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 3ksd_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 STTNSLAPVA KVLNDDFGLV EGLMTTINAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAE 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 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 A N 3.536 126.332 122.820 -0.039 0.000 2.517 2 A HA 0.330 4.649 4.320 -0.002 0.000 0.284 2 A C 0.265 177.817 177.584 -0.053 0.000 1.195 2 A CA 0.208 52.216 52.037 -0.048 0.000 0.873 2 A CB -0.548 18.424 19.000 -0.046 0.000 1.055 2 A HN 0.549 nan 8.150 nan 0.000 0.538 3 V N 4.370 124.248 119.914 -0.060 0.000 2.485 3 V HA 0.002 4.121 4.120 -0.002 0.000 0.287 3 V C 0.684 176.729 176.094 -0.081 0.000 1.022 3 V CA 0.555 62.815 62.300 -0.067 0.000 1.067 3 V CB 0.344 32.126 31.823 -0.069 0.000 0.967 3 V HN 0.780 nan 8.190 nan 0.000 0.479 4 K N 4.591 124.940 120.400 -0.086 0.000 2.268 4 K HA 0.499 4.818 4.320 -0.002 0.000 0.276 4 K C -0.723 175.792 176.600 -0.143 0.000 1.080 4 K CA -0.264 55.963 56.287 -0.100 0.000 0.910 4 K CB 1.330 33.780 32.500 -0.082 0.000 1.163 4 K HN 0.489 nan 8.250 nan 0.000 0.465 5 V N 2.133 121.958 119.914 -0.149 0.000 2.532 5 V HA 0.642 4.761 4.120 -0.002 0.000 0.295 5 V C -0.137 175.823 176.094 -0.224 0.000 1.041 5 V CA -0.933 61.259 62.300 -0.181 0.000 0.926 5 V CB 1.577 33.320 31.823 -0.133 0.000 0.992 5 V HN 0.823 nan 8.190 nan 0.000 0.457 6 A N 5.140 127.749 122.820 -0.351 0.000 2.355 6 A HA 0.844 5.163 4.320 -0.002 0.000 0.317 6 A C -0.785 176.656 177.584 -0.239 0.000 1.094 6 A CA -0.575 51.215 52.037 -0.412 0.000 0.764 6 A CB 0.867 19.224 19.000 -1.071 0.000 1.230 6 A HN 0.758 nan 8.150 nan 0.000 0.448 7 I N 2.410 122.971 120.570 -0.014 0.000 2.312 7 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 7 I C -0.266 175.972 176.117 0.201 0.000 1.008 7 I CA -0.525 60.851 61.300 0.126 0.000 1.226 7 I CB 1.403 39.592 38.000 0.314 0.000 1.371 7 I HN 0.640 nan 8.210 nan 0.000 0.468 8 N N 4.917 123.722 118.700 0.175 0.000 2.437 8 N HA 0.513 5.252 4.740 -0.002 0.000 0.259 8 N C -0.147 175.532 175.510 0.281 0.000 0.983 8 N CA 0.236 53.453 53.050 0.278 0.000 0.937 8 N CB 1.207 39.860 38.487 0.276 0.000 1.122 8 N HN 0.822 nan 8.380 nan 0.000 0.499 9 G N 3.064 112.053 108.800 0.316 0.000 2.929 9 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.335 9 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.335 9 G C -0.575 174.533 174.900 0.346 0.000 1.054 9 G CA -0.748 44.537 45.100 0.309 0.000 1.067 9 G HN 0.509 nan 8.290 nan 0.000 0.472 10 F N 3.537 123.573 119.950 0.143 0.000 2.733 10 F HA 0.503 5.029 4.527 -0.001 0.000 0.344 10 F C 1.218 177.063 175.800 0.076 0.000 1.179 10 F CA -0.114 57.949 58.000 0.104 0.000 1.316 10 F CB -0.177 38.872 39.000 0.083 0.000 1.577 10 F HN 0.587 nan 8.300 nan 0.000 0.591 11 G N 1.214 110.048 108.800 0.057 0.000 2.695 11 G HA2 0.164 4.123 3.960 -0.002 0.000 0.213 11 G HA3 0.164 4.123 3.960 -0.002 0.000 0.213 11 G C 1.074 175.929 174.900 -0.074 0.000 1.406 11 G CA -0.424 44.681 45.100 0.009 0.000 1.049 11 G HN 0.129 nan 8.290 nan 0.000 0.573 12 R N -0.693 119.791 120.500 -0.026 0.000 2.094 12 R HA -0.084 4.255 4.340 -0.002 0.000 0.239 12 R C 2.380 178.667 176.300 -0.021 0.000 1.137 12 R CA 1.024 57.102 56.100 -0.035 0.000 0.943 12 R CB -0.940 29.354 30.300 -0.010 0.000 0.850 12 R HN 0.402 nan 8.270 nan 0.000 0.433 13 I N -0.146 120.441 120.570 0.028 0.000 2.286 13 I HA -0.060 4.109 4.170 -0.002 0.000 0.245 13 I C 2.434 178.596 176.117 0.075 0.000 1.104 13 I CA 1.275 62.627 61.300 0.085 0.000 1.397 13 I CB -1.852 36.233 38.000 0.141 0.000 1.072 13 I HN 0.201 nan 8.210 nan 0.000 0.417 14 G N 1.277 110.114 108.800 0.062 0.000 2.459 14 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 14 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 14 G C 1.882 176.761 174.900 -0.035 0.000 1.183 14 G CA 0.419 45.580 45.100 0.101 0.000 0.776 14 G HN 0.303 nan 8.290 nan 0.000 0.552 15 R N -0.185 120.072 120.500 -0.406 0.000 2.081 15 R HA 0.079 4.418 4.340 -0.002 0.000 0.235 15 R C 2.678 178.877 176.300 -0.169 0.000 1.131 15 R CA 0.903 56.605 56.100 -0.662 0.000 0.960 15 R CB -0.555 29.262 30.300 -0.804 0.000 0.856 15 R HN 0.329 nan 8.270 nan 0.000 0.436 16 L N 0.264 121.442 121.223 -0.076 0.000 2.046 16 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 16 L C 2.730 179.647 176.870 0.078 0.000 1.077 16 L CA 1.162 56.016 54.840 0.022 0.000 0.747 16 L CB -0.662 41.414 42.059 0.029 0.000 0.896 16 L HN 0.246 nan 8.230 nan 0.000 0.432 17 A N -0.002 122.872 122.820 0.089 0.000 1.908 17 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 17 A C 2.187 179.848 177.584 0.128 0.000 1.181 17 A CA 1.579 53.672 52.037 0.093 0.000 0.627 17 A CB -0.893 18.166 19.000 0.099 0.000 0.818 17 A HN 0.394 nan 8.150 nan 0.000 0.445 18 F N 0.552 120.541 119.950 0.066 0.000 2.065 18 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 18 F C 2.542 178.392 175.800 0.082 0.000 1.112 18 F CA 2.247 60.315 58.000 0.114 0.000 1.212 18 F CB -0.168 38.980 39.000 0.246 0.000 0.975 18 F HN 0.121 nan 8.300 nan 0.000 0.476 19 R N -0.372 120.356 120.500 0.380 0.000 2.083 19 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 19 R C 2.320 178.731 176.300 0.186 0.000 1.137 19 R CA 1.659 57.977 56.100 0.362 0.000 0.951 19 R CB -0.527 29.954 30.300 0.302 0.000 0.851 19 R HN 0.138 nan 8.270 nan 0.000 0.434 20 R N 1.340 121.898 120.500 0.098 0.000 2.083 20 R HA -0.089 4.250 4.340 -0.002 0.000 0.237 20 R C 1.988 178.273 176.300 -0.024 0.000 1.137 20 R CA 1.551 57.666 56.100 0.025 0.000 0.951 20 R CB -0.683 29.619 30.300 0.002 0.000 0.851 20 R HN 0.228 nan 8.270 nan 0.000 0.434 21 I N 0.756 121.288 120.570 -0.064 0.000 2.454 21 I HA -0.282 3.887 4.170 -0.002 0.000 0.254 21 I C 1.820 177.851 176.117 -0.143 0.000 1.156 21 I CA 0.973 62.195 61.300 -0.129 0.000 1.433 21 I CB -0.230 37.656 38.000 -0.189 0.000 1.082 21 I HN 0.225 nan 8.210 nan 0.000 0.432 22 Q N 0.527 120.256 119.800 -0.118 0.000 2.226 22 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 22 Q C 1.641 177.627 176.000 -0.023 0.000 0.975 22 Q CA 1.326 57.102 55.803 -0.045 0.000 0.866 22 Q CB -0.335 28.481 28.738 0.130 0.000 0.915 22 Q HN 0.599 nan 8.270 nan 0.000 0.440 23 E N -0.075 120.112 120.200 -0.021 0.000 2.489 23 E HA 0.082 4.431 4.350 -0.002 0.000 0.193 23 E C -0.446 176.126 176.600 -0.047 0.000 1.057 23 E CA -0.083 56.299 56.400 -0.030 0.000 0.866 23 E CB 0.808 30.493 29.700 -0.026 0.000 0.916 23 E HN -0.061 nan 8.360 nan 0.000 0.500 24 V N 2.153 122.031 119.914 -0.060 0.000 2.376 24 V HA 0.098 4.218 4.120 -0.002 0.000 0.287 24 V C 0.104 176.158 176.094 -0.066 0.000 1.015 24 V CA -0.748 61.512 62.300 -0.067 0.000 0.834 24 V CB 1.582 33.355 31.823 -0.083 0.000 1.001 24 V HN 0.082 nan 8.190 nan 0.000 0.428 25 E N 2.584 122.752 120.200 -0.054 0.000 2.437 25 E HA 0.191 4.541 4.350 -0.002 0.000 0.263 25 E C 1.392 177.960 176.600 -0.052 0.000 1.030 25 E CA 1.212 57.583 56.400 -0.048 0.000 0.934 25 E CB 0.804 30.482 29.700 -0.038 0.000 0.943 25 E HN 1.074 nan 8.360 nan 0.000 0.444 26 G N 2.454 111.223 108.800 -0.051 0.000 2.189 26 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.267 26 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.267 26 G C -0.036 174.826 174.900 -0.064 0.000 0.975 26 G CA 0.334 45.403 45.100 -0.052 0.000 0.644 26 G HN 0.322 nan 8.290 nan 0.000 0.537 27 L N 1.033 122.211 121.223 -0.076 0.000 2.282 27 L HA 0.684 5.023 4.340 -0.002 0.000 0.288 27 L C -0.132 176.671 176.870 -0.113 0.000 1.033 27 L CA -0.603 54.181 54.840 -0.093 0.000 0.807 27 L CB 1.673 43.672 42.059 -0.099 0.000 1.209 27 L HN 0.113 nan 8.230 nan 0.000 0.423 28 E N 2.851 122.980 120.200 -0.118 0.000 2.275 28 E HA 0.371 4.720 4.350 -0.002 0.000 0.270 28 E C -1.298 175.213 176.600 -0.148 0.000 0.882 28 E CA -0.609 55.708 56.400 -0.138 0.000 0.758 28 E CB 2.710 32.350 29.700 -0.100 0.000 1.195 28 E HN 0.132 nan 8.360 nan 0.000 0.419 29 V N 3.589 123.384 119.914 -0.198 0.000 2.368 29 V HA 0.046 4.165 4.120 -0.002 0.000 0.266 29 V C 1.406 177.460 176.094 -0.068 0.000 1.045 29 V CA -0.185 62.038 62.300 -0.128 0.000 0.899 29 V CB 0.765 32.519 31.823 -0.115 0.000 1.006 29 V HN 0.625 nan 8.190 nan 0.000 0.470 30 V N 2.154 122.030 119.914 -0.063 0.000 3.174 30 V HA 0.645 4.764 4.120 -0.002 0.000 0.254 30 V C 0.742 176.830 176.094 -0.009 0.000 1.120 30 V CA 0.896 63.171 62.300 -0.042 0.000 1.114 30 V CB 0.067 31.870 31.823 -0.034 0.000 0.756 30 V HN 0.823 nan 8.190 nan 0.000 0.467 31 A N -0.799 122.029 122.820 0.014 0.000 2.572 31 A HA 0.834 5.153 4.320 -0.002 0.000 0.295 31 A C -1.292 176.366 177.584 0.123 0.000 1.072 31 A CA -0.441 51.673 52.037 0.129 0.000 0.691 31 A CB 2.349 21.601 19.000 0.419 0.000 1.291 31 A HN 0.398 nan 8.150 nan 0.000 0.404 32 V N 1.437 121.444 119.914 0.156 0.000 2.760 32 V HA 0.604 4.723 4.120 -0.002 0.000 0.309 32 V C -1.018 175.234 176.094 0.263 0.000 1.077 32 V CA -0.598 61.754 62.300 0.086 0.000 0.910 32 V CB 2.292 33.927 31.823 -0.313 0.000 1.008 32 V HN 0.996 nan 8.190 nan 0.000 0.424 33 N N 3.367 122.257 118.700 0.317 0.000 2.249 33 N HA 0.588 5.327 4.740 -0.002 0.000 0.296 33 N C -1.102 174.564 175.510 0.261 0.000 1.051 33 N CA -0.381 52.869 53.050 0.333 0.000 0.815 33 N CB 2.204 40.926 38.487 0.393 0.000 1.487 33 N HN 0.816 nan 8.380 nan 0.000 0.475 34 D N 1.764 122.290 120.400 0.210 0.000 3.455 34 D HA 0.346 4.985 4.640 -0.002 0.000 0.320 34 D C -0.730 175.656 176.300 0.142 0.000 1.401 34 D CA -0.240 53.878 54.000 0.196 0.000 0.982 34 D CB 0.733 41.660 40.800 0.211 0.000 1.397 34 D HN 0.432 nan 8.370 nan 0.000 0.607 35 L N 0.946 122.241 121.223 0.119 0.000 3.218 35 L HA 0.312 4.651 4.340 -0.002 0.000 0.279 35 L C 0.299 177.206 176.870 0.062 0.000 1.287 35 L CA 0.034 54.922 54.840 0.079 0.000 1.024 35 L CB 1.265 43.362 42.059 0.063 0.000 1.409 35 L HN 0.189 nan 8.230 nan 0.000 0.580 36 T N -1.510 113.083 114.554 0.065 0.000 2.762 36 T HA 0.328 4.677 4.350 -0.002 0.000 0.301 36 T C -1.709 173.013 174.700 0.037 0.000 1.299 36 T CA -0.605 61.523 62.100 0.047 0.000 1.005 36 T CB 1.752 70.653 68.868 0.054 0.000 1.377 36 T HN 0.248 nan 8.240 nan 0.000 0.504 37 D N 0.605 121.017 120.400 0.020 0.000 2.411 37 D HA 0.260 4.899 4.640 -0.002 0.000 0.251 37 D C 0.689 176.991 176.300 0.003 0.000 1.201 37 D CA -0.330 53.676 54.000 0.010 0.000 0.996 37 D CB 0.348 41.150 40.800 0.003 0.000 1.101 37 D HN 0.498 nan 8.370 nan 0.000 0.504 38 D N -0.290 120.111 120.400 0.002 0.000 2.144 38 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 38 D C 1.228 177.500 176.300 -0.046 0.000 0.984 38 D CA 1.149 55.154 54.000 0.008 0.000 0.834 38 D CB -0.236 40.595 40.800 0.051 0.000 0.955 38 D HN 0.539 nan 8.370 nan 0.000 0.465 39 D N 0.074 120.461 120.400 -0.022 0.000 2.104 39 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 39 D C 1.963 178.252 176.300 -0.017 0.000 0.994 39 D CA 0.863 54.852 54.000 -0.018 0.000 0.830 39 D CB -0.070 40.725 40.800 -0.009 0.000 0.959 39 D HN 0.020 nan 8.370 nan 0.000 0.452 40 M N -0.356 119.234 119.600 -0.017 0.000 2.123 40 M HA 0.023 4.502 4.480 -0.002 0.000 0.263 40 M C 1.878 178.190 176.300 0.019 0.000 1.069 40 M CA 1.315 56.618 55.300 0.006 0.000 1.133 40 M CB -0.400 32.204 32.600 0.007 0.000 1.356 40 M HN 0.091 nan 8.290 nan 0.000 0.415 41 L N -0.193 121.014 121.223 -0.027 0.000 2.012 41 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 41 L C 2.606 179.302 176.870 -0.290 0.000 1.073 41 L CA 1.319 56.133 54.840 -0.044 0.000 0.748 41 L CB -1.369 40.618 42.059 -0.120 0.000 0.891 41 L HN 0.456 nan 8.230 nan 0.000 0.431 42 A N -0.469 122.026 122.820 -0.542 0.000 1.883 42 A HA -0.322 3.997 4.320 -0.002 0.000 0.217 42 A C 2.108 179.536 177.584 -0.260 0.000 1.186 42 A CA 2.131 53.792 52.037 -0.627 0.000 0.624 42 A CB -0.988 17.753 19.000 -0.432 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 H N -0.185 118.795 119.070 -0.151 0.000 2.319 43 H HA -0.056 4.499 4.556 -0.002 0.000 0.299 43 H C 1.724 177.060 175.328 0.014 0.000 1.092 43 H CA 2.100 58.149 56.048 0.001 0.000 1.302 43 H CB -0.221 29.572 29.762 0.052 0.000 1.373 43 H HN 0.372 nan 8.280 nan 0.000 0.497 44 L N -0.312 120.957 121.223 0.076 0.000 2.275 44 L HA -0.096 4.243 4.340 -0.002 0.000 0.215 44 L C 2.244 179.018 176.870 -0.161 0.000 1.119 44 L CA 0.395 55.233 54.840 -0.004 0.000 0.790 44 L CB -0.215 41.850 42.059 0.009 0.000 0.919 44 L HN 0.328 nan 8.230 nan 0.000 0.443 45 L N 0.157 121.229 121.223 -0.252 0.000 2.044 45 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 45 L C 2.502 179.172 176.870 -0.333 0.000 1.075 45 L CA 1.745 56.358 54.840 -0.379 0.000 0.747 45 L CB -0.425 41.346 42.059 -0.479 0.000 0.903 45 L HN 0.051 nan 8.230 nan 0.000 0.435 46 K N -1.531 118.655 120.400 -0.357 0.000 2.057 46 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 46 K C -0.457 175.793 176.600 -0.583 0.000 1.049 46 K CA 1.156 57.164 56.287 -0.465 0.000 0.931 46 K CB -0.058 32.030 32.500 -0.688 0.000 0.714 46 K HN 0.274 nan 8.250 nan 0.000 0.440 47 Y N 0.214 120.404 120.300 -0.183 0.000 2.341 47 Y HA 0.325 4.874 4.550 -0.002 0.000 0.338 47 Y C -0.859 174.983 175.900 -0.098 0.000 0.965 47 Y CA -1.586 56.420 58.100 -0.155 0.000 1.108 47 Y CB 1.721 40.011 38.460 -0.284 0.000 1.180 47 Y HN -0.065 nan 8.280 nan 0.000 0.458 48 D N 1.633 122.086 120.400 0.088 0.000 2.686 48 D HA 0.178 4.817 4.640 -0.002 0.000 0.249 48 D C 0.347 176.675 176.300 0.046 0.000 1.260 48 D CA -0.175 53.850 54.000 0.041 0.000 0.910 48 D CB 2.144 42.950 40.800 0.010 0.000 1.323 48 D HN 0.595 nan 8.370 nan 0.000 0.561 49 T N 2.938 117.514 114.554 0.038 0.000 2.665 49 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 49 T C 1.776 176.486 174.700 0.016 0.000 1.035 49 T CA 1.268 63.387 62.100 0.031 0.000 1.151 49 T CB 0.102 68.988 68.868 0.031 0.000 0.862 49 T HN 0.457 nan 8.240 nan 0.000 0.438 50 M N 0.207 119.808 119.600 0.001 0.000 2.545 50 M HA 0.201 4.680 4.480 -0.002 0.000 0.264 50 M C 1.912 178.208 176.300 -0.007 0.000 1.155 50 M CA 0.909 56.202 55.300 -0.013 0.000 1.162 50 M CB -0.508 32.070 32.600 -0.036 0.000 1.330 50 M HN 0.138 nan 8.290 nan 0.000 0.479 51 Q N 0.311 120.113 119.800 0.003 0.000 2.384 51 Q HA 0.347 4.686 4.340 -0.002 0.000 0.207 51 Q C 0.816 176.827 176.000 0.019 0.000 0.904 51 Q CA 0.580 56.389 55.803 0.009 0.000 0.933 51 Q CB 0.725 29.471 28.738 0.015 0.000 1.077 51 Q HN 0.564 nan 8.270 nan 0.000 0.522 52 G N 1.718 110.534 108.800 0.026 0.000 2.712 52 G HA2 -0.227 3.733 3.960 -0.002 0.000 0.683 52 G HA3 -0.227 3.733 3.960 -0.002 0.000 0.683 52 G C -0.951 173.977 174.900 0.045 0.000 1.320 52 G CA -0.859 44.261 45.100 0.034 0.000 0.847 52 G HN 0.216 nan 8.290 nan 0.000 0.553 53 R N -0.770 119.755 120.500 0.041 0.000 2.543 53 R HA 0.396 4.735 4.340 -0.002 0.000 0.277 53 R C 0.290 176.606 176.300 0.026 0.000 1.074 53 R CA -0.323 55.786 56.100 0.016 0.000 1.076 53 R CB 0.501 30.808 30.300 0.012 0.000 0.993 53 R HN 0.470 nan 8.270 nan 0.000 0.459 54 F N 2.389 122.257 119.950 -0.137 0.000 2.495 54 F HA -0.027 4.499 4.527 -0.002 0.000 0.365 54 F C 1.543 177.297 175.800 -0.076 0.000 1.090 54 F CA 0.103 58.051 58.000 -0.086 0.000 1.235 54 F CB 0.932 39.876 39.000 -0.093 0.000 1.119 54 F HN 0.660 nan 8.300 nan 0.000 0.562 55 T N 2.118 116.309 114.554 -0.605 0.000 2.904 55 T HA 0.126 4.475 4.350 -0.002 0.000 0.267 55 T C 1.275 175.693 174.700 -0.469 0.000 1.059 55 T CA 0.516 62.351 62.100 -0.442 0.000 1.137 55 T CB -0.955 67.704 68.868 -0.349 0.000 0.879 55 T HN 0.675 nan 8.240 nan 0.000 0.467 56 G N 1.230 109.493 108.800 -0.895 0.000 2.716 56 G HA2 0.367 4.326 3.960 -0.002 0.000 0.251 56 G HA3 0.367 4.326 3.960 -0.002 0.000 0.251 56 G C -0.451 174.485 174.900 0.060 0.000 1.224 56 G CA -0.607 44.313 45.100 -0.301 0.000 0.891 56 G HN 0.276 nan 8.290 nan 0.000 0.561 57 E N -0.620 119.660 120.200 0.133 0.000 2.200 57 E HA 0.356 4.705 4.350 -0.002 0.000 0.283 57 E C -0.429 176.297 176.600 0.209 0.000 1.015 57 E CA -0.292 56.188 56.400 0.134 0.000 0.819 57 E CB 1.731 31.482 29.700 0.084 0.000 1.081 57 E HN 0.091 nan 8.360 nan 0.000 0.397 58 V N 3.545 123.554 119.914 0.159 0.000 2.495 58 V HA 0.337 4.456 4.120 -0.002 0.000 0.298 58 V C -0.002 176.147 176.094 0.093 0.000 1.031 58 V CA -0.702 61.679 62.300 0.135 0.000 0.871 58 V CB 1.544 33.383 31.823 0.027 0.000 0.988 58 V HN 0.629 nan 8.190 nan 0.000 0.432 59 E N 3.502 123.775 120.200 0.122 0.000 2.314 59 E HA 0.706 5.055 4.350 -0.002 0.000 0.272 59 E C -1.649 175.027 176.600 0.126 0.000 0.884 59 E CA -0.951 55.506 56.400 0.095 0.000 0.753 59 E CB 2.355 32.103 29.700 0.080 0.000 1.213 59 E HN 0.256 nan 8.360 nan 0.000 0.432 60 V N 2.839 122.808 119.914 0.092 0.000 2.488 60 V HA 0.236 4.355 4.120 -0.002 0.000 0.277 60 V C 0.634 176.773 176.094 0.075 0.000 1.046 60 V CA -0.249 62.111 62.300 0.100 0.000 0.986 60 V CB 0.669 32.525 31.823 0.055 0.000 0.989 60 V HN 0.648 nan 8.190 nan 0.000 0.475 61 V N 2.175 122.133 119.914 0.073 0.000 3.770 61 V HA 0.659 4.778 4.120 -0.002 0.000 0.288 61 V C 0.410 176.512 176.094 0.015 0.000 1.291 61 V CA -0.362 61.956 62.300 0.030 0.000 0.948 61 V CB 1.381 33.210 31.823 0.010 0.000 1.269 61 V HN 0.598 nan 8.190 nan 0.000 0.469 62 D N 0.172 120.567 120.400 -0.009 0.000 2.463 62 D HA 0.147 4.786 4.640 -0.002 0.000 0.237 62 D C 2.004 178.266 176.300 -0.064 0.000 1.013 62 D CA 1.264 55.249 54.000 -0.025 0.000 0.910 62 D CB -0.560 40.230 40.800 -0.017 0.000 1.080 62 D HN 0.766 nan 8.370 nan 0.000 0.498 63 G N 0.427 109.180 108.800 -0.078 0.000 2.545 63 G HA2 0.009 3.968 3.960 -0.002 0.000 0.222 63 G HA3 0.009 3.968 3.960 -0.002 0.000 0.222 63 G C 1.032 175.803 174.900 -0.215 0.000 1.126 63 G CA 1.788 46.804 45.100 -0.140 0.000 0.754 63 G HN 0.602 nan 8.290 nan 0.000 0.583 64 G N -1.012 107.706 108.800 -0.137 0.000 2.307 64 G HA2 0.428 4.387 3.960 -0.002 0.000 0.077 64 G HA3 0.428 4.387 3.960 -0.002 0.000 0.077 64 G C -0.592 174.362 174.900 0.091 0.000 0.867 64 G CA -0.035 45.013 45.100 -0.088 0.000 1.246 64 G HN 0.853 nan 8.290 nan 0.000 0.489 65 F N -0.304 119.575 119.950 -0.119 0.000 2.650 65 F HA 0.942 5.468 4.527 -0.001 0.000 0.320 65 F C -0.441 175.335 175.800 -0.041 0.000 1.091 65 F CA -1.681 56.271 58.000 -0.079 0.000 0.962 65 F CB 1.297 40.237 39.000 -0.101 0.000 1.363 65 F HN 0.395 nan 8.300 nan 0.000 0.482 66 R N 0.718 121.304 120.500 0.143 0.000 2.514 66 R HA 0.794 5.134 4.340 -0.002 0.000 0.301 66 R C -1.790 174.630 176.300 0.199 0.000 0.962 66 R CA -1.103 55.047 56.100 0.083 0.000 0.882 66 R CB 2.354 32.695 30.300 0.067 0.000 1.143 66 R HN 0.626 nan 8.270 nan 0.000 0.452 67 V N 3.468 123.500 119.914 0.198 0.000 2.409 67 V HA 0.183 4.302 4.120 -0.002 0.000 0.290 67 V C -0.250 175.979 176.094 0.225 0.000 1.017 67 V CA -0.948 61.531 62.300 0.299 0.000 0.841 67 V CB 1.311 33.414 31.823 0.468 0.000 1.003 67 V HN 0.957 nan 8.190 nan 0.000 0.426 68 N N 4.088 122.904 118.700 0.193 0.000 2.705 68 N HA -0.236 4.503 4.740 -0.002 0.000 0.255 68 N C 1.205 176.764 175.510 0.081 0.000 1.008 68 N CA 0.635 53.757 53.050 0.120 0.000 0.742 68 N CB -0.733 37.821 38.487 0.111 0.000 0.906 68 N HN 1.399 nan 8.380 nan 0.000 0.541 69 G N -1.059 107.786 108.800 0.074 0.000 2.220 69 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.269 69 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.269 69 G C 0.063 174.984 174.900 0.034 0.000 0.977 69 G CA 0.672 45.800 45.100 0.046 0.000 0.634 69 G HN 0.371 nan 8.290 nan 0.000 0.539 70 K N 1.383 121.809 120.400 0.043 0.000 2.276 70 K HA 0.288 4.607 4.320 -0.002 0.000 0.285 70 K C 0.304 176.901 176.600 -0.005 0.000 1.062 70 K CA -0.412 55.886 56.287 0.019 0.000 0.918 70 K CB 1.435 33.951 32.500 0.026 0.000 1.055 70 K HN 0.555 nan 8.250 nan 0.000 0.477 71 E N 2.523 122.700 120.200 -0.038 0.000 2.344 71 E HA 0.093 4.442 4.350 -0.002 0.000 0.270 71 E C -0.919 175.583 176.600 -0.163 0.000 1.021 71 E CA -0.332 56.012 56.400 -0.094 0.000 0.887 71 E CB 0.777 30.434 29.700 -0.072 0.000 0.997 71 E HN 0.127 nan 8.360 nan 0.000 0.429 72 V N 6.097 125.807 119.914 -0.339 0.000 2.409 72 V HA 0.218 4.337 4.120 -0.002 0.000 0.291 72 V C -0.059 175.749 176.094 -0.476 0.000 1.020 72 V CA -1.009 61.016 62.300 -0.458 0.000 0.848 72 V CB 1.488 32.803 31.823 -0.848 0.000 0.990 72 V HN 0.586 nan 8.190 nan 0.000 0.430 73 K N 3.103 123.331 120.400 -0.286 0.000 2.326 73 K HA 0.423 4.742 4.320 -0.002 0.000 0.275 73 K C 0.319 176.655 176.600 -0.441 0.000 1.018 73 K CA 0.085 56.167 56.287 -0.343 0.000 0.962 73 K CB 1.426 33.819 32.500 -0.179 0.000 0.953 73 K HN 0.868 nan 8.250 nan 0.000 0.475 74 S N 1.971 117.310 115.700 -0.602 0.000 2.536 74 S HA 0.798 5.267 4.470 -0.002 0.000 0.298 74 S C -0.669 173.508 174.600 -0.705 0.000 1.083 74 S CA -0.796 57.152 58.200 -0.419 0.000 0.995 74 S CB 0.853 63.962 63.200 -0.152 0.000 1.058 74 S HN 0.376 nan 8.310 nan 0.000 0.488 75 F N 0.104 120.077 119.950 0.038 0.000 2.640 75 F HA 0.652 5.178 4.527 -0.002 0.000 0.324 75 F C 0.714 176.529 175.800 0.025 0.000 1.077 75 F CA -0.972 57.040 58.000 0.019 0.000 0.965 75 F CB 2.526 41.522 39.000 -0.006 0.000 1.351 75 F HN 0.577 nan 8.300 nan 0.000 0.487 76 S N 0.669 116.491 115.700 0.204 0.000 2.474 76 S HA 0.194 4.663 4.470 -0.002 0.000 0.224 76 S C -0.867 173.783 174.600 0.083 0.000 1.209 76 S CA -0.270 58.001 58.200 0.119 0.000 1.212 76 S CB -0.211 63.034 63.200 0.075 0.000 1.137 76 S HN 0.334 nan 8.310 nan 0.000 0.446 77 E N 3.075 123.318 120.200 0.071 0.000 2.055 77 E HA 0.277 4.627 4.350 -0.002 0.000 0.274 77 E C -1.849 174.760 176.600 0.016 0.000 0.949 77 E CA -2.449 53.951 56.400 0.001 0.000 0.775 77 E CB 1.473 31.113 29.700 -0.099 0.000 1.097 77 E HN 0.156 nan 8.360 nan 0.000 0.404 78 P HA -0.075 nan 4.420 nan 0.000 0.226 78 P C 0.075 177.415 177.300 0.065 0.000 1.153 78 P CA 0.646 63.765 63.100 0.031 0.000 0.777 78 P CB 0.488 32.178 31.700 -0.018 0.000 0.794 79 D N -0.585 119.827 120.400 0.020 0.000 2.414 79 D HA 0.420 5.059 4.640 -0.002 0.000 0.232 79 D C 1.171 177.428 176.300 -0.072 0.000 1.070 79 D CA -0.697 53.323 54.000 0.033 0.000 0.839 79 D CB 1.192 41.987 40.800 -0.007 0.000 1.079 79 D HN -0.163 nan 8.370 nan 0.000 0.521 80 A N 2.952 125.704 122.820 -0.114 0.000 1.940 80 A HA -0.159 4.161 4.320 -0.002 0.000 0.219 80 A C 2.078 179.413 177.584 -0.414 0.000 1.176 80 A CA 1.859 53.634 52.037 -0.437 0.000 0.631 80 A CB -0.745 17.596 19.000 -1.098 0.000 0.814 80 A HN 0.650 nan 8.150 nan 0.000 0.446 81 S N -0.419 115.131 115.700 -0.250 0.000 2.469 81 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 81 S C 1.490 175.959 174.600 -0.219 0.000 0.998 81 S CA 1.305 59.391 58.200 -0.191 0.000 0.957 81 S CB -0.162 62.982 63.200 -0.093 0.000 0.764 81 S HN 0.501 nan 8.310 nan 0.000 0.514 82 K N 0.754 121.005 120.400 -0.249 0.000 2.379 82 K HA 0.352 4.671 4.320 -0.002 0.000 0.194 82 K C 0.454 176.816 176.600 -0.398 0.000 1.031 82 K CA -0.123 56.014 56.287 -0.249 0.000 1.037 82 K CB -0.373 32.020 32.500 -0.178 0.000 0.824 82 K HN 0.431 nan 8.250 nan 0.000 0.516 83 L N 3.786 124.636 121.223 -0.622 0.000 2.485 83 L HA 0.022 4.361 4.340 -0.002 0.000 0.275 83 L C -1.635 174.670 176.870 -0.941 0.000 1.207 83 L CA -1.099 53.097 54.840 -1.072 0.000 0.855 83 L CB 0.224 41.194 42.059 -1.815 0.000 1.114 83 L HN -0.085 nan 8.230 nan 0.000 0.485 84 P HA 0.001 nan 4.420 nan 0.000 0.212 84 P C 0.368 177.622 177.300 -0.077 0.000 1.816 84 P CA 0.058 62.923 63.100 -0.392 0.000 0.944 84 P CB -0.264 31.242 31.700 -0.324 0.000 1.896 85 W N 1.495 122.714 121.300 -0.135 0.000 2.425 85 W HA -0.115 4.544 4.660 -0.002 0.000 0.277 85 W C 2.213 178.705 176.519 -0.045 0.000 1.231 85 W CA 0.201 57.500 57.345 -0.076 0.000 1.248 85 W CB -0.149 29.288 29.460 -0.038 0.000 1.117 85 W HN 0.178 nan 8.180 nan 0.000 0.568 86 K N 0.116 120.618 120.400 0.171 0.000 2.103 86 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 86 K C 1.166 177.811 176.600 0.076 0.000 1.052 86 K CA 1.794 58.138 56.287 0.096 0.000 0.945 86 K CB -0.512 32.020 32.500 0.053 0.000 0.722 86 K HN -0.066 nan 8.250 nan 0.000 0.443 87 D N 1.010 121.452 120.400 0.069 0.000 2.264 87 D HA -0.045 4.594 4.640 -0.002 0.000 0.208 87 D C 1.683 178.035 176.300 0.087 0.000 0.966 87 D CA 0.905 54.943 54.000 0.063 0.000 0.864 87 D CB 0.144 40.974 40.800 0.049 0.000 0.933 87 D HN 0.280 nan 8.370 nan 0.000 0.499 88 L N -0.597 120.701 121.223 0.125 0.000 2.616 88 L HA 0.146 4.485 4.340 -0.002 0.000 0.229 88 L C -0.244 176.668 176.870 0.070 0.000 1.110 88 L CA -0.139 54.774 54.840 0.122 0.000 0.884 88 L CB -0.122 42.060 42.059 0.205 0.000 1.115 88 L HN -0.128 nan 8.230 nan 0.000 0.481 89 N N 0.994 119.733 118.700 0.065 0.000 2.727 89 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 89 N C -0.425 175.076 175.510 -0.016 0.000 1.040 89 N CA 0.219 53.285 53.050 0.027 0.000 0.712 89 N CB -0.754 37.742 38.487 0.014 0.000 0.912 89 N HN 0.068 nan 8.380 nan 0.000 0.545 90 I N 0.450 120.997 120.570 -0.038 0.000 2.598 90 I HA -0.038 4.131 4.170 -0.002 0.000 0.284 90 I C 1.521 177.559 176.117 -0.132 0.000 1.140 90 I CA 0.337 61.537 61.300 -0.168 0.000 1.420 90 I CB 0.529 38.274 38.000 -0.425 0.000 1.387 90 I HN 0.253 nan 8.210 nan 0.000 0.553 91 D N 5.406 125.727 120.400 -0.131 0.000 2.110 91 D HA 0.007 4.646 4.640 -0.002 0.000 0.202 91 D C 0.365 176.591 176.300 -0.123 0.000 0.975 91 D CA 1.451 55.390 54.000 -0.101 0.000 0.839 91 D CB 0.478 41.226 40.800 -0.086 0.000 0.996 91 D HN 0.276 nan 8.370 nan 0.000 0.464 92 V N 1.141 120.952 119.914 -0.172 0.000 2.686 92 V HA 0.259 4.378 4.120 -0.002 0.000 0.306 92 V C -0.230 175.698 176.094 -0.277 0.000 1.065 92 V CA -0.875 61.320 62.300 -0.175 0.000 0.894 92 V CB 2.779 34.533 31.823 -0.116 0.000 1.004 92 V HN -0.237 nan 8.190 nan 0.000 0.424 93 V N 5.575 125.298 119.914 -0.319 0.000 2.407 93 V HA 0.372 4.491 4.120 -0.002 0.000 0.278 93 V C 0.087 176.040 176.094 -0.235 0.000 1.037 93 V CA -0.430 61.627 62.300 -0.406 0.000 0.900 93 V CB 1.457 32.891 31.823 -0.648 0.000 0.983 93 V HN 0.644 nan 8.190 nan 0.000 0.459 94 L N 4.484 125.616 121.223 -0.152 0.000 2.325 94 L HA 0.329 4.668 4.340 -0.002 0.000 0.284 94 L C 0.403 177.258 176.870 -0.026 0.000 1.089 94 L CA -0.151 54.662 54.840 -0.046 0.000 0.836 94 L CB 0.591 42.662 42.059 0.020 0.000 1.184 94 L HN 0.630 nan 8.230 nan 0.000 0.444 95 E N 3.170 123.368 120.200 -0.002 0.000 2.044 95 E HA 0.199 4.548 4.350 -0.002 0.000 0.282 95 E C -0.555 176.137 176.600 0.154 0.000 1.031 95 E CA -0.373 56.066 56.400 0.065 0.000 0.824 95 E CB 0.597 30.351 29.700 0.089 0.000 1.076 95 E HN 0.569 nan 8.360 nan 0.000 0.395 96 C N 3.330 122.742 119.300 0.185 0.000 3.226 96 C HA 0.156 4.615 4.460 -0.002 0.000 0.258 96 C C 1.596 176.710 174.990 0.205 0.000 1.688 96 C CA 0.244 59.371 59.018 0.182 0.000 1.774 96 C CB -1.051 26.793 27.740 0.173 0.000 3.167 96 C HN 0.836 nan 8.230 nan 0.000 0.509 97 T N -2.408 112.310 114.554 0.274 0.000 3.043 97 T HA 0.246 4.595 4.350 -0.002 0.000 0.263 97 T C 1.859 176.695 174.700 0.226 0.000 1.094 97 T CA 1.534 63.839 62.100 0.342 0.000 1.127 97 T CB -0.145 69.042 68.868 0.531 0.000 0.905 97 T HN 1.057 nan 8.240 nan 0.000 0.490 98 G N 0.720 109.588 108.800 0.113 0.000 2.184 98 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 98 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 98 G C 0.377 175.104 174.900 -0.289 0.000 0.975 98 G CA 0.335 45.361 45.100 -0.122 0.000 0.642 98 G HN 0.575 nan 8.290 nan 0.000 0.536 99 F N -0.726 119.313 119.950 0.149 0.000 2.661 99 F HA 0.498 5.024 4.527 -0.001 0.000 0.306 99 F C 0.917 176.597 175.800 -0.200 0.000 1.094 99 F CA -0.330 57.665 58.000 -0.008 0.000 1.254 99 F CB 0.543 39.515 39.000 -0.047 0.000 1.040 99 F HN 0.199 nan 8.300 nan 0.000 0.562 100 Y N -0.539 119.884 120.300 0.205 0.000 2.666 100 Y HA 0.140 4.689 4.550 -0.002 0.000 0.264 100 Y C 0.873 176.851 175.900 0.129 0.000 1.054 100 Y CA -0.784 57.420 58.100 0.174 0.000 1.121 100 Y CB 0.119 38.711 38.460 0.221 0.000 1.190 100 Y HN -0.098 nan 8.280 nan 0.000 0.587 101 T N -2.386 112.263 114.554 0.159 0.000 3.783 101 T HA 0.347 4.696 4.350 -0.002 0.000 0.262 101 T C -0.555 174.204 174.700 0.098 0.000 1.381 101 T CA -0.228 61.944 62.100 0.120 0.000 1.155 101 T CB -0.251 68.653 68.868 0.060 0.000 1.256 101 T HN 0.362 nan 8.240 nan 0.000 0.807 102 D N -0.229 120.246 120.400 0.126 0.000 2.878 102 D HA 0.197 4.837 4.640 -0.002 0.000 0.211 102 D C 0.784 177.156 176.300 0.121 0.000 1.271 102 D CA -0.765 53.294 54.000 0.100 0.000 0.845 102 D CB 1.566 42.412 40.800 0.076 0.000 1.679 102 D HN 0.034 nan 8.370 nan 0.000 0.536 103 K N 2.207 122.666 120.400 0.099 0.000 2.034 103 K HA -0.229 4.090 4.320 -0.002 0.000 0.214 103 K C 0.691 177.356 176.600 0.109 0.000 1.051 103 K CA 2.021 58.368 56.287 0.101 0.000 0.931 103 K CB -0.005 32.541 32.500 0.077 0.000 0.715 103 K HN 0.514 nan 8.250 nan 0.000 0.446 104 D N 0.414 120.868 120.400 0.091 0.000 2.097 104 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 104 D C 1.899 178.267 176.300 0.114 0.000 0.989 104 D CA 1.169 55.220 54.000 0.086 0.000 0.827 104 D CB -0.082 40.756 40.800 0.062 0.000 0.966 104 D HN 0.268 nan 8.370 nan 0.000 0.456 105 K N 0.606 121.083 120.400 0.129 0.000 2.044 105 K HA -0.125 4.194 4.320 -0.002 0.000 0.210 105 K C 2.104 178.910 176.600 0.344 0.000 1.049 105 K CA 1.359 57.761 56.287 0.191 0.000 0.927 105 K CB -0.138 32.438 32.500 0.127 0.000 0.713 105 K HN 0.027 nan 8.250 nan 0.000 0.443 106 A N 0.745 123.756 122.820 0.317 0.000 2.070 106 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 106 A C 1.957 179.676 177.584 0.224 0.000 1.159 106 A CA 1.318 53.547 52.037 0.320 0.000 0.656 106 A CB -0.375 18.790 19.000 0.275 0.000 0.800 106 A HN 0.289 nan 8.150 nan 0.000 0.453 107 Q N -0.408 119.491 119.800 0.166 0.000 2.297 107 Q HA -0.081 4.258 4.340 -0.002 0.000 0.208 107 Q C 2.029 178.084 176.000 0.092 0.000 0.981 107 Q CA 1.317 57.193 55.803 0.122 0.000 0.876 107 Q CB -0.541 28.253 28.738 0.094 0.000 0.921 107 Q HN 0.672 nan 8.270 nan 0.000 0.446 108 A N -0.039 122.816 122.820 0.060 0.000 1.958 108 A HA -0.281 4.038 4.320 -0.002 0.000 0.221 108 A C 1.637 179.164 177.584 -0.095 0.000 1.178 108 A CA 1.882 53.897 52.037 -0.038 0.000 0.642 108 A CB -0.849 18.116 19.000 -0.058 0.000 0.816 108 A HN 0.515 nan 8.150 nan 0.000 0.453 109 H N -0.680 118.429 119.070 0.065 0.000 2.389 109 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 109 H C 2.123 177.573 175.328 0.204 0.000 1.081 109 H CA 1.519 57.683 56.048 0.193 0.000 1.345 109 H CB -0.190 29.702 29.762 0.216 0.000 1.393 109 H HN 0.395 nan 8.280 nan 0.000 0.520 110 I N 1.164 121.870 120.570 0.227 0.000 2.252 110 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 110 I C 2.173 178.356 176.117 0.109 0.000 1.102 110 I CA 0.920 62.309 61.300 0.148 0.000 1.385 110 I CB -1.065 36.998 38.000 0.105 0.000 1.064 110 I HN 0.232 nan 8.210 nan 0.000 0.414 111 E N 1.073 121.318 120.200 0.076 0.000 2.118 111 E HA -0.190 4.160 4.350 -0.002 0.000 0.195 111 E C 2.177 178.795 176.600 0.029 0.000 0.992 111 E CA 1.485 57.908 56.400 0.038 0.000 0.804 111 E CB -0.144 29.563 29.700 0.011 0.000 0.741 111 E HN 0.494 nan 8.360 nan 0.000 0.458 112 A N -0.267 122.575 122.820 0.036 0.000 2.168 112 A HA 0.153 4.473 4.320 -0.002 0.000 0.215 112 A C 1.741 179.383 177.584 0.095 0.000 1.152 112 A CA 1.141 53.169 52.037 -0.016 0.000 0.716 112 A CB -0.056 18.827 19.000 -0.195 0.000 0.794 112 A HN 0.388 nan 8.150 nan 0.000 0.465 113 G N -2.792 106.107 108.800 0.166 0.000 2.205 113 G HA2 0.220 4.179 3.960 -0.002 0.000 0.180 113 G HA3 0.220 4.179 3.960 -0.002 0.000 0.180 113 G C 0.346 175.353 174.900 0.180 0.000 1.004 113 G CA 0.036 45.233 45.100 0.161 0.000 0.670 113 G HN 1.382 nan 8.290 nan 0.000 0.496 114 A N 0.124 123.086 122.820 0.237 0.000 2.351 114 A HA 0.749 5.068 4.320 -0.002 0.000 0.257 114 A C 1.191 178.805 177.584 0.050 0.000 1.087 114 A CA 1.000 53.084 52.037 0.078 0.000 0.798 114 A CB 0.525 19.530 19.000 0.009 0.000 1.033 114 A HN 0.302 nan 8.150 nan 0.000 0.488 115 K N 0.252 120.649 120.400 -0.004 0.000 2.098 115 K HA 0.055 4.374 4.320 -0.002 0.000 0.203 115 K C 0.099 176.701 176.600 0.004 0.000 1.051 115 K CA 1.154 57.442 56.287 0.002 0.000 0.957 115 K CB 0.049 32.540 32.500 -0.015 0.000 0.738 115 K HN 0.667 nan 8.250 nan 0.000 0.447 116 K N 0.249 120.637 120.400 -0.019 0.000 2.512 116 K HA 0.453 4.772 4.320 -0.002 0.000 0.263 116 K C -1.447 175.134 176.600 -0.032 0.000 0.966 116 K CA -0.844 55.437 56.287 -0.009 0.000 0.851 116 K CB 2.998 35.491 32.500 -0.012 0.000 1.395 116 K HN -0.288 nan 8.250 nan 0.000 0.440 117 V N 2.202 122.115 119.914 -0.002 0.000 2.531 117 V HA 0.354 4.473 4.120 -0.002 0.000 0.301 117 V C -1.153 174.947 176.094 0.010 0.000 1.034 117 V CA -0.929 61.359 62.300 -0.019 0.000 0.865 117 V CB 1.534 33.387 31.823 0.050 0.000 0.995 117 V HN 0.548 nan 8.190 nan 0.000 0.424 118 L N 6.600 127.820 121.223 -0.006 0.000 2.298 118 L HA 0.643 4.982 4.340 -0.002 0.000 0.284 118 L C -0.470 176.434 176.870 0.057 0.000 1.013 118 L CA 0.114 54.973 54.840 0.032 0.000 0.824 118 L CB 1.041 43.113 42.059 0.021 0.000 1.221 118 L HN 0.553 nan 8.230 nan 0.000 0.418 119 I N 3.995 124.623 120.570 0.096 0.000 2.371 119 I HA 0.192 4.362 4.170 -0.002 0.000 0.290 119 I C 0.988 177.204 176.117 0.166 0.000 1.028 119 I CA -0.142 61.236 61.300 0.130 0.000 1.345 119 I CB 1.549 39.634 38.000 0.141 0.000 1.407 119 I HN 0.807 nan 8.210 nan 0.000 0.501 120 S N 5.150 120.962 115.700 0.187 0.000 2.871 120 S HA 0.566 5.035 4.470 -0.002 0.000 0.254 120 S C 0.152 174.882 174.600 0.217 0.000 1.088 120 S CA -0.153 58.220 58.200 0.287 0.000 1.166 120 S CB -0.362 63.001 63.200 0.271 0.000 0.826 120 S HN 0.761 nan 8.310 nan 0.000 0.471 121 A N 0.762 123.686 122.820 0.172 0.000 2.540 121 A HA 0.772 5.091 4.320 -0.002 0.000 0.291 121 A C -3.293 174.350 177.584 0.098 0.000 1.083 121 A CA -1.644 50.437 52.037 0.074 0.000 0.650 121 A CB 0.089 19.102 19.000 0.022 0.000 1.292 121 A HN 0.291 nan 8.150 nan 0.000 0.435 122 P HA 0.450 nan 4.420 nan 0.000 0.268 122 P C -0.476 176.859 177.300 0.058 0.000 1.208 122 P CA 0.480 63.615 63.100 0.059 0.000 0.777 122 P CB 0.875 32.597 31.700 0.036 0.000 0.875 123 A N 1.032 123.889 122.820 0.061 0.000 2.574 123 A HA 0.677 4.996 4.320 -0.002 0.000 0.297 123 A C -0.343 177.274 177.584 0.055 0.000 1.062 123 A CA -0.454 51.622 52.037 0.065 0.000 0.686 123 A CB 0.860 19.912 19.000 0.087 0.000 1.285 123 A HN 0.515 nan 8.150 nan 0.000 0.403 124 T N -0.534 114.051 114.554 0.052 0.000 2.902 124 T HA 0.838 5.188 4.350 -0.002 0.000 0.280 124 T C 0.613 175.343 174.700 0.050 0.000 0.992 124 T CA 0.103 62.229 62.100 0.044 0.000 1.015 124 T CB 1.345 70.235 68.868 0.037 0.000 1.044 124 T HN 2.653 nan 8.240 nan 0.000 0.520 125 G N 1.255 110.080 108.800 0.043 0.000 2.479 125 G HA2 0.145 4.105 3.960 -0.002 0.000 0.686 125 G HA3 0.145 4.105 3.960 -0.002 0.000 0.686 125 G C -1.265 173.660 174.900 0.041 0.000 1.295 125 G CA -0.451 44.675 45.100 0.044 0.000 0.922 125 G HN 1.155 nan 8.290 nan 0.000 0.582 126 D N 0.431 120.855 120.400 0.039 0.000 2.402 126 D HA 0.469 5.108 4.640 -0.002 0.000 0.235 126 D C 0.463 176.788 176.300 0.042 0.000 1.226 126 D CA 0.027 54.049 54.000 0.036 0.000 0.918 126 D CB 0.670 41.488 40.800 0.031 0.000 1.043 126 D HN 0.552 nan 8.370 nan 0.000 0.506 127 L N 0.817 122.066 121.223 0.044 0.000 2.393 127 L HA 0.404 4.743 4.340 -0.002 0.000 0.260 127 L C 0.304 177.201 176.870 0.046 0.000 1.002 127 L CA -1.204 53.666 54.840 0.050 0.000 0.818 127 L CB 2.570 44.665 42.059 0.060 0.000 1.369 127 L HN 0.074 nan 8.230 nan 0.000 0.412 128 K N 0.717 121.147 120.400 0.050 0.000 2.174 128 K HA 0.429 4.748 4.320 -0.002 0.000 0.275 128 K C -0.764 175.870 176.600 0.056 0.000 1.015 128 K CA -0.318 55.998 56.287 0.048 0.000 0.933 128 K CB 1.311 33.841 32.500 0.050 0.000 1.025 128 K HN 0.414 nan 8.250 nan 0.000 0.463 129 T N 3.753 118.337 114.554 0.050 0.000 2.791 129 T HA 0.404 4.753 4.350 -0.002 0.000 0.288 129 T C -0.444 174.288 174.700 0.054 0.000 0.999 129 T CA -0.639 61.496 62.100 0.058 0.000 0.952 129 T CB 0.412 69.310 68.868 0.051 0.000 0.938 129 T HN 0.267 nan 8.240 nan 0.000 0.444 130 I N 3.764 124.376 120.570 0.071 0.000 2.406 130 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 130 I C -0.223 175.940 176.117 0.076 0.000 0.999 130 I CA -0.968 60.374 61.300 0.070 0.000 1.124 130 I CB 1.824 39.884 38.000 0.100 0.000 1.289 130 I HN 0.287 nan 8.210 nan 0.000 0.441 131 V N 6.885 126.832 119.914 0.055 0.000 2.328 131 V HA 0.256 4.375 4.120 -0.002 0.000 0.278 131 V C 0.027 176.177 176.094 0.093 0.000 1.021 131 V CA -0.698 61.639 62.300 0.062 0.000 0.838 131 V CB 1.317 33.152 31.823 0.020 0.000 0.999 131 V HN 0.494 nan 8.190 nan 0.000 0.447 132 F N 5.898 125.836 119.950 -0.020 0.000 2.602 132 F HA 0.134 4.660 4.527 -0.002 0.000 0.367 132 F C 1.463 177.286 175.800 0.038 0.000 1.126 132 F CA 0.865 58.848 58.000 -0.030 0.000 1.321 132 F CB 0.232 39.145 39.000 -0.145 0.000 1.094 132 F HN 0.726 nan 8.300 nan 0.000 0.594 133 N N 2.147 120.571 118.700 -0.461 0.000 2.828 133 N HA -0.219 4.520 4.740 -0.002 0.000 0.248 133 N C 0.605 176.056 175.510 -0.098 0.000 1.044 133 N CA 1.523 54.463 53.050 -0.183 0.000 0.851 133 N CB -1.113 37.379 38.487 0.008 0.000 1.136 133 N HN 0.763 nan 8.380 nan 0.000 0.572 134 T N -0.997 113.493 114.554 -0.106 0.000 3.098 134 T HA 0.096 4.445 4.350 -0.002 0.000 0.246 134 T C 1.085 175.683 174.700 -0.169 0.000 0.983 134 T CA 0.840 62.867 62.100 -0.123 0.000 1.094 134 T CB 0.242 69.053 68.868 -0.095 0.000 1.035 134 T HN 0.437 nan 8.240 nan 0.000 0.456 135 N N 1.204 119.802 118.700 -0.170 0.000 2.301 135 N HA -0.018 4.721 4.740 -0.002 0.000 0.247 135 N C 0.924 176.303 175.510 -0.217 0.000 1.347 135 N CA -0.177 52.757 53.050 -0.194 0.000 0.844 135 N CB -0.740 37.686 38.487 -0.102 0.000 1.332 135 N HN 0.533 nan 8.380 nan 0.000 0.494 136 H N 0.075 118.960 119.070 -0.307 0.000 2.489 136 H HA -0.012 4.543 4.556 -0.002 0.000 0.293 136 H C 0.609 175.769 175.328 -0.280 0.000 1.066 136 H CA 0.941 56.791 56.048 -0.331 0.000 1.305 136 H CB -0.069 29.304 29.762 -0.649 0.000 1.386 136 H HN 0.318 nan 8.280 nan 0.000 0.551 137 Q N 0.697 120.056 119.800 -0.735 0.000 2.437 137 Q HA -0.067 4.272 4.340 -0.002 0.000 0.210 137 Q C 1.654 177.594 176.000 -0.100 0.000 0.972 137 Q CA 0.629 56.218 55.803 -0.358 0.000 0.903 137 Q CB 0.096 28.584 28.738 -0.416 0.000 0.967 137 Q HN 0.687 nan 8.270 nan 0.000 0.486 138 E N 0.343 120.489 120.200 -0.091 0.000 2.268 138 E HA -0.071 4.278 4.350 -0.002 0.000 0.195 138 E C -0.076 176.549 176.600 0.042 0.000 0.995 138 E CA 0.192 56.580 56.400 -0.021 0.000 0.836 138 E CB 0.125 29.811 29.700 -0.024 0.000 0.763 138 E HN 0.327 nan 8.360 nan 0.000 0.491 139 L N 1.928 123.214 121.223 0.105 0.000 2.410 139 L HA -0.005 4.334 4.340 -0.002 0.000 0.273 139 L C 0.723 177.676 176.870 0.138 0.000 1.144 139 L CA -0.292 54.641 54.840 0.155 0.000 0.863 139 L CB 0.558 42.776 42.059 0.265 0.000 1.140 139 L HN 0.099 nan 8.230 nan 0.000 0.463 140 D N 0.154 120.600 120.400 0.075 0.000 2.389 140 D HA 0.138 4.777 4.640 -0.002 0.000 0.206 140 D C 1.251 177.560 176.300 0.014 0.000 1.055 140 D CA 0.542 54.567 54.000 0.043 0.000 0.856 140 D CB 0.728 41.545 40.800 0.028 0.000 0.957 140 D HN 0.659 nan 8.370 nan 0.000 0.509 141 G N 0.108 108.918 108.800 0.017 0.000 2.195 141 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.224 141 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.224 141 G C 1.185 176.085 174.900 0.001 0.000 0.990 141 G CA 0.576 45.671 45.100 -0.009 0.000 0.639 141 G HN 0.685 nan 8.290 nan 0.000 0.514 142 S N -0.111 115.597 115.700 0.012 0.000 2.528 142 S HA 0.343 4.812 4.470 -0.002 0.000 0.219 142 S C 0.647 175.260 174.600 0.021 0.000 0.985 142 S CA 0.859 59.067 58.200 0.014 0.000 0.914 142 S CB 0.349 63.557 63.200 0.014 0.000 0.776 142 S HN 0.472 nan 8.310 nan 0.000 0.526 143 E N 1.537 121.754 120.200 0.029 0.000 2.413 143 E HA 0.229 4.579 4.350 -0.002 0.000 0.263 143 E C 0.958 177.579 176.600 0.035 0.000 1.015 143 E CA 0.386 56.808 56.400 0.037 0.000 0.916 143 E CB 0.654 30.383 29.700 0.049 0.000 0.947 143 E HN 0.220 nan 8.360 nan 0.000 0.440 144 T N 1.139 115.717 114.554 0.040 0.000 3.021 144 T HA 0.127 4.477 4.350 -0.002 0.000 0.245 144 T C 0.150 174.881 174.700 0.052 0.000 1.028 144 T CA 0.190 62.315 62.100 0.043 0.000 1.139 144 T CB 0.413 69.309 68.868 0.046 0.000 0.884 144 T HN 0.168 nan 8.240 nan 0.000 0.457 145 V N 2.339 122.289 119.914 0.060 0.000 2.577 145 V HA 0.663 4.782 4.120 -0.002 0.000 0.303 145 V C -0.889 175.247 176.094 0.070 0.000 1.042 145 V CA -0.851 61.492 62.300 0.072 0.000 0.872 145 V CB 1.890 33.767 31.823 0.089 0.000 0.998 145 V HN 0.124 nan 8.190 nan 0.000 0.423 146 V N 2.806 122.764 119.914 0.072 0.000 2.823 146 V HA 0.637 4.756 4.120 -0.002 0.000 0.312 146 V C -0.027 176.119 176.094 0.086 0.000 1.072 146 V CA -0.566 61.780 62.300 0.077 0.000 0.937 146 V CB 2.391 34.261 31.823 0.078 0.000 1.013 146 V HN 0.874 nan 8.190 nan 0.000 0.430 147 S N 1.999 117.753 115.700 0.090 0.000 2.462 147 S HA 0.517 4.986 4.470 -0.002 0.000 0.294 147 S C 1.027 175.695 174.600 0.114 0.000 1.144 147 S CA 0.149 58.413 58.200 0.106 0.000 1.088 147 S CB 1.369 64.627 63.200 0.098 0.000 1.009 147 S HN 1.131 nan 8.310 nan 0.000 0.484 148 G N 2.770 111.656 108.800 0.143 0.000 3.124 148 G HA2 0.472 4.431 3.960 -0.002 0.000 0.212 148 G HA3 0.472 4.431 3.960 -0.002 0.000 0.212 148 G C 0.845 175.875 174.900 0.217 0.000 1.181 148 G CA 0.359 45.540 45.100 0.135 0.000 0.803 148 G HN 1.665 nan 8.290 nan 0.000 0.529 149 A N -0.555 122.390 122.820 0.207 0.000 6.226 149 A HA 0.068 4.387 4.320 -0.002 0.000 0.254 149 A C 0.885 178.630 177.584 0.269 0.000 2.160 149 A CA 0.791 52.944 52.037 0.194 0.000 0.705 149 A CB -1.627 17.458 19.000 0.141 0.000 1.036 149 A HN 1.947 nan 8.150 nan 0.000 0.366 150 S N -1.003 114.797 115.700 0.167 0.000 2.718 150 S HA 0.681 5.150 4.470 -0.002 0.000 0.300 150 S C 1.323 175.986 174.600 0.105 0.000 1.117 150 S CA 0.599 58.817 58.200 0.031 0.000 1.002 150 S CB 1.554 64.749 63.200 -0.008 0.000 1.092 150 S HN 2.415 nan 8.310 nan 0.000 0.542 151 S N 0.986 116.645 115.700 -0.068 0.000 2.359 151 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 151 S C 1.713 176.291 174.600 -0.036 0.000 1.035 151 S CA 1.782 60.081 58.200 0.164 0.000 1.018 151 S CB -1.823 61.523 63.200 0.244 0.000 0.876 151 S HN 0.802 nan 8.310 nan 0.000 0.448 152 T N 2.371 116.888 114.554 -0.062 0.000 2.708 152 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 152 T C 2.059 176.619 174.700 -0.234 0.000 1.037 152 T CA 1.972 63.914 62.100 -0.262 0.000 1.146 152 T CB -1.221 67.634 68.868 -0.021 0.000 0.865 152 T HN 0.631 nan 8.240 nan 0.000 0.435 153 T N 2.623 117.125 114.554 -0.087 0.000 2.699 153 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 153 T C 1.934 176.594 174.700 -0.067 0.000 1.036 153 T CA 1.056 63.123 62.100 -0.056 0.000 1.147 153 T CB -0.401 68.469 68.868 0.004 0.000 0.862 153 T HN 0.412 nan 8.240 nan 0.000 0.446 154 N N 1.087 119.770 118.700 -0.029 0.000 2.244 154 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 154 N C 2.293 177.744 175.510 -0.099 0.000 1.016 154 N CA 1.542 54.587 53.050 -0.010 0.000 0.866 154 N CB -0.190 38.361 38.487 0.105 0.000 0.980 154 N HN 0.559 nan 8.380 nan 0.000 0.430 155 S N 0.803 116.327 115.700 -0.294 0.000 2.383 155 S HA -0.080 4.390 4.470 -0.002 0.000 0.227 155 S C 1.973 176.463 174.600 -0.183 0.000 1.026 155 S CA 0.508 58.515 58.200 -0.322 0.000 0.981 155 S CB -0.300 62.337 63.200 -0.940 0.000 0.818 155 S HN 0.206 nan 8.310 nan 0.000 0.472 156 L N 1.820 122.928 121.223 -0.192 0.000 2.127 156 L HA 0.459 4.798 4.340 -0.002 0.000 0.203 156 L C 2.650 179.442 176.870 -0.130 0.000 1.080 156 L CA 1.437 56.202 54.840 -0.125 0.000 0.768 156 L CB -1.310 40.688 42.059 -0.103 0.000 0.924 156 L HN 0.289 nan 8.230 nan 0.000 0.444 157 A N 1.061 123.802 122.820 -0.132 0.000 1.892 157 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 157 A C -0.108 177.349 177.584 -0.211 0.000 1.188 157 A CA 2.166 54.125 52.037 -0.131 0.000 0.631 157 A CB -2.219 16.723 19.000 -0.097 0.000 0.822 157 A HN 0.531 nan 8.150 nan 0.000 0.447 158 P HA -0.015 nan 4.420 nan 0.000 0.225 158 P C 1.525 178.451 177.300 -0.623 0.000 1.156 158 P CA 1.029 63.774 63.100 -0.592 0.000 0.787 158 P CB -0.107 30.945 31.700 -1.080 0.000 0.802 159 V N 1.135 120.785 119.914 -0.441 0.000 2.283 159 V HA -0.159 3.960 4.120 -0.002 0.000 0.243 159 V C 2.838 178.907 176.094 -0.042 0.000 1.039 159 V CA 2.205 64.433 62.300 -0.120 0.000 1.016 159 V CB -1.723 30.156 31.823 0.094 0.000 0.650 159 V HN 0.074 nan 8.190 nan 0.000 0.449 160 A N -0.021 122.766 122.820 -0.057 0.000 1.933 160 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 160 A C 2.312 179.878 177.584 -0.030 0.000 1.175 160 A CA 2.296 54.319 52.037 -0.024 0.000 0.628 160 A CB -0.528 18.451 19.000 -0.034 0.000 0.814 160 A HN 0.543 nan 8.150 nan 0.000 0.444 161 K N -0.318 120.037 120.400 -0.075 0.000 2.032 161 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 161 K C 1.776 178.352 176.600 -0.040 0.000 1.048 161 K CA 1.865 58.111 56.287 -0.068 0.000 0.927 161 K CB -0.313 32.125 32.500 -0.103 0.000 0.712 161 K HN 0.222 nan 8.250 nan 0.000 0.441 162 V N 1.567 121.462 119.914 -0.031 0.000 2.358 162 V HA -0.243 3.877 4.120 -0.002 0.000 0.246 162 V C 2.326 178.469 176.094 0.082 0.000 1.047 162 V CA 1.603 63.910 62.300 0.012 0.000 1.035 162 V CB -0.383 31.472 31.823 0.052 0.000 0.658 162 V HN 0.329 nan 8.190 nan 0.000 0.452 163 L N 0.215 121.521 121.223 0.138 0.000 2.042 163 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 163 L C 2.453 179.440 176.870 0.195 0.000 1.076 163 L CA 2.194 57.187 54.840 0.255 0.000 0.749 163 L CB -0.670 41.479 42.059 0.150 0.000 0.893 163 L HN 0.431 nan 8.230 nan 0.000 0.432 164 N N -0.144 118.603 118.700 0.079 0.000 2.106 164 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 164 N C 1.481 176.991 175.510 -0.000 0.000 1.029 164 N CA 1.499 54.573 53.050 0.040 0.000 0.848 164 N CB -0.001 38.492 38.487 0.010 0.000 1.007 164 N HN 0.159 nan 8.380 nan 0.000 0.423 165 D N -0.116 120.263 120.400 -0.035 0.000 2.117 165 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 165 D C 0.927 177.139 176.300 -0.147 0.000 0.987 165 D CA 1.130 55.084 54.000 -0.078 0.000 0.829 165 D CB -0.296 40.454 40.800 -0.082 0.000 0.961 165 D HN 0.384 nan 8.370 nan 0.000 0.460 166 D N -1.631 118.624 120.400 -0.242 0.000 2.301 166 D HA 0.055 4.695 4.640 -0.002 0.000 0.206 166 D C 1.040 176.899 176.300 -0.736 0.000 0.979 166 D CA 0.397 54.056 54.000 -0.568 0.000 0.874 166 D CB 0.127 40.391 40.800 -0.894 0.000 0.968 166 D HN 0.235 nan 8.370 nan 0.000 0.510 167 F N -0.538 119.403 119.950 -0.015 0.000 2.831 167 F HA 0.367 4.894 4.527 -0.000 0.000 0.334 167 F C 0.966 176.761 175.800 -0.009 0.000 1.071 167 F CA -0.012 57.982 58.000 -0.010 0.000 1.172 167 F CB 0.597 39.594 39.000 -0.005 0.000 1.054 167 F HN -0.132 nan 8.300 nan 0.000 0.572 168 G N 2.512 111.382 108.800 0.116 0.000 3.445 168 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.634 168 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.634 168 G C -1.046 173.904 174.900 0.083 0.000 0.909 168 G CA -0.743 44.401 45.100 0.073 0.000 0.740 168 G HN 0.232 nan 8.290 nan 0.000 0.441 169 L N 4.214 125.471 121.223 0.057 0.000 2.281 169 L HA 0.609 4.948 4.340 -0.002 0.000 0.285 169 L C 1.178 178.064 176.870 0.027 0.000 1.074 169 L CA 0.017 54.883 54.840 0.044 0.000 0.817 169 L CB 1.516 43.596 42.059 0.034 0.000 1.168 169 L HN 0.438 nan 8.230 nan 0.000 0.434 170 V N 4.046 123.974 119.914 0.023 0.000 2.374 170 V HA 0.140 4.259 4.120 -0.002 0.000 0.241 170 V C 0.578 176.677 176.094 0.009 0.000 1.034 170 V CA 1.298 63.607 62.300 0.014 0.000 1.037 170 V CB -0.425 31.406 31.823 0.013 0.000 0.682 170 V HN 0.950 nan 8.190 nan 0.000 0.463 171 E N -1.302 118.902 120.200 0.007 0.000 2.409 171 E HA 0.566 4.915 4.350 -0.002 0.000 0.280 171 E C -0.774 175.827 176.600 0.002 0.000 1.079 171 E CA -0.412 55.990 56.400 0.003 0.000 0.840 171 E CB 1.746 31.447 29.700 0.001 0.000 1.309 171 E HN 0.223 nan 8.360 nan 0.000 0.447 172 G N 0.703 109.503 108.800 -0.001 0.000 2.702 172 G HA2 0.517 4.476 3.960 -0.002 0.000 0.296 172 G HA3 0.517 4.476 3.960 -0.002 0.000 0.296 172 G C -1.674 173.223 174.900 -0.005 0.000 1.463 172 G CA -0.832 44.266 45.100 -0.002 0.000 0.890 172 G HN 0.364 nan 8.290 nan 0.000 0.534 173 L N 1.280 122.499 121.223 -0.007 0.000 2.342 173 L HA 0.744 5.083 4.340 -0.002 0.000 0.271 173 L C 0.003 176.866 176.870 -0.010 0.000 1.008 173 L CA -0.897 53.938 54.840 -0.008 0.000 0.818 173 L CB 2.386 44.440 42.059 -0.008 0.000 1.296 173 L HN 0.572 nan 8.230 nan 0.000 0.427 174 M N 1.593 121.187 119.600 -0.010 0.000 2.465 174 M HA 0.521 5.000 4.480 -0.002 0.000 0.316 174 M C -1.388 174.905 176.300 -0.010 0.000 1.121 174 M CA -0.136 55.157 55.300 -0.011 0.000 0.934 174 M CB 2.164 34.758 32.600 -0.009 0.000 1.692 174 M HN 0.487 nan 8.290 nan 0.000 0.444 175 T N 2.322 116.867 114.554 -0.014 0.000 2.840 175 T HA 0.325 4.674 4.350 -0.002 0.000 0.287 175 T C -0.733 173.964 174.700 -0.004 0.000 0.991 175 T CA -0.410 61.684 62.100 -0.010 0.000 0.964 175 T CB 1.502 70.358 68.868 -0.019 0.000 0.954 175 T HN 0.706 nan 8.240 nan 0.000 0.438 176 T N 3.304 117.870 114.554 0.021 0.000 2.799 176 T HA 0.587 4.936 4.350 -0.002 0.000 0.286 176 T C -0.332 174.385 174.700 0.029 0.000 0.973 176 T CA -0.612 61.522 62.100 0.056 0.000 1.035 176 T CB -0.115 68.836 68.868 0.138 0.000 0.932 176 T HN 0.332 nan 8.240 nan 0.000 0.469 177 I N 6.272 126.842 120.570 0.000 0.000 2.297 177 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 177 I C 0.487 176.591 176.117 -0.022 0.000 1.033 177 I CA -0.311 60.982 61.300 -0.012 0.000 1.253 177 I CB 0.856 38.837 38.000 -0.032 0.000 1.396 177 I HN 0.489 nan 8.210 nan 0.000 0.476 178 N N 4.254 122.949 118.700 -0.009 0.000 2.361 178 N HA 0.618 5.357 4.740 -0.002 0.000 0.302 178 N C -0.344 175.145 175.510 -0.034 0.000 1.074 178 N CA -0.552 52.475 53.050 -0.038 0.000 0.850 178 N CB 2.400 40.890 38.487 0.006 0.000 1.228 178 N HN 0.628 nan 8.380 nan 0.000 0.491 179 A N 1.703 124.464 122.820 -0.097 0.000 2.483 179 A HA 0.162 4.481 4.320 -0.002 0.000 0.238 179 A C -0.263 177.273 177.584 -0.080 0.000 1.070 179 A CA -0.028 51.926 52.037 -0.138 0.000 0.770 179 A CB -0.406 18.453 19.000 -0.235 0.000 1.008 179 A HN 0.618 nan 8.150 nan 0.000 0.497 180 Y N 0.599 120.893 120.300 -0.010 0.000 2.379 180 Y HA 0.527 5.076 4.550 -0.002 0.000 0.337 180 Y C 0.674 176.573 175.900 -0.000 0.000 1.238 180 Y CA -0.290 57.809 58.100 -0.003 0.000 1.405 180 Y CB 0.053 38.514 38.460 0.003 0.000 1.310 180 Y HN 0.722 nan 8.280 nan 0.000 0.569 181 T N -1.777 112.891 114.554 0.190 0.000 2.888 181 T HA 0.512 4.861 4.350 -0.002 0.000 0.288 181 T C 0.975 175.769 174.700 0.157 0.000 1.063 181 T CA -0.578 61.587 62.100 0.108 0.000 1.010 181 T CB 1.277 70.171 68.868 0.043 0.000 1.214 181 T HN 0.917 nan 8.240 nan 0.000 0.533 182 G N 0.229 109.093 108.800 0.106 0.000 2.708 182 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.210 182 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.210 182 G C 0.872 175.832 174.900 0.100 0.000 1.141 182 G CA 0.590 45.754 45.100 0.106 0.000 0.788 182 G HN 0.914 nan 8.290 nan 0.000 0.531 183 D N -0.422 120.040 120.400 0.103 0.000 2.340 183 D HA 0.005 4.644 4.640 -0.002 0.000 0.220 183 D C 0.830 177.268 176.300 0.231 0.000 1.039 183 D CA 0.073 54.156 54.000 0.138 0.000 0.866 183 D CB 0.054 40.922 40.800 0.114 0.000 0.913 183 D HN 0.318 nan 8.370 nan 0.000 0.523 184 Q N 0.083 119.980 119.800 0.162 0.000 2.215 184 Q HA 0.345 4.684 4.340 -0.002 0.000 0.256 184 Q C -0.420 175.646 176.000 0.110 0.000 0.972 184 Q CA -0.863 55.024 55.803 0.139 0.000 0.889 184 Q CB 1.231 30.022 28.738 0.088 0.000 1.281 184 Q HN -0.040 nan 8.270 nan 0.000 0.456 185 N N 0.053 118.809 118.700 0.092 0.000 2.515 185 N HA 0.137 4.876 4.740 -0.002 0.000 0.279 185 N C 0.393 175.895 175.510 -0.014 0.000 1.164 185 N CA 0.004 53.085 53.050 0.053 0.000 0.982 185 N CB 1.286 39.814 38.487 0.069 0.000 1.170 185 N HN 0.524 nan 8.380 nan 0.000 0.474 186 T N 0.252 114.795 114.554 -0.018 0.000 2.701 186 T HA -0.055 4.294 4.350 -0.002 0.000 0.263 186 T C 0.577 175.244 174.700 -0.055 0.000 1.040 186 T CA 1.192 63.262 62.100 -0.050 0.000 1.147 186 T CB 0.066 68.921 68.868 -0.023 0.000 0.865 186 T HN 0.380 nan 8.240 nan 0.000 0.426 187 Q N 1.370 121.154 119.800 -0.027 0.000 2.301 187 Q HA 0.287 4.627 4.340 -0.002 0.000 0.267 187 Q C -1.099 174.895 176.000 -0.009 0.000 1.035 187 Q CA -0.678 55.111 55.803 -0.023 0.000 0.856 187 Q CB 1.169 29.898 28.738 -0.015 0.000 1.337 187 Q HN 0.248 nan 8.270 nan 0.000 0.450 188 D N 1.556 121.949 120.400 -0.011 0.000 2.793 188 D HA 0.184 4.823 4.640 -0.002 0.000 0.230 188 D C -0.614 175.693 176.300 0.011 0.000 1.139 188 D CA 0.911 54.912 54.000 0.001 0.000 0.838 188 D CB 0.125 40.923 40.800 -0.003 0.000 1.149 188 D HN 0.555 nan 8.370 nan 0.000 0.526 189 A N 3.731 126.567 122.820 0.027 0.000 2.605 189 A HA 0.545 4.864 4.320 -0.002 0.000 0.294 189 A C -2.803 174.813 177.584 0.052 0.000 1.062 189 A CA -1.458 50.597 52.037 0.031 0.000 0.682 189 A CB 1.151 20.165 19.000 0.024 0.000 1.278 189 A HN 0.212 nan 8.150 nan 0.000 0.410 190 P HA -0.053 nan 4.420 nan 0.000 0.257 190 P C -0.613 176.735 177.300 0.080 0.000 1.153 190 P CA 0.875 64.008 63.100 0.054 0.000 0.762 190 P CB -0.008 31.709 31.700 0.029 0.000 0.743 191 H N 3.648 122.724 119.070 0.011 0.000 2.487 191 H HA 0.205 4.761 4.556 -0.001 0.000 0.333 191 H C 1.186 176.526 175.328 0.020 0.000 1.114 191 H CA -0.473 55.583 56.048 0.015 0.000 1.310 191 H CB 1.055 30.824 29.762 0.011 0.000 1.462 191 H HN 0.346 nan 8.280 nan 0.000 0.516 192 R N 2.718 122.992 120.500 -0.377 0.000 2.189 192 R HA -0.033 4.306 4.340 -0.002 0.000 0.218 192 R C 0.634 176.919 176.300 -0.026 0.000 1.074 192 R CA 0.900 56.900 56.100 -0.167 0.000 0.991 192 R CB 0.293 30.481 30.300 -0.186 0.000 0.883 192 R HN 0.536 nan 8.270 nan 0.000 0.457 193 K N -1.133 119.329 120.400 0.103 0.000 2.399 193 K HA 0.169 4.488 4.320 -0.002 0.000 0.204 193 K C 0.476 177.207 176.600 0.219 0.000 1.023 193 K CA 0.460 56.870 56.287 0.205 0.000 1.127 193 K CB 1.193 33.847 32.500 0.256 0.000 0.856 193 K HN 0.319 nan 8.250 nan 0.000 0.514 194 G N 2.115 111.050 108.800 0.226 0.000 2.168 194 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.263 194 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.263 194 G C -0.250 174.694 174.900 0.074 0.000 0.977 194 G CA 0.366 45.539 45.100 0.123 0.000 0.659 194 G HN 0.434 nan 8.290 nan 0.000 0.533 195 D N 0.599 121.024 120.400 0.042 0.000 2.344 195 D HA 0.285 4.924 4.640 -0.002 0.000 0.253 195 D C 1.534 177.754 176.300 -0.132 0.000 1.255 195 D CA -0.169 53.755 54.000 -0.128 0.000 0.894 195 D CB 0.385 40.992 40.800 -0.322 0.000 1.067 195 D HN 0.403 nan 8.370 nan 0.000 0.492 196 K N 2.471 122.835 120.400 -0.061 0.000 2.515 196 K HA -0.035 4.284 4.320 -0.002 0.000 0.196 196 K C 1.620 178.188 176.600 -0.054 0.000 1.038 196 K CA 0.687 56.951 56.287 -0.037 0.000 0.967 196 K CB 0.609 33.099 32.500 -0.018 0.000 0.780 196 K HN 0.282 nan 8.250 nan 0.000 0.483 197 R N -0.206 120.241 120.500 -0.088 0.000 2.164 197 R HA 0.167 4.507 4.340 -0.002 0.000 0.198 197 R C 1.856 178.091 176.300 -0.109 0.000 1.028 197 R CA 0.157 56.209 56.100 -0.079 0.000 1.083 197 R CB 0.242 30.504 30.300 -0.064 0.000 1.026 197 R HN -0.008 nan 8.270 nan 0.000 0.514 198 R N 0.686 121.062 120.500 -0.207 0.000 2.285 198 R HA 0.047 4.386 4.340 -0.002 0.000 0.213 198 R C 1.947 178.156 176.300 -0.152 0.000 1.068 198 R CA 0.826 56.778 56.100 -0.246 0.000 1.004 198 R CB -0.107 29.928 30.300 -0.441 0.000 0.873 198 R HN 0.154 nan 8.270 nan 0.000 0.467 199 A N 1.447 124.196 122.820 -0.118 0.000 2.024 199 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 199 A C 0.869 178.470 177.584 0.030 0.000 1.164 199 A CA 0.977 53.044 52.037 0.050 0.000 0.643 199 A CB -0.086 18.938 19.000 0.041 0.000 0.806 199 A HN 0.049 nan 8.150 nan 0.000 0.451 200 R N -0.418 120.077 120.500 -0.010 0.000 2.531 200 R HA 0.491 4.830 4.340 -0.002 0.000 0.273 200 R C 0.285 176.565 176.300 -0.033 0.000 1.070 200 R CA 0.141 56.230 56.100 -0.018 0.000 1.112 200 R CB -0.200 30.084 30.300 -0.027 0.000 1.049 200 R HN 0.237 nan 8.270 nan 0.000 0.508 201 A N 1.600 124.393 122.820 -0.044 0.000 2.553 201 A HA 0.196 4.516 4.320 -0.002 0.000 0.258 201 A C 1.361 178.868 177.584 -0.128 0.000 1.069 201 A CA 0.713 52.703 52.037 -0.077 0.000 0.767 201 A CB -0.103 18.856 19.000 -0.069 0.000 0.997 201 A HN 0.838 nan 8.150 nan 0.000 0.512 202 A N 2.989 125.686 122.820 -0.206 0.000 1.969 202 A HA 0.211 4.530 4.320 -0.002 0.000 0.218 202 A C 1.985 179.306 177.584 -0.439 0.000 1.169 202 A CA 1.837 53.689 52.037 -0.308 0.000 0.635 202 A CB -0.291 18.455 19.000 -0.424 0.000 0.810 202 A HN 1.743 nan 8.150 nan 0.000 0.445 203 A N -1.125 121.410 122.820 -0.475 0.000 2.387 203 A HA 0.316 4.636 4.320 -0.002 0.000 0.234 203 A C 0.938 178.444 177.584 -0.130 0.000 1.253 203 A CA 0.191 52.001 52.037 -0.378 0.000 0.894 203 A CB 0.129 18.897 19.000 -0.387 0.000 0.963 203 A HN 0.282 nan 8.150 nan 0.000 0.508 204 E N -0.081 120.054 120.200 -0.107 0.000 2.660 204 E HA 0.179 4.528 4.350 -0.002 0.000 0.216 204 E C -1.027 175.552 176.600 -0.034 0.000 0.986 204 E CA 0.009 56.377 56.400 -0.054 0.000 1.037 204 E CB 0.116 29.785 29.700 -0.052 0.000 1.041 204 E HN 0.658 nan 8.360 nan 0.000 0.480 205 N N 0.042 118.723 118.700 -0.032 0.000 2.331 205 N HA 0.384 5.123 4.740 -0.002 0.000 0.280 205 N C -0.980 174.531 175.510 0.002 0.000 1.155 205 N CA -0.557 52.483 53.050 -0.017 0.000 0.822 205 N CB 2.245 40.717 38.487 -0.025 0.000 1.619 205 N HN -0.135 nan 8.380 nan 0.000 0.476 206 I N 2.146 122.719 120.570 0.005 0.000 2.396 206 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 206 I C -0.432 175.687 176.117 0.003 0.000 1.056 206 I CA 0.101 61.407 61.300 0.010 0.000 1.365 206 I CB 0.238 38.242 38.000 0.008 0.000 1.407 206 I HN 0.338 nan 8.210 nan 0.000 0.509 207 I N 9.007 129.581 120.570 0.006 0.000 2.437 207 I HA 0.295 4.464 4.170 -0.002 0.000 0.279 207 I C -2.322 173.792 176.117 -0.004 0.000 1.028 207 I CA -2.082 59.216 61.300 -0.004 0.000 1.142 207 I CB 1.312 39.307 38.000 -0.008 0.000 1.266 207 I HN 0.256 nan 8.210 nan 0.000 0.461 208 P HA 0.068 nan 4.420 nan 0.000 0.265 208 P C -0.786 176.505 177.300 -0.015 0.000 1.193 208 P CA 0.171 63.265 63.100 -0.009 0.000 0.765 208 P CB 0.578 32.272 31.700 -0.011 0.000 0.823 209 N N -0.034 118.660 118.700 -0.010 0.000 2.708 209 N HA 0.258 4.997 4.740 -0.002 0.000 0.257 209 N C -0.998 174.507 175.510 -0.009 0.000 1.373 209 N CA -0.456 52.584 53.050 -0.016 0.000 0.843 209 N CB 1.893 40.368 38.487 -0.019 0.000 1.503 209 N HN 0.378 nan 8.380 nan 0.000 0.504 210 S N -0.281 115.412 115.700 -0.012 0.000 2.632 210 S HA 0.603 5.072 4.470 -0.002 0.000 0.271 210 S C -0.070 174.530 174.600 -0.000 0.000 1.260 210 S CA -0.234 57.962 58.200 -0.006 0.000 1.010 210 S CB 1.850 65.046 63.200 -0.008 0.000 0.965 210 S HN 0.533 nan 8.310 nan 0.000 0.534 211 T N -0.509 114.047 114.554 0.003 0.000 2.932 211 T HA 0.592 4.941 4.350 -0.002 0.000 0.318 211 T C 0.575 175.277 174.700 0.003 0.000 1.265 211 T CA -0.112 61.991 62.100 0.006 0.000 1.036 211 T CB 1.103 69.980 68.868 0.015 0.000 1.209 211 T HN 0.921 nan 8.240 nan 0.000 0.484 212 G N 0.939 109.741 108.800 0.003 0.000 3.126 212 G HA2 0.420 4.379 3.960 -0.002 0.000 0.224 212 G HA3 0.420 4.379 3.960 -0.002 0.000 0.224 212 G C 1.518 176.419 174.900 0.001 0.000 1.142 212 G CA 0.695 45.797 45.100 0.003 0.000 0.759 212 G HN 0.975 nan 8.290 nan 0.000 0.550 213 A N 1.243 124.062 122.820 -0.001 0.000 1.917 213 A HA 0.157 4.476 4.320 -0.002 0.000 0.219 213 A C 2.683 180.259 177.584 -0.013 0.000 1.182 213 A CA 2.404 54.436 52.037 -0.009 0.000 0.633 213 A CB -0.525 18.463 19.000 -0.020 0.000 0.819 213 A HN 0.667 nan 8.150 nan 0.000 0.448 214 A N -0.828 121.986 122.820 -0.011 0.000 1.878 214 A HA 0.018 4.337 4.320 -0.002 0.000 0.213 214 A C 2.085 179.664 177.584 -0.008 0.000 1.192 214 A CA 1.503 53.533 52.037 -0.011 0.000 0.619 214 A CB -0.335 18.659 19.000 -0.009 0.000 0.837 214 A HN 0.471 nan 8.150 nan 0.000 0.446 215 K N -0.260 120.137 120.400 -0.004 0.000 2.097 215 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 215 K C 1.522 178.121 176.600 -0.001 0.000 1.049 215 K CA 1.267 57.553 56.287 -0.002 0.000 0.933 215 K CB -0.182 32.318 32.500 -0.000 0.000 0.717 215 K HN 0.410 nan 8.250 nan 0.000 0.442 216 A N 0.310 123.129 122.820 -0.001 0.000 2.460 216 A HA 0.108 4.428 4.320 -0.002 0.000 0.258 216 A C 1.454 179.038 177.584 -0.001 0.000 1.300 216 A CA -0.210 51.828 52.037 0.002 0.000 0.913 216 A CB -0.181 18.823 19.000 0.007 0.000 1.031 216 A HN 0.213 nan 8.150 nan 0.000 0.512 217 I N 0.476 121.042 120.570 -0.007 0.000 2.335 217 I HA -0.162 4.007 4.170 -0.002 0.000 0.251 217 I C 2.187 178.297 176.117 -0.012 0.000 1.129 217 I CA 1.676 62.968 61.300 -0.013 0.000 1.402 217 I CB -0.403 37.586 38.000 -0.019 0.000 1.069 217 I HN 0.276 nan 8.210 nan 0.000 0.424 218 G N 0.041 108.835 108.800 -0.009 0.000 2.479 218 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 218 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 218 G C 1.741 176.637 174.900 -0.007 0.000 1.115 218 G CA 0.759 45.853 45.100 -0.009 0.000 0.757 218 G HN 0.422 nan 8.290 nan 0.000 0.560 219 K N -0.417 119.982 120.400 -0.002 0.000 2.209 219 K HA 0.026 4.345 4.320 -0.002 0.000 0.204 219 K C 2.359 178.959 176.600 -0.001 0.000 1.048 219 K CA 1.239 57.528 56.287 0.003 0.000 0.940 219 K CB 0.018 32.525 32.500 0.013 0.000 0.729 219 K HN 0.349 nan 8.250 nan 0.000 0.451 220 V N -0.341 119.568 119.914 -0.008 0.000 3.307 220 V HA 0.233 4.353 4.120 -0.002 0.000 0.244 220 V C 0.358 176.431 176.094 -0.034 0.000 1.196 220 V CA 0.013 62.302 62.300 -0.018 0.000 1.132 220 V CB 0.458 32.272 31.823 -0.014 0.000 0.875 220 V HN 0.189 nan 8.190 nan 0.000 0.468 221 I N 0.326 120.877 120.570 -0.032 0.000 2.537 221 I HA 0.557 4.726 4.170 -0.002 0.000 0.276 221 I C -2.113 173.987 176.117 -0.027 0.000 1.063 221 I CA -2.079 59.198 61.300 -0.037 0.000 1.144 221 I CB 2.070 40.041 38.000 -0.047 0.000 1.252 221 I HN -0.033 nan 8.210 nan 0.000 0.480 222 P HA -0.163 nan 4.420 nan 0.000 0.216 222 P C 0.863 178.152 177.300 -0.017 0.000 1.150 222 P CA 1.506 64.595 63.100 -0.018 0.000 0.843 222 P CB 0.250 31.939 31.700 -0.019 0.000 0.787 223 E N -0.292 119.896 120.200 -0.021 0.000 2.209 223 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 223 E C 1.641 178.233 176.600 -0.013 0.000 0.993 223 E CA 1.019 57.408 56.400 -0.018 0.000 0.819 223 E CB -0.904 28.784 29.700 -0.021 0.000 0.745 223 E HN 0.475 nan 8.360 nan 0.000 0.477 224 I N -1.758 118.804 120.570 -0.014 0.000 3.927 224 I HA 0.251 4.420 4.170 -0.002 0.000 0.332 224 I C -0.064 176.048 176.117 -0.008 0.000 1.485 224 I CA -0.678 60.616 61.300 -0.009 0.000 1.131 224 I CB 0.193 38.187 38.000 -0.010 0.000 1.092 224 I HN -0.263 nan 8.210 nan 0.000 0.410 225 D N 2.293 122.688 120.400 -0.009 0.000 2.493 225 D HA 0.248 4.887 4.640 -0.002 0.000 0.240 225 D C 1.584 177.881 176.300 -0.004 0.000 1.142 225 D CA 1.968 55.964 54.000 -0.006 0.000 0.872 225 D CB 0.722 41.518 40.800 -0.006 0.000 1.173 225 D HN 0.570 nan 8.370 nan 0.000 0.467 226 G N 3.639 112.437 108.800 -0.003 0.000 2.189 226 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.267 226 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.267 226 G C 1.069 175.968 174.900 -0.002 0.000 0.975 226 G CA 0.714 45.813 45.100 -0.002 0.000 0.644 226 G HN 0.604 nan 8.290 nan 0.000 0.537 227 K N -0.693 119.706 120.400 -0.002 0.000 2.426 227 K HA 0.396 4.715 4.320 -0.002 0.000 0.193 227 K C 0.817 177.416 176.600 -0.002 0.000 1.028 227 K CA 0.318 56.604 56.287 -0.001 0.000 1.047 227 K CB 0.310 32.810 32.500 0.000 0.000 0.821 227 K HN 0.399 nan 8.250 nan 0.000 0.513 228 L N 0.552 121.773 121.223 -0.003 0.000 2.381 228 L HA 0.399 4.739 4.340 -0.002 0.000 0.268 228 L C -0.768 176.099 176.870 -0.005 0.000 0.997 228 L CA -0.901 53.936 54.840 -0.005 0.000 0.818 228 L CB 1.834 43.889 42.059 -0.007 0.000 1.310 228 L HN -0.086 nan 8.230 nan 0.000 0.416 229 D N 0.119 120.516 120.400 -0.005 0.000 2.610 229 D HA 0.843 5.482 4.640 -0.002 0.000 0.271 229 D C -0.578 175.719 176.300 -0.005 0.000 1.174 229 D CA 0.211 54.208 54.000 -0.004 0.000 0.949 229 D CB 2.900 43.698 40.800 -0.003 0.000 1.430 229 D HN 0.725 nan 8.370 nan 0.000 0.467 230 G N -1.476 107.321 108.800 -0.004 0.000 2.369 230 G HA2 0.521 4.480 3.960 -0.002 0.000 0.293 230 G HA3 0.521 4.480 3.960 -0.002 0.000 0.293 230 G C -0.788 174.112 174.900 -0.001 0.000 1.301 230 G CA 0.016 45.114 45.100 -0.004 0.000 0.913 230 G HN 0.748 nan 8.290 nan 0.000 0.540 231 G N -1.553 107.247 108.800 0.000 0.000 2.870 231 G HA2 1.049 5.008 3.960 -0.002 0.000 0.299 231 G HA3 1.049 5.008 3.960 -0.002 0.000 0.299 231 G C -0.659 174.246 174.900 0.009 0.000 1.324 231 G CA 0.458 45.560 45.100 0.003 0.000 0.808 231 G HN 2.090 nan 8.290 nan 0.000 0.535 232 A N -0.791 122.035 122.820 0.011 0.000 2.423 232 A HA 0.820 5.139 4.320 -0.002 0.000 0.304 232 A C -1.102 176.488 177.584 0.010 0.000 1.104 232 A CA -0.577 51.471 52.037 0.018 0.000 0.757 232 A CB 1.994 21.011 19.000 0.028 0.000 1.313 232 A HN 0.368 nan 8.150 nan 0.000 0.423 233 Q N 1.742 121.549 119.800 0.012 0.000 2.339 233 Q HA 0.321 4.660 4.340 -0.002 0.000 0.268 233 Q C -0.931 175.081 176.000 0.021 0.000 1.027 233 Q CA -0.424 55.386 55.803 0.011 0.000 0.759 233 Q CB 1.840 30.581 28.738 0.005 0.000 1.244 233 Q HN 0.698 nan 8.270 nan 0.000 0.464 234 R N 1.254 121.771 120.500 0.028 0.000 2.308 234 R HA 0.520 4.859 4.340 -0.002 0.000 0.305 234 R C 0.392 176.733 176.300 0.068 0.000 1.053 234 R CA -0.334 55.798 56.100 0.053 0.000 0.957 234 R CB 0.774 31.113 30.300 0.064 0.000 1.022 234 R HN 0.443 nan 8.270 nan 0.000 0.461 235 V N -0.189 119.782 119.914 0.095 0.000 3.102 235 V HA 0.510 4.629 4.120 -0.002 0.000 0.312 235 V C -2.578 173.637 176.094 0.202 0.000 1.135 235 V CA -2.720 59.642 62.300 0.103 0.000 1.022 235 V CB 2.442 34.304 31.823 0.066 0.000 1.056 235 V HN 0.455 nan 8.190 nan 0.000 0.436 236 P HA 0.242 nan 4.420 nan 0.000 0.225 236 P C -0.278 177.179 177.300 0.262 0.000 1.768 236 P CA 0.212 63.490 63.100 0.297 0.000 0.943 236 P CB -0.307 31.471 31.700 0.129 0.000 1.936 237 V N -2.879 117.129 119.914 0.156 0.000 2.667 237 V HA 0.780 4.899 4.120 -0.002 0.000 0.308 237 V C 1.073 176.977 176.094 -0.315 0.000 1.048 237 V CA -0.742 61.558 62.300 -0.000 0.000 0.928 237 V CB 1.654 33.464 31.823 -0.022 0.000 1.004 237 V HN 0.031 nan 8.190 nan 0.000 0.444 238 A N 2.443 125.047 122.820 -0.360 0.000 2.123 238 A HA 0.440 4.759 4.320 -0.002 0.000 0.214 238 A C 1.106 178.419 177.584 -0.451 0.000 1.152 238 A CA 1.255 52.884 52.037 -0.680 0.000 0.728 238 A CB -0.166 18.659 19.000 -0.292 0.000 0.814 238 A HN 1.233 nan 8.150 nan 0.000 0.464 239 T N -2.268 112.125 114.554 -0.268 0.000 2.893 239 T HA 0.520 4.870 4.350 -0.002 0.000 0.337 239 T C -0.828 173.793 174.700 -0.132 0.000 1.587 239 T CA 0.661 62.649 62.100 -0.188 0.000 1.066 239 T CB 1.071 69.862 68.868 -0.129 0.000 1.414 239 T HN 1.902 nan 8.240 nan 0.000 0.488 240 G N 2.085 110.807 108.800 -0.130 0.000 3.367 240 G HA2 0.302 4.261 3.960 -0.002 0.000 0.686 240 G HA3 0.302 4.261 3.960 -0.002 0.000 0.686 240 G C -0.719 174.111 174.900 -0.116 0.000 1.146 240 G CA -0.153 44.890 45.100 -0.094 0.000 0.913 240 G HN 0.925 nan 8.290 nan 0.000 0.554 241 S N 0.134 115.696 115.700 -0.231 0.000 2.627 241 S HA 0.865 5.334 4.470 -0.002 0.000 0.283 241 S C -0.919 173.558 174.600 -0.204 0.000 1.127 241 S CA -0.800 57.172 58.200 -0.379 0.000 0.863 241 S CB 2.149 64.752 63.200 -0.995 0.000 1.121 241 S HN 1.653 nan 8.310 nan 0.000 0.479 242 L N 1.488 122.626 121.223 -0.143 0.000 2.410 242 L HA 0.650 4.989 4.340 -0.002 0.000 0.270 242 L C -0.956 175.914 176.870 0.000 0.000 0.983 242 L CA 0.158 54.875 54.840 -0.205 0.000 0.822 242 L CB 1.999 43.692 42.059 -0.610 0.000 1.285 242 L HN 0.651 nan 8.230 nan 0.000 0.409 243 T N 4.023 118.618 114.554 0.069 0.000 2.743 243 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 243 T C -0.583 174.065 174.700 -0.086 0.000 0.972 243 T CA -0.352 61.772 62.100 0.039 0.000 0.967 243 T CB 0.586 69.479 68.868 0.042 0.000 0.926 243 T HN 0.544 nan 8.240 nan 0.000 0.459 244 E N 2.384 122.535 120.200 -0.083 0.000 2.156 244 E HA 0.448 4.798 4.350 -0.002 0.000 0.279 244 E C -1.070 175.501 176.600 -0.049 0.000 0.965 244 E CA -0.838 55.506 56.400 -0.094 0.000 0.789 244 E CB 1.800 31.441 29.700 -0.098 0.000 1.098 244 E HN 0.238 nan 8.360 nan 0.000 0.397 245 L N 2.788 123.989 121.223 -0.036 0.000 2.343 245 L HA 0.330 4.669 4.340 -0.002 0.000 0.278 245 L C -0.949 175.915 176.870 -0.011 0.000 0.996 245 L CA -0.146 54.687 54.840 -0.013 0.000 0.831 245 L CB 1.965 44.030 42.059 0.010 0.000 1.232 245 L HN 0.336 nan 8.230 nan 0.000 0.413 246 T N 5.105 119.651 114.554 -0.014 0.000 2.770 246 T HA 0.628 4.977 4.350 -0.002 0.000 0.297 246 T C -0.460 174.234 174.700 -0.011 0.000 0.997 246 T CA -0.388 61.703 62.100 -0.015 0.000 0.949 246 T CB 0.912 69.769 68.868 -0.018 0.000 0.941 246 T HN 0.491 nan 8.240 nan 0.000 0.457 247 V N 1.283 121.190 119.914 -0.012 0.000 2.864 247 V HA 0.836 4.955 4.120 -0.002 0.000 0.314 247 V C -0.383 175.703 176.094 -0.014 0.000 1.073 247 V CA -1.025 61.270 62.300 -0.009 0.000 0.956 247 V CB 1.855 33.677 31.823 -0.002 0.000 1.023 247 V HN 0.498 nan 8.190 nan 0.000 0.435 248 V N 4.642 124.551 119.914 -0.007 0.000 2.407 248 V HA 0.471 4.590 4.120 -0.002 0.000 0.278 248 V C 0.145 176.241 176.094 0.003 0.000 1.037 248 V CA -0.297 61.999 62.300 -0.006 0.000 0.900 248 V CB 0.975 32.797 31.823 -0.002 0.000 0.983 248 V HN 0.774 nan 8.190 nan 0.000 0.459 249 L N 3.265 124.488 121.223 0.001 0.000 2.352 249 L HA 0.486 4.825 4.340 -0.002 0.000 0.269 249 L C 1.392 178.288 176.870 0.043 0.000 1.034 249 L CA -0.515 54.344 54.840 0.031 0.000 0.806 249 L CB 1.428 43.497 42.059 0.018 0.000 1.244 249 L HN 0.594 nan 8.230 nan 0.000 0.447 250 E N 0.649 120.888 120.200 0.066 0.000 2.051 250 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 250 E C -0.036 176.600 176.600 0.060 0.000 0.991 250 E CA 1.187 57.620 56.400 0.054 0.000 0.799 250 E CB 0.161 29.891 29.700 0.050 0.000 0.748 250 E HN 0.418 nan 8.360 nan 0.000 0.449 251 K N 0.840 121.300 120.400 0.100 0.000 2.270 251 K HA 0.080 4.399 4.320 -0.002 0.000 0.276 251 K C 0.477 177.115 176.600 0.064 0.000 1.023 251 K CA 0.076 56.424 56.287 0.102 0.000 0.955 251 K CB 1.076 33.687 32.500 0.185 0.000 0.975 251 K HN -0.080 nan 8.250 nan 0.000 0.471 252 Q N 0.595 120.422 119.800 0.045 0.000 2.164 252 Q HA 0.059 4.398 4.340 -0.002 0.000 0.226 252 Q C -0.565 175.444 176.000 0.015 0.000 0.813 252 Q CA 0.347 56.161 55.803 0.019 0.000 0.978 252 Q CB 0.781 29.528 28.738 0.015 0.000 1.149 252 Q HN 0.455 nan 8.270 nan 0.000 0.489 253 D N 0.358 120.776 120.400 0.031 0.000 2.722 253 D HA 0.075 4.714 4.640 -0.002 0.000 0.239 253 D C -0.383 175.935 176.300 0.030 0.000 1.249 253 D CA 0.031 54.047 54.000 0.027 0.000 0.830 253 D CB 0.513 41.332 40.800 0.032 0.000 1.025 253 D HN 0.156 nan 8.370 nan 0.000 0.486 254 V N -0.321 119.595 119.914 0.003 0.000 2.732 254 V HA 0.710 4.829 4.120 -0.002 0.000 0.297 254 V C 0.262 176.327 176.094 -0.047 0.000 1.060 254 V CA -0.254 62.027 62.300 -0.032 0.000 1.038 254 V CB 1.485 33.181 31.823 -0.212 0.000 1.003 254 V HN 0.175 nan 8.190 nan 0.000 0.481 255 T N 1.305 115.841 114.554 -0.030 0.000 2.930 255 T HA 0.540 4.889 4.350 -0.002 0.000 0.290 255 T C 0.842 175.531 174.700 -0.017 0.000 1.052 255 T CA -0.072 62.020 62.100 -0.013 0.000 1.017 255 T CB 1.409 70.288 68.868 0.018 0.000 1.137 255 T HN 0.573 nan 8.240 nan 0.000 0.511 256 V N 0.909 120.825 119.914 0.004 0.000 2.250 256 V HA -0.191 3.928 4.120 -0.002 0.000 0.250 256 V C 2.739 178.873 176.094 0.067 0.000 1.060 256 V CA 2.432 64.751 62.300 0.032 0.000 1.030 256 V CB -0.834 31.012 31.823 0.039 0.000 0.643 256 V HN 1.044 nan 8.190 nan 0.000 0.445 257 E N -1.052 119.186 120.200 0.064 0.000 2.208 257 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 257 E C 2.314 178.966 176.600 0.086 0.000 0.988 257 E CA 0.554 57.003 56.400 0.082 0.000 0.828 257 E CB -0.026 29.715 29.700 0.067 0.000 0.763 257 E HN 0.637 nan 8.360 nan 0.000 0.478 258 Q N -0.388 119.466 119.800 0.090 0.000 2.096 258 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 258 Q C 2.167 178.300 176.000 0.222 0.000 0.982 258 Q CA 1.631 57.527 55.803 0.156 0.000 0.850 258 Q CB 0.059 28.925 28.738 0.213 0.000 0.901 258 Q HN 0.195 nan 8.270 nan 0.000 0.422 259 V N 1.363 121.350 119.914 0.122 0.000 2.270 259 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 259 V C 1.736 177.882 176.094 0.086 0.000 1.043 259 V CA 1.773 64.124 62.300 0.085 0.000 1.014 259 V CB -0.565 31.228 31.823 -0.050 0.000 0.645 259 V HN 0.394 nan 8.190 nan 0.000 0.447 260 N N 0.023 118.805 118.700 0.137 0.000 2.104 260 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 260 N C 1.838 177.367 175.510 0.031 0.000 1.024 260 N CA 1.215 54.390 53.050 0.208 0.000 0.853 260 N CB -0.348 38.344 38.487 0.341 0.000 1.008 260 N HN 0.446 nan 8.380 nan 0.000 0.424 261 E N 0.837 121.037 120.200 0.000 0.000 2.110 261 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 261 E C 1.860 178.383 176.600 -0.127 0.000 0.988 261 E CA 0.785 57.127 56.400 -0.097 0.000 0.804 261 E CB -0.253 29.427 29.700 -0.033 0.000 0.745 261 E HN 0.342 nan 8.360 nan 0.000 0.458 262 A N 1.049 123.846 122.820 -0.039 0.000 1.933 262 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 262 A C 2.190 179.712 177.584 -0.103 0.000 1.175 262 A CA 1.385 53.396 52.037 -0.042 0.000 0.628 262 A CB -0.304 18.749 19.000 0.089 0.000 0.814 262 A HN 0.122 nan 8.150 nan 0.000 0.444 263 M N -0.371 119.109 119.600 -0.201 0.000 2.099 263 M HA -0.101 4.378 4.480 -0.002 0.000 0.262 263 M C 2.148 178.227 176.300 -0.369 0.000 1.067 263 M CA 1.947 57.062 55.300 -0.309 0.000 1.124 263 M CB -1.241 30.839 32.600 -0.866 0.000 1.353 263 M HN 0.541 nan 8.290 nan 0.000 0.410 264 K N 0.812 120.839 120.400 -0.620 0.000 2.074 264 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 264 K C 1.517 177.871 176.600 -0.411 0.000 1.048 264 K CA 1.839 57.597 56.287 -0.880 0.000 0.926 264 K CB -0.165 31.578 32.500 -1.262 0.000 0.713 264 K HN 0.461 nan 8.250 nan 0.000 0.444 265 N N -0.456 118.082 118.700 -0.270 0.000 2.381 265 N HA -0.103 4.636 4.740 -0.002 0.000 0.182 265 N C 1.198 176.655 175.510 -0.088 0.000 1.025 265 N CA 0.615 53.573 53.050 -0.152 0.000 0.888 265 N CB 0.034 38.450 38.487 -0.117 0.000 0.965 265 N HN 0.223 nan 8.380 nan 0.000 0.438 266 A N 0.792 123.576 122.820 -0.059 0.000 2.308 266 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 266 A C 0.785 178.444 177.584 0.124 0.000 1.216 266 A CA -0.375 51.701 52.037 0.065 0.000 0.864 266 A CB -0.027 19.071 19.000 0.164 0.000 0.902 266 A HN 0.242 nan 8.150 nan 0.000 0.499 267 S N 1.373 117.043 115.700 -0.049 0.000 2.576 267 S HA 0.467 4.936 4.470 -0.002 0.000 0.276 267 S C -0.081 174.550 174.600 0.052 0.000 1.339 267 S CA 0.050 58.199 58.200 -0.086 0.000 1.039 267 S CB 0.632 63.704 63.200 -0.214 0.000 0.902 267 S HN 0.757 nan 8.310 nan 0.000 0.516 268 N N -0.022 118.759 118.700 0.134 0.000 3.449 268 N HA 0.176 4.915 4.740 -0.002 0.000 0.312 268 N C 0.078 175.763 175.510 0.292 0.000 1.557 268 N CA -0.551 52.610 53.050 0.185 0.000 0.864 268 N CB -0.199 38.394 38.487 0.177 0.000 1.799 268 N HN 0.517 nan 8.380 nan 0.000 0.554 269 E N -0.385 119.970 120.200 0.258 0.000 2.171 269 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 269 E C 0.632 177.444 176.600 0.355 0.000 0.997 269 E CA 1.992 58.544 56.400 0.253 0.000 0.810 269 E CB -0.285 29.501 29.700 0.143 0.000 0.738 269 E HN 0.471 nan 8.360 nan 0.000 0.467 270 S N -0.601 115.327 115.700 0.381 0.000 2.492 270 S HA 0.135 4.604 4.470 -0.002 0.000 0.218 270 S C -0.224 174.674 174.600 0.497 0.000 1.016 270 S CA -0.262 58.173 58.200 0.392 0.000 0.916 270 S CB 0.254 63.654 63.200 0.334 0.000 0.791 270 S HN 0.223 nan 8.310 nan 0.000 0.513 271 F N 2.614 122.705 119.950 0.234 0.000 2.646 271 F HA 0.662 5.187 4.527 -0.002 0.000 0.364 271 F C 0.232 175.975 175.800 -0.095 0.000 1.137 271 F CA -1.691 56.367 58.000 0.096 0.000 1.085 271 F CB 0.279 39.326 39.000 0.079 0.000 1.331 271 F HN 0.013 nan 8.300 nan 0.000 0.472 272 G N 3.637 112.087 108.800 -0.582 0.000 2.504 272 G HA2 0.337 4.296 3.960 -0.002 0.000 0.288 272 G HA3 0.337 4.296 3.960 -0.002 0.000 0.288 272 G C -2.220 172.333 174.900 -0.579 0.000 1.182 272 G CA -0.337 44.079 45.100 -1.139 0.000 0.894 272 G HN 0.616 nan 8.290 nan 0.000 0.521 273 Y N -0.421 119.592 120.300 -0.478 0.000 2.442 273 Y HA 0.624 5.173 4.550 -0.001 0.000 0.344 273 Y C -0.297 175.549 175.900 -0.090 0.000 0.976 273 Y CA -0.751 57.215 58.100 -0.224 0.000 1.040 273 Y CB 2.566 40.895 38.460 -0.219 0.000 1.228 273 Y HN 0.718 nan 8.280 nan 0.000 0.451 274 T N 4.134 118.343 114.554 -0.576 0.000 2.916 274 T HA 0.343 4.692 4.350 -0.002 0.000 0.305 274 T C -0.426 173.975 174.700 -0.498 0.000 1.119 274 T CA -0.475 61.393 62.100 -0.387 0.000 1.008 274 T CB 1.504 70.277 68.868 -0.159 0.000 1.129 274 T HN 0.865 nan 8.240 nan 0.000 0.480 275 E N 1.555 121.598 120.200 -0.262 0.000 2.538 275 E HA 0.168 4.517 4.350 -0.002 0.000 0.207 275 E C -0.699 175.864 176.600 -0.063 0.000 1.002 275 E CA -0.310 56.007 56.400 -0.139 0.000 0.952 275 E CB 0.503 30.187 29.700 -0.027 0.000 1.031 275 E HN 0.522 nan 8.360 nan 0.000 0.476 276 D N 1.609 121.970 120.400 -0.064 0.000 2.255 276 D HA 0.052 4.691 4.640 -0.002 0.000 0.249 276 D C -0.041 176.238 176.300 -0.034 0.000 1.078 276 D CA -0.041 53.934 54.000 -0.042 0.000 0.896 276 D CB 0.966 41.737 40.800 -0.047 0.000 1.194 276 D HN -0.012 nan 8.370 nan 0.000 0.429 277 E N 1.644 121.831 120.200 -0.021 0.000 2.222 277 E HA 0.110 4.459 4.350 -0.002 0.000 0.312 277 E C 0.360 176.945 176.600 -0.025 0.000 1.263 277 E CA -0.115 56.285 56.400 -0.000 0.000 1.356 277 E CB -0.356 29.346 29.700 0.005 0.000 1.180 277 E HN 0.432 nan 8.360 nan 0.000 0.494 278 I N -1.648 118.881 120.570 -0.068 0.000 2.970 278 I HA 0.464 4.633 4.170 -0.002 0.000 0.310 278 I C 0.421 176.377 176.117 -0.269 0.000 1.010 278 I CA -0.995 60.179 61.300 -0.211 0.000 1.228 278 I CB 0.877 38.655 38.000 -0.371 0.000 1.433 278 I HN -0.071 nan 8.210 nan 0.000 0.573 279 V N -0.160 119.500 119.914 -0.425 0.000 3.156 279 V HA 0.465 4.584 4.120 -0.002 0.000 0.311 279 V C 1.103 176.758 176.094 -0.731 0.000 1.208 279 V CA 0.066 62.119 62.300 -0.411 0.000 1.063 279 V CB 0.981 32.731 31.823 -0.122 0.000 1.098 279 V HN 1.009 nan 8.190 nan 0.000 0.452 280 S N 0.604 116.040 115.700 -0.441 0.000 2.370 280 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 280 S C 2.045 176.490 174.600 -0.259 0.000 1.033 280 S CA 2.011 60.016 58.200 -0.326 0.000 1.011 280 S CB -1.228 62.003 63.200 0.052 0.000 0.852 280 S HN 1.965 nan 8.310 nan 0.000 0.457 281 S N 2.254 117.845 115.700 -0.181 0.000 2.423 281 S HA -0.208 4.262 4.470 -0.002 0.000 0.238 281 S C 1.257 175.761 174.600 -0.160 0.000 1.028 281 S CA 1.498 59.616 58.200 -0.136 0.000 1.000 281 S CB -0.846 62.293 63.200 -0.101 0.000 0.797 281 S HN 0.539 nan 8.310 nan 0.000 0.487 282 D N 1.055 121.308 120.400 -0.245 0.000 2.363 282 D HA 0.053 4.692 4.640 -0.002 0.000 0.220 282 D C 1.755 177.934 176.300 -0.201 0.000 0.994 282 D CA 1.030 54.896 54.000 -0.224 0.000 0.890 282 D CB 0.389 41.016 40.800 -0.289 0.000 0.906 282 D HN 0.627 nan 8.370 nan 0.000 0.530 283 V N -2.469 117.318 119.914 -0.211 0.000 3.578 283 V HA 0.184 4.303 4.120 -0.002 0.000 0.290 283 V C 0.742 176.814 176.094 -0.036 0.000 1.376 283 V CA -0.337 61.903 62.300 -0.100 0.000 1.083 283 V CB 0.012 31.796 31.823 -0.065 0.000 0.911 283 V HN -0.247 nan 8.190 nan 0.000 0.433 284 V N 3.224 123.102 119.914 -0.060 0.000 2.509 284 V HA 0.489 4.608 4.120 -0.002 0.000 0.297 284 V C 1.718 177.802 176.094 -0.017 0.000 1.014 284 V CA 1.596 63.875 62.300 -0.036 0.000 1.127 284 V CB -0.331 31.463 31.823 -0.049 0.000 0.925 284 V HN 0.981 nan 8.190 nan 0.000 0.480 285 G N 4.044 112.846 108.800 0.003 0.000 2.175 285 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 285 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 285 G C 0.179 175.083 174.900 0.005 0.000 0.982 285 G CA 0.236 45.339 45.100 0.004 0.000 0.641 285 G HN 0.918 nan 8.290 nan 0.000 0.527 286 M N 0.438 120.051 119.600 0.023 0.000 2.228 286 M HA 0.650 5.129 4.480 -0.002 0.000 0.326 286 M C 1.301 177.611 176.300 0.016 0.000 1.122 286 M CA 0.883 56.196 55.300 0.021 0.000 1.161 286 M CB 1.052 33.706 32.600 0.091 0.000 1.437 286 M HN 0.414 nan 8.290 nan 0.000 0.465 287 T N -1.957 112.547 114.554 -0.083 0.000 3.044 287 T HA 0.288 4.637 4.350 -0.002 0.000 0.260 287 T C -0.115 174.552 174.700 -0.054 0.000 1.019 287 T CA -0.366 61.686 62.100 -0.081 0.000 0.921 287 T CB -0.609 68.181 68.868 -0.131 0.000 1.053 287 T HN 0.657 nan 8.240 nan 0.000 0.533 288 Y N 1.415 121.776 120.300 0.102 0.000 2.425 288 Y HA 0.442 4.992 4.550 -0.001 0.000 0.331 288 Y C 2.009 178.014 175.900 0.176 0.000 1.157 288 Y CA -0.376 57.812 58.100 0.148 0.000 1.372 288 Y CB 0.687 39.253 38.460 0.177 0.000 1.253 288 Y HN 0.181 nan 8.280 nan 0.000 0.536 289 G N 1.165 110.175 108.800 0.351 0.000 2.448 289 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.219 289 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.219 289 G C 0.254 175.335 174.900 0.301 0.000 1.127 289 G CA 0.949 46.210 45.100 0.269 0.000 0.766 289 G HN 0.466 nan 8.290 nan 0.000 0.552 290 S N -1.394 114.541 115.700 0.392 0.000 2.543 290 S HA 0.500 4.969 4.470 -0.002 0.000 0.273 290 S C -2.038 172.828 174.600 0.442 0.000 1.152 290 S CA -0.705 57.740 58.200 0.408 0.000 0.910 290 S CB 1.506 64.920 63.200 0.356 0.000 1.105 290 S HN 0.265 nan 8.310 nan 0.000 0.465 291 L N 5.421 126.875 121.223 0.384 0.000 2.353 291 L HA 0.625 4.964 4.340 -0.002 0.000 0.270 291 L C -0.963 176.065 176.870 0.263 0.000 1.003 291 L CA -0.486 54.490 54.840 0.228 0.000 0.862 291 L CB 0.532 42.732 42.059 0.235 0.000 1.221 291 L HN 0.713 nan 8.230 nan 0.000 0.430 292 F N 4.158 124.135 119.950 0.045 0.000 2.538 292 F HA 0.223 4.750 4.527 -0.001 0.000 0.371 292 F C 0.487 176.254 175.800 -0.055 0.000 1.087 292 F CA 0.269 58.304 58.000 0.059 0.000 1.250 292 F CB 0.495 39.514 39.000 0.032 0.000 1.110 292 F HN 0.564 nan 8.300 nan 0.000 0.570 293 D N 5.627 125.639 120.400 -0.648 0.000 2.477 293 D HA 0.287 4.927 4.640 -0.002 0.000 0.239 293 D C 0.841 176.839 176.300 -0.503 0.000 1.102 293 D CA 0.062 53.836 54.000 -0.377 0.000 0.901 293 D CB 1.182 41.919 40.800 -0.104 0.000 1.026 293 D HN 0.695 nan 8.370 nan 0.000 0.515 294 A N 2.643 125.292 122.820 -0.285 0.000 2.042 294 A HA -0.227 4.092 4.320 -0.002 0.000 0.222 294 A C 2.049 179.612 177.584 -0.034 0.000 1.167 294 A CA 2.312 54.345 52.037 -0.005 0.000 0.649 294 A CB -0.797 18.212 19.000 0.015 0.000 0.809 294 A HN 0.614 nan 8.150 nan 0.000 0.457 295 T N -3.011 111.497 114.554 -0.076 0.000 3.035 295 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 295 T C 1.473 176.146 174.700 -0.045 0.000 1.109 295 T CA 1.442 63.522 62.100 -0.033 0.000 1.119 295 T CB -0.262 68.600 68.868 -0.010 0.000 0.900 295 T HN 0.650 nan 8.240 nan 0.000 0.503 296 Q N 0.762 120.497 119.800 -0.108 0.000 2.319 296 Q HA 0.166 4.505 4.340 -0.002 0.000 0.202 296 Q C -0.022 175.921 176.000 -0.096 0.000 0.896 296 Q CA -0.073 55.659 55.803 -0.118 0.000 0.942 296 Q CB 0.472 29.098 28.738 -0.187 0.000 1.083 296 Q HN 0.411 nan 8.270 nan 0.000 0.510 297 T N 2.138 116.660 114.554 -0.054 0.000 2.888 297 T HA 0.192 4.542 4.350 -0.002 0.000 0.301 297 T C 0.033 174.736 174.700 0.006 0.000 1.001 297 T CA 0.236 62.344 62.100 0.014 0.000 1.147 297 T CB 0.520 69.467 68.868 0.131 0.000 0.931 297 T HN 0.037 nan 8.240 nan 0.000 0.541 298 R N 2.070 122.569 120.500 -0.003 0.000 2.621 298 R HA 0.548 4.887 4.340 -0.002 0.000 0.284 298 R C -1.555 174.734 176.300 -0.017 0.000 0.998 298 R CA -0.672 55.422 56.100 -0.011 0.000 0.895 298 R CB 2.277 32.566 30.300 -0.020 0.000 1.195 298 R HN 0.390 nan 8.270 nan 0.000 0.450 299 V N 3.688 123.591 119.914 -0.018 0.000 2.407 299 V HA 0.414 4.533 4.120 -0.002 0.000 0.291 299 V C -0.339 175.742 176.094 -0.021 0.000 1.018 299 V CA -0.856 61.428 62.300 -0.028 0.000 0.842 299 V CB 1.572 33.373 31.823 -0.036 0.000 0.996 299 V HN 0.669 nan 8.190 nan 0.000 0.426 300 M N 5.678 125.265 119.600 -0.022 0.000 2.114 300 M HA 0.684 5.164 4.480 -0.002 0.000 0.332 300 M C -0.217 176.074 176.300 -0.015 0.000 1.014 300 M CA -0.152 55.138 55.300 -0.016 0.000 0.956 300 M CB 1.483 34.074 32.600 -0.016 0.000 1.551 300 M HN 0.757 nan 8.290 nan 0.000 0.427 301 S N 4.413 120.106 115.700 -0.012 0.000 2.521 301 S HA 0.930 5.399 4.470 -0.002 0.000 0.295 301 S C -1.413 173.184 174.600 -0.006 0.000 1.098 301 S CA -0.701 57.493 58.200 -0.010 0.000 0.999 301 S CB 1.640 64.834 63.200 -0.009 0.000 1.034 301 S HN 0.625 nan 8.310 nan 0.000 0.483 302 V N 3.276 123.186 119.914 -0.005 0.000 2.686 302 V HA 0.786 4.905 4.120 -0.002 0.000 0.306 302 V C 1.160 177.252 176.094 -0.003 0.000 1.065 302 V CA 0.470 62.767 62.300 -0.004 0.000 0.894 302 V CB 0.877 32.697 31.823 -0.004 0.000 1.004 302 V HN 1.648 nan 8.190 nan 0.000 0.424 303 G N 4.463 113.262 108.800 -0.002 0.000 2.611 303 G HA2 -0.352 3.608 3.960 -0.002 0.000 0.301 303 G HA3 -0.352 3.608 3.960 -0.002 0.000 0.301 303 G C 0.958 175.858 174.900 -0.000 0.000 1.233 303 G CA 0.903 46.003 45.100 -0.001 0.000 0.993 303 G HN 0.947 nan 8.290 nan 0.000 0.553 304 D N 1.122 121.523 120.400 0.000 0.000 2.117 304 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 304 D C 1.080 177.379 176.300 -0.001 0.000 0.987 304 D CA 0.948 54.948 54.000 0.001 0.000 0.829 304 D CB -0.202 40.599 40.800 0.002 0.000 0.961 304 D HN 0.429 nan 8.370 nan 0.000 0.460 305 R N 1.184 121.682 120.500 -0.002 0.000 2.570 305 R HA 0.205 4.545 4.340 -0.002 0.000 0.277 305 R C 0.137 176.432 176.300 -0.008 0.000 1.039 305 R CA 0.280 56.377 56.100 -0.004 0.000 1.065 305 R CB 0.662 30.960 30.300 -0.004 0.000 0.964 305 R HN 0.452 nan 8.270 nan 0.000 0.428 306 Q N 2.021 121.814 119.800 -0.011 0.000 2.337 306 Q HA 0.382 4.721 4.340 -0.002 0.000 0.270 306 Q C -1.051 174.936 176.000 -0.023 0.000 1.043 306 Q CA -1.013 54.779 55.803 -0.019 0.000 0.794 306 Q CB 2.313 31.035 28.738 -0.027 0.000 1.281 306 Q HN 0.132 nan 8.270 nan 0.000 0.446 307 L N 2.991 124.199 121.223 -0.025 0.000 2.313 307 L HA 0.500 4.839 4.340 -0.002 0.000 0.283 307 L C -1.048 175.801 176.870 -0.035 0.000 1.013 307 L CA -0.583 54.242 54.840 -0.026 0.000 0.816 307 L CB 1.927 43.974 42.059 -0.019 0.000 1.236 307 L HN 0.392 nan 8.230 nan 0.000 0.419 308 V N 4.462 124.350 119.914 -0.044 0.000 2.547 308 V HA 0.585 4.704 4.120 -0.002 0.000 0.299 308 V C -0.266 175.809 176.094 -0.032 0.000 1.040 308 V CA -0.892 61.376 62.300 -0.054 0.000 0.913 308 V CB 1.897 33.660 31.823 -0.100 0.000 0.992 308 V HN 0.711 nan 8.190 nan 0.000 0.449 309 K N 3.238 123.624 120.400 -0.023 0.000 2.443 309 K HA 0.804 5.123 4.320 -0.002 0.000 0.252 309 K C -1.352 175.246 176.600 -0.004 0.000 0.933 309 K CA -0.514 55.762 56.287 -0.018 0.000 0.792 309 K CB 2.188 34.670 32.500 -0.030 0.000 1.185 309 K HN 0.636 nan 8.250 nan 0.000 0.425 310 V N -0.567 119.347 119.914 0.000 0.000 3.130 310 V HA 0.997 5.116 4.120 -0.002 0.000 0.310 310 V C -1.255 174.766 176.094 -0.121 0.000 1.158 310 V CA -0.948 61.351 62.300 -0.002 0.000 1.029 310 V CB 1.589 33.564 31.823 0.254 0.000 1.057 310 V HN 0.882 nan 8.190 nan 0.000 0.436 311 A N 1.095 123.728 122.820 -0.312 0.000 2.486 311 A HA 1.047 5.366 4.320 -0.002 0.000 0.300 311 A C -0.439 176.868 177.584 -0.463 0.000 1.048 311 A CA -0.226 51.593 52.037 -0.364 0.000 0.696 311 A CB 1.736 20.477 19.000 -0.432 0.000 1.278 311 A HN 2.534 nan 8.150 nan 0.000 0.405 312 A N 0.947 123.594 122.820 -0.288 0.000 2.398 312 A HA 0.682 5.001 4.320 -0.002 0.000 0.301 312 A C -1.243 176.308 177.584 -0.056 0.000 1.041 312 A CA -0.446 51.537 52.037 -0.091 0.000 0.711 312 A CB 0.508 19.606 19.000 0.163 0.000 1.240 312 A HN 0.847 nan 8.150 nan 0.000 0.420 313 W N 1.238 122.617 121.300 0.133 0.000 2.237 313 W HA 0.553 5.212 4.660 -0.001 0.000 0.335 313 W C -0.072 176.663 176.519 0.360 0.000 1.230 313 W CA 0.626 58.077 57.345 0.176 0.000 1.253 313 W CB 0.738 30.242 29.460 0.073 0.000 1.129 313 W HN 0.697 nan 8.180 nan 0.000 0.590 314 Y N -0.746 119.758 120.300 0.341 0.000 2.552 314 Y HA 0.325 4.874 4.550 -0.002 0.000 0.337 314 Y C -1.222 174.802 175.900 0.206 0.000 1.094 314 Y CA -2.414 55.839 58.100 0.254 0.000 1.028 314 Y CB 0.650 39.232 38.460 0.202 0.000 1.321 314 Y HN 0.295 nan 8.280 nan 0.000 0.456 315 D N 2.141 122.668 120.400 0.212 0.000 2.365 315 D HA 0.113 4.752 4.640 -0.002 0.000 0.237 315 D C 0.557 176.940 176.300 0.138 0.000 1.190 315 D CA -0.041 54.005 54.000 0.076 0.000 0.867 315 D CB 0.436 41.285 40.800 0.083 0.000 1.050 315 D HN 0.816 nan 8.370 nan 0.000 0.491 316 N N 2.903 121.601 118.700 -0.003 0.000 2.348 316 N HA -0.208 4.531 4.740 -0.002 0.000 0.185 316 N C 0.942 176.541 175.510 0.148 0.000 1.019 316 N CA 1.114 54.244 53.050 0.133 0.000 0.880 316 N CB 0.139 38.612 38.487 -0.024 0.000 0.965 316 N HN 0.497 nan 8.380 nan 0.000 0.437 317 E N -0.151 120.104 120.200 0.092 0.000 2.033 317 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 317 E C 1.678 178.372 176.600 0.156 0.000 0.960 317 E CA 0.831 57.290 56.400 0.099 0.000 0.842 317 E CB -0.146 29.575 29.700 0.035 0.000 0.816 317 E HN 0.208 nan 8.360 nan 0.000 0.468 318 M N 0.987 120.654 119.600 0.112 0.000 2.200 318 M HA -0.052 4.427 4.480 -0.002 0.000 0.265 318 M C 2.127 178.500 176.300 0.123 0.000 1.066 318 M CA 1.352 56.711 55.300 0.099 0.000 1.127 318 M CB -0.034 32.602 32.600 0.059 0.000 1.379 318 M HN -0.075 nan 8.290 nan 0.000 0.420 319 S N -0.654 115.153 115.700 0.178 0.000 2.359 319 S HA -0.213 4.256 4.470 -0.002 0.000 0.224 319 S C 1.810 176.535 174.600 0.208 0.000 1.035 319 S CA 1.710 60.041 58.200 0.219 0.000 1.018 319 S CB -0.759 62.639 63.200 0.330 0.000 0.876 319 S HN 0.678 nan 8.310 nan 0.000 0.448 320 Y N 2.258 122.643 120.300 0.141 0.000 2.242 320 Y HA -0.132 4.417 4.550 -0.001 0.000 0.291 320 Y C 2.514 178.456 175.900 0.071 0.000 1.137 320 Y CA 1.650 59.816 58.100 0.111 0.000 1.181 320 Y CB -0.712 37.818 38.460 0.117 0.000 0.989 320 Y HN 0.176 nan 8.280 nan 0.000 0.527 321 T N 0.290 114.906 114.554 0.102 0.000 2.857 321 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 321 T C 2.117 176.768 174.700 -0.082 0.000 1.048 321 T CA 1.105 63.218 62.100 0.023 0.000 1.139 321 T CB -0.597 68.327 68.868 0.092 0.000 0.874 321 T HN 0.445 nan 8.240 nan 0.000 0.455 322 A N 1.450 124.237 122.820 -0.055 0.000 1.933 322 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 322 A C 2.378 179.860 177.584 -0.169 0.000 1.175 322 A CA 1.079 53.058 52.037 -0.097 0.000 0.628 322 A CB -0.453 18.511 19.000 -0.060 0.000 0.814 322 A HN 0.305 nan 8.150 nan 0.000 0.444 323 Q N -0.961 118.740 119.800 -0.165 0.000 2.084 323 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 323 Q C 2.135 177.974 176.000 -0.268 0.000 0.978 323 Q CA 1.463 57.154 55.803 -0.186 0.000 0.844 323 Q CB -0.523 28.133 28.738 -0.137 0.000 0.898 323 Q HN 0.608 nan 8.270 nan 0.000 0.426 324 L N 0.143 121.145 121.223 -0.368 0.000 2.056 324 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 324 L C 2.216 178.973 176.870 -0.188 0.000 1.078 324 L CA 1.230 55.885 54.840 -0.308 0.000 0.749 324 L CB -0.426 41.430 42.059 -0.339 0.000 0.901 324 L HN -0.062 nan 8.230 nan 0.000 0.433 325 V N -0.366 119.437 119.914 -0.185 0.000 2.427 325 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 325 V C 2.656 178.603 176.094 -0.245 0.000 1.051 325 V CA 1.810 64.010 62.300 -0.167 0.000 1.048 325 V CB -0.745 30.999 31.823 -0.132 0.000 0.666 325 V HN 0.428 nan 8.190 nan 0.000 0.456 326 R N -0.116 120.142 120.500 -0.403 0.000 2.083 326 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 326 R C 2.474 178.404 176.300 -0.617 0.000 1.137 326 R CA 2.058 57.685 56.100 -0.787 0.000 0.951 326 R CB -0.769 28.617 30.300 -1.523 0.000 0.851 326 R HN 0.475 nan 8.270 nan 0.000 0.434 327 T N 1.674 116.067 114.554 -0.269 0.000 2.708 327 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 327 T C 1.699 176.444 174.700 0.075 0.000 1.037 327 T CA 1.128 63.290 62.100 0.104 0.000 1.146 327 T CB -0.293 68.650 68.868 0.125 0.000 0.865 327 T HN 0.071 nan 8.240 nan 0.000 0.435 328 L N 1.792 123.002 121.223 -0.023 0.000 2.010 328 L HA -0.177 4.162 4.340 -0.002 0.000 0.219 328 L C 2.552 179.414 176.870 -0.013 0.000 1.077 328 L CA 2.361 57.187 54.840 -0.023 0.000 0.773 328 L CB -1.190 40.833 42.059 -0.061 0.000 0.892 328 L HN 0.254 nan 8.230 nan 0.000 0.436 329 A N -2.230 120.563 122.820 -0.045 0.000 1.969 329 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 329 A C 2.255 179.864 177.584 0.042 0.000 1.169 329 A CA 1.591 53.608 52.037 -0.033 0.000 0.635 329 A CB -1.024 17.928 19.000 -0.081 0.000 0.810 329 A HN 0.651 nan 8.150 nan 0.000 0.445 330 Y N -0.368 119.931 120.300 -0.001 0.000 2.184 330 Y HA -0.072 4.477 4.550 -0.001 0.000 0.290 330 Y C 2.001 177.947 175.900 0.076 0.000 1.129 330 Y CA 1.561 59.719 58.100 0.098 0.000 1.144 330 Y CB -0.266 38.350 38.460 0.260 0.000 0.995 330 Y HN 0.247 nan 8.280 nan 0.000 0.513 331 L N 0.477 121.786 121.223 0.142 0.000 2.083 331 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 331 L C 2.321 179.169 176.870 -0.037 0.000 1.083 331 L CA 2.145 57.015 54.840 0.050 0.000 0.752 331 L CB -1.110 40.998 42.059 0.083 0.000 0.899 331 L HN 0.236 nan 8.230 nan 0.000 0.433 332 A N -1.545 121.252 122.820 -0.039 0.000 2.067 332 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 332 A C 1.459 178.994 177.584 -0.082 0.000 1.158 332 A CA 0.978 52.980 52.037 -0.058 0.000 0.661 332 A CB -0.374 18.593 19.000 -0.054 0.000 0.801 332 A HN 0.585 nan 8.150 nan 0.000 0.452 333 E N 0.000 120.126 120.200 -0.123 0.000 2.725 333 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 333 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 333 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440