724 175.112 175.900 -0.108 0.000 0.975 47 Y CA -1.436 56.567 58.100 -0.162 0.000 1.089 47 Y CB 1.752 40.047 38.460 -0.275 0.000 1.192 47 Y HN -0.083 nan 8.280 nan 0.000 0.454 48 D N 1.262 121.714 120.400 0.086 0.000 2.788 48 D HA 0.197 4.825 4.640 -0.019 0.000 0.247 48 D C 0.255 176.582 176.300 0.046 0.000 1.236 48 D CA -0.177 53.848 54.000 0.042 0.000 0.898 48 D CB 2.298 43.106 40.800 0.014 0.000 1.401 48 D HN 0.617 nan 8.370 nan 0.000 0.549 49 T N 2.823 117.400 114.554 0.037 0.000 2.708 49 T HA -0.111 4.227 4.350 -0.019 0.000 0.266 49 T C 1.794 176.502 174.700 0.014 0.000 1.037 49 T CA 1.105 63.223 62.100 0.031 0.000 1.146 49 T CB 0.137 69.025 68.868 0.033 0.000 0.865 49 T HN 0.430 nan 8.240 nan 0.000 0.435 50 M N 0.477 120.077 119.600 0.000 0.000 2.486 50 M HA 0.198 4.667 4.480 -0.019 0.000 0.264 50 M C 1.754 178.045 176.300 -0.014 0.000 1.125 50 M CA 0.910 56.200 55.300 -0.017 0.000 1.144 50 M CB -0.471 32.105 32.600 -0.040 0.000 1.353 50 M HN 0.157 nan 8.290 nan 0.000 0.466 51 Q N 0.405 120.202 119.800 -0.005 0.000 2.282 51 Q HA 0.372 4.700 4.340 -0.019 0.000 0.206 51 Q C 0.754 176.755 176.000 0.002 0.000 0.878 51 Q CA 0.468 56.269 55.803 -0.004 0.000 0.944 51 Q CB 0.794 29.532 28.738 0.000 0.000 1.100 51 Q HN 0.550 nan 8.270 nan 0.000 0.509 52 G N 1.912 110.719 108.800 0.012 0.000 2.756 52 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.678 52 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.678 52 G C -0.868 174.046 174.900 0.024 0.000 1.349 52 G CA -0.840 44.270 45.100 0.017 0.000 0.847 52 G HN 0.247 nan 8.290 nan 0.000 0.548 53 R N -0.828 119.685 120.500 0.022 0.000 2.623 53 R HA 0.323 4.651 4.340 -0.019 0.000 0.271 53 R C 0.550 176.834 176.300 -0.025 0.000 1.043 53 R CA -0.120 55.972 56.100 -0.013 0.000 1.083 53 R CB 0.304 30.597 30.300 -0.011 0.000 0.974 53 R HN 0.517 nan 8.270 nan 0.000 0.436 54 F N 2.431 122.275 119.950 -0.178 0.000 2.504 54 F HA -0.046 4.470 4.527 -0.018 0.000 0.369 54 F C 1.676 177.413 175.800 -0.104 0.000 1.082 54 F CA 0.317 58.241 58.000 -0.126 0.000 1.216 54 F CB 0.922 39.836 39.000 -0.144 0.000 1.108 54 F HN 0.679 nan 8.300 nan 0.000 0.554 55 T N 2.561 116.634 114.554 -0.802 0.000 2.821 55 T HA 0.101 4.439 4.350 -0.019 0.000 0.267 55 T C 1.439 175.849 174.700 -0.483 0.000 1.046 55 T CA 0.791 62.576 62.100 -0.524 0.000 1.139 55 T CB -0.953 67.660 68.868 -0.424 0.000 0.871 55 T HN 0.665 nan 8.240 nan 0.000 0.454 56 G N 0.455 108.755 108.800 -0.833 0.000 2.522 56 G HA2 0.361 4.309 3.960 -0.019 0.000 0.223 56 G HA3 0.361 4.309 3.960 -0.019 0.000 0.223 56 G C -0.511 174.483 174.900 0.156 0.000 1.565 56 G CA -0.460 44.546 45.100 -0.157 0.000 1.053 56 G HN 0.570 nan 8.290 nan 0.000 0.547 57 E N -1.495 118.880 120.200 0.291 0.000 2.272 57 E HA 0.503 4.841 4.350 -0.019 0.000 0.269 57 E C -1.640 175.056 176.600 0.160 0.000 0.877 57 E CA -0.539 55.970 56.400 0.182 0.000 0.755 57 E CB 2.362 32.123 29.700 0.101 0.000 1.192 57 E HN 0.134 nan 8.360 nan 0.000 0.422 58 V N 3.724 123.670 119.914 0.053 0.000 2.577 58 V HA 0.403 4.511 4.120 -0.019 0.000 0.303 58 V C -0.883 175.197 176.094 -0.024 0.000 1.042 58 V CA -0.764 61.506 62.300 -0.050 0.000 0.872 58 V CB 1.598 33.281 31.823 -0.233 0.000 0.998 58 V HN 0.733 nan 8.190 nan 0.000 0.423 59 E N 3.345 123.554 120.200 0.016 0.000 2.331 59 E HA 0.694 5.033 4.350 -0.019 0.000 0.275 59 E C -1.513 175.137 176.600 0.084 0.000 0.895 59 E CA -1.052 55.371 56.400 0.038 0.000 0.753 59 E CB 2.305 32.033 29.700 0.046 0.000 1.216 59 E HN 0.255 nan 8.360 nan 0.000 0.434 60 V N 2.657 122.617 119.914 0.078 0.000 2.439 60 V HA 0.226 4.335 4.120 -0.019 0.000 0.271 60 V C 0.657 176.794 176.094 0.071 0.000 1.040 60 V CA -0.279 62.089 62.300 0.113 0.000 1.002 60 V CB 0.111 31.986 31.823 0.086 0.000 1.000 60 V HN 0.615 nan 8.190 nan 0.000 0.477 61 V N 1.665 121.614 119.914 0.058 0.000 3.302 61 V HA 0.613 4.722 4.120 -0.019 0.000 0.304 61 V C 1.020 177.101 176.094 -0.021 0.000 1.209 61 V CA -0.381 61.927 62.300 0.014 0.000 1.032 61 V CB 1.301 33.128 31.823 0.007 0.000 1.219 61 V HN 0.577 nan 8.190 nan 0.000 0.469 62 D N 1.653 122.033 120.400 -0.034 0.000 2.251 62 D HA -0.078 4.550 4.640 -0.019 0.000 0.215 62 D C 1.832 178.073 176.300 -0.099 0.000 1.047 62 D CA 2.695 56.663 54.000 -0.053 0.000 0.920 62 D CB -0.863 39.911 40.800 -0.044 0.000 1.186 62 D HN 0.929 nan 8.370 nan 0.000 0.482 63 G N -1.992 106.731 108.800 -0.129 0.000 2.916 63 G HA2 0.367 4.316 3.960 -0.019 0.000 0.205 63 G HA3 0.367 4.316 3.960 -0.019 0.000 0.205 63 G C 0.654 175.353 174.900 -0.334 0.000 1.163 63 G CA 0.907 45.882 45.100 -0.208 0.000 0.821 63 G HN 0.690 nan 8.290 nan 0.000 0.515 64 G N -0.524 108.089 108.800 -0.311 0.000 2.341 64 G HA2 0.368 4.316 3.960 -0.019 0.000 0.059 64 G HA3 0.368 4.316 3.960 -0.019 0.000 0.059 64 G C -0.622 174.054 174.900 -0.374 0.000 0.897 64 G CA -0.227 44.556 45.100 -0.529 0.000 1.142 64 G HN 0.704 nan 8.290 nan 0.000 0.433 65 F N -0.835 119.039 119.950 -0.126 0.000 2.685 65 F HA 0.903 5.417 4.527 -0.022 0.000 0.315 65 F C -0.346 175.420 175.800 -0.057 0.000 1.126 65 F CA -1.370 56.573 58.000 -0.095 0.000 0.950 65 F CB 1.650 40.575 39.000 -0.124 0.000 1.360 65 F HN 0.384 nan 8.300 nan 0.000 0.469 66 R N 1.252 121.884 120.500 0.220 0.000 2.393 66 R HA 0.710 5.038 4.340 -0.019 0.000 0.315 66 R C -1.830 174.573 176.300 0.173 0.000 0.952 66 R CA -0.830 55.361 56.100 0.151 0.000 0.842 66 R CB 2.181 32.536 30.300 0.091 0.000 1.163 66 R HN 0.636 nan 8.270 nan 0.000 0.450 67 V N 4.146 124.186 119.914 0.210 0.000 2.378 67 V HA 0.177 4.286 4.120 -0.019 0.000 0.288 67 V C 0.179 176.402 176.094 0.216 0.000 1.016 67 V CA -0.889 61.545 62.300 0.224 0.000 0.840 67 V CB 1.284 33.306 31.823 0.332 0.000 0.994 67 V HN 0.945 nan 8.190 nan 0.000 0.431 68 N N 4.182 123.002 118.700 0.200 0.000 2.688 68 N HA -0.239 4.489 4.740 -0.019 0.000 0.258 68 N C 1.242 176.813 175.510 0.102 0.000 1.016 68 N CA 0.624 53.762 53.050 0.147 0.000 0.747 68 N CB -0.706 37.873 38.487 0.154 0.000 0.895 68 N HN 1.374 nan 8.380 nan 0.000 0.543 69 G N -0.852 108.001 108.800 0.090 0.000 2.257 69 G HA2 -0.408 3.540 3.960 -0.019 0.000 0.267 69 G HA3 -0.408 3.540 3.960 -0.019 0.000 0.267 69 G C 0.192 175.131 174.900 0.065 0.000 0.984 69 G CA 1.041 46.180 45.100 0.066 0.000 0.626 69 G HN 0.497 nan 8.290 nan 0.000 0.540 70 K N 0.806 121.258 120.400 0.086 0.000 2.172 70 K HA 0.475 4.784 4.320 -0.019 0.000 0.276 70 K C -0.031 176.623 176.600 0.091 0.000 1.013 70 K CA -0.481 55.853 56.287 0.079 0.000 0.913 70 K CB 1.251 33.798 32.500 0.078 0.000 1.055 70 K HN 0.272 nan 8.250 nan 0.000 0.461 71 E N 2.185 122.414 120.200 0.050 0.000 2.229 71 E HA 0.169 4.508 4.350 -0.019 0.000 0.283 71 E C -1.374 175.223 176.600 -0.005 0.000 1.030 71 E CA -0.531 55.877 56.400 0.013 0.000 0.836 71 E CB 0.902 30.595 29.700 -0.013 0.000 1.068 71 E HN 0.146 nan 8.360 nan 0.000 0.401 72 V N 6.190 126.056 119.914 -0.079 0.000 2.444 72 V HA 0.288 4.397 4.120 -0.019 0.000 0.294 72 V C -0.204 175.634 176.094 -0.426 0.000 1.022 72 V CA -1.056 61.142 62.300 -0.171 0.000 0.850 72 V CB 1.489 33.268 31.823 -0.072 0.000 0.992 72 V HN 0.634 nan 8.190 nan 0.000 0.426 73 K N 2.961 123.184 120.400 -0.295 0.000 2.237 73 K HA 0.519 4.827 4.320 -0.019 0.000 0.270 73 K C 0.240 176.481 176.600 -0.599 0.000 1.015 73 K CA -0.001 56.033 56.287 -0.422 0.000 0.949 73 K CB 1.573 33.945 32.500 -0.214 0.000 0.976 73 K HN 0.839 nan 8.250 nan 0.000 0.472 74 S N 1.754 116.939 115.700 -0.858 0.000 2.536 74 S HA 0.776 5.234 4.470 -0.019 0.000 0.287 74 S C -0.917 173.188 174.600 -0.827 0.000 1.101 74 S CA -0.839 56.949 58.200 -0.687 0.000 0.950 74 S CB 0.740 63.606 63.200 -0.557 0.000 1.056 74 S HN 0.370 nan 8.310 nan 0.000 0.481 75 F N 0.597 120.512 119.950 -0.059 0.000 2.640 75 F HA 0.753 5.269 4.527 -0.018 0.000 0.324 75 F C 0.893 176.677 175.800 -0.026 0.000 1.077 75 F CA -1.015 56.958 58.000 -0.046 0.000 0.965 75 F CB 2.371 41.336 39.000 -0.059 0.000 1.351 75 F HN 0.607 nan 8.300 nan 0.000 0.487 76 S N 0.643 116.445 115.700 0.170 0.000 2.526 76 S HA 0.218 4.676 4.470 -0.019 0.000 0.220 76 S C -1.128 173.508 174.600 0.061 0.000 1.159 76 S CA -0.241 58.012 58.200 0.087 0.000 1.196 76 S CB -0.456 62.772 63.200 0.047 0.000 1.225 76 S HN 0.551 nan 8.310 nan 0.000 0.432 77 E N 2.611 122.846 120.200 0.058 0.000 2.114 77 E HA 0.444 4.783 4.350 -0.019 0.000 0.266 77 E C -1.795 174.804 176.600 -0.002 0.000 0.896 77 E CA -2.182 54.215 56.400 -0.006 0.000 0.750 77 E CB 1.305 30.953 29.700 -0.087 0.000 1.121 77 E HN 0.159 nan 8.360 nan 0.000 0.413 78 P HA 0.018 nan 4.420 nan 0.000 0.236 78 P C -0.373 176.956 177.300 0.049 0.000 1.177 78 P CA 0.362 63.468 63.100 0.010 0.000 0.773 78 P CB 0.381 32.064 31.700 -0.027 0.000 0.878 79 D N 0.028 120.436 120.400 0.012 0.000 2.441 79 D HA 0.378 5.007 4.640 -0.019 0.000 0.231 79 D C 1.176 177.438 176.300 -0.063 0.000 1.073 79 D CA -0.732 53.281 54.000 0.022 0.000 0.850 79 D CB 1.289 42.077 40.800 -0.020 0.000 1.062 79 D HN -0.146 nan 8.370 nan 0.000 0.524 80 A N 3.064 125.846 122.820 -0.063 0.000 1.948 80 A HA -0.198 4.110 4.320 -0.019 0.000 0.220 80 A C 2.090 179.440 177.584 -0.390 0.000 1.177 80 A CA 2.111 53.930 52.037 -0.363 0.000 0.636 80 A CB -0.661 17.800 19.000 -0.898 0.000 0.815 80 A HN 0.644 nan 8.150 nan 0.000 0.449 81 S N -0.175 115.379 115.700 -0.244 0.000 2.442 81 S HA -0.156 4.302 4.470 -0.019 0.000 0.236 81 S C 1.688 176.154 174.600 -0.223 0.000 1.007 81 S CA 1.421 59.504 58.200 -0.196 0.000 0.965 81 S CB -0.331 62.809 63.200 -0.100 0.000 0.773 81 S HN 0.659 nan 8.310 nan 0.000 0.504 82 K N 0.676 120.930 120.400 -0.243 0.000 2.155 82 K HA 0.200 4.508 4.320 -0.019 0.000 0.203 82 K C 0.435 176.797 176.600 -0.397 0.000 1.052 82 K CA 0.139 56.276 56.287 -0.250 0.000 0.948 82 K CB -0.458 31.926 32.500 -0.195 0.000 0.728 82 K HN 0.392 nan 8.250 nan 0.000 0.448 83 L N 3.333 124.180 121.223 -0.625 0.000 2.543 83 L HA -0.029 4.299 4.340 -0.019 0.000 0.285 83 L C -1.724 174.589 176.870 -0.928 0.000 1.236 83 L CA -0.971 53.226 54.840 -1.071 0.000 0.871 83 L CB -0.040 40.910 42.059 -1.847 0.000 1.121 83 L HN -0.003 nan 8.230 nan 0.000 0.501 84 P HA -0.049 nan 4.420 nan 0.000 0.237 84 P C 0.548 177.855 177.300 0.012 0.000 1.723 84 P CA 0.266 63.155 63.100 -0.351 0.000 0.882 84 P CB -0.228 31.296 31.700 -0.294 0.000 1.810 85 W N 0.497 121.713 121.300 -0.139 0.000 2.381 85 W HA -0.077 4.570 4.660 -0.021 0.000 0.301 85 W C 2.365 178.855 176.519 -0.047 0.000 1.205 85 W CA 0.071 57.368 57.345 -0.079 0.000 1.285 85 W CB -0.306 29.128 29.460 -0.043 0.000 1.133 85 W HN 0.103 nan 8.180 nan 0.000 0.521 86 K N 0.743 121.262 120.400 0.197 0.000 1.991 86 K HA -0.215 4.093 4.320 -0.019 0.000 0.212 86 K C 1.522 178.171 176.600 0.082 0.000 1.049 86 K CA 2.106 58.456 56.287 0.104 0.000 0.932 86 K CB -0.355 32.178 32.500 0.055 0.000 0.717 86 K HN -0.128 nan 8.250 nan 0.000 0.441 87 D N 0.449 120.889 120.400 0.067 0.000 2.190 87 D HA -0.163 4.465 4.640 -0.019 0.000 0.200 87 D C 1.654 178.003 176.300 0.082 0.000 0.992 87 D CA 1.055 55.090 54.000 0.059 0.000 0.854 87 D CB 0.058 40.884 40.800 0.043 0.000 0.936 87 D HN 0.201 nan 8.370 nan 0.000 0.462 88 L N -0.186 121.112 121.223 0.124 0.000 2.509 88 L HA 0.093 4.421 4.340 -0.019 0.000 0.222 88 L C 0.132 177.043 176.870 0.068 0.000 1.123 88 L CA 0.135 55.049 54.840 0.123 0.000 0.856 88 L CB 0.038 42.220 42.059 0.205 0.000 0.985 88 L HN -0.003 nan 8.230 nan 0.000 0.456 89 N N 0.857 119.593 118.700 0.059 0.000 2.780 89 N HA -0.144 4.584 4.740 -0.019 0.000 0.247 89 N C -0.373 175.125 175.510 -0.020 0.000 1.076 89 N CA 0.292 53.355 53.050 0.021 0.000 0.688 89 N CB -1.012 37.482 38.487 0.012 0.000 0.957 89 N HN 0.077 nan 8.380 nan 0.000 0.551 90 I N 1.248 121.790 120.570 -0.045 0.000 2.533 90 I HA 0.006 4.164 4.170 -0.019 0.000 0.284 90 I C 1.733 177.775 176.117 -0.125 0.000 1.109 90 I CA 0.270 61.474 61.300 -0.161 0.000 1.412 90 I CB 0.537 38.305 38.000 -0.387 0.000 1.396 90 I HN 0.107 nan 8.210 nan 0.000 0.543 91 D N 4.963 125.288 120.400 -0.124 0.000 2.183 91 D HA 0.053 4.681 4.640 -0.019 0.000 0.205 91 D C 0.221 176.454 176.300 -0.111 0.000 0.962 91 D CA 1.278 55.222 54.000 -0.093 0.000 0.849 91 D CB 0.785 41.539 40.800 -0.077 0.000 0.978 91 D HN 0.279 nan 8.370 nan 0.000 0.488 92 V N 0.919 120.736 119.914 -0.161 0.000 2.851 92 V HA 0.267 4.376 4.120 -0.019 0.000 0.307 92 V C -0.309 175.627 176.094 -0.264 0.000 1.129 92 V CA -0.955 61.246 62.300 -0.165 0.000 0.932 92 V CB 2.824 34.580 31.823 -0.112 0.000 1.024 92 V HN -0.296 nan 8.190 nan 0.000 0.426 93 V N 4.607 124.342 119.914 -0.298 0.000 2.394 93 V HA 0.392 4.500 4.120 -0.019 0.000 0.282 93 V C -0.023 175.926 176.094 -0.241 0.000 1.031 93 V CA -0.471 61.587 62.300 -0.403 0.000 0.881 93 V CB 1.725 33.157 31.823 -0.651 0.000 0.982 93 V HN 0.708 nan 8.190 nan 0.000 0.451 94 L N 4.496 125.616 121.223 -0.171 0.000 2.295 94 L HA 0.414 4.742 4.340 -0.019 0.000 0.288 94 L C 0.174 177.027 176.870 -0.029 0.000 1.079 94 L CA -0.312 54.488 54.840 -0.067 0.000 0.830 94 L CB 1.135 43.182 42.059 -0.019 0.000 1.200 94 L HN 0.732 nan 8.230 nan 0.000 0.438 95 E N 3.901 124.101 120.200 0.001 0.000 2.014 95 E HA 0.176 4.515 4.350 -0.019 0.000 0.275 95 E C -0.473 176.230 176.600 0.172 0.000 0.997 95 E CA -0.366 56.080 56.400 0.077 0.000 0.804 95 E CB 0.386 30.144 29.700 0.096 0.000 1.090 95 E HN 0.559 nan 8.360 nan 0.000 0.401 96 C N 3.145 122.570 119.300 0.209 0.000 2.976 96 C HA 0.163 4.611 4.460 -0.019 0.000 0.274 96 C C 1.720 176.876 174.990 0.278 0.000 1.487 96 C CA 0.221 59.376 59.018 0.228 0.000 1.789 96 C CB -1.253 26.607 27.740 0.200 0.000 2.771 96 C HN 0.821 nan 8.230 nan 0.000 0.551 97 T N -2.113 112.652 114.554 0.353 0.000 2.942 97 T HA 0.250 4.588 4.350 -0.019 0.000 0.265 97 T C 1.910 176.899 174.700 0.481 0.000 1.062 97 T CA 1.800 64.166 62.100 0.444 0.000 1.139 97 T CB -0.192 69.011 68.868 0.559 0.000 0.883 97 T HN 1.052 nan 8.240 nan 0.000 0.468 98 G N 0.611 109.616 108.800 0.341 0.000 2.253 98 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.251 98 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.251 98 G C 0.594 175.490 174.900 -0.006 0.000 0.998 98 G CA 0.240 45.416 45.100 0.127 0.000 0.621 98 G HN 0.566 nan 8.290 nan 0.000 0.524 99 F N -0.283 119.738 119.950 0.119 0.000 2.765 99 F HA 0.453 4.969 4.527 -0.018 0.000 0.302 99 F C 1.213 176.867 175.800 -0.244 0.000 1.111 99 F CA 0.178 58.133 58.000 -0.075 0.000 1.359 99 F CB 0.361 39.271 39.000 -0.150 0.000 1.097 99 F HN 0.237 nan 8.300 nan 0.000 0.577 100 Y N -0.925 119.508 120.300 0.221 0.000 2.698 100 Y HA 0.108 4.646 4.550 -0.021 0.000 0.261 100 Y C 1.205 177.186 175.900 0.135 0.000 1.104 100 Y CA -0.741 57.462 58.100 0.172 0.000 1.145 100 Y CB -0.260 38.324 38.460 0.207 0.000 1.191 100 Y HN -0.107 nan 8.280 nan 0.000 0.564 101 T N -2.592 112.078 114.554 0.193 0.000 3.792 101 T HA 0.147 4.486 4.350 -0.019 0.000 0.233 101 T C -0.351 174.417 174.700 0.112 0.000 0.860 101 T CA 0.029 62.214 62.100 0.142 0.000 0.915 101 T CB -0.533 68.385 68.868 0.083 0.000 1.216 101 T HN 0.287 nan 8.240 nan 0.000 0.664 102 D N -0.369 120.113 120.400 0.137 0.000 2.947 102 D HA 0.315 4.943 4.640 -0.019 0.000 0.224 102 D C 0.860 177.234 176.300 0.123 0.000 1.230 102 D CA -0.832 53.232 54.000 0.106 0.000 0.871 102 D CB 1.860 42.708 40.800 0.079 0.000 1.671 102 D HN -0.028 nan 8.370 nan 0.000 0.507 103 K N 2.291 122.750 120.400 0.098 0.000 2.059 103 K HA -0.222 4.086 4.320 -0.019 0.000 0.212 103 K C 0.776 177.436 176.600 0.099 0.000 1.050 103 K CA 2.207 58.551 56.287 0.095 0.000 0.927 103 K CB -0.154 32.390 32.500 0.073 0.000 0.714 103 K HN 0.423 nan 8.250 nan 0.000 0.447 104 D N -0.259 120.193 120.400 0.087 0.000 2.149 104 D HA -0.031 4.597 4.640 -0.019 0.000 0.201 104 D C 1.657 178.019 176.300 0.102 0.000 0.972 104 D CA 1.018 55.066 54.000 0.080 0.000 0.835 104 D CB 0.074 40.910 40.800 0.059 0.000 0.966 104 D HN 0.281 nan 8.370 nan 0.000 0.476 105 K N 0.216 120.694 120.400 0.130 0.000 2.062 105 K HA 0.046 4.354 4.320 -0.019 0.000 0.205 105 K C 1.970 178.742 176.600 0.286 0.000 1.051 105 K CA 0.948 57.352 56.287 0.196 0.000 0.941 105 K CB -0.022 32.585 32.500 0.179 0.000 0.719 105 K HN 0.003 nan 8.250 nan 0.000 0.440 106 A N 0.938 123.914 122.820 0.260 0.000 2.125 106 A HA -0.193 4.115 4.320 -0.019 0.000 0.219 106 A C 1.930 179.613 177.584 0.166 0.000 1.156 106 A CA 1.188 53.370 52.037 0.242 0.000 0.671 106 A CB -0.336 18.808 19.000 0.240 0.000 0.794 106 A HN 0.221 nan 8.150 nan 0.000 0.459 107 Q N -0.048 119.828 119.800 0.127 0.000 2.297 107 Q HA -0.064 4.264 4.340 -0.019 0.000 0.208 107 Q C 1.954 177.993 176.000 0.065 0.000 0.981 107 Q CA 1.532 57.392 55.803 0.095 0.000 0.876 107 Q CB -0.624 28.160 28.738 0.077 0.000 0.921 107 Q HN 0.624 nan 8.270 nan 0.000 0.446 108 A N -0.337 122.492 122.820 0.016 0.000 1.940 108 A HA -0.241 4.068 4.320 -0.019 0.000 0.219 108 A C 1.707 179.229 177.584 -0.104 0.000 1.176 108 A CA 1.690 53.685 52.037 -0.070 0.000 0.631 108 A CB -0.840 18.095 19.000 -0.109 0.000 0.814 108 A HN 0.524 nan 8.150 nan 0.000 0.446 109 H N -0.166 118.931 119.070 0.046 0.000 2.387 109 H HA -0.089 4.455 4.556 -0.020 0.000 0.299 109 H C 2.093 177.529 175.328 0.180 0.000 1.090 109 H CA 1.642 57.796 56.048 0.176 0.000 1.332 109 H CB -0.234 29.639 29.762 0.184 0.000 1.386 109 H HN 0.413 nan 8.280 nan 0.000 0.516 110 I N 0.938 121.635 120.570 0.211 0.000 2.315 110 I HA -0.156 4.002 4.170 -0.019 0.000 0.248 110 I C 2.098 178.275 176.117 0.100 0.000 1.117 110 I CA 0.874 62.258 61.300 0.139 0.000 1.404 110 I CB -0.918 37.140 38.000 0.096 0.000 1.071 110 I HN 0.223 nan 8.210 nan 0.000 0.419 111 E N 1.456 121.698 120.200 0.069 0.000 2.031 111 E HA -0.134 4.204 4.350 -0.019 0.000 0.193 111 E C 2.314 178.927 176.600 0.021 0.000 0.994 111 E CA 1.421 57.840 56.400 0.031 0.000 0.800 111 E CB -0.208 29.495 29.700 0.005 0.000 0.752 111 E HN 0.461 nan 8.360 nan 0.000 0.447 112 A N -0.034 122.790 122.820 0.007 0.000 2.186 112 A HA -0.019 4.289 4.320 -0.019 0.000 0.219 112 A C 1.759 179.390 177.584 0.079 0.000 1.159 112 A CA 1.455 53.466 52.037 -0.044 0.000 0.680 112 A CB -0.460 18.410 19.000 -0.216 0.000 0.787 112 A HN 0.429 nan 8.150 nan 0.000 0.467 113 G N -3.364 105.530 108.800 0.156 0.000 2.183 113 G HA2 0.265 4.213 3.960 -0.019 0.000 0.168 113 G HA3 0.265 4.213 3.960 -0.019 0.000 0.168 113 G C 0.215 175.218 174.900 0.172 0.000 1.008 113 G CA 0.077 45.267 45.100 0.151 0.000 0.677 113 G HN 1.433 nan 8.290 nan 0.000 0.498 114 A N 0.142 123.091 122.820 0.214 0.000 2.302 114 A HA 0.789 5.097 4.320 -0.019 0.000 0.285 114 A C 1.253 178.865 177.584 0.047 0.000 1.105 114 A CA 0.651 52.737 52.037 0.081 0.000 0.816 114 A CB 0.626 19.621 19.000 -0.007 0.000 1.067 114 A HN 0.256 nan 8.150 nan 0.000 0.489 115 K N 0.516 120.915 120.400 -0.002 0.000 1.984 115 K HA -0.032 4.276 4.320 -0.019 0.000 0.209 115 K C 0.162 176.765 176.600 0.005 0.000 1.046 115 K CA 1.268 57.556 56.287 0.001 0.000 0.934 115 K CB -0.096 32.395 32.500 -0.016 0.000 0.717 115 K HN 0.669 nan 8.250 nan 0.000 0.438 116 K N 0.350 120.738 120.400 -0.019 0.000 2.400 116 K HA 0.492 4.800 4.320 -0.019 0.000 0.246 116 K C -1.259 175.324 176.600 -0.028 0.000 0.995 116 K CA -0.815 55.468 56.287 -0.007 0.000 0.840 116 K CB 2.863 35.358 32.500 -0.008 0.000 1.293 116 K HN -0.243 nan 8.250 nan 0.000 0.445 117 V N 2.108 122.022 119.914 -0.000 0.000 2.569 117 V HA 0.275 4.383 4.120 -0.019 0.000 0.301 117 V C -1.318 174.783 176.094 0.012 0.000 1.044 117 V CA -0.911 61.378 62.300 -0.019 0.000 0.874 117 V CB 1.614 33.464 31.823 0.045 0.000 1.002 117 V HN 0.529 nan 8.190 nan 0.000 0.424 118 L N 6.610 127.828 121.223 -0.008 0.000 2.280 118 L HA 0.638 4.966 4.340 -0.019 0.000 0.287 118 L C -0.396 176.503 176.870 0.048 0.000 1.023 118 L CA 0.082 54.939 54.840 0.027 0.000 0.819 118 L CB 1.006 43.073 42.059 0.013 0.000 1.212 118 L HN 0.550 nan 8.230 nan 0.000 0.420 119 I N 4.114 124.738 120.570 0.090 0.000 2.352 119 I HA 0.185 4.344 4.170 -0.019 0.000 0.290 119 I C 0.794 177.002 176.117 0.152 0.000 1.036 119 I CA -0.202 61.175 61.300 0.129 0.000 1.336 119 I CB 1.319 39.409 38.000 0.149 0.000 1.407 119 I HN 0.780 nan 8.210 nan 0.000 0.497 120 S N 5.188 120.993 115.700 0.175 0.000 3.122 120 S HA 0.639 5.097 4.470 -0.019 0.000 0.249 120 S C 0.068 174.881 174.600 0.355 0.000 1.334 120 S CA -0.362 57.991 58.200 0.254 0.000 1.251 120 S CB -0.350 62.977 63.200 0.213 0.000 1.034 120 S HN 0.770 nan 8.310 nan 0.000 0.478 121 A N 0.856 123.839 122.820 0.271 0.000 2.567 121 A HA 0.723 5.032 4.320 -0.019 0.000 0.291 121 A C -3.374 174.293 177.584 0.138 0.000 1.048 121 A CA -1.515 50.628 52.037 0.177 0.000 0.661 121 A CB 0.122 19.201 19.000 0.132 0.000 1.288 121 A HN 0.302 nan 8.150 nan 0.000 0.424 122 P HA 0.435 nan 4.420 nan 0.000 0.268 122 P C -0.432 176.911 177.300 0.072 0.000 1.205 122 P CA 0.503 63.646 63.100 0.072 0.000 0.771 122 P CB 0.967 32.691 31.700 0.040 0.000 0.858 123 A N 1.805 124.669 122.820 0.074 0.000 2.454 123 A HA 0.722 5.030 4.320 -0.019 0.000 0.302 123 A C -0.120 177.500 177.584 0.060 0.000 1.079 123 A CA -0.418 51.664 52.037 0.075 0.000 0.731 123 A CB 0.972 20.031 19.000 0.098 0.000 1.299 123 A HN 0.521 nan 8.150 nan 0.000 0.413 124 T N -0.816 113.771 114.554 0.055 0.000 2.902 124 T HA 0.774 5.113 4.350 -0.019 0.000 0.280 124 T C 0.682 175.411 174.700 0.049 0.000 0.992 124 T CA 0.353 62.479 62.100 0.044 0.000 1.015 124 T CB 1.173 70.061 68.868 0.034 0.000 1.044 124 T HN 2.686 nan 8.240 nan 0.000 0.520 125 G N 0.908 109.733 108.800 0.041 0.000 2.610 125 G HA2 -0.051 3.897 3.960 -0.019 0.000 0.304 125 G HA3 -0.051 3.897 3.960 -0.019 0.000 0.304 125 G C -0.846 174.078 174.900 0.041 0.000 1.309 125 G CA -0.274 44.851 45.100 0.041 0.000 0.906 125 G HN 1.023 nan 8.290 nan 0.000 0.521 126 D N 0.688 121.113 120.400 0.040 0.000 2.517 126 D HA 0.504 5.132 4.640 -0.019 0.000 0.220 126 D C 0.254 176.580 176.300 0.043 0.000 1.158 126 D CA 0.127 54.149 54.000 0.037 0.000 0.992 126 D CB -0.534 40.286 40.800 0.033 0.000 1.058 126 D HN 0.971 nan 8.370 nan 0.000 0.516 127 L N -0.276 120.974 121.223 0.045 0.000 2.568 127 L HA 0.622 4.951 4.340 -0.019 0.000 0.257 127 L C -0.520 176.380 176.870 0.050 0.000 1.024 127 L CA -1.202 53.669 54.840 0.052 0.000 0.854 127 L CB 0.895 42.992 42.059 0.063 0.000 1.460 127 L HN -0.225 nan 8.230 nan 0.000 0.409 128 K N -0.097 120.336 120.400 0.055 0.000 2.185 128 K HA 0.685 4.993 4.320 -0.019 0.000 0.271 128 K C -0.691 175.947 176.600 0.064 0.000 1.013 128 K CA -0.373 55.947 56.287 0.054 0.000 0.943 128 K CB 1.106 33.640 32.500 0.057 0.000 0.998 128 K HN 0.738 nan 8.250 nan 0.000 0.468 129 T N 3.485 118.073 114.554 0.058 0.000 2.772 129 T HA 0.394 4.732 4.350 -0.019 0.000 0.288 129 T C -0.485 174.257 174.700 0.069 0.000 0.994 129 T CA -0.634 61.507 62.100 0.068 0.000 0.951 129 T CB 0.384 69.286 68.868 0.057 0.000 0.933 129 T HN 0.227 nan 8.240 nan 0.000 0.447 130 I N 3.886 124.511 120.570 0.093 0.000 2.406 130 I HA 0.427 4.586 4.170 -0.019 0.000 0.290 130 I C -0.231 175.958 176.117 0.119 0.000 0.999 130 I CA -1.078 60.281 61.300 0.098 0.000 1.124 130 I CB 1.758 39.832 38.000 0.124 0.000 1.289 130 I HN 0.300 nan 8.210 nan 0.000 0.441 131 V N 6.980 126.952 119.914 0.097 0.000 2.334 131 V HA 0.283 4.391 4.120 -0.019 0.000 0.281 131 V C -0.037 176.143 176.094 0.144 0.000 1.016 131 V CA -0.799 61.573 62.300 0.121 0.000 0.832 131 V CB 1.424 33.287 31.823 0.068 0.000 0.999 131 V HN 0.495 nan 8.190 nan 0.000 0.439 132 F N 4.871 124.854 119.950 0.055 0.000 2.607 132 F HA 0.126 4.642 4.527 -0.019 0.000 0.374 132 F C 1.408 177.291 175.800 0.138 0.000 1.104 132 F CA 1.205 59.239 58.000 0.056 0.000 1.296 132 F CB -0.063 38.883 39.000 -0.090 0.000 1.085 132 F HN 0.819 nan 8.300 nan 0.000 0.584 133 N N 1.554 120.193 118.700 -0.102 0.000 2.900 133 N HA -0.253 4.475 4.740 -0.019 0.000 0.240 133 N C 0.579 176.051 175.510 -0.064 0.000 0.953 133 N CA 1.157 54.188 53.050 -0.033 0.000 0.950 133 N CB -0.828 37.739 38.487 0.134 0.000 1.102 133 N HN 0.705 nan 8.380 nan 0.000 0.593 134 T N -0.981 113.526 114.554 -0.077 0.000 3.085 134 T HA 0.080 4.419 4.350 -0.019 0.000 0.241 134 T C 1.047 175.651 174.700 -0.159 0.000 0.988 134 T CA 0.981 63.017 62.100 -0.107 0.000 1.117 134 T CB 0.144 68.967 68.868 -0.075 0.000 0.978 134 T HN 0.474 nan 8.240 nan 0.000 0.454 135 N N 0.961 119.560 118.700 -0.168 0.000 2.193 135 N HA -0.034 4.695 4.740 -0.019 0.000 0.236 135 N C 0.950 176.330 175.510 -0.217 0.000 1.347 135 N CA -0.143 52.794 53.050 -0.189 0.000 0.812 135 N CB -0.778 37.653 38.487 -0.093 0.000 1.297 135 N HN 0.537 nan 8.380 nan 0.000 0.499 136 H N -0.277 118.620 119.070 -0.289 0.000 2.456 136 H HA -0.023 4.522 4.556 -0.019 0.000 0.296 136 H C 0.992 176.159 175.328 -0.268 0.000 1.079 136 H CA 1.124 56.969 56.048 -0.338 0.000 1.322 136 H CB -0.005 29.343 29.762 -0.689 0.000 1.388 136 H HN 0.144 nan 8.280 nan 0.000 0.538 137 Q N 1.154 120.542 119.800 -0.687 0.000 2.325 137 Q HA -0.140 4.188 4.340 -0.019 0.000 0.211 137 Q C 1.700 177.649 176.000 -0.085 0.000 0.988 137 Q CA 1.567 57.168 55.803 -0.336 0.000 0.887 137 Q CB -0.074 28.451 28.738 -0.354 0.000 0.915 137 Q HN 0.690 nan 8.270 nan 0.000 0.440 138 E N -0.950 119.206 120.200 -0.074 0.000 2.502 138 E HA 0.016 4.354 4.350 -0.019 0.000 0.194 138 E C -0.508 176.123 176.600 0.053 0.000 1.062 138 E CA -0.179 56.216 56.400 -0.009 0.000 0.867 138 E CB 0.172 29.860 29.700 -0.021 0.000 0.888 138 E HN 0.309 nan 8.360 nan 0.000 0.510 139 L N 1.849 123.145 121.223 0.121 0.000 2.313 139 L HA 0.063 4.391 4.340 -0.019 0.000 0.282 139 L C 0.722 177.682 176.870 0.150 0.000 1.092 139 L CA -0.395 54.547 54.840 0.171 0.000 0.831 139 L CB 0.694 42.928 42.059 0.292 0.000 1.159 139 L HN 0.071 nan 8.230 nan 0.000 0.442 140 D N 0.496 120.945 120.400 0.083 0.000 2.366 140 D HA 0.135 4.764 4.640 -0.019 0.000 0.205 140 D C 1.295 177.609 176.300 0.023 0.000 1.022 140 D CA 0.655 54.684 54.000 0.049 0.000 0.868 140 D CB 0.762 41.582 40.800 0.033 0.000 0.953 140 D HN 0.648 nan 8.370 nan 0.000 0.514 141 G N 0.017 108.832 108.800 0.026 0.000 2.316 141 G HA2 -0.318 3.630 3.960 -0.019 0.000 0.203 141 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.203 141 G C 1.323 176.228 174.900 0.009 0.000 0.999 141 G CA 0.529 45.629 45.100 0.001 0.000 0.649 141 G HN 0.606 nan 8.290 nan 0.000 0.489 142 S N 0.657 116.367 115.700 0.017 0.000 2.453 142 S HA 0.203 4.662 4.470 -0.019 0.000 0.231 142 S C 0.760 175.375 174.600 0.025 0.000 1.005 142 S CA 1.263 59.474 58.200 0.017 0.000 0.949 142 S CB -0.010 63.200 63.200 0.018 0.000 0.774 142 S HN 0.613 nan 8.310 nan 0.000 0.510 143 E N 2.120 122.340 120.200 0.034 0.000 2.442 143 E HA 0.229 4.567 4.350 -0.019 0.000 0.262 143 E C 1.102 177.725 176.600 0.039 0.000 1.004 143 E CA 0.731 57.156 56.400 0.041 0.000 0.928 143 E CB 0.452 30.184 29.700 0.054 0.000 0.937 143 E HN 0.515 nan 8.360 nan 0.000 0.446 144 T N -1.993 112.587 114.554 0.043 0.000 2.975 144 T HA 0.264 4.602 4.350 -0.019 0.000 0.257 144 T C 0.215 174.946 174.700 0.053 0.000 1.003 144 T CA -0.294 61.832 62.100 0.042 0.000 0.932 144 T CB 0.348 69.242 68.868 0.043 0.000 1.087 144 T HN 0.153 nan 8.240 nan 0.000 0.512 145 V N 1.674 121.625 119.914 0.061 0.000 2.623 145 V HA 0.729 4.837 4.120 -0.019 0.000 0.304 145 V C -1.054 175.084 176.094 0.073 0.000 1.054 145 V CA -0.858 61.486 62.300 0.073 0.000 0.882 145 V CB 2.069 33.943 31.823 0.086 0.000 1.002 145 V HN 0.217 nan 8.190 nan 0.000 0.424 146 V N 2.582 122.542 119.914 0.077 0.000 2.760 146 V HA 0.577 4.686 4.120 -0.019 0.000 0.309 146 V C -0.053 176.096 176.094 0.091 0.000 1.077 146 V CA -0.513 61.836 62.300 0.082 0.000 0.910 146 V CB 2.351 34.226 31.823 0.085 0.000 1.008 146 V HN 0.889 nan 8.190 nan 0.000 0.424 147 S N 2.474 118.231 115.700 0.096 0.000 2.525 147 S HA 0.526 4.984 4.470 -0.019 0.000 0.278 147 S C 1.014 175.687 174.600 0.123 0.000 1.234 147 S CA 0.246 58.513 58.200 0.111 0.000 1.058 147 S CB 1.332 64.595 63.200 0.105 0.000 0.983 147 S HN 1.151 nan 8.310 nan 0.000 0.495 148 G N 2.704 111.594 108.800 0.149 0.000 3.383 148 G HA2 0.511 4.459 3.960 -0.019 0.000 0.251 148 G HA3 0.511 4.459 3.960 -0.019 0.000 0.251 148 G C 0.809 175.867 174.900 0.263 0.000 1.203 148 G CA 0.359 45.558 45.100 0.165 0.000 0.852 148 G HN 1.535 nan 8.290 nan 0.000 0.531 149 A N -0.223 122.722 122.820 0.209 0.000 5.821 149 A HA 0.035 4.344 4.320 -0.019 0.000 0.282 149 A C 0.955 178.652 177.584 0.187 0.000 2.032 149 A CA 1.235 53.377 52.037 0.176 0.000 0.715 149 A CB -1.604 17.481 19.000 0.142 0.000 1.178 149 A HN 2.095 nan 8.150 nan 0.000 0.370 150 S N -2.168 113.555 115.700 0.039 0.000 2.709 150 S HA 0.551 5.009 4.470 -0.019 0.000 0.302 150 S C 1.285 175.628 174.600 -0.429 0.000 1.127 150 S CA 0.396 58.434 58.200 -0.270 0.000 0.905 150 S CB 1.003 64.119 63.200 -0.140 0.000 1.151 150 S HN 2.402 nan 8.310 nan 0.000 0.510 151 C N 0.177 119.058 119.300 -0.700 0.000 2.432 151 C HA 0.015 4.463 4.460 -0.019 0.000 0.277 151 C C 2.530 177.488 174.990 -0.053 0.000 1.249 151 C CA 1.466 60.334 59.018 -0.250 0.000 1.725 151 C CB -2.286 25.456 27.740 0.003 0.000 2.028 151 C HN 0.905 nan 8.230 nan 0.000 0.477 152 T N 1.370 115.910 114.554 -0.022 0.000 2.821 152 T HA -0.105 4.233 4.350 -0.019 0.000 0.267 152 T C 1.832 176.400 174.700 -0.219 0.000 1.046 152 T CA 2.226 64.205 62.100 -0.201 0.000 1.139 152 T CB -0.683 68.214 68.868 0.049 0.000 0.871 152 T HN 0.724 nan 8.240 nan 0.000 0.454 153 T N 2.506 116.998 114.554 -0.103 0.000 2.746 153 T HA -0.097 4.242 4.350 -0.019 0.000 0.267 153 T C 1.952 176.616 174.700 -0.061 0.000 1.039 153 T CA 0.870 62.932 62.100 -0.063 0.000 1.142 153 T CB -0.333 68.528 68.868 -0.013 0.000 0.866 153 T HN 0.423 nan 8.240 nan 0.000 0.444 154 N N 1.263 119.951 118.700 -0.020 0.000 2.223 154 N HA -0.095 4.633 4.740 -0.019 0.000 0.185 154 N C 2.210 177.678 175.510 -0.069 0.000 1.016 154 N CA 1.535 54.602 53.050 0.028 0.000 0.863 154 N CB -0.160 38.439 38.487 0.187 0.000 0.983 154 N HN 0.531 nan 8.380 nan 0.000 0.429 155 S N 0.503 116.047 115.700 -0.261 0.000 2.428 155 S HA -0.046 4.412 4.470 -0.019 0.000 0.230 155 S C 1.885 176.362 174.600 -0.207 0.000 1.014 155 S CA 0.335 58.333 58.200 -0.337 0.000 0.957 155 S CB -0.123 62.475 63.200 -1.002 0.000 0.784 155 S HN 0.199 nan 8.310 nan 0.000 0.499 156 L N 1.338 122.445 121.223 -0.194 0.000 2.253 156 L HA 0.514 4.842 4.340 -0.019 0.000 0.205 156 L C 2.544 179.337 176.870 -0.129 0.000 1.078 156 L CA 1.195 55.956 54.840 -0.131 0.000 0.805 156 L CB -1.023 40.971 42.059 -0.108 0.000 0.963 156 L HN 0.271 nan 8.230 nan 0.000 0.459 157 A N 1.249 123.992 122.820 -0.129 0.000 1.865 157 A HA -0.083 4.225 4.320 -0.019 0.000 0.217 157 A C -0.089 177.371 177.584 -0.207 0.000 1.191 157 A CA 1.987 53.948 52.037 -0.126 0.000 0.623 157 A CB -2.185 16.763 19.000 -0.086 0.000 0.826 157 A HN 0.492 nan 8.150 nan 0.000 0.444 158 P HA -0.069 nan 4.420 nan 0.000 0.220 158 P C 1.531 178.459 177.300 -0.620 0.000 1.148 158 P CA 1.302 64.031 63.100 -0.619 0.000 0.803 158 P CB -0.180 30.805 31.700 -1.192 0.000 0.782 159 V N 0.805 120.463 119.914 -0.426 0.000 2.323 159 V HA -0.134 3.975 4.120 -0.019 0.000 0.244 159 V C 2.825 178.902 176.094 -0.029 0.000 1.041 159 V CA 2.086 64.326 62.300 -0.100 0.000 1.025 159 V CB -1.669 30.216 31.823 0.103 0.000 0.656 159 V HN 0.084 nan 8.190 nan 0.000 0.451 160 A N 0.004 122.792 122.820 -0.054 0.000 1.930 160 A HA -0.240 4.068 4.320 -0.019 0.000 0.217 160 A C 2.295 179.866 177.584 -0.022 0.000 1.175 160 A CA 2.115 54.140 52.037 -0.021 0.000 0.627 160 A CB -0.445 18.536 19.000 -0.031 0.000 0.815 160 A HN 0.529 nan 8.150 nan 0.000 0.443 161 K N -0.349 120.012 120.400 -0.065 0.000 2.057 161 K HA -0.076 4.232 4.320 -0.019 0.000 0.207 161 K C 1.752 178.334 176.600 -0.029 0.000 1.049 161 K CA 1.545 57.797 56.287 -0.058 0.000 0.931 161 K CB -0.244 32.201 32.500 -0.092 0.000 0.714 161 K HN 0.199 nan 8.250 nan 0.000 0.440 162 V N 1.557 121.461 119.914 -0.018 0.000 2.270 162 V HA -0.251 3.857 4.120 -0.019 0.000 0.245 162 V C 2.317 178.471 176.094 0.100 0.000 1.043 162 V CA 1.684 64.002 62.300 0.030 0.000 1.014 162 V CB -0.391 31.473 31.823 0.067 0.000 0.645 162 V HN 0.332 nan 8.190 nan 0.000 0.447 163 L N 0.360 121.673 121.223 0.150 0.000 2.021 163 L HA -0.279 4.049 4.340 -0.019 0.000 0.215 163 L C 2.484 179.473 176.870 0.198 0.000 1.074 163 L CA 2.385 57.374 54.840 0.248 0.000 0.760 163 L CB -0.775 41.365 42.059 0.136 0.000 0.889 163 L HN 0.462 nan 8.230 nan 0.000 0.433 164 N N -0.167 118.585 118.700 0.087 0.000 2.080 164 N HA -0.195 4.533 4.740 -0.019 0.000 0.189 164 N C 1.502 177.024 175.510 0.020 0.000 1.036 164 N CA 1.642 54.723 53.050 0.051 0.000 0.846 164 N CB -0.087 38.409 38.487 0.016 0.000 1.015 164 N HN 0.170 nan 8.380 nan 0.000 0.423 165 D N -0.137 120.256 120.400 -0.012 0.000 2.123 165 D HA -0.114 4.514 4.640 -0.019 0.000 0.196 165 D C 0.969 177.200 176.300 -0.115 0.000 0.992 165 D CA 1.156 55.123 54.000 -0.055 0.000 0.833 165 D CB -0.277 40.486 40.800 -0.062 0.000 0.954 165 D HN 0.403 nan 8.370 nan 0.000 0.455 166 D N -1.585 118.703 120.400 -0.187 0.000 2.277 166 D HA 0.049 4.677 4.640 -0.019 0.000 0.209 166 D C 1.240 177.160 176.300 -0.633 0.000 0.970 166 D CA 0.418 54.129 54.000 -0.482 0.000 0.874 166 D CB 0.022 40.372 40.800 -0.750 0.000 0.982 166 D HN 0.227 nan 8.370 nan 0.000 0.504 167 F N -0.286 119.656 119.950 -0.013 0.000 2.752 167 F HA 0.376 4.892 4.527 -0.020 0.000 0.310 167 F C 1.011 176.807 175.800 -0.007 0.000 1.097 167 F CA 0.061 58.057 58.000 -0.008 0.000 1.238 167 F CB 0.615 39.613 39.000 -0.002 0.000 1.061 167 F HN -0.118 nan 8.300 nan 0.000 0.591 168 G N 2.429 111.307 108.800 0.130 0.000 3.414 168 G HA2 -0.204 3.744 3.960 -0.019 0.000 0.504 168 G HA3 -0.204 3.744 3.960 -0.019 0.000 0.504 168 G C -0.892 174.059 174.900 0.086 0.000 0.936 168 G CA -0.767 44.380 45.100 0.079 0.000 0.748 168 G HN 0.227 nan 8.290 nan 0.000 0.408 169 L N 4.227 125.487 121.223 0.062 0.000 2.315 169 L HA 0.512 4.840 4.340 -0.019 0.000 0.283 169 L C 1.378 178.265 176.870 0.028 0.000 1.089 169 L CA 0.094 54.962 54.840 0.045 0.000 0.833 169 L CB 1.282 43.362 42.059 0.034 0.000 1.170 169 L HN 0.426 nan 8.230 nan 0.000 0.442 170 V N 4.014 123.942 119.914 0.024 0.000 2.300 170 V HA 0.056 4.164 4.120 -0.019 0.000 0.241 170 V C 0.613 176.712 176.094 0.009 0.000 1.034 170 V CA 1.388 63.697 62.300 0.015 0.000 1.021 170 V CB -0.596 31.235 31.823 0.013 0.000 0.662 170 V HN 0.941 nan 8.190 nan 0.000 0.458 171 E N -1.072 119.132 120.200 0.006 0.000 2.401 171 E HA 0.579 4.917 4.350 -0.019 0.000 0.280 171 E C -0.769 175.831 176.600 -0.000 0.000 1.039 171 E CA -0.469 55.932 56.400 0.002 0.000 0.814 171 E CB 1.900 31.600 29.700 0.000 0.000 1.275 171 E HN 0.238 nan 8.360 nan 0.000 0.448 172 G N 1.147 109.946 108.800 -0.002 0.000 2.742 172 G HA2 0.556 4.504 3.960 -0.019 0.000 0.296 172 G HA3 0.556 4.504 3.960 -0.019 0.000 0.296 172 G C -1.407 173.489 174.900 -0.007 0.000 1.436 172 G CA -0.800 44.297 45.100 -0.005 0.000 0.928 172 G HN 0.365 nan 8.290 nan 0.000 0.520 173 L N 1.383 122.600 121.223 -0.009 0.000 2.303 173 L HA 0.819 5.147 4.340 -0.019 0.000 0.266 173 L C 0.062 176.924 176.870 -0.013 0.000 1.011 173 L CA -1.031 53.802 54.840 -0.011 0.000 0.818 173 L CB 2.439 44.492 42.059 -0.011 0.000 1.326 173 L HN 0.591 nan 8.230 nan 0.000 0.435 174 M N 0.791 120.384 119.600 -0.012 0.000 2.433 174 M HA 0.509 4.977 4.480 -0.019 0.000 0.290 174 M C -1.887 174.408 176.300 -0.009 0.000 1.173 174 M CA -0.111 55.181 55.300 -0.014 0.000 0.905 174 M CB 2.496 35.088 32.600 -0.013 0.000 1.692 174 M HN 0.511 nan 8.290 nan 0.000 0.462 175 T N 2.219 116.767 114.554 -0.010 0.000 2.848 175 T HA 0.429 4.767 4.350 -0.019 0.000 0.285 175 T C -0.908 173.802 174.700 0.018 0.000 0.995 175 T CA -0.330 61.771 62.100 0.002 0.000 0.970 175 T CB 1.692 70.555 68.868 -0.007 0.000 0.976 175 T HN 0.701 nan 8.240 nan 0.000 0.441 176 T N 3.398 117.990 114.554 0.062 0.000 2.749 176 T HA 0.551 4.889 4.350 -0.019 0.000 0.287 176 T C -0.337 174.435 174.700 0.121 0.000 0.970 176 T CA -0.642 61.535 62.100 0.129 0.000 0.980 176 T CB -0.262 68.772 68.868 0.276 0.000 0.924 176 T HN 0.326 nan 8.240 nan 0.000 0.456 177 I N 6.031 126.641 120.570 0.066 0.000 2.308 177 I HA 0.322 4.480 4.170 -0.019 0.000 0.293 177 I C 0.275 176.437 176.117 0.075 0.000 1.078 177 I CA -0.165 61.168 61.300 0.056 0.000 1.292 177 I CB 0.271 38.270 38.000 -0.001 0.000 1.423 177 I HN 0.663 nan 8.210 nan 0.000 0.493 178 H N 4.778 123.849 119.070 0.001 0.000 2.600 178 H HA 0.785 5.328 4.556 -0.020 0.000 0.357 178 H C -0.194 175.120 175.328 -0.023 0.000 1.106 178 H CA -0.909 55.125 56.048 -0.024 0.000 1.193 178 H CB 1.328 31.103 29.762 0.022 0.000 1.594 178 H HN 0.711 nan 8.280 nan 0.000 0.526 179 A N 3.407 126.215 122.820 -0.020 0.000 2.466 179 A HA 0.149 4.458 4.320 -0.019 0.000 0.238 179 A C -0.678 177.007 177.584 0.167 0.000 1.074 179 A CA -0.065 51.962 52.037 -0.017 0.000 0.774 179 A CB -0.361 18.512 19.000 -0.213 0.000 1.015 179 A HN 0.705 nan 8.150 nan 0.000 0.498 180 Y N 0.368 120.735 120.300 0.111 0.000 2.326 180 Y HA 0.558 5.095 4.550 -0.021 0.000 0.333 180 Y C 0.636 176.592 175.900 0.094 0.000 1.240 180 Y CA -0.376 57.779 58.100 0.092 0.000 1.365 180 Y CB 0.126 38.618 38.460 0.053 0.000 1.289 180 Y HN 0.740 nan 8.280 nan 0.000 0.548 181 T N -1.463 113.261 114.554 0.284 0.000 2.910 181 T HA 0.529 4.867 4.350 -0.019 0.000 0.287 181 T C 0.981 175.815 174.700 0.223 0.000 1.050 181 T CA -0.553 61.665 62.100 0.196 0.000 1.011 181 T CB 1.311 70.263 68.868 0.141 0.000 1.195 181 T HN 0.924 nan 8.240 nan 0.000 0.540 182 G N -0.591 108.312 108.800 0.171 0.000 2.679 182 G HA2 -0.030 3.918 3.960 -0.019 0.000 0.212 182 G HA3 -0.030 3.918 3.960 -0.019 0.000 0.212 182 G C 0.863 175.849 174.900 0.142 0.000 1.137 182 G CA 0.694 45.890 45.100 0.159 0.000 0.787 182 G HN 0.920 nan 8.290 nan 0.000 0.534 183 D N -0.635 119.851 120.400 0.143 0.000 2.347 183 D HA 0.018 4.646 4.640 -0.019 0.000 0.215 183 D C 1.350 177.774 176.300 0.206 0.000 0.976 183 D CA 0.171 54.266 54.000 0.158 0.000 0.884 183 D CB 0.120 41.005 40.800 0.142 0.000 0.915 183 D HN 0.342 nan 8.370 nan 0.000 0.526 184 Q N 0.190 120.083 119.800 0.154 0.000 2.260 184 Q HA 0.267 4.596 4.340 -0.019 0.000 0.238 184 Q C -0.512 175.547 176.000 0.097 0.000 0.948 184 Q CA -0.797 55.075 55.803 0.115 0.000 0.895 184 Q CB 0.886 29.664 28.738 0.067 0.000 1.218 184 Q HN 0.143 nan 8.270 nan 0.000 0.470 185 N N 0.330 119.074 118.700 0.073 0.000 2.530 185 N HA 0.076 4.804 4.740 -0.019 0.000 0.277 185 N C 0.463 175.958 175.510 -0.025 0.000 1.168 185 N CA 0.062 53.137 53.050 0.042 0.000 0.979 185 N CB 1.157 39.676 38.487 0.054 0.000 1.141 185 N HN 0.526 nan 8.380 nan 0.000 0.459 186 T N 0.523 115.063 114.554 -0.023 0.000 2.674 186 T HA -0.083 4.255 4.350 -0.019 0.000 0.265 186 T C 0.630 175.300 174.700 -0.050 0.000 1.039 186 T CA 1.261 63.330 62.100 -0.052 0.000 1.150 186 T CB 0.056 68.911 68.868 -0.022 0.000 0.864 186 T HN 0.423 nan 8.240 nan 0.000 0.427 187 Q N 1.117 120.903 119.800 -0.024 0.000 2.351 187 Q HA 0.303 4.631 4.340 -0.019 0.000 0.273 187 Q C -1.166 174.828 176.000 -0.010 0.000 1.077 187 Q CA -0.731 55.060 55.803 -0.021 0.000 0.843 187 Q CB 1.060 29.791 28.738 -0.012 0.000 1.367 187 Q HN 0.218 nan 8.270 nan 0.000 0.449 188 D N 1.415 121.809 120.400 -0.011 0.000 2.554 188 D HA 0.232 4.860 4.640 -0.019 0.000 0.251 188 D C -0.613 175.693 176.300 0.008 0.000 1.213 188 D CA 0.784 54.782 54.000 -0.002 0.000 0.900 188 D CB 0.175 40.972 40.800 -0.005 0.000 1.135 188 D HN 0.536 nan 8.370 nan 0.000 0.522 189 A N 3.760 126.593 122.820 0.022 0.000 2.609 189 A HA 0.642 4.950 4.320 -0.019 0.000 0.291 189 A C -2.720 174.893 177.584 0.049 0.000 1.096 189 A CA -1.446 50.609 52.037 0.029 0.000 0.684 189 A CB 1.142 20.158 19.000 0.027 0.000 1.282 189 A HN 0.213 nan 8.150 nan 0.000 0.412 190 P HA 0.060 nan 4.420 nan 0.000 0.266 190 P C -0.775 176.579 177.300 0.091 0.000 1.186 190 P CA 0.640 63.773 63.100 0.055 0.000 0.767 190 P CB 0.153 31.870 31.700 0.029 0.000 0.820 191 H N 2.356 121.428 119.070 0.004 0.000 2.679 191 H HA 0.280 4.825 4.556 -0.019 0.000 0.367 191 H C 1.002 176.335 175.328 0.008 0.000 1.162 191 H CA -0.821 55.230 56.048 0.006 0.000 1.181 191 H CB 1.462 31.225 29.762 0.001 0.000 1.693 191 H HN 0.307 nan 8.280 nan 0.000 0.538 192 R N 1.989 122.067 120.500 -0.703 0.000 2.120 192 R HA -0.056 4.272 4.340 -0.019 0.000 0.234 192 R C 0.591 176.800 176.300 -0.151 0.000 1.123 192 R CA 1.336 57.216 56.100 -0.367 0.000 0.975 192 R CB 0.245 30.320 30.300 -0.375 0.000 0.866 192 R HN 0.501 nan 8.270 nan 0.000 0.446 193 K N -1.186 119.218 120.400 0.007 0.000 2.514 193 K HA 0.152 4.460 4.320 -0.019 0.000 0.207 193 K C 0.193 176.887 176.600 0.156 0.000 1.035 193 K CA 0.458 56.818 56.287 0.121 0.000 1.113 193 K CB 1.347 33.934 32.500 0.146 0.000 0.846 193 K HN 0.374 nan 8.250 nan 0.000 0.491 194 G N 2.280 111.186 108.800 0.177 0.000 2.168 194 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.257 194 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.257 194 G C -0.238 174.713 174.900 0.085 0.000 0.997 194 G CA 0.391 45.558 45.100 0.112 0.000 0.708 194 G HN 0.447 nan 8.290 nan 0.000 0.520 195 D N 0.222 120.679 120.400 0.096 0.000 2.348 195 D HA 0.271 4.900 4.640 -0.019 0.000 0.259 195 D C 1.531 177.766 176.300 -0.108 0.000 1.296 195 D CA -0.180 53.764 54.000 -0.093 0.000 0.931 195 D CB 0.478 41.090 40.800 -0.313 0.000 1.067 195 D HN 0.270 nan 8.370 nan 0.000 0.503 196 K N 2.294 122.662 120.400 -0.053 0.000 2.281 196 K HA -0.089 4.219 4.320 -0.019 0.000 0.203 196 K C 1.809 178.373 176.600 -0.061 0.000 1.046 196 K CA 1.054 57.319 56.287 -0.038 0.000 0.938 196 K CB 0.339 32.826 32.500 -0.022 0.000 0.737 196 K HN 0.327 nan 8.250 nan 0.000 0.458 197 R N -0.913 119.530 120.500 -0.095 0.000 2.123 197 R HA 0.153 4.482 4.340 -0.019 0.000 0.209 197 R C 1.957 178.181 176.300 -0.127 0.000 1.078 197 R CA 0.394 56.439 56.100 -0.090 0.000 1.028 197 R CB 0.092 30.348 30.300 -0.074 0.000 0.939 197 R HN -0.011 nan 8.270 nan 0.000 0.463 198 R N 0.581 120.940 120.500 -0.235 0.000 2.237 198 R HA 0.016 4.345 4.340 -0.019 0.000 0.219 198 R C 1.980 178.161 176.300 -0.199 0.000 1.080 198 R CA 0.878 56.795 56.100 -0.305 0.000 0.995 198 R CB -0.082 29.825 30.300 -0.655 0.000 0.875 198 R HN 0.169 nan 8.270 nan 0.000 0.462 199 A N 1.145 123.884 122.820 -0.136 0.000 2.019 199 A HA -0.077 4.231 4.320 -0.019 0.000 0.219 199 A C 0.818 178.403 177.584 0.003 0.000 1.164 199 A CA 0.862 52.906 52.037 0.012 0.000 0.644 199 A CB -0.046 18.968 19.000 0.024 0.000 0.805 199 A HN 0.036 nan 8.150 nan 0.000 0.449 200 R N -0.366 120.116 120.500 -0.029 0.000 2.582 200 R HA 0.445 4.773 4.340 -0.019 0.000 0.271 200 R C 0.356 176.632 176.300 -0.040 0.000 1.078 200 R CA 0.195 56.278 56.100 -0.029 0.000 1.127 200 R CB -0.249 30.031 30.300 -0.033 0.000 1.038 200 R HN 0.251 nan 8.270 nan 0.000 0.500 201 A N 1.855 124.648 122.820 -0.044 0.000 2.558 201 A HA 0.117 4.425 4.320 -0.019 0.000 0.262 201 A C 1.459 178.976 177.584 -0.111 0.000 1.049 201 A CA 0.811 52.805 52.037 -0.072 0.000 0.804 201 A CB -0.278 18.686 19.000 -0.060 0.000 0.957 201 A HN 0.835 nan 8.150 nan 0.000 0.520 202 A N 3.304 126.016 122.820 -0.180 0.000 1.902 202 A HA 0.134 4.442 4.320 -0.019 0.000 0.217 202 A C 2.061 179.423 177.584 -0.370 0.000 1.181 202 A CA 1.955 53.820 52.037 -0.287 0.000 0.623 202 A CB -0.428 18.305 19.000 -0.445 0.000 0.818 202 A HN 1.820 nan 8.150 nan 0.000 0.443 203 A N -1.271 121.309 122.820 -0.400 0.000 2.337 203 A HA 0.315 4.624 4.320 -0.019 0.000 0.227 203 A C 0.953 178.486 177.584 -0.086 0.000 1.259 203 A CA 0.267 52.145 52.037 -0.266 0.000 0.870 203 A CB 0.042 18.890 19.000 -0.254 0.000 0.927 203 A HN 0.332 nan 8.150 nan 0.000 0.497 204 E N -0.298 119.856 120.200 -0.076 0.000 2.676 204 E HA 0.159 4.497 4.350 -0.019 0.000 0.222 204 E C -1.080 175.508 176.600 -0.020 0.000 0.968 204 E CA 0.008 56.386 56.400 -0.036 0.000 1.090 204 E CB 0.199 29.875 29.700 -0.039 0.000 1.066 204 E HN 0.659 nan 8.360 nan 0.000 0.496 205 N N 0.109 118.799 118.700 -0.017 0.000 2.308 205 N HA 0.370 5.098 4.740 -0.019 0.000 0.283 205 N C -0.971 174.546 175.510 0.012 0.000 1.105 205 N CA -0.521 52.526 53.050 -0.006 0.000 0.840 205 N CB 2.244 40.720 38.487 -0.018 0.000 1.633 205 N HN -0.135 nan 8.380 nan 0.000 0.476 206 I N 2.107 122.685 120.570 0.013 0.000 2.396 206 I HA 0.265 4.423 4.170 -0.019 0.000 0.289 206 I C -0.415 175.707 176.117 0.008 0.000 1.056 206 I CA 0.089 61.401 61.300 0.019 0.000 1.365 206 I CB 0.258 38.268 38.000 0.016 0.000 1.407 206 I HN 0.342 nan 8.210 nan 0.000 0.509 207 I N 8.977 129.553 120.570 0.009 0.000 2.420 207 I HA 0.317 4.476 4.170 -0.019 0.000 0.282 207 I C -2.358 173.752 176.117 -0.012 0.000 1.019 207 I CA -1.990 59.305 61.300 -0.008 0.000 1.130 207 I CB 1.590 39.581 38.000 -0.015 0.000 1.262 207 I HN 0.253 nan 8.210 nan 0.000 0.454 208 P HA 0.259 nan 4.420 nan 0.000 0.271 208 P C -0.899 176.380 177.300 -0.035 0.000 1.218 208 P CA -0.148 62.940 63.100 -0.020 0.000 0.780 208 P CB 0.680 32.369 31.700 -0.018 0.000 0.901 209 N N -0.760 117.918 118.700 -0.037 0.000 3.261 209 N HA 0.379 5.107 4.740 -0.019 0.000 0.248 209 N C -1.307 174.172 175.510 -0.052 0.000 1.498 209 N CA -0.504 52.513 53.050 -0.055 0.000 0.884 209 N CB 0.803 39.244 38.487 -0.077 0.000 1.428 209 N HN 0.335 nan 8.380 nan 0.000 0.517 210 S N -1.045 114.619 115.700 -0.060 0.000 2.693 210 S HA 0.700 5.158 4.470 -0.019 0.000 0.276 210 S C -0.402 174.162 174.600 -0.061 0.000 1.192 210 S CA -0.348 57.823 58.200 -0.049 0.000 0.994 210 S CB 1.546 64.720 63.200 -0.043 0.000 1.012 210 S HN 0.498 nan 8.310 nan 0.000 0.550 211 T N -0.404 114.126 114.554 -0.041 0.000 2.886 211 T HA 0.563 4.901 4.350 -0.019 0.000 0.292 211 T C 1.293 175.978 174.700 -0.025 0.000 1.012 211 T CA -0.060 62.018 62.100 -0.036 0.000 0.982 211 T CB 0.881 69.745 68.868 -0.007 0.000 1.018 211 T HN 0.841 nan 8.240 nan 0.000 0.451 212 G N 2.388 111.172 108.800 -0.026 0.000 2.469 212 G HA2 -0.158 3.791 3.960 -0.019 0.000 0.219 212 G HA3 -0.158 3.791 3.960 -0.019 0.000 0.219 212 G C 1.783 176.675 174.900 -0.014 0.000 1.150 212 G CA 1.160 46.249 45.100 -0.019 0.000 0.763 212 G HN 1.011 nan 8.290 nan 0.000 0.561 213 A N 1.074 123.885 122.820 -0.015 0.000 2.032 213 A HA 0.159 4.467 4.320 -0.019 0.000 0.221 213 A C 2.792 180.366 177.584 -0.016 0.000 1.165 213 A CA 2.305 54.331 52.037 -0.020 0.000 0.645 213 A CB -0.689 18.293 19.000 -0.030 0.000 0.807 213 A HN 0.874 nan 8.150 nan 0.000 0.453 214 A N -0.799 122.013 122.820 -0.012 0.000 1.883 214 A HA -0.143 4.166 4.320 -0.019 0.000 0.217 214 A C 2.092 179.671 177.584 -0.009 0.000 1.186 214 A CA 2.221 54.251 52.037 -0.011 0.000 0.624 214 A CB -0.258 18.735 19.000 -0.011 0.000 0.822 214 A HN 0.369 nan 8.150 nan 0.000 0.444 215 K N -0.989 119.407 120.400 -0.007 0.000 2.262 215 K HA 0.380 4.688 4.320 -0.019 0.000 0.200 215 K C 1.806 178.406 176.600 0.000 0.000 1.058 215 K CA 0.931 57.216 56.287 -0.003 0.000 0.974 215 K CB -0.669 31.830 32.500 -0.002 0.000 0.910 215 K HN 0.313 nan 8.250 nan 0.000 0.484 216 A N 0.695 123.516 122.820 0.002 0.000 2.264 216 A HA -0.034 4.274 4.320 -0.019 0.000 0.207 216 A C 1.794 179.380 177.584 0.004 0.000 1.196 216 A CA 0.635 52.677 52.037 0.008 0.000 0.778 216 A CB -0.676 18.333 19.000 0.014 0.000 0.779 216 A HN 0.240 nan 8.150 nan 0.000 0.483 217 I N -0.879 119.689 120.570 -0.004 0.000 2.494 217 I HA 0.083 4.242 4.170 -0.019 0.000 0.250 217 I C 2.183 178.295 176.117 -0.009 0.000 1.112 217 I CA 1.472 62.766 61.300 -0.011 0.000 1.438 217 I CB -0.426 37.563 38.000 -0.018 0.000 1.111 217 I HN 0.193 nan 8.210 nan 0.000 0.431 218 G N 0.148 108.944 108.800 -0.006 0.000 2.559 218 G HA2 -0.201 3.747 3.960 -0.019 0.000 0.216 218 G HA3 -0.201 3.747 3.960 -0.019 0.000 0.216 218 G C 1.664 176.562 174.900 -0.003 0.000 1.126 218 G CA 0.458 45.555 45.100 -0.006 0.000 0.778 218 G HN 0.358 nan 8.290 nan 0.000 0.543 219 K N -0.399 120.003 120.400 0.002 0.000 2.243 219 K HA 0.126 4.434 4.320 -0.019 0.000 0.201 219 K C 2.223 178.826 176.600 0.006 0.000 1.051 219 K CA 0.353 56.645 56.287 0.008 0.000 0.970 219 K CB 0.262 32.772 32.500 0.017 0.000 0.755 219 K HN 0.243 nan 8.250 nan 0.000 0.465 220 V N 0.890 120.804 119.914 0.000 0.000 2.685 220 V HA 0.056 4.164 4.120 -0.019 0.000 0.244 220 V C 0.914 176.995 176.094 -0.022 0.000 1.054 220 V CA 0.797 63.093 62.300 -0.006 0.000 1.076 220 V CB 0.160 31.980 31.823 -0.004 0.000 0.725 220 V HN 0.143 nan 8.190 nan 0.000 0.467 221 I N 1.092 121.648 120.570 -0.023 0.000 2.555 221 I HA 0.255 4.413 4.170 -0.019 0.000 0.275 221 I C -1.971 174.134 176.117 -0.020 0.000 1.082 221 I CA -1.551 59.733 61.300 -0.028 0.000 1.167 221 I CB 1.797 39.777 38.000 -0.034 0.000 1.312 221 I HN 0.096 nan 8.210 nan 0.000 0.493 222 P HA -0.209 nan 4.420 nan 0.000 0.218 222 P C 1.286 178.579 177.300 -0.011 0.000 1.148 222 P CA 1.209 64.302 63.100 -0.012 0.000 0.822 222 P CB 0.100 31.793 31.700 -0.011 0.000 0.784 223 E N 0.541 120.732 120.200 -0.015 0.000 2.478 223 E HA -0.109 4.229 4.350 -0.019 0.000 0.198 223 E C 1.476 178.071 176.600 -0.009 0.000 1.046 223 E CA 0.843 57.236 56.400 -0.012 0.000 0.870 223 E CB -0.764 28.927 29.700 -0.015 0.000 0.818 223 E HN 0.434 nan 8.360 nan 0.000 0.527 224 I N -1.791 118.773 120.570 -0.010 0.000 4.009 224 I HA 0.307 4.465 4.170 -0.019 0.000 0.331 224 I C -0.066 176.047 176.117 -0.006 0.000 1.462 224 I CA -0.801 60.495 61.300 -0.007 0.000 1.117 224 I CB 0.222 38.218 38.000 -0.007 0.000 1.091 224 I HN -0.344 nan 8.210 nan 0.000 0.410 225 D N 2.885 123.281 120.400 -0.006 0.000 2.648 225 D HA 0.129 4.757 4.640 -0.019 0.000 0.229 225 D C 1.603 177.901 176.300 -0.003 0.000 1.119 225 D CA 2.221 56.218 54.000 -0.004 0.000 0.850 225 D CB 0.720 41.518 40.800 -0.003 0.000 1.169 225 D HN 0.615 nan 8.370 nan 0.000 0.489 226 G N 3.498 112.296 108.800 -0.003 0.000 2.189 226 G HA2 -0.371 3.578 3.960 -0.019 0.000 0.267 226 G HA3 -0.371 3.578 3.960 -0.019 0.000 0.267 226 G C 1.065 175.963 174.900 -0.003 0.000 0.975 226 G CA 0.810 45.909 45.100 -0.003 0.000 0.644 226 G HN 0.600 nan 8.290 nan 0.000 0.537 227 K N -0.822 119.576 120.400 -0.003 0.000 2.354 227 K HA 0.428 4.737 4.320 -0.019 0.000 0.194 227 K C 0.818 177.416 176.600 -0.003 0.000 1.038 227 K CA 0.246 56.532 56.287 -0.002 0.000 1.052 227 K CB 0.471 32.971 32.500 -0.000 0.000 0.861 227 K HN 0.407 nan 8.250 nan 0.000 0.535 228 L N 0.234 121.454 121.223 -0.005 0.000 2.333 228 L HA 0.482 4.810 4.340 -0.019 0.000 0.263 228 L C -0.980 175.885 176.870 -0.008 0.000 1.014 228 L CA -1.012 53.824 54.840 -0.007 0.000 0.820 228 L CB 1.863 43.917 42.059 -0.010 0.000 1.352 228 L HN -0.129 nan 8.230 nan 0.000 0.421 229 D N -0.529 119.865 120.400 -0.008 0.000 2.671 229 D HA 0.766 5.394 4.640 -0.019 0.000 0.273 229 D C -0.928 175.367 176.300 -0.009 0.000 1.264 229 D CA 0.417 54.412 54.000 -0.009 0.000 0.788 229 D CB 2.398 43.193 40.800 -0.008 0.000 1.324 229 D HN 0.833 nan 8.370 nan 0.000 0.424 230 G N -1.304 107.490 108.800 -0.009 0.000 2.324 230 G HA2 0.583 4.531 3.960 -0.019 0.000 0.293 230 G HA3 0.583 4.531 3.960 -0.019 0.000 0.293 230 G C -0.762 174.133 174.900 -0.008 0.000 1.297 230 G CA 0.017 45.112 45.100 -0.008 0.000 0.853 230 G HN 0.814 nan 8.290 nan 0.000 0.535 231 G N -1.489 107.308 108.800 -0.005 0.000 3.135 231 G HA2 1.010 4.958 3.960 -0.019 0.000 0.278 231 G HA3 1.010 4.958 3.960 -0.019 0.000 0.278 231 G C -0.649 174.253 174.900 0.004 0.000 1.302 231 G CA 0.435 45.530 45.100 -0.007 0.000 0.880 231 G HN 1.976 nan 8.290 nan 0.000 0.574 232 A N -0.868 121.949 122.820 -0.005 0.000 2.413 232 A HA 0.785 5.093 4.320 -0.019 0.000 0.307 232 A C -1.057 176.533 177.584 0.009 0.000 1.087 232 A CA -0.562 51.482 52.037 0.011 0.000 0.750 232 A CB 1.910 20.887 19.000 -0.039 0.000 1.296 232 A HN 0.343 nan 8.150 nan 0.000 0.423 233 Q N 1.806 121.629 119.800 0.038 0.000 2.363 233 Q HA 0.307 4.635 4.340 -0.019 0.000 0.265 233 Q C -0.920 175.120 176.000 0.067 0.000 1.032 233 Q CA -0.663 55.161 55.803 0.035 0.000 0.746 233 Q CB 1.655 30.411 28.738 0.029 0.000 1.237 233 Q HN 0.592 nan 8.270 nan 0.000 0.475 234 R N 1.385 121.916 120.500 0.052 0.000 2.347 234 R HA 0.338 4.666 4.340 -0.019 0.000 0.304 234 R C 0.324 176.688 176.300 0.107 0.000 1.072 234 R CA -0.139 56.017 56.100 0.094 0.000 0.980 234 R CB 0.214 30.552 30.300 0.063 0.000 0.986 234 R HN 0.463 nan 8.270 nan 0.000 0.448 235 V N 0.618 120.621 119.914 0.147 0.000 3.102 235 V HA 0.613 4.722 4.120 -0.019 0.000 0.312 235 V C -2.494 173.733 176.094 0.221 0.000 1.135 235 V CA -2.733 59.649 62.300 0.136 0.000 1.022 235 V CB 2.615 34.494 31.823 0.093 0.000 1.056 235 V HN 0.434 nan 8.190 nan 0.000 0.436 236 P HA 0.295 nan 4.420 nan 0.000 0.230 236 P C -0.453 176.999 177.300 0.253 0.000 1.791 236 P CA 0.207 63.478 63.100 0.286 0.000 1.020 236 P CB -0.137 31.648 31.700 0.141 0.000 1.977 237 V N -2.203 117.815 119.914 0.174 0.000 2.823 237 V HA 0.821 4.929 4.120 -0.019 0.000 0.312 237 V C 0.877 176.751 176.094 -0.367 0.000 1.072 237 V CA -0.785 61.508 62.300 -0.012 0.000 0.937 237 V CB 1.807 33.612 31.823 -0.030 0.000 1.013 237 V HN 0.047 nan 8.190 nan 0.000 0.430 238 A N 2.243 124.813 122.820 -0.416 0.000 2.030 238 A HA 0.477 4.785 4.320 -0.019 0.000 0.215 238 A C 1.145 178.464 177.584 -0.442 0.000 1.164 238 A CA 1.321 52.928 52.037 -0.716 0.000 0.697 238 A CB -0.076 18.731 19.000 -0.322 0.000 0.827 238 A HN 1.222 nan 8.150 nan 0.000 0.457 239 T N -2.342 112.051 114.554 -0.269 0.000 2.840 239 T HA 0.535 4.873 4.350 -0.019 0.000 0.317 239 T C -0.842 173.753 174.700 -0.175 0.000 1.401 239 T CA 0.594 62.571 62.100 -0.205 0.000 1.028 239 T CB 1.357 70.141 68.868 -0.140 0.000 1.317 239 T HN 1.863 nan 8.240 nan 0.000 0.495 240 G N 2.030 110.709 108.800 -0.202 0.000 3.434 240 G HA2 0.274 4.222 3.960 -0.019 0.000 0.686 240 G HA3 0.274 4.222 3.960 -0.019 0.000 0.686 240 G C -0.642 174.116 174.900 -0.237 0.000 1.099 240 G CA -0.134 44.863 45.100 -0.172 0.000 0.931 240 G HN 0.892 nan 8.290 nan 0.000 0.520 241 S N 0.067 115.531 115.700 -0.393 0.000 2.697 241 S HA 0.893 5.351 4.470 -0.019 0.000 0.289 241 S C -0.885 173.594 174.600 -0.202 0.000 1.149 241 S CA -0.790 57.114 58.200 -0.494 0.000 0.850 241 S CB 2.194 64.702 63.200 -1.153 0.000 1.151 241 S HN 1.750 nan 8.310 nan 0.000 0.491 242 L N 1.296 122.461 121.223 -0.097 0.000 2.516 242 L HA 0.562 4.890 4.340 -0.019 0.000 0.267 242 L C -1.118 175.763 176.870 0.018 0.000 0.957 242 L CA 0.133 54.888 54.840 -0.142 0.000 0.860 242 L CB 1.942 43.609 42.059 -0.653 0.000 1.265 242 L HN 0.648 nan 8.230 nan 0.000 0.403 243 T N 3.945 118.542 114.554 0.072 0.000 2.743 243 T HA 0.418 4.757 4.350 -0.019 0.000 0.293 243 T C -0.579 174.061 174.700 -0.099 0.000 0.945 243 T CA -0.303 61.801 62.100 0.007 0.000 1.030 243 T CB 0.497 69.339 68.868 -0.043 0.000 0.912 243 T HN 0.558 nan 8.240 nan 0.000 0.483 244 E N 2.359 122.508 120.200 -0.085 0.000 2.166 244 E HA 0.496 4.835 4.350 -0.019 0.000 0.275 244 E C -1.050 175.517 176.600 -0.054 0.000 0.941 244 E CA -0.922 55.420 56.400 -0.096 0.000 0.784 244 E CB 1.949 31.590 29.700 -0.099 0.000 1.115 244 E HN 0.225 nan 8.360 nan 0.000 0.399 245 L N 2.296 123.492 121.223 -0.044 0.000 2.376 245 L HA 0.380 4.708 4.340 -0.019 0.000 0.275 245 L C -1.028 175.830 176.870 -0.019 0.000 0.987 245 L CA -0.133 54.694 54.840 -0.021 0.000 0.828 245 L CB 2.072 44.129 42.059 -0.002 0.000 1.249 245 L HN 0.369 nan 8.230 nan 0.000 0.409 246 T N 5.178 119.720 114.554 -0.019 0.000 2.770 246 T HA 0.698 5.036 4.350 -0.019 0.000 0.283 246 T C -0.523 174.168 174.700 -0.015 0.000 0.988 246 T CA -0.375 61.714 62.100 -0.020 0.000 0.957 246 T CB 1.135 69.990 68.868 -0.022 0.000 0.930 246 T HN 0.573 nan 8.240 nan 0.000 0.443 247 V N 0.984 120.888 119.914 -0.017 0.000 3.102 247 V HA 0.907 5.015 4.120 -0.019 0.000 0.312 247 V C -0.755 175.328 176.094 -0.019 0.000 1.135 247 V CA -0.986 61.306 62.300 -0.014 0.000 1.022 247 V CB 1.963 33.781 31.823 -0.008 0.000 1.056 247 V HN 0.531 nan 8.190 nan 0.000 0.436 248 V N 3.291 123.199 119.914 -0.010 0.000 2.513 248 V HA 0.610 4.719 4.120 -0.019 0.000 0.299 248 V C -0.134 175.961 176.094 0.001 0.000 1.035 248 V CA -0.377 61.917 62.300 -0.008 0.000 0.889 248 V CB 1.320 33.142 31.823 -0.003 0.000 0.988 248 V HN 0.818 nan 8.190 nan 0.000 0.440 249 L N 2.662 123.887 121.223 0.003 0.000 2.303 249 L HA 0.591 4.919 4.340 -0.019 0.000 0.266 249 L C 1.162 178.059 176.870 0.045 0.000 1.011 249 L CA -0.712 54.148 54.840 0.033 0.000 0.818 249 L CB 1.863 43.940 42.059 0.029 0.000 1.326 249 L HN 0.557 nan 8.230 nan 0.000 0.435 250 E N 0.462 120.703 120.200 0.069 0.000 2.028 250 E HA -0.090 4.249 4.350 -0.019 0.000 0.190 250 E C 0.330 176.972 176.600 0.071 0.000 0.984 250 E CA 0.706 57.141 56.400 0.058 0.000 0.800 250 E CB -0.004 29.726 29.700 0.051 0.000 0.758 250 E HN 0.320 nan 8.360 nan 0.000 0.448 251 K N 1.409 121.881 120.400 0.120 0.000 2.527 251 K HA -0.105 4.203 4.320 -0.019 0.000 0.278 251 K C 1.106 177.767 176.600 0.101 0.000 0.981 251 K CA 0.379 56.750 56.287 0.140 0.000 1.009 251 K CB 0.587 33.260 32.500 0.289 0.000 0.895 251 K HN -0.106 nan 8.250 nan 0.000 0.493 252 Q N 1.529 121.376 119.800 0.078 0.000 2.304 252 Q HA 0.029 4.358 4.340 -0.019 0.000 0.204 252 Q C -0.141 175.882 176.000 0.038 0.000 0.936 252 Q CA 1.028 56.858 55.803 0.046 0.000 0.878 252 Q CB 0.406 29.165 28.738 0.034 0.000 0.983 252 Q HN 0.603 nan 8.270 nan 0.000 0.516 253 D N 0.407 120.837 120.400 0.050 0.000 3.088 253 D HA 0.175 4.803 4.640 -0.019 0.000 0.310 253 D C -0.895 175.430 176.300 0.041 0.000 1.351 253 D CA -0.089 53.933 54.000 0.037 0.000 0.921 253 D CB 0.584 41.405 40.800 0.034 0.000 1.045 253 D HN -0.185 nan 8.370 nan 0.000 0.504 254 V N 1.209 121.135 119.914 0.019 0.000 2.655 254 V HA 0.236 4.345 4.120 -0.019 0.000 0.300 254 V C 1.171 177.248 176.094 -0.028 0.000 1.044 254 V CA -0.041 62.246 62.300 -0.022 0.000 1.095 254 V CB 0.920 32.639 31.823 -0.172 0.000 0.952 254 V HN 0.425 nan 8.190 nan 0.000 0.485 255 T N 1.081 115.631 114.554 -0.008 0.000 2.949 255 T HA 0.513 4.851 4.350 -0.019 0.000 0.287 255 T C 0.939 175.634 174.700 -0.009 0.000 1.034 255 T CA -0.593 61.507 62.100 0.001 0.000 1.018 255 T CB 1.650 70.535 68.868 0.028 0.000 1.135 255 T HN 0.100 nan 8.240 nan 0.000 0.532 256 V N 1.152 121.072 119.914 0.009 0.000 2.295 256 V HA -0.127 3.981 4.120 -0.019 0.000 0.246 256 V C 2.722 178.854 176.094 0.063 0.000 1.049 256 V CA 2.124 64.443 62.300 0.031 0.000 1.024 256 V CB -1.063 30.783 31.823 0.038 0.000 0.648 256 V HN 0.903 nan 8.190 nan 0.000 0.447 257 E N -0.200 120.037 120.200 0.063 0.000 2.118 257 E HA -0.257 4.082 4.350 -0.019 0.000 0.195 257 E C 2.209 178.860 176.600 0.086 0.000 0.992 257 E CA 1.331 57.776 56.400 0.076 0.000 0.804 257 E CB -0.338 29.397 29.700 0.059 0.000 0.741 257 E HN 0.621 nan 8.360 nan 0.000 0.458 258 Q N -0.089 119.767 119.800 0.094 0.000 2.045 258 Q HA -0.177 4.152 4.340 -0.019 0.000 0.206 258 Q C 2.179 178.316 176.000 0.229 0.000 0.991 258 Q CA 1.847 57.750 55.803 0.167 0.000 0.851 258 Q CB -0.079 28.791 28.738 0.219 0.000 0.911 258 Q HN 0.181 nan 8.270 nan 0.000 0.418 259 V N 1.442 121.422 119.914 0.110 0.000 2.261 259 V HA -0.297 3.811 4.120 -0.019 0.000 0.246 259 V C 1.830 177.962 176.094 0.064 0.000 1.047 259 V CA 1.937 64.276 62.300 0.064 0.000 1.015 259 V CB -0.729 31.069 31.823 -0.042 0.000 0.642 259 V HN 0.412 nan 8.190 nan 0.000 0.446 260 N N -0.057 118.714 118.700 0.118 0.000 2.069 260 N HA -0.190 4.539 4.740 -0.019 0.000 0.191 260 N C 1.919 177.445 175.510 0.028 0.000 1.031 260 N CA 1.461 54.617 53.050 0.176 0.000 0.852 260 N CB -0.375 38.295 38.487 0.305 0.000 1.018 260 N HN 0.524 nan 8.380 nan 0.000 0.423 261 E N 0.615 120.823 120.200 0.013 0.000 2.072 261 E HA -0.057 4.281 4.350 -0.019 0.000 0.191 261 E C 1.756 178.297 176.600 -0.097 0.000 0.985 261 E CA 0.814 57.175 56.400 -0.065 0.000 0.801 261 E CB -0.011 29.683 29.700 -0.010 0.000 0.750 261 E HN 0.308 nan 8.360 nan 0.000 0.452 262 A N 1.002 123.810 122.820 -0.019 0.000 1.933 262 A HA -0.188 4.120 4.320 -0.019 0.000 0.218 262 A C 2.154 179.691 177.584 -0.078 0.000 1.175 262 A CA 1.477 53.502 52.037 -0.021 0.000 0.628 262 A CB -0.325 18.741 19.000 0.110 0.000 0.814 262 A HN 0.181 nan 8.150 nan 0.000 0.444 263 M N -0.580 118.913 119.600 -0.178 0.000 2.098 263 M HA -0.080 4.389 4.480 -0.019 0.000 0.262 263 M C 2.153 178.265 176.300 -0.314 0.000 1.072 263 M CA 1.845 56.982 55.300 -0.271 0.000 1.133 263 M CB -1.222 30.858 32.600 -0.867 0.000 1.344 263 M HN 0.528 nan 8.290 nan 0.000 0.414 264 K N 0.883 120.971 120.400 -0.520 0.000 2.059 264 K HA -0.211 4.097 4.320 -0.019 0.000 0.212 264 K C 1.552 177.913 176.600 -0.398 0.000 1.050 264 K CA 2.038 57.823 56.287 -0.837 0.000 0.927 264 K CB -0.203 31.614 32.500 -1.138 0.000 0.714 264 K HN 0.438 nan 8.250 nan 0.000 0.447 265 N N -0.652 117.897 118.700 -0.251 0.000 2.381 265 N HA -0.094 4.634 4.740 -0.019 0.000 0.182 265 N C 1.033 176.500 175.510 -0.073 0.000 1.025 265 N CA 0.567 53.532 53.050 -0.141 0.000 0.888 265 N CB 0.054 38.478 38.487 -0.105 0.000 0.965 265 N HN 0.233 nan 8.380 nan 0.000 0.438 266 A N 0.718 123.517 122.820 -0.034 0.000 2.345 266 A HA 0.118 4.426 4.320 -0.019 0.000 0.225 266 A C 0.717 178.397 177.584 0.159 0.000 1.243 266 A CA -0.388 51.701 52.037 0.087 0.000 0.875 266 A CB -0.063 19.044 19.000 0.178 0.000 0.929 266 A HN 0.240 nan 8.150 nan 0.000 0.502 267 S N 1.149 116.846 115.700 -0.005 0.000 2.580 267 S HA 0.516 4.974 4.470 -0.019 0.000 0.274 267 S C -0.087 174.565 174.600 0.086 0.000 1.329 267 S CA 0.021 58.202 58.200 -0.032 0.000 1.036 267 S CB 0.758 63.847 63.200 -0.186 0.000 0.919 267 S HN 0.698 nan 8.310 nan 0.000 0.515 268 N N 0.381 119.186 118.700 0.175 0.000 3.526 268 N HA 0.204 4.933 4.740 -0.019 0.000 0.328 268 N C 0.295 175.993 175.510 0.313 0.000 1.601 268 N CA -0.462 52.712 53.050 0.207 0.000 0.834 268 N CB -0.219 38.387 38.487 0.199 0.000 1.983 268 N HN 0.558 nan 8.380 nan 0.000 0.579 269 E N -0.325 120.038 120.200 0.272 0.000 2.130 269 E HA -0.141 4.198 4.350 -0.019 0.000 0.196 269 E C 0.887 177.693 176.600 0.343 0.000 0.998 269 E CA 1.974 58.525 56.400 0.252 0.000 0.806 269 E CB -0.305 29.488 29.700 0.153 0.000 0.738 269 E HN 0.424 nan 8.360 nan 0.000 0.459 270 S N -0.513 115.415 115.700 0.380 0.000 2.439 270 S HA 0.091 4.550 4.470 -0.019 0.000 0.224 270 S C -0.130 174.785 174.600 0.525 0.000 1.029 270 S CA 0.019 58.459 58.200 0.401 0.000 0.946 270 S CB 0.106 63.518 63.200 0.353 0.000 0.797 270 S HN 0.246 nan 8.310 nan 0.000 0.504 271 F N 2.308 122.417 119.950 0.265 0.000 2.513 271 F HA 0.667 5.183 4.527 -0.020 0.000 0.358 271 F C 0.263 176.052 175.800 -0.018 0.000 1.118 271 F CA -1.694 56.386 58.000 0.133 0.000 1.037 271 F CB 0.304 39.368 39.000 0.108 0.000 1.276 271 F HN 0.007 nan 8.300 nan 0.000 0.446 272 G N 3.693 112.205 108.800 -0.479 0.000 2.522 272 G HA2 0.382 4.330 3.960 -0.019 0.000 0.304 272 G HA3 0.382 4.330 3.960 -0.019 0.000 0.304 272 G C -2.283 172.291 174.900 -0.543 0.000 1.210 272 G CA -0.429 44.103 45.100 -0.946 0.000 0.960 272 G HN 0.614 nan 8.290 nan 0.000 0.497 273 Y N -0.765 119.261 120.300 -0.456 0.000 2.470 273 Y HA 0.591 5.129 4.550 -0.019 0.000 0.341 273 Y C -0.435 175.405 175.900 -0.100 0.000 1.021 273 Y CA -0.679 57.286 58.100 -0.225 0.000 1.025 273 Y CB 2.473 40.803 38.460 -0.216 0.000 1.266 273 Y HN 0.788 nan 8.280 nan 0.000 0.448 274 T N 3.999 118.183 114.554 -0.617 0.000 2.923 274 T HA 0.381 4.719 4.350 -0.019 0.000 0.311 274 T C -0.683 173.750 174.700 -0.446 0.000 1.183 274 T CA -0.458 61.420 62.100 -0.370 0.000 1.020 274 T CB 1.616 70.388 68.868 -0.160 0.000 1.165 274 T HN 0.848 nan 8.240 nan 0.000 0.482 275 E N 1.427 121.501 120.200 -0.211 0.000 2.660 275 E HA 0.171 4.509 4.350 -0.019 0.000 0.216 275 E C -0.906 175.662 176.600 -0.053 0.000 0.986 275 E CA -0.357 55.974 56.400 -0.115 0.000 1.037 275 E CB 0.610 30.300 29.700 -0.016 0.000 1.041 275 E HN 0.516 nan 8.360 nan 0.000 0.480 276 D N 1.993 122.359 120.400 -0.057 0.000 2.264 276 D HA 0.054 4.682 4.640 -0.019 0.000 0.250 276 D C -0.071 176.209 176.300 -0.034 0.000 1.113 276 D CA 0.021 53.997 54.000 -0.040 0.000 0.871 276 D CB 0.887 41.658 40.800 -0.048 0.000 1.167 276 D HN -0.025 nan 8.370 nan 0.000 0.447 277 E N 2.177 122.365 120.200 -0.020 0.000 2.323 277 E HA 0.071 4.410 4.350 -0.019 0.000 0.313 277 E C 0.519 177.102 176.600 -0.028 0.000 1.236 277 E CA -0.114 56.285 56.400 -0.002 0.000 1.333 277 E CB -0.453 29.249 29.700 0.003 0.000 1.138 277 E HN 0.475 nan 8.360 nan 0.000 0.492 278 I N -1.537 118.991 120.570 -0.071 0.000 3.211 278 I HA 0.354 4.512 4.170 -0.019 0.000 0.297 278 I C 0.382 176.345 176.117 -0.256 0.000 1.095 278 I CA -0.952 60.219 61.300 -0.215 0.000 1.239 278 I CB 0.656 38.428 38.000 -0.380 0.000 1.455 278 I HN -0.063 nan 8.210 nan 0.000 0.630 279 V N -0.589 119.059 119.914 -0.442 0.000 3.160 279 V HA 0.424 4.532 4.120 -0.019 0.000 0.310 279 V C 1.072 176.716 176.094 -0.749 0.000 1.181 279 V CA -0.040 61.991 62.300 -0.448 0.000 1.047 279 V CB 0.952 32.691 31.823 -0.140 0.000 1.068 279 V HN 1.049 nan 8.190 nan 0.000 0.441 280 S N 1.174 116.566 115.700 -0.512 0.000 2.381 280 S HA -0.265 4.193 4.470 -0.019 0.000 0.230 280 S C 1.922 176.353 174.600 -0.281 0.000 1.052 280 S CA 2.449 60.448 58.200 -0.335 0.000 1.068 280 S CB -1.309 61.905 63.200 0.025 0.000 0.918 280 S HN 2.031 nan 8.310 nan 0.000 0.448 281 S N 1.878 117.457 115.700 -0.202 0.000 2.447 281 S HA -0.099 4.360 4.470 -0.019 0.000 0.233 281 S C 1.263 175.759 174.600 -0.173 0.000 1.006 281 S CA 1.014 59.124 58.200 -0.150 0.000 0.957 281 S CB -0.673 62.466 63.200 -0.103 0.000 0.773 281 S HN 0.532 nan 8.310 nan 0.000 0.507 282 D N 1.702 121.952 120.400 -0.251 0.000 2.351 282 D HA -0.030 4.598 4.640 -0.019 0.000 0.216 282 D C 1.749 177.917 176.300 -0.221 0.000 0.968 282 D CA 1.225 55.080 54.000 -0.242 0.000 0.899 282 D CB 0.049 40.670 40.800 -0.299 0.000 0.907 282 D HN 0.645 nan 8.370 nan 0.000 0.514 283 V N -2.716 117.059 119.914 -0.232 0.000 3.528 283 V HA 0.173 4.282 4.120 -0.019 0.000 0.294 283 V C 0.734 176.790 176.094 -0.064 0.000 1.404 283 V CA -0.421 61.803 62.300 -0.127 0.000 1.065 283 V CB 0.038 31.799 31.823 -0.104 0.000 0.904 283 V HN -0.241 nan 8.190 nan 0.000 0.435 284 V N 3.250 123.113 119.914 -0.085 0.000 2.509 284 V HA 0.454 4.562 4.120 -0.019 0.000 0.297 284 V C 1.759 177.829 176.094 -0.039 0.000 1.014 284 V CA 1.621 63.885 62.300 -0.061 0.000 1.127 284 V CB -0.399 31.383 31.823 -0.068 0.000 0.925 284 V HN 0.998 nan 8.190 nan 0.000 0.480 285 G N 3.973 112.760 108.800 -0.021 0.000 2.176 285 G HA2 -0.284 3.664 3.960 -0.019 0.000 0.253 285 G HA3 -0.284 3.664 3.960 -0.019 0.000 0.253 285 G C 0.224 175.118 174.900 -0.011 0.000 0.979 285 G CA 0.260 45.350 45.100 -0.016 0.000 0.641 285 G HN 0.985 nan 8.290 nan 0.000 0.530 286 M N 0.912 120.517 119.600 0.008 0.000 2.248 286 M HA 0.574 5.042 4.480 -0.019 0.000 0.337 286 M C 1.425 177.737 176.300 0.021 0.000 1.121 286 M CA 1.108 56.421 55.300 0.021 0.000 1.155 286 M CB 0.904 33.563 32.600 0.098 0.000 1.514 286 M HN 0.440 nan 8.290 nan 0.000 0.452 287 T N -0.793 113.718 114.554 -0.071 0.000 3.069 287 T HA 0.233 4.571 4.350 -0.019 0.000 0.252 287 T C 0.090 174.763 174.700 -0.045 0.000 1.053 287 T CA -0.252 61.799 62.100 -0.081 0.000 0.964 287 T CB -0.539 68.245 68.868 -0.140 0.000 1.005 287 T HN 0.680 nan 8.240 nan 0.000 0.532 288 Y N 1.358 121.716 120.300 0.096 0.000 2.497 288 Y HA 0.415 4.953 4.550 -0.019 0.000 0.334 288 Y C 1.973 177.980 175.900 0.178 0.000 1.199 288 Y CA -0.196 57.992 58.100 0.146 0.000 1.425 288 Y CB 0.616 39.178 38.460 0.170 0.000 1.291 288 Y HN 0.169 nan 8.280 nan 0.000 0.562 289 G N 0.837 109.857 108.800 0.367 0.000 2.484 289 G HA2 -0.039 3.910 3.960 -0.019 0.000 0.218 289 G HA3 -0.039 3.910 3.960 -0.019 0.000 0.218 289 G C 0.140 175.226 174.900 0.311 0.000 1.130 289 G CA 0.748 46.026 45.100 0.297 0.000 0.784 289 G HN 0.462 nan 8.290 nan 0.000 0.543 290 S N -1.140 114.791 115.700 0.386 0.000 2.562 290 S HA 0.499 4.957 4.470 -0.019 0.000 0.274 290 S C -1.980 172.879 174.600 0.431 0.000 1.160 290 S CA -0.703 57.731 58.200 0.389 0.000 0.933 290 S CB 1.467 64.863 63.200 0.327 0.000 1.100 290 S HN 0.261 nan 8.310 nan 0.000 0.468 291 L N 5.710 127.137 121.223 0.341 0.000 2.318 291 L HA 0.641 4.969 4.340 -0.019 0.000 0.277 291 L C -0.860 176.132 176.870 0.204 0.000 1.008 291 L CA -0.499 54.436 54.840 0.159 0.000 0.846 291 L CB 0.643 42.783 42.059 0.136 0.000 1.220 291 L HN 0.732 nan 8.230 nan 0.000 0.423 292 F N 4.200 124.142 119.950 -0.014 0.000 2.578 292 F HA 0.200 4.715 4.527 -0.019 0.000 0.376 292 F C 0.479 176.215 175.800 -0.106 0.000 1.085 292 F CA 0.354 58.357 58.000 0.005 0.000 1.260 292 F CB 0.481 39.460 39.000 -0.034 0.000 1.095 292 F HN 0.578 nan 8.300 nan 0.000 0.573 293 D N 5.475 125.413 120.400 -0.771 0.000 2.479 293 D HA 0.293 4.921 4.640 -0.019 0.000 0.247 293 D C 0.644 176.609 176.300 -0.558 0.000 1.119 293 D CA -0.059 53.665 54.000 -0.460 0.000 0.922 293 D CB 1.118 41.819 40.800 -0.166 0.000 1.014 293 D HN 0.668 nan 8.370 nan 0.000 0.510 294 A N 2.456 125.070 122.820 -0.343 0.000 2.125 294 A HA -0.136 4.172 4.320 -0.019 0.000 0.219 294 A C 1.979 179.536 177.584 -0.044 0.000 1.156 294 A CA 1.824 53.845 52.037 -0.027 0.000 0.671 294 A CB -0.587 18.458 19.000 0.074 0.000 0.794 294 A HN 0.584 nan 8.150 nan 0.000 0.459 295 T N -3.070 111.428 114.554 -0.093 0.000 3.055 295 T HA -0.065 4.274 4.350 -0.019 0.000 0.265 295 T C 1.472 176.138 174.700 -0.057 0.000 1.111 295 T CA 1.290 63.364 62.100 -0.043 0.000 1.118 295 T CB -0.219 68.637 68.868 -0.019 0.000 0.909 295 T HN 0.600 nan 8.240 nan 0.000 0.501 296 Q N 0.918 120.644 119.800 -0.123 0.000 2.319 296 Q HA 0.168 4.496 4.340 -0.019 0.000 0.202 296 Q C -0.098 175.834 176.000 -0.113 0.000 0.896 296 Q CA -0.084 55.639 55.803 -0.134 0.000 0.942 296 Q CB 0.409 29.020 28.738 -0.210 0.000 1.083 296 Q HN 0.398 nan 8.270 nan 0.000 0.510 297 T N 1.902 116.416 114.554 -0.066 0.000 2.888 297 T HA 0.216 4.554 4.350 -0.019 0.000 0.301 297 T C -0.032 174.668 174.700 -0.000 0.000 1.001 297 T CA 0.371 62.475 62.100 0.007 0.000 1.147 297 T CB 0.502 69.443 68.868 0.122 0.000 0.931 297 T HN 0.102 nan 8.240 nan 0.000 0.541 298 R N 1.927 122.421 120.500 -0.009 0.000 2.621 298 R HA 0.616 4.944 4.340 -0.019 0.000 0.284 298 R C -1.614 174.674 176.300 -0.020 0.000 0.998 298 R CA -0.755 55.336 56.100 -0.015 0.000 0.895 298 R CB 2.287 32.572 30.300 -0.024 0.000 1.195 298 R HN 0.363 nan 8.270 nan 0.000 0.450 299 V N 3.878 123.781 119.914 -0.020 0.000 2.483 299 V HA 0.372 4.480 4.120 -0.019 0.000 0.297 299 V C -0.594 175.487 176.094 -0.022 0.000 1.027 299 V CA -0.759 61.523 62.300 -0.029 0.000 0.855 299 V CB 1.729 33.530 31.823 -0.036 0.000 0.995 299 V HN 0.681 nan 8.190 nan 0.000 0.424 300 M N 4.937 124.523 119.600 -0.023 0.000 2.101 300 M HA 0.590 5.058 4.480 -0.019 0.000 0.340 300 M C -0.462 175.829 176.300 -0.016 0.000 1.057 300 M CA 0.520 55.809 55.300 -0.017 0.000 0.984 300 M CB 1.414 34.004 32.600 -0.017 0.000 1.560 300 M HN 0.500 nan 8.290 nan 0.000 0.435 301 S N 4.032 119.725 115.700 -0.012 0.000 2.596 301 S HA 0.743 5.202 4.470 -0.019 0.000 0.318 301 S C -1.230 173.366 174.600 -0.006 0.000 1.097 301 S CA -0.721 57.474 58.200 -0.009 0.000 1.080 301 S CB 1.298 64.493 63.200 -0.007 0.000 0.991 301 S HN 0.568 nan 8.310 nan 0.000 0.471 302 V N 3.591 123.502 119.914 -0.005 0.000 2.357 302 V HA 0.685 4.793 4.120 -0.019 0.000 0.281 302 V C 0.915 177.008 176.094 -0.002 0.000 1.015 302 V CA 0.148 62.446 62.300 -0.003 0.000 0.827 302 V CB 0.329 32.149 31.823 -0.004 0.000 1.018 302 V HN 1.174 nan 8.190 nan 0.000 0.432 303 G N 5.063 113.862 108.800 -0.001 0.000 2.596 303 G HA2 -0.283 3.665 3.960 -0.019 0.000 0.295 303 G HA3 -0.283 3.665 3.960 -0.019 0.000 0.295 303 G C 0.349 175.249 174.900 0.001 0.000 1.240 303 G CA 0.600 45.701 45.100 0.001 0.000 0.985 303 G HN 0.626 nan 8.290 nan 0.000 0.555 304 D N 2.034 122.436 120.400 0.002 0.000 2.352 304 D HA 0.113 4.741 4.640 -0.019 0.000 0.232 304 D C 1.238 177.539 176.300 0.002 0.000 1.055 304 D CA 0.647 54.649 54.000 0.004 0.000 0.891 304 D CB -0.020 40.783 40.800 0.005 0.000 0.897 304 D HN 0.428 nan 8.370 nan 0.000 0.529 305 R N 0.874 121.374 120.500 -0.000 0.000 2.393 305 R HA 0.439 4.767 4.340 -0.019 0.000 0.315 305 R C -0.135 176.161 176.300 -0.007 0.000 0.952 305 R CA -0.473 55.625 56.100 -0.003 0.000 0.842 305 R CB 1.689 31.987 30.300 -0.002 0.000 1.163 305 R HN 0.022 nan 8.270 nan 0.000 0.450 306 Q N 2.514 122.308 119.800 -0.010 0.000 2.345 306 Q HA 0.505 4.833 4.340 -0.019 0.000 0.268 306 Q C -0.809 175.178 176.000 -0.023 0.000 1.054 306 Q CA -0.828 54.964 55.803 -0.019 0.000 0.835 306 Q CB 2.863 31.585 28.738 -0.027 0.000 1.339 306 Q HN 0.350 nan 8.270 nan 0.000 0.447 307 L N 2.217 123.425 121.223 -0.026 0.000 2.305 307 L HA 0.531 4.860 4.340 -0.019 0.000 0.284 307 L C -1.021 175.826 176.870 -0.038 0.000 1.013 307 L CA -0.980 53.843 54.840 -0.028 0.000 0.819 307 L CB 1.784 43.830 42.059 -0.022 0.000 1.227 307 L HN 0.374 nan 8.230 nan 0.000 0.417 308 V N 4.259 124.144 119.914 -0.048 0.000 2.370 308 V HA 0.339 4.447 4.120 -0.019 0.000 0.283 308 V C -0.004 176.068 176.094 -0.038 0.000 1.023 308 V CA -0.684 61.580 62.300 -0.059 0.000 0.857 308 V CB 1.702 33.460 31.823 -0.108 0.000 0.985 308 V HN 0.600 nan 8.190 nan 0.000 0.443 309 K N 4.577 124.959 120.400 -0.030 0.000 2.274 309 K HA 0.761 5.069 4.320 -0.019 0.000 0.262 309 K C -0.888 175.702 176.600 -0.017 0.000 0.961 309 K CA -0.469 55.802 56.287 -0.027 0.000 0.833 309 K CB 1.858 34.335 32.500 -0.038 0.000 1.102 309 K HN 0.628 nan 8.250 nan 0.000 0.436 310 V N -0.228 119.682 119.914 -0.008 0.000 3.074 310 V HA 0.984 5.092 4.120 -0.019 0.000 0.314 310 V C -1.093 174.924 176.094 -0.128 0.000 1.117 310 V CA -0.974 61.318 62.300 -0.014 0.000 1.014 310 V CB 1.583 33.537 31.823 0.219 0.000 1.057 310 V HN 0.854 nan 8.190 nan 0.000 0.438 311 A N 1.056 123.687 122.820 -0.314 0.000 2.520 311 A HA 1.031 5.339 4.320 -0.019 0.000 0.298 311 A C -0.457 176.848 177.584 -0.465 0.000 1.051 311 A CA -0.209 51.612 52.037 -0.360 0.000 0.690 311 A CB 1.663 20.418 19.000 -0.410 0.000 1.281 311 A HN 2.488 nan 8.150 nan 0.000 0.402 312 A N 0.953 123.598 122.820 -0.292 0.000 2.398 312 A HA 0.708 5.016 4.320 -0.019 0.000 0.301 312 A C -1.259 176.301 177.584 -0.039 0.000 1.041 312 A CA -0.438 51.530 52.037 -0.115 0.000 0.711 312 A CB 0.576 19.656 19.000 0.133 0.000 1.240 312 A HN 0.852 nan 8.150 nan 0.000 0.420 313 W N 0.971 122.338 121.300 0.111 0.000 2.283 313 W HA 0.602 5.250 4.660 -0.020 0.000 0.341 313 W C -0.265 176.459 176.519 0.342 0.000 1.206 313 W CA 0.506 57.952 57.345 0.169 0.000 1.294 313 W CB 0.977 30.466 29.460 0.049 0.000 1.154 313 W HN 0.704 nan 8.180 nan 0.000 0.613 314 Y N -0.738 119.743 120.300 0.300 0.000 2.521 314 Y HA 0.245 4.784 4.550 -0.019 0.000 0.328 314 Y C -1.176 174.800 175.900 0.127 0.000 1.151 314 Y CA -2.453 55.765 58.100 0.195 0.000 1.054 314 Y CB 0.384 38.931 38.460 0.146 0.000 1.338 314 Y HN 0.323 nan 8.280 nan 0.000 0.453 315 D N 2.875 123.345 120.400 0.118 0.000 2.402 315 D HA 0.067 4.696 4.640 -0.019 0.000 0.235 315 D C 0.648 176.961 176.300 0.021 0.000 1.226 315 D CA 0.200 54.193 54.000 -0.013 0.000 0.918 315 D CB 0.083 40.899 40.800 0.027 0.000 1.043 315 D HN 0.823 nan 8.370 nan 0.000 0.506 316 N N 2.669 121.265 118.700 -0.173 0.000 2.417 316 N HA -0.226 4.502 4.740 -0.019 0.000 0.187 316 N C 0.915 176.488 175.510 0.105 0.000 1.027 316 N CA 1.161 54.194 53.050 -0.027 0.000 0.891 316 N CB 0.110 38.417 38.487 -0.301 0.000 0.956 316 N HN 0.498 nan 8.380 nan 0.000 0.442 317 E N -0.131 120.104 120.200 0.058 0.000 2.023 317 E HA -0.040 4.299 4.350 -0.019 0.000 0.195 317 E C 1.663 178.341 176.600 0.130 0.000 0.964 317 E CA 0.807 57.268 56.400 0.101 0.000 0.845 317 E CB -0.204 29.517 29.700 0.036 0.000 0.813 317 E HN 0.200 nan 8.360 nan 0.000 0.476 318 M N 1.215 120.862 119.600 0.078 0.000 2.213 318 M HA -0.091 4.378 4.480 -0.019 0.000 0.263 318 M C 2.126 178.483 176.300 0.095 0.000 1.062 318 M CA 1.435 56.774 55.300 0.065 0.000 1.105 318 M CB -0.155 32.464 32.600 0.031 0.000 1.385 318 M HN -0.064 nan 8.290 nan 0.000 0.417 319 S N -0.839 114.954 115.700 0.155 0.000 2.356 319 S HA -0.174 4.284 4.470 -0.019 0.000 0.223 319 S C 1.767 176.504 174.600 0.229 0.000 1.032 319 S CA 1.429 59.754 58.200 0.209 0.000 1.005 319 S CB -0.697 62.685 63.200 0.303 0.000 0.867 319 S HN 0.654 nan 8.310 nan 0.000 0.449 320 Y N 2.675 123.057 120.300 0.136 0.000 2.181 320 Y HA -0.151 4.387 4.550 -0.020 0.000 0.288 320 Y C 2.514 178.460 175.900 0.077 0.000 1.146 320 Y CA 1.606 59.778 58.100 0.119 0.000 1.164 320 Y CB -1.065 37.477 38.460 0.136 0.000 0.982 320 Y HN 0.187 nan 8.280 nan 0.000 0.515 321 T N 0.621 115.154 114.554 -0.035 0.000 2.708 321 T HA -0.164 4.174 4.350 -0.019 0.000 0.266 321 T C 2.180 176.801 174.700 -0.130 0.000 1.037 321 T CA 1.586 63.612 62.100 -0.123 0.000 1.146 321 T CB -0.844 68.013 68.868 -0.017 0.000 0.865 321 T HN 0.444 nan 8.240 nan 0.000 0.435 322 A N 1.476 124.255 122.820 -0.069 0.000 1.908 322 A HA -0.166 4.143 4.320 -0.019 0.000 0.218 322 A C 2.402 179.905 177.584 -0.136 0.000 1.181 322 A CA 1.258 53.241 52.037 -0.090 0.000 0.627 322 A CB -0.548 18.422 19.000 -0.051 0.000 0.818 322 A HN 0.332 nan 8.150 nan 0.000 0.445 323 Q N -0.941 118.804 119.800 -0.092 0.000 2.050 323 Q HA -0.149 4.179 4.340 -0.019 0.000 0.202 323 Q C 2.156 178.055 176.000 -0.168 0.000 0.980 323 Q CA 1.402 57.156 55.803 -0.082 0.000 0.840 323 Q CB -0.601 28.164 28.738 0.046 0.000 0.898 323 Q HN 0.582 nan 8.270 nan 0.000 0.424 324 L N 0.101 121.169 121.223 -0.258 0.000 2.042 324 L HA -0.165 4.163 4.340 -0.019 0.000 0.210 324 L C 2.310 179.070 176.870 -0.183 0.000 1.076 324 L CA 1.150 55.837 54.840 -0.255 0.000 0.749 324 L CB -0.388 41.433 42.059 -0.396 0.000 0.893 324 L HN -0.020 nan 8.230 nan 0.000 0.432 325 V N -0.807 118.992 119.914 -0.193 0.000 2.453 325 V HA -0.235 3.873 4.120 -0.019 0.000 0.247 325 V C 2.582 178.534 176.094 -0.237 0.000 1.048 325 V CA 1.572 63.767 62.300 -0.174 0.000 1.049 325 V CB -0.605 31.127 31.823 -0.152 0.000 0.672 325 V HN 0.418 nan 8.190 nan 0.000 0.457 326 R N -0.080 120.191 120.500 -0.382 0.000 2.083 326 R HA -0.165 4.163 4.340 -0.019 0.000 0.237 326 R C 2.428 178.383 176.300 -0.575 0.000 1.137 326 R CA 2.069 57.728 56.100 -0.735 0.000 0.951 326 R CB -0.877 28.598 30.300 -1.375 0.000 0.851 326 R HN 0.468 nan 8.270 nan 0.000 0.434 327 T N 1.874 116.271 114.554 -0.260 0.000 2.746 327 T HA -0.135 4.203 4.350 -0.019 0.000 0.267 327 T C 1.701 176.456 174.700 0.092 0.000 1.039 327 T CA 1.117 63.284 62.100 0.111 0.000 1.142 327 T CB -0.268 68.688 68.868 0.146 0.000 0.866 327 T HN 0.057 nan 8.240 nan 0.000 0.444 328 L N 1.859 123.073 121.223 -0.015 0.000 1.971 328 L HA -0.042 4.286 4.340 -0.019 0.000 0.215 328 L C 2.663 179.529 176.870 -0.006 0.000 1.072 328 L CA 2.205 57.034 54.840 -0.018 0.000 0.758 328 L CB -1.476 40.544 42.059 -0.064 0.000 0.889 328 L HN 0.246 nan 8.230 nan 0.000 0.433 329 A N -1.388 121.407 122.820 -0.040 0.000 1.884 329 A HA -0.353 3.956 4.320 -0.019 0.000 0.219 329 A C 2.366 179.984 177.584 0.057 0.000 1.197 329 A CA 2.285 54.309 52.037 -0.022 0.000 0.637 329 A CB -1.452 17.509 19.000 -0.065 0.000 0.827 329 A HN 0.663 nan 8.150 nan 0.000 0.450 330 Y N -0.495 119.806 120.300 0.002 0.000 2.145 330 Y HA -0.145 4.393 4.550 -0.020 0.000 0.286 330 Y C 2.096 178.036 175.900 0.067 0.000 1.145 330 Y CA 1.837 59.988 58.100 0.085 0.000 1.148 330 Y CB -0.313 38.282 38.460 0.226 0.000 0.981 330 Y HN 0.246 nan 8.280 nan 0.000 0.507 331 L N 0.411 121.731 121.223 0.161 0.000 2.083 331 L HA -0.127 4.201 4.340 -0.019 0.000 0.209 331 L C 2.434 179.289 176.870 -0.025 0.000 1.083 331 L CA 2.076 56.956 54.840 0.066 0.000 0.752 331 L CB -1.242 40.876 42.059 0.097 0.000 0.899 331 L HN 0.280 nan 8.230 nan 0.000 0.433 332 A N -1.352 121.452 122.820 -0.027 0.000 2.067 332 A HA -0.136 4.172 4.320 -0.019 0.000 0.219 332 A C 1.632 179.174 177.584 -0.069 0.000 1.158 332 A CA 1.243 53.251 52.037 -0.047 0.000 0.661 332 A CB -0.481 18.492 19.000 -0.046 0.000 0.801 332 A HN 0.595 nan 8.150 nan 0.000 0.452 333 E N -0.348 119.788 120.200 -0.106 0.000 2.411 333 E HA 0.460 4.798 4.350 -0.019 0.000 0.228 333 E C -0.788 175.709 176.600 -0.172 0.000 1.169 333 E CA -0.190 56.135 56.400 -0.126 0.000 1.421 333 E CB 0.118 29.743 29.700 -0.124 0.000 1.333 333 E HN 0.504 nan 8.360 nan 0.000 0.434 334 L N 0.000 121.139 121.223 -0.139 0.000 2.949 334 L HA 0.000 4.328 4.340 -0.019 0.000 0.249 334 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 334 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502