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 3k9q_1_O 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 GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELS 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 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 0.593 123.396 122.820 -0.028 0.000 2.310 2 A HA 0.596 4.915 4.320 -0.000 0.000 0.260 2 A C -0.556 177.003 177.584 -0.041 0.000 1.112 2 A CA -0.457 51.558 52.037 -0.036 0.000 0.804 2 A CB -0.045 18.930 19.000 -0.042 0.000 1.081 2 A HN 0.579 nan 8.150 nan 0.000 0.499 3 V N 1.390 121.275 119.914 -0.049 0.000 2.521 3 V HA 0.077 4.197 4.120 -0.000 0.000 0.286 3 V C 0.420 176.475 176.094 -0.066 0.000 1.034 3 V CA 0.300 62.566 62.300 -0.056 0.000 1.045 3 V CB 0.448 32.235 31.823 -0.060 0.000 0.974 3 V HN 0.758 nan 8.190 nan 0.000 0.480 4 K N 4.303 124.661 120.400 -0.071 0.000 2.262 4 K HA 0.537 4.857 4.320 -0.000 0.000 0.282 4 K C -0.877 175.648 176.600 -0.125 0.000 1.066 4 K CA -0.322 55.915 56.287 -0.083 0.000 0.901 4 K CB 1.397 33.855 32.500 -0.070 0.000 1.089 4 K HN 0.469 nan 8.250 nan 0.000 0.476 5 V N 2.216 122.054 119.914 -0.127 0.000 2.513 5 V HA 0.594 4.714 4.120 -0.000 0.000 0.299 5 V C -0.313 175.665 176.094 -0.194 0.000 1.035 5 V CA -0.964 61.240 62.300 -0.158 0.000 0.889 5 V CB 1.608 33.370 31.823 -0.101 0.000 0.988 5 V HN 0.865 nan 8.190 nan 0.000 0.440 6 A N 5.376 127.992 122.820 -0.340 0.000 2.350 6 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 6 A C -0.775 176.681 177.584 -0.213 0.000 1.118 6 A CA -0.584 51.219 52.037 -0.390 0.000 0.783 6 A CB 0.861 19.207 19.000 -1.090 0.000 1.236 6 A HN 0.773 nan 8.150 nan 0.000 0.457 7 I N 2.166 122.739 120.570 0.005 0.000 2.339 7 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 7 I C -0.319 175.917 176.117 0.198 0.000 0.994 7 I CA -0.534 60.840 61.300 0.124 0.000 1.191 7 I CB 1.629 39.807 38.000 0.298 0.000 1.343 7 I HN 0.650 nan 8.210 nan 0.000 0.458 8 N N 4.757 123.563 118.700 0.175 0.000 2.437 8 N HA 0.532 5.272 4.740 -0.000 0.000 0.259 8 N C -0.217 175.456 175.510 0.272 0.000 0.983 8 N CA 0.233 53.443 53.050 0.266 0.000 0.937 8 N CB 1.240 39.893 38.487 0.277 0.000 1.122 8 N HN 0.822 nan 8.380 nan 0.000 0.499 9 G N 3.011 111.987 108.800 0.293 0.000 3.110 9 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.506 9 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.506 9 G C -0.518 174.580 174.900 0.330 0.000 1.077 9 G CA -0.714 44.559 45.100 0.287 0.000 0.960 9 G HN 0.521 nan 8.290 nan 0.000 0.434 10 F N 3.678 123.700 119.950 0.121 0.000 2.871 10 F HA 0.492 5.019 4.527 -0.000 0.000 0.317 10 F C 1.321 177.163 175.800 0.069 0.000 1.193 10 F CA -0.082 57.970 58.000 0.086 0.000 1.311 10 F CB -0.186 38.849 39.000 0.058 0.000 1.380 10 F HN 0.608 nan 8.300 nan 0.000 0.557 11 G N 0.854 109.698 108.800 0.073 0.000 2.582 11 G HA2 0.108 4.068 3.960 -0.000 0.000 0.232 11 G HA3 0.108 4.068 3.960 -0.000 0.000 0.232 11 G C 1.156 176.019 174.900 -0.061 0.000 1.458 11 G CA -0.367 44.747 45.100 0.023 0.000 1.062 11 G HN 0.134 nan 8.290 nan 0.000 0.566 12 R N -0.717 119.780 120.500 -0.006 0.000 2.097 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 12 R C 2.439 178.741 176.300 0.003 0.000 1.135 12 R CA 1.030 57.123 56.100 -0.012 0.000 0.934 12 R CB -1.089 29.223 30.300 0.021 0.000 0.846 12 R HN 0.410 nan 8.270 nan 0.000 0.431 13 I N 0.142 120.748 120.570 0.061 0.000 2.252 13 I HA -0.092 4.077 4.170 -0.000 0.000 0.245 13 I C 2.473 178.635 176.117 0.075 0.000 1.102 13 I CA 1.398 62.765 61.300 0.111 0.000 1.385 13 I CB -1.936 36.181 38.000 0.196 0.000 1.064 13 I HN 0.230 nan 8.210 nan 0.000 0.414 14 G N 1.355 110.191 108.800 0.060 0.000 2.529 14 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 14 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 14 G C 1.895 176.733 174.900 -0.103 0.000 1.177 14 G CA 0.696 45.833 45.100 0.062 0.000 0.773 14 G HN 0.346 nan 8.290 nan 0.000 0.573 15 R N -0.239 120.009 120.500 -0.421 0.000 2.090 15 R HA 0.184 4.524 4.340 -0.000 0.000 0.228 15 R C 2.670 178.877 176.300 -0.156 0.000 1.110 15 R CA 0.620 56.332 56.100 -0.647 0.000 0.973 15 R CB -0.421 29.382 30.300 -0.828 0.000 0.869 15 R HN 0.326 nan 8.270 nan 0.000 0.440 16 L N 0.324 121.502 121.223 -0.075 0.000 2.141 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 16 L C 2.618 179.518 176.870 0.050 0.000 1.094 16 L CA 1.016 55.863 54.840 0.013 0.000 0.763 16 L CB -0.544 41.529 42.059 0.023 0.000 0.908 16 L HN 0.232 nan 8.230 nan 0.000 0.437 17 A N -0.200 122.657 122.820 0.062 0.000 1.930 17 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 17 A C 2.146 179.781 177.584 0.085 0.000 1.175 17 A CA 1.051 53.124 52.037 0.060 0.000 0.627 17 A CB -0.676 18.367 19.000 0.072 0.000 0.815 17 A HN 0.372 nan 8.150 nan 0.000 0.443 18 F N 0.722 120.689 119.950 0.029 0.000 2.069 18 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 18 F C 2.445 178.279 175.800 0.056 0.000 1.113 18 F CA 2.053 60.102 58.000 0.082 0.000 1.214 18 F CB -0.195 38.924 39.000 0.198 0.000 0.978 18 F HN 0.101 nan 8.300 nan 0.000 0.474 19 R N -0.401 120.221 120.500 0.203 0.000 2.091 19 R HA -0.211 4.128 4.340 -0.000 0.000 0.238 19 R C 2.335 178.675 176.300 0.066 0.000 1.136 19 R CA 1.691 57.910 56.100 0.198 0.000 0.959 19 R CB -0.396 30.042 30.300 0.230 0.000 0.856 19 R HN 0.177 nan 8.270 nan 0.000 0.437 20 R N 1.111 121.617 120.500 0.011 0.000 2.090 20 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 20 R C 1.951 178.204 176.300 -0.078 0.000 1.110 20 R CA 1.156 57.238 56.100 -0.030 0.000 0.973 20 R CB -0.355 29.924 30.300 -0.035 0.000 0.869 20 R HN 0.163 nan 8.270 nan 0.000 0.440 21 I N 0.838 121.335 120.570 -0.122 0.000 2.335 21 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 21 I C 1.647 177.654 176.117 -0.183 0.000 1.129 21 I CA 0.960 62.160 61.300 -0.167 0.000 1.402 21 I CB -0.260 37.617 38.000 -0.205 0.000 1.069 21 I HN 0.218 nan 8.210 nan 0.000 0.424 22 Q N 1.097 120.778 119.800 -0.198 0.000 2.368 22 Q HA -0.178 4.162 4.340 -0.000 0.000 0.210 22 Q C 1.006 176.966 176.000 -0.068 0.000 0.982 22 Q CA 1.085 56.814 55.803 -0.122 0.000 0.884 22 Q CB -0.393 28.353 28.738 0.014 0.000 0.933 22 Q HN 0.705 nan 8.270 nan 0.000 0.460 23 E N -1.032 119.127 120.200 -0.068 0.000 3.167 23 E HA 0.313 4.663 4.350 -0.000 0.000 0.210 23 E C -0.865 175.693 176.600 -0.070 0.000 1.004 23 E CA -0.254 56.109 56.400 -0.061 0.000 1.256 23 E CB 0.421 30.090 29.700 -0.052 0.000 1.193 23 E HN -0.176 nan 8.360 nan 0.000 0.448 24 V N 1.510 121.377 119.914 -0.078 0.000 2.577 24 V HA 0.182 4.302 4.120 -0.000 0.000 0.294 24 V C -0.479 175.571 176.094 -0.072 0.000 1.052 24 V CA -0.857 61.396 62.300 -0.079 0.000 0.891 24 V CB 1.645 33.410 31.823 -0.097 0.000 1.017 24 V HN 0.237 nan 8.190 nan 0.000 0.436 25 E N 2.174 122.339 120.200 -0.058 0.000 2.390 25 E HA 0.530 4.880 4.350 -0.000 0.000 0.261 25 E C 1.273 177.842 176.600 -0.051 0.000 1.076 25 E CA 1.229 57.599 56.400 -0.050 0.000 0.905 25 E CB 0.840 30.517 29.700 -0.039 0.000 0.984 25 E HN 1.035 nan 8.360 nan 0.000 0.427 26 G N 1.144 109.916 108.800 -0.047 0.000 2.199 26 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.254 26 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.254 26 G C -0.100 174.766 174.900 -0.055 0.000 0.982 26 G CA -0.011 45.062 45.100 -0.046 0.000 0.632 26 G HN 0.313 nan 8.290 nan 0.000 0.529 27 L N 0.620 121.803 121.223 -0.067 0.000 2.333 27 L HA 0.708 5.048 4.340 -0.000 0.000 0.280 27 L C -0.189 176.628 176.870 -0.089 0.000 1.004 27 L CA -0.658 54.135 54.840 -0.079 0.000 0.820 27 L CB 1.972 43.977 42.059 -0.090 0.000 1.247 27 L HN 0.118 nan 8.230 nan 0.000 0.416 28 E N 2.135 122.286 120.200 -0.082 0.000 2.234 28 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 28 E C -1.266 175.289 176.600 -0.076 0.000 0.877 28 E CA -0.728 55.621 56.400 -0.084 0.000 0.758 28 E CB 3.093 32.759 29.700 -0.057 0.000 1.170 28 E HN 0.228 nan 8.360 nan 0.000 0.415 29 V N 4.432 124.300 119.914 -0.077 0.000 2.427 29 V HA 0.003 4.123 4.120 -0.000 0.000 0.268 29 V C 1.213 177.328 176.094 0.036 0.000 1.046 29 V CA 0.037 62.344 62.300 0.012 0.000 0.970 29 V CB 0.735 32.654 31.823 0.160 0.000 1.001 29 V HN 0.661 nan 8.190 nan 0.000 0.476 30 V N 2.143 122.053 119.914 -0.006 0.000 3.307 30 V HA 0.666 4.786 4.120 -0.000 0.000 0.253 30 V C 0.713 176.808 176.094 0.002 0.000 1.149 30 V CA 0.806 63.101 62.300 -0.008 0.000 1.112 30 V CB 0.097 31.915 31.823 -0.008 0.000 0.777 30 V HN 0.834 nan 8.190 nan 0.000 0.464 31 A N -0.581 122.252 122.820 0.022 0.000 2.572 31 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 31 A C -1.229 176.408 177.584 0.089 0.000 1.072 31 A CA -0.465 51.638 52.037 0.110 0.000 0.691 31 A CB 2.375 21.602 19.000 0.379 0.000 1.291 31 A HN 0.360 nan 8.150 nan 0.000 0.404 32 V N 1.414 121.379 119.914 0.085 0.000 2.789 32 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 32 V C -0.783 175.442 176.094 0.219 0.000 1.073 32 V CA -0.626 61.706 62.300 0.053 0.000 0.921 32 V CB 2.308 33.936 31.823 -0.324 0.000 1.009 32 V HN 1.016 nan 8.190 nan 0.000 0.426 33 N N 2.775 121.645 118.700 0.285 0.000 2.225 33 N HA 0.630 5.370 4.740 -0.000 0.000 0.298 33 N C -1.256 174.390 175.510 0.227 0.000 1.076 33 N CA -0.402 52.825 53.050 0.294 0.000 0.792 33 N CB 2.337 41.042 38.487 0.363 0.000 1.498 33 N HN 0.839 nan 8.380 nan 0.000 0.474 34 D N 1.412 121.917 120.400 0.176 0.000 3.145 34 D HA 0.275 4.915 4.640 -0.000 0.000 0.345 34 D C -0.712 175.649 176.300 0.102 0.000 1.391 34 D CA -0.264 53.829 54.000 0.155 0.000 0.930 34 D CB 0.574 41.480 40.800 0.176 0.000 1.451 34 D HN 0.436 nan 8.370 nan 0.000 0.555 35 L N 0.838 122.108 121.223 0.078 0.000 3.014 35 L HA 0.261 4.600 4.340 -0.000 0.000 0.263 35 L C 0.776 177.668 176.870 0.036 0.000 1.207 35 L CA 0.100 54.965 54.840 0.042 0.000 1.017 35 L CB 1.123 43.189 42.059 0.013 0.000 1.360 35 L HN 0.190 nan 8.230 nan 0.000 0.560 36 T N -1.273 113.309 114.554 0.047 0.000 2.724 36 T HA 0.388 4.738 4.350 -0.000 0.000 0.274 36 T C -1.433 173.281 174.700 0.024 0.000 0.984 36 T CA -0.524 61.596 62.100 0.034 0.000 1.024 36 T CB 1.733 70.626 68.868 0.043 0.000 1.320 36 T HN 0.230 nan 8.240 nan 0.000 0.555 37 D N -0.198 120.209 120.400 0.013 0.000 2.487 37 D HA 0.357 4.996 4.640 -0.000 0.000 0.262 37 D C 0.534 176.832 176.300 -0.003 0.000 1.130 37 D CA -0.483 53.519 54.000 0.003 0.000 1.038 37 D CB 0.228 41.026 40.800 -0.003 0.000 1.142 37 D HN 0.396 nan 8.370 nan 0.000 0.575 38 D N -0.618 119.781 120.400 -0.003 0.000 2.144 38 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 38 D C 1.237 177.511 176.300 -0.043 0.000 0.978 38 D CA 1.148 55.148 54.000 0.000 0.000 0.833 38 D CB -0.185 40.641 40.800 0.045 0.000 0.961 38 D HN 0.576 nan 8.370 nan 0.000 0.470 39 D N 0.180 120.568 120.400 -0.020 0.000 2.133 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 39 D C 2.012 178.306 176.300 -0.010 0.000 1.001 39 D CA 1.186 55.177 54.000 -0.016 0.000 0.844 39 D CB -0.064 40.727 40.800 -0.016 0.000 0.944 39 D HN 0.036 nan 8.370 nan 0.000 0.447 40 M N -0.472 119.122 119.600 -0.011 0.000 2.123 40 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 40 M C 1.889 178.205 176.300 0.028 0.000 1.069 40 M CA 1.283 56.593 55.300 0.018 0.000 1.133 40 M CB -0.301 32.308 32.600 0.016 0.000 1.356 40 M HN 0.131 nan 8.290 nan 0.000 0.415 41 L N -0.040 121.160 121.223 -0.038 0.000 1.971 41 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 41 L C 2.652 179.337 176.870 -0.309 0.000 1.072 41 L CA 1.511 56.288 54.840 -0.105 0.000 0.758 41 L CB -1.491 40.426 42.059 -0.236 0.000 0.889 41 L HN 0.469 nan 8.230 nan 0.000 0.433 42 A N -0.586 121.931 122.820 -0.504 0.000 1.892 42 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 42 A C 2.108 179.561 177.584 -0.218 0.000 1.188 42 A CA 2.304 54.026 52.037 -0.526 0.000 0.631 42 A CB -0.999 17.797 19.000 -0.341 0.000 0.822 42 A HN 0.566 nan 8.150 nan 0.000 0.447 43 H N -0.353 118.640 119.070 -0.128 0.000 2.321 43 H HA 0.016 4.572 4.556 -0.001 0.000 0.300 43 H C 1.721 177.071 175.328 0.037 0.000 1.087 43 H CA 2.009 58.069 56.048 0.020 0.000 1.319 43 H CB -0.181 29.620 29.762 0.065 0.000 1.379 43 H HN 0.378 nan 8.280 nan 0.000 0.501 44 L N -0.357 120.903 121.223 0.062 0.000 2.313 44 L HA -0.064 4.275 4.340 -0.000 0.000 0.214 44 L C 2.222 179.011 176.870 -0.135 0.000 1.119 44 L CA 0.303 55.142 54.840 -0.000 0.000 0.809 44 L CB -0.214 41.867 42.059 0.036 0.000 0.933 44 L HN 0.303 nan 8.230 nan 0.000 0.449 45 L N 0.189 121.290 121.223 -0.204 0.000 2.027 45 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 45 L C 2.443 179.139 176.870 -0.291 0.000 1.074 45 L CA 1.873 56.521 54.840 -0.320 0.000 0.745 45 L CB -0.414 41.388 42.059 -0.429 0.000 0.898 45 L HN 0.035 nan 8.230 nan 0.000 0.433 46 K N -1.580 118.616 120.400 -0.339 0.000 2.057 46 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 46 K C -0.318 175.901 176.600 -0.634 0.000 1.049 46 K CA 1.229 57.226 56.287 -0.484 0.000 0.931 46 K CB -0.120 31.901 32.500 -0.798 0.000 0.714 46 K HN 0.209 nan 8.250 nan 0.000 0.440 47 Y N 0.095 120.293 120.300 -0.170 0.000 2.352 47 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 47 Y C -0.581 175.266 175.900 -0.089 0.000 0.992 47 Y CA -1.533 56.481 58.100 -0.143 0.000 1.100 47 Y CB 1.581 39.888 38.460 -0.255 0.000 1.192 47 Y HN -0.108 nan 8.280 nan 0.000 0.458 48 D N 1.153 121.620 120.400 0.111 0.000 2.890 48 D HA 0.169 4.809 4.640 -0.000 0.000 0.233 48 D C 0.157 176.492 176.300 0.058 0.000 1.306 48 D CA -0.185 53.848 54.000 0.055 0.000 0.929 48 D CB 2.175 42.989 40.800 0.023 0.000 1.512 48 D HN 0.593 nan 8.370 nan 0.000 0.568 49 T N 2.815 117.397 114.554 0.047 0.000 2.708 49 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 49 T C 1.815 176.529 174.700 0.023 0.000 1.037 49 T CA 1.129 63.253 62.100 0.039 0.000 1.146 49 T CB 0.124 69.015 68.868 0.038 0.000 0.865 49 T HN 0.434 nan 8.240 nan 0.000 0.435 50 M N 0.468 120.073 119.600 0.007 0.000 2.447 50 M HA 0.188 4.668 4.480 -0.000 0.000 0.266 50 M C 2.029 178.326 176.300 -0.005 0.000 1.120 50 M CA 0.988 56.282 55.300 -0.009 0.000 1.166 50 M CB -0.711 31.868 32.600 -0.035 0.000 1.349 50 M HN 0.130 nan 8.290 nan 0.000 0.463 51 Q N 0.396 120.199 119.800 0.004 0.000 2.408 51 Q HA 0.326 4.666 4.340 -0.000 0.000 0.205 51 Q C 0.784 176.797 176.000 0.021 0.000 0.919 51 Q CA 0.619 56.428 55.803 0.010 0.000 0.932 51 Q CB 0.460 29.206 28.738 0.014 0.000 1.058 51 Q HN 0.582 nan 8.270 nan 0.000 0.517 52 G N 1.476 110.294 108.800 0.030 0.000 2.663 52 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 52 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 52 G C -0.995 173.935 174.900 0.049 0.000 1.288 52 G CA -0.888 44.234 45.100 0.036 0.000 0.836 52 G HN 0.193 nan 8.290 nan 0.000 0.584 53 R N -0.675 119.852 120.500 0.045 0.000 2.570 53 R HA 0.286 4.625 4.340 -0.000 0.000 0.277 53 R C 0.654 176.963 176.300 0.016 0.000 1.039 53 R CA -0.175 55.934 56.100 0.014 0.000 1.065 53 R CB 0.212 30.517 30.300 0.009 0.000 0.964 53 R HN 0.513 nan 8.270 nan 0.000 0.428 54 F N 2.448 122.314 119.950 -0.140 0.000 2.572 54 F HA -0.072 4.455 4.527 -0.001 0.000 0.370 54 F C 1.426 177.181 175.800 -0.075 0.000 1.103 54 F CA 0.443 58.387 58.000 -0.092 0.000 1.286 54 F CB 0.811 39.753 39.000 -0.097 0.000 1.105 54 F HN 0.631 nan 8.300 nan 0.000 0.583 55 T N 2.196 116.237 114.554 -0.856 0.000 2.851 55 T HA 0.167 4.517 4.350 -0.000 0.000 0.262 55 T C 1.338 175.684 174.700 -0.590 0.000 1.043 55 T CA 0.521 62.268 62.100 -0.588 0.000 1.140 55 T CB -0.979 67.645 68.868 -0.406 0.000 0.872 55 T HN 0.678 nan 8.240 nan 0.000 0.446 56 G N 0.759 108.971 108.800 -0.980 0.000 2.631 56 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 56 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 56 G C -0.593 174.309 174.900 0.004 0.000 1.302 56 G CA -0.689 44.212 45.100 -0.330 0.000 1.002 56 G HN 0.470 nan 8.290 nan 0.000 0.519 57 E N -1.480 118.787 120.200 0.111 0.000 2.283 57 E HA 0.432 4.781 4.350 -0.000 0.000 0.278 57 E C -0.780 175.948 176.600 0.214 0.000 1.027 57 E CA -0.335 56.143 56.400 0.130 0.000 0.843 57 E CB 1.860 31.611 29.700 0.085 0.000 1.062 57 E HN 0.095 nan 8.360 nan 0.000 0.401 58 V N 3.000 123.006 119.914 0.153 0.000 2.588 58 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 58 V C -0.386 175.757 176.094 0.082 0.000 1.042 58 V CA -0.688 61.687 62.300 0.124 0.000 0.877 58 V CB 1.835 33.670 31.823 0.021 0.000 0.996 58 V HN 0.663 nan 8.190 nan 0.000 0.425 59 E N 2.669 122.935 120.200 0.109 0.000 2.290 59 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 59 E C -1.483 175.185 176.600 0.113 0.000 0.889 59 E CA -0.610 55.843 56.400 0.087 0.000 0.760 59 E CB 2.621 32.368 29.700 0.079 0.000 1.206 59 E HN 0.473 nan 8.360 nan 0.000 0.419 60 V N 4.709 124.671 119.914 0.080 0.000 2.485 60 V HA 0.085 4.205 4.120 -0.000 0.000 0.287 60 V C 0.663 176.797 176.094 0.066 0.000 1.022 60 V CA 0.143 62.495 62.300 0.087 0.000 1.067 60 V CB 0.225 32.076 31.823 0.047 0.000 0.967 60 V HN 0.462 nan 8.190 nan 0.000 0.479 61 V N 1.750 121.702 119.914 0.064 0.000 3.182 61 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 61 V C -0.220 175.872 176.094 -0.003 0.000 1.221 61 V CA -1.221 61.093 62.300 0.023 0.000 1.060 61 V CB 1.794 33.624 31.823 0.011 0.000 1.164 61 V HN 0.616 nan 8.190 nan 0.000 0.466 62 D N 0.370 120.759 120.400 -0.017 0.000 2.417 62 D HA 0.464 5.104 4.640 -0.000 0.000 0.250 62 D C 1.217 177.478 176.300 -0.066 0.000 1.166 62 D CA 1.969 55.949 54.000 -0.032 0.000 0.881 62 D CB 0.631 41.416 40.800 -0.024 0.000 1.164 62 D HN 1.519 nan 8.370 nan 0.000 0.467 63 G N 2.133 110.881 108.800 -0.088 0.000 2.168 63 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.257 63 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.257 63 G C 0.726 175.484 174.900 -0.237 0.000 0.997 63 G CA 0.299 45.302 45.100 -0.162 0.000 0.708 63 G HN 1.161 nan 8.290 nan 0.000 0.520 64 G N -1.293 107.414 108.800 -0.155 0.000 2.534 64 G HA2 0.637 4.597 3.960 -0.000 0.000 0.142 64 G HA3 0.637 4.597 3.960 -0.000 0.000 0.142 64 G C -0.601 174.301 174.900 0.003 0.000 1.178 64 G CA 0.032 45.023 45.100 -0.182 0.000 1.037 64 G HN 1.677 nan 8.290 nan 0.000 0.474 65 F N -1.009 118.858 119.950 -0.140 0.000 2.645 65 F HA 0.898 5.425 4.527 0.000 0.000 0.310 65 F C -0.512 175.253 175.800 -0.058 0.000 1.102 65 F CA -1.398 56.542 58.000 -0.100 0.000 0.952 65 F CB 1.798 40.722 39.000 -0.127 0.000 1.326 65 F HN 0.542 nan 8.300 nan 0.000 0.456 66 R N 1.531 122.132 120.500 0.169 0.000 2.346 66 R HA 0.784 5.124 4.340 -0.000 0.000 0.311 66 R C -1.891 174.535 176.300 0.210 0.000 0.983 66 R CA -0.763 55.406 56.100 0.115 0.000 0.880 66 R CB 1.866 32.214 30.300 0.079 0.000 1.100 66 R HN 0.736 nan 8.270 nan 0.000 0.453 67 V N 4.766 124.812 119.914 0.220 0.000 2.443 67 V HA 0.179 4.299 4.120 -0.000 0.000 0.293 67 V C -0.064 176.175 176.094 0.242 0.000 1.021 67 V CA -0.908 61.578 62.300 0.310 0.000 0.848 67 V CB 1.405 33.511 31.823 0.471 0.000 0.998 67 V HN 1.028 nan 8.190 nan 0.000 0.424 68 N N 3.948 122.776 118.700 0.213 0.000 2.707 68 N HA -0.247 4.493 4.740 -0.000 0.000 0.253 68 N C 1.183 176.747 175.510 0.091 0.000 0.998 68 N CA 0.662 53.791 53.050 0.132 0.000 0.751 68 N CB -0.679 37.883 38.487 0.125 0.000 0.920 68 N HN 1.425 nan 8.380 nan 0.000 0.539 69 G N -1.112 107.738 108.800 0.084 0.000 2.184 69 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 69 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 69 G C 0.107 175.036 174.900 0.048 0.000 0.975 69 G CA 0.872 46.005 45.100 0.056 0.000 0.642 69 G HN 0.464 nan 8.290 nan 0.000 0.536 70 K N 0.914 121.353 120.400 0.064 0.000 2.185 70 K HA 0.476 4.796 4.320 -0.000 0.000 0.269 70 K C 0.145 176.756 176.600 0.018 0.000 0.987 70 K CA -0.483 55.829 56.287 0.041 0.000 0.865 70 K CB 1.028 33.557 32.500 0.050 0.000 1.090 70 K HN 0.233 nan 8.250 nan 0.000 0.450 71 E N 2.278 122.465 120.200 -0.021 0.000 2.290 71 E HA 0.098 4.448 4.350 -0.000 0.000 0.277 71 E C -0.956 175.557 176.600 -0.145 0.000 1.035 71 E CA -0.260 56.092 56.400 -0.080 0.000 0.873 71 E CB 1.021 30.680 29.700 -0.067 0.000 1.029 71 E HN 0.203 nan 8.360 nan 0.000 0.419 72 V N 5.849 125.567 119.914 -0.326 0.000 2.398 72 V HA 0.181 4.301 4.120 -0.000 0.000 0.286 72 V C 0.211 175.987 176.094 -0.529 0.000 1.026 72 V CA -0.804 61.215 62.300 -0.470 0.000 0.868 72 V CB 1.496 32.815 31.823 -0.841 0.000 0.982 72 V HN 0.490 nan 8.190 nan 0.000 0.443 73 K N 3.150 123.358 120.400 -0.320 0.000 2.249 73 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 73 K C 0.197 176.512 176.600 -0.476 0.000 1.033 73 K CA 0.023 56.096 56.287 -0.356 0.000 0.946 73 K CB 1.687 34.097 32.500 -0.151 0.000 1.005 73 K HN 0.835 nan 8.250 nan 0.000 0.469 74 S N 2.386 117.688 115.700 -0.663 0.000 2.536 74 S HA 0.785 5.255 4.470 -0.000 0.000 0.298 74 S C -0.766 173.352 174.600 -0.803 0.000 1.083 74 S CA -0.748 57.144 58.200 -0.514 0.000 0.995 74 S CB 0.790 63.853 63.200 -0.229 0.000 1.058 74 S HN 0.373 nan 8.310 nan 0.000 0.488 75 F N 0.453 120.405 119.950 0.003 0.000 2.620 75 F HA 0.701 5.228 4.527 -0.000 0.000 0.320 75 F C 0.801 176.602 175.800 0.001 0.000 1.069 75 F CA -0.958 57.037 58.000 -0.009 0.000 0.953 75 F CB 2.445 41.423 39.000 -0.037 0.000 1.322 75 F HN 0.602 nan 8.300 nan 0.000 0.479 76 S N 0.852 116.664 115.700 0.187 0.000 2.474 76 S HA 0.222 4.691 4.470 -0.000 0.000 0.224 76 S C -1.122 173.521 174.600 0.072 0.000 1.209 76 S CA -0.212 58.047 58.200 0.098 0.000 1.212 76 S CB -0.437 62.796 63.200 0.056 0.000 1.137 76 S HN 0.533 nan 8.310 nan 0.000 0.446 77 E N 2.566 122.808 120.200 0.069 0.000 2.141 77 E HA 0.439 4.788 4.350 -0.000 0.000 0.259 77 E C -1.801 174.799 176.600 -0.001 0.000 0.883 77 E CA -2.235 54.167 56.400 0.003 0.000 0.744 77 E CB 1.269 30.929 29.700 -0.067 0.000 1.150 77 E HN 0.155 nan 8.360 nan 0.000 0.420 78 P HA -0.042 nan 4.420 nan 0.000 0.223 78 P C -0.175 177.155 177.300 0.050 0.000 1.151 78 P CA 0.504 63.607 63.100 0.006 0.000 0.787 78 P CB 0.325 32.001 31.700 -0.041 0.000 0.788 79 D N 0.077 120.483 120.400 0.010 0.000 2.411 79 D HA 0.322 4.962 4.640 -0.000 0.000 0.225 79 D C 1.264 177.531 176.300 -0.056 0.000 1.156 79 D CA -0.436 53.578 54.000 0.024 0.000 0.874 79 D CB 0.922 41.714 40.800 -0.014 0.000 1.034 79 D HN -0.107 nan 8.370 nan 0.000 0.502 80 A N 3.056 125.845 122.820 -0.053 0.000 1.986 80 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 80 A C 2.110 179.476 177.584 -0.364 0.000 1.171 80 A CA 2.019 53.842 52.037 -0.356 0.000 0.640 80 A CB -0.648 17.796 19.000 -0.927 0.000 0.811 80 A HN 0.629 nan 8.150 nan 0.000 0.451 81 S N -0.648 114.924 115.700 -0.214 0.000 2.493 81 S HA -0.102 4.368 4.470 -0.000 0.000 0.243 81 S C 1.426 175.904 174.600 -0.204 0.000 0.991 81 S CA 1.425 59.523 58.200 -0.172 0.000 0.957 81 S CB -0.240 62.912 63.200 -0.080 0.000 0.756 81 S HN 0.624 nan 8.310 nan 0.000 0.521 82 K N 0.216 120.469 120.400 -0.246 0.000 2.358 82 K HA 0.339 4.659 4.320 -0.000 0.000 0.197 82 K C -0.021 176.337 176.600 -0.403 0.000 1.025 82 K CA -0.190 55.946 56.287 -0.252 0.000 1.104 82 K CB 0.123 32.516 32.500 -0.178 0.000 0.855 82 K HN 0.400 nan 8.250 nan 0.000 0.531 83 L N 3.228 124.078 121.223 -0.622 0.000 2.461 83 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 83 L C -1.705 174.585 176.870 -0.967 0.000 1.197 83 L CA -1.270 52.931 54.840 -1.065 0.000 0.836 83 L CB 0.200 41.203 42.059 -1.761 0.000 1.105 83 L HN -0.101 nan 8.230 nan 0.000 0.477 84 P HA 0.022 nan 4.420 nan 0.000 0.220 84 P C 0.473 177.721 177.300 -0.088 0.000 1.793 84 P CA 0.006 62.845 63.100 -0.435 0.000 0.917 84 P CB -0.225 31.222 31.700 -0.422 0.000 1.755 85 W N 0.405 121.622 121.300 -0.138 0.000 2.374 85 W HA -0.064 4.595 4.660 -0.001 0.000 0.288 85 W C 2.279 178.771 176.519 -0.045 0.000 1.218 85 W CA -0.014 57.288 57.345 -0.072 0.000 1.245 85 W CB -0.295 29.144 29.460 -0.034 0.000 1.126 85 W HN 0.111 nan 8.180 nan 0.000 0.545 86 K N 0.726 121.231 120.400 0.176 0.000 2.002 86 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 86 K C 1.536 178.182 176.600 0.077 0.000 1.048 86 K CA 1.761 58.107 56.287 0.099 0.000 0.930 86 K CB -0.365 32.165 32.500 0.050 0.000 0.714 86 K HN -0.044 nan 8.250 nan 0.000 0.438 87 D N 0.783 121.218 120.400 0.058 0.000 2.182 87 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 87 D C 1.769 178.116 176.300 0.077 0.000 0.986 87 D CA 0.990 55.022 54.000 0.052 0.000 0.847 87 D CB 0.074 40.896 40.800 0.037 0.000 0.942 87 D HN 0.259 nan 8.370 nan 0.000 0.467 88 L N -0.353 120.942 121.223 0.121 0.000 2.509 88 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 88 L C -0.090 176.825 176.870 0.076 0.000 1.123 88 L CA 0.074 54.990 54.840 0.127 0.000 0.856 88 L CB -0.398 41.790 42.059 0.215 0.000 0.985 88 L HN -0.019 nan 8.230 nan 0.000 0.456 89 N N 0.368 119.109 118.700 0.068 0.000 2.756 89 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 89 N C -0.418 175.084 175.510 -0.013 0.000 1.062 89 N CA -0.019 53.048 53.050 0.029 0.000 0.696 89 N CB -0.773 37.724 38.487 0.015 0.000 0.946 89 N HN 0.082 nan 8.380 nan 0.000 0.548 90 I N 0.796 121.344 120.570 -0.036 0.000 2.587 90 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 90 I C 1.426 177.461 176.117 -0.136 0.000 1.134 90 I CA 0.406 61.609 61.300 -0.162 0.000 1.410 90 I CB 0.523 38.280 38.000 -0.406 0.000 1.392 90 I HN 0.237 nan 8.210 nan 0.000 0.545 91 D N 5.376 125.699 120.400 -0.127 0.000 2.137 91 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 91 D C 0.392 176.621 176.300 -0.117 0.000 0.970 91 D CA 1.307 55.248 54.000 -0.097 0.000 0.837 91 D CB 0.598 41.352 40.800 -0.075 0.000 0.981 91 D HN 0.272 nan 8.370 nan 0.000 0.475 92 V N 1.217 121.032 119.914 -0.164 0.000 2.733 92 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 92 V C -0.162 175.768 176.094 -0.273 0.000 1.084 92 V CA -0.920 61.277 62.300 -0.172 0.000 0.905 92 V CB 2.843 34.599 31.823 -0.112 0.000 1.010 92 V HN -0.268 nan 8.190 nan 0.000 0.424 93 V N 5.338 125.062 119.914 -0.317 0.000 2.432 93 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 93 V C 0.101 176.044 176.094 -0.252 0.000 1.043 93 V CA -0.378 61.666 62.300 -0.426 0.000 0.925 93 V CB 1.556 32.968 31.823 -0.684 0.000 0.985 93 V HN 0.639 nan 8.190 nan 0.000 0.466 94 L N 4.467 125.585 121.223 -0.174 0.000 2.268 94 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 94 L C 0.287 177.142 176.870 -0.025 0.000 1.064 94 L CA -0.321 54.484 54.840 -0.058 0.000 0.824 94 L CB 1.074 43.135 42.059 0.003 0.000 1.202 94 L HN 0.688 nan 8.230 nan 0.000 0.433 95 E N 3.200 123.400 120.200 0.000 0.000 2.001 95 E HA 0.154 4.504 4.350 -0.000 0.000 0.279 95 E C -0.444 176.261 176.600 0.174 0.000 1.045 95 E CA -0.339 56.107 56.400 0.078 0.000 0.833 95 E CB 0.450 30.209 29.700 0.100 0.000 1.077 95 E HN 0.528 nan 8.360 nan 0.000 0.397 96 C N 3.334 122.756 119.300 0.203 0.000 2.976 96 C HA 0.169 4.629 4.460 -0.000 0.000 0.274 96 C C 1.662 176.803 174.990 0.252 0.000 1.487 96 C CA 0.226 59.374 59.018 0.216 0.000 1.789 96 C CB -1.210 26.647 27.740 0.194 0.000 2.771 96 C HN 0.834 nan 8.230 nan 0.000 0.551 97 T N -2.456 112.293 114.554 0.326 0.000 2.978 97 T HA 0.285 4.634 4.350 -0.000 0.000 0.262 97 T C 1.809 176.771 174.700 0.436 0.000 1.063 97 T CA 1.635 63.974 62.100 0.398 0.000 1.140 97 T CB -0.104 69.069 68.868 0.508 0.000 0.886 97 T HN 1.049 nan 8.240 nan 0.000 0.470 98 G N 0.387 109.386 108.800 0.331 0.000 2.175 98 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 98 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 98 G C 0.461 175.349 174.900 -0.019 0.000 0.982 98 G CA 0.154 45.337 45.100 0.140 0.000 0.641 98 G HN 0.546 nan 8.290 nan 0.000 0.527 99 F N -0.662 119.365 119.950 0.128 0.000 2.678 99 F HA 0.465 4.992 4.527 -0.001 0.000 0.305 99 F C 1.079 176.737 175.800 -0.237 0.000 1.090 99 F CA -0.119 57.853 58.000 -0.046 0.000 1.272 99 F CB 0.592 39.534 39.000 -0.095 0.000 1.060 99 F HN 0.196 nan 8.300 nan 0.000 0.576 100 Y N -0.376 120.063 120.300 0.232 0.000 2.672 100 Y HA 0.138 4.688 4.550 -0.000 0.000 0.272 100 Y C 1.038 177.021 175.900 0.140 0.000 1.055 100 Y CA -0.759 57.451 58.100 0.183 0.000 1.151 100 Y CB -0.003 38.597 38.460 0.232 0.000 1.190 100 Y HN -0.119 nan 8.280 nan 0.000 0.574 101 T N -2.536 112.124 114.554 0.178 0.000 3.843 101 T HA 0.296 4.645 4.350 -0.000 0.000 0.227 101 T C -0.497 174.262 174.700 0.099 0.000 1.043 101 T CA -0.173 62.005 62.100 0.131 0.000 1.012 101 T CB -0.420 68.490 68.868 0.070 0.000 1.279 101 T HN 0.358 nan 8.240 nan 0.000 0.730 102 D N -0.465 120.011 120.400 0.127 0.000 2.836 102 D HA 0.223 4.862 4.640 -0.000 0.000 0.215 102 D C 0.750 177.122 176.300 0.121 0.000 1.255 102 D CA -0.808 53.251 54.000 0.098 0.000 0.822 102 D CB 1.631 42.473 40.800 0.070 0.000 1.656 102 D HN 0.007 nan 8.370 nan 0.000 0.511 103 K N 1.826 122.285 120.400 0.098 0.000 2.044 103 K HA -0.199 4.120 4.320 -0.000 0.000 0.210 103 K C 0.681 177.345 176.600 0.107 0.000 1.049 103 K CA 1.851 58.199 56.287 0.100 0.000 0.927 103 K CB 0.025 32.571 32.500 0.077 0.000 0.713 103 K HN 0.474 nan 8.250 nan 0.000 0.443 104 D N 0.338 120.791 120.400 0.089 0.000 2.144 104 D HA -0.110 4.529 4.640 -0.000 0.000 0.200 104 D C 1.786 178.153 176.300 0.111 0.000 0.978 104 D CA 1.099 55.150 54.000 0.084 0.000 0.833 104 D CB 0.074 40.910 40.800 0.060 0.000 0.961 104 D HN 0.284 nan 8.370 nan 0.000 0.470 105 K N 0.550 121.031 120.400 0.136 0.000 2.062 105 K HA 0.025 4.344 4.320 -0.000 0.000 0.205 105 K C 2.077 178.882 176.600 0.341 0.000 1.051 105 K CA 0.944 57.351 56.287 0.201 0.000 0.941 105 K CB -0.019 32.566 32.500 0.141 0.000 0.719 105 K HN -0.015 nan 8.250 nan 0.000 0.440 106 A N 1.196 124.204 122.820 0.314 0.000 2.067 106 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 106 A C 2.018 179.732 177.584 0.216 0.000 1.158 106 A CA 1.269 53.493 52.037 0.312 0.000 0.661 106 A CB -0.372 18.798 19.000 0.282 0.000 0.801 106 A HN 0.225 nan 8.150 nan 0.000 0.452 107 Q N 0.318 120.215 119.800 0.162 0.000 2.248 107 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 107 Q C 1.917 177.971 176.000 0.091 0.000 0.984 107 Q CA 1.941 57.815 55.803 0.118 0.000 0.875 107 Q CB -0.703 28.090 28.738 0.092 0.000 0.910 107 Q HN 0.600 nan 8.270 nan 0.000 0.433 108 A N -0.090 122.763 122.820 0.055 0.000 1.948 108 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 108 A C 1.835 179.372 177.584 -0.078 0.000 1.177 108 A CA 1.832 53.849 52.037 -0.034 0.000 0.636 108 A CB -0.973 17.998 19.000 -0.049 0.000 0.815 108 A HN 0.601 nan 8.150 nan 0.000 0.449 109 H N -0.264 118.843 119.070 0.062 0.000 2.389 109 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 109 H C 2.162 177.611 175.328 0.202 0.000 1.081 109 H CA 1.604 57.762 56.048 0.183 0.000 1.345 109 H CB -0.235 29.642 29.762 0.193 0.000 1.393 109 H HN 0.433 nan 8.280 nan 0.000 0.520 110 I N 0.983 121.692 120.570 0.232 0.000 2.202 110 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 110 I C 2.098 178.283 176.117 0.113 0.000 1.091 110 I CA 1.014 62.406 61.300 0.152 0.000 1.368 110 I CB -1.023 37.040 38.000 0.106 0.000 1.058 110 I HN 0.205 nan 8.210 nan 0.000 0.410 111 E N 1.406 121.652 120.200 0.078 0.000 2.085 111 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 111 E C 2.204 178.820 176.600 0.027 0.000 0.994 111 E CA 1.537 57.960 56.400 0.039 0.000 0.801 111 E CB -0.208 29.501 29.700 0.015 0.000 0.743 111 E HN 0.516 nan 8.360 nan 0.000 0.453 112 A N -0.258 122.580 122.820 0.029 0.000 2.209 112 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 112 A C 1.775 179.414 177.584 0.091 0.000 1.158 112 A CA 1.126 53.148 52.037 -0.026 0.000 0.742 112 A CB -0.244 18.636 19.000 -0.201 0.000 0.790 112 A HN 0.389 nan 8.150 nan 0.000 0.472 113 G N -2.725 106.171 108.800 0.160 0.000 2.192 113 G HA2 0.189 4.149 3.960 -0.000 0.000 0.193 113 G HA3 0.189 4.149 3.960 -0.000 0.000 0.193 113 G C 0.388 175.396 174.900 0.181 0.000 0.999 113 G CA 0.060 45.255 45.100 0.159 0.000 0.659 113 G HN 1.456 nan 8.290 nan 0.000 0.503 114 A N 0.277 123.242 122.820 0.242 0.000 2.407 114 A HA 0.689 5.009 4.320 -0.000 0.000 0.248 114 A C 1.247 178.858 177.584 0.045 0.000 1.082 114 A CA 1.015 53.095 52.037 0.072 0.000 0.785 114 A CB 0.399 19.373 19.000 -0.043 0.000 1.020 114 A HN 0.326 nan 8.150 nan 0.000 0.489 115 K N 0.245 120.642 120.400 -0.006 0.000 2.167 115 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 115 K C 0.062 176.664 176.600 0.003 0.000 1.052 115 K CA 1.112 57.400 56.287 0.002 0.000 0.956 115 K CB 0.040 32.532 32.500 -0.013 0.000 0.735 115 K HN 0.640 nan 8.250 nan 0.000 0.451 116 K N 0.284 120.673 120.400 -0.018 0.000 2.551 116 K HA 0.376 4.695 4.320 -0.000 0.000 0.269 116 K C -1.552 175.029 176.600 -0.032 0.000 0.949 116 K CA -0.691 55.591 56.287 -0.009 0.000 0.849 116 K CB 3.019 35.510 32.500 -0.015 0.000 1.411 116 K HN -0.277 nan 8.250 nan 0.000 0.432 117 V N 2.361 122.274 119.914 -0.001 0.000 2.540 117 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 117 V C -1.175 174.925 176.094 0.010 0.000 1.035 117 V CA -0.926 61.361 62.300 -0.021 0.000 0.873 117 V CB 1.635 33.483 31.823 0.042 0.000 0.992 117 V HN 0.535 nan 8.190 nan 0.000 0.428 118 L N 6.536 127.754 121.223 -0.009 0.000 2.319 118 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 118 L C -0.582 176.324 176.870 0.059 0.000 1.005 118 L CA 0.075 54.934 54.840 0.032 0.000 0.828 118 L CB 1.144 43.215 42.059 0.020 0.000 1.227 118 L HN 0.545 nan 8.230 nan 0.000 0.415 119 I N 3.820 124.453 120.570 0.105 0.000 2.331 119 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 119 I C 0.786 177.015 176.117 0.186 0.000 0.998 119 I CA -0.378 61.009 61.300 0.145 0.000 1.267 119 I CB 1.756 39.849 38.000 0.157 0.000 1.386 119 I HN 0.779 nan 8.210 nan 0.000 0.476 120 S N 4.863 120.693 115.700 0.217 0.000 2.930 120 S HA 0.604 5.074 4.470 -0.000 0.000 0.257 120 S C 0.095 174.858 174.600 0.272 0.000 1.208 120 S CA -0.320 58.082 58.200 0.337 0.000 1.233 120 S CB -0.403 62.996 63.200 0.332 0.000 0.900 120 S HN 0.758 nan 8.310 nan 0.000 0.472 121 A N 0.678 123.626 122.820 0.213 0.000 2.566 121 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 121 A C -3.351 174.296 177.584 0.105 0.000 1.071 121 A CA -1.578 50.519 52.037 0.099 0.000 0.658 121 A CB 0.084 19.121 19.000 0.062 0.000 1.285 121 A HN 0.280 nan 8.150 nan 0.000 0.427 122 P HA 0.432 nan 4.420 nan 0.000 0.267 122 P C -0.531 176.806 177.300 0.062 0.000 1.200 122 P CA 0.515 63.652 63.100 0.061 0.000 0.772 122 P CB 0.925 32.645 31.700 0.034 0.000 0.855 123 A N 1.538 124.397 122.820 0.066 0.000 2.486 123 A HA 0.658 4.977 4.320 -0.000 0.000 0.300 123 A C -0.060 177.557 177.584 0.056 0.000 1.048 123 A CA -0.434 51.644 52.037 0.069 0.000 0.696 123 A CB 0.847 19.903 19.000 0.093 0.000 1.278 123 A HN 0.521 nan 8.150 nan 0.000 0.405 124 T N -0.331 114.252 114.554 0.049 0.000 2.816 124 T HA 0.764 5.114 4.350 -0.000 0.000 0.282 124 T C 0.745 175.474 174.700 0.048 0.000 0.993 124 T CA 0.361 62.485 62.100 0.040 0.000 0.994 124 T CB 1.161 70.047 68.868 0.030 0.000 1.025 124 T HN 2.676 nan 8.240 nan 0.000 0.529 125 G N 0.588 109.413 108.800 0.040 0.000 2.566 125 G HA2 0.009 3.969 3.960 -0.000 0.000 0.599 125 G HA3 0.009 3.969 3.960 -0.000 0.000 0.599 125 G C -0.945 173.980 174.900 0.041 0.000 1.292 125 G CA -0.304 44.821 45.100 0.042 0.000 0.922 125 G HN 1.026 nan 8.290 nan 0.000 0.514 126 D N 0.543 120.968 120.400 0.040 0.000 2.517 126 D HA 0.509 5.148 4.640 -0.000 0.000 0.220 126 D C 0.281 176.607 176.300 0.043 0.000 1.158 126 D CA 0.070 54.092 54.000 0.037 0.000 0.992 126 D CB -0.490 40.329 40.800 0.032 0.000 1.058 126 D HN 1.018 nan 8.370 nan 0.000 0.516 127 L N -0.316 120.934 121.223 0.045 0.000 2.568 127 L HA 0.627 4.967 4.340 -0.000 0.000 0.257 127 L C -0.581 176.319 176.870 0.050 0.000 1.024 127 L CA -1.164 53.706 54.840 0.051 0.000 0.854 127 L CB 0.876 42.973 42.059 0.063 0.000 1.460 127 L HN -0.209 nan 8.230 nan 0.000 0.409 128 K N -0.076 120.356 120.400 0.054 0.000 2.185 128 K HA 0.663 4.983 4.320 -0.000 0.000 0.271 128 K C -0.732 175.905 176.600 0.063 0.000 1.013 128 K CA -0.457 55.861 56.287 0.052 0.000 0.943 128 K CB 1.121 33.653 32.500 0.054 0.000 0.998 128 K HN 0.708 nan 8.250 nan 0.000 0.468 129 T N 3.458 118.046 114.554 0.057 0.000 2.772 129 T HA 0.391 4.741 4.350 -0.000 0.000 0.288 129 T C -0.420 174.320 174.700 0.067 0.000 0.994 129 T CA -0.648 61.493 62.100 0.068 0.000 0.951 129 T CB 0.408 69.312 68.868 0.059 0.000 0.933 129 T HN 0.254 nan 8.240 nan 0.000 0.447 130 I N 3.937 124.560 120.570 0.088 0.000 2.406 130 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 130 I C -0.221 175.958 176.117 0.103 0.000 0.999 130 I CA -1.026 60.328 61.300 0.091 0.000 1.124 130 I CB 1.679 39.751 38.000 0.120 0.000 1.289 130 I HN 0.296 nan 8.210 nan 0.000 0.441 131 V N 6.861 126.824 119.914 0.082 0.000 2.347 131 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 131 V C -0.030 176.132 176.094 0.114 0.000 1.021 131 V CA -0.770 61.587 62.300 0.094 0.000 0.847 131 V CB 1.433 33.286 31.823 0.051 0.000 0.990 131 V HN 0.490 nan 8.190 nan 0.000 0.444 132 F N 5.813 125.766 119.950 0.005 0.000 2.572 132 F HA 0.184 4.711 4.527 -0.000 0.000 0.370 132 F C 1.452 177.286 175.800 0.055 0.000 1.103 132 F CA 0.778 58.763 58.000 -0.025 0.000 1.286 132 F CB 0.235 39.134 39.000 -0.169 0.000 1.105 132 F HN 0.737 nan 8.300 nan 0.000 0.583 133 N N 2.155 120.685 118.700 -0.283 0.000 2.863 133 N HA -0.219 4.520 4.740 -0.000 0.000 0.245 133 N C 0.673 176.147 175.510 -0.060 0.000 1.001 133 N CA 1.568 54.563 53.050 -0.091 0.000 0.901 133 N CB -1.147 37.388 38.487 0.080 0.000 1.124 133 N HN 0.732 nan 8.380 nan 0.000 0.582 134 T N -0.801 113.712 114.554 -0.068 0.000 3.085 134 T HA 0.086 4.435 4.350 -0.000 0.000 0.241 134 T C 1.067 175.680 174.700 -0.145 0.000 0.988 134 T CA 0.874 62.914 62.100 -0.100 0.000 1.117 134 T CB 0.224 69.045 68.868 -0.078 0.000 0.978 134 T HN 0.441 nan 8.240 nan 0.000 0.454 135 N N 1.263 119.878 118.700 -0.141 0.000 2.390 135 N HA -0.015 4.725 4.740 -0.000 0.000 0.259 135 N C 0.854 176.244 175.510 -0.200 0.000 1.395 135 N CA -0.234 52.711 53.050 -0.175 0.000 0.852 135 N CB -0.761 37.672 38.487 -0.089 0.000 1.371 135 N HN 0.527 nan 8.380 nan 0.000 0.491 136 H N -0.118 118.766 119.070 -0.309 0.000 2.489 136 H HA 0.027 4.583 4.556 -0.000 0.000 0.293 136 H C 0.520 175.693 175.328 -0.258 0.000 1.066 136 H CA 0.813 56.663 56.048 -0.331 0.000 1.305 136 H CB 0.043 29.419 29.762 -0.644 0.000 1.386 136 H HN 0.321 nan 8.280 nan 0.000 0.551 137 Q N 0.668 120.075 119.800 -0.654 0.000 2.472 137 Q HA -0.036 4.304 4.340 -0.000 0.000 0.208 137 Q C 1.351 177.294 176.000 -0.095 0.000 0.958 137 Q CA 0.435 56.030 55.803 -0.347 0.000 0.932 137 Q CB 0.173 28.665 28.738 -0.410 0.000 1.007 137 Q HN 0.678 nan 8.270 nan 0.000 0.508 138 E N 0.399 120.546 120.200 -0.088 0.000 2.418 138 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 138 E C -0.128 176.499 176.600 0.044 0.000 1.026 138 E CA 0.093 56.482 56.400 -0.019 0.000 0.862 138 E CB 0.174 29.858 29.700 -0.028 0.000 0.799 138 E HN 0.285 nan 8.360 nan 0.000 0.518 139 L N 1.627 122.916 121.223 0.110 0.000 2.367 139 L HA 0.039 4.379 4.340 -0.000 0.000 0.275 139 L C 0.635 177.585 176.870 0.133 0.000 1.129 139 L CA -0.248 54.685 54.840 0.154 0.000 0.839 139 L CB 0.653 42.871 42.059 0.265 0.000 1.133 139 L HN 0.080 nan 8.230 nan 0.000 0.453 140 D N -0.101 120.343 120.400 0.073 0.000 2.474 140 D HA 0.161 4.801 4.640 -0.000 0.000 0.213 140 D C 1.144 177.452 176.300 0.013 0.000 1.120 140 D CA 0.448 54.472 54.000 0.041 0.000 0.836 140 D CB 0.907 41.724 40.800 0.028 0.000 1.019 140 D HN 0.661 nan 8.370 nan 0.000 0.507 141 G N 0.379 109.188 108.800 0.014 0.000 2.176 141 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.232 141 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.232 141 G C 1.139 176.041 174.900 0.003 0.000 0.986 141 G CA 0.610 45.705 45.100 -0.007 0.000 0.643 141 G HN 0.747 nan 8.290 nan 0.000 0.522 142 S N -0.210 115.498 115.700 0.013 0.000 2.558 142 S HA 0.356 4.825 4.470 -0.000 0.000 0.217 142 S C 0.597 175.211 174.600 0.023 0.000 0.975 142 S CA 0.851 59.061 58.200 0.016 0.000 0.912 142 S CB 0.326 63.536 63.200 0.016 0.000 0.776 142 S HN 0.484 nan 8.310 nan 0.000 0.526 143 E N 2.060 122.278 120.200 0.030 0.000 2.373 143 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 143 E C 1.188 177.809 176.600 0.035 0.000 1.032 143 E CA 0.469 56.892 56.400 0.038 0.000 0.889 143 E CB 1.018 30.748 29.700 0.050 0.000 0.984 143 E HN 0.457 nan 8.360 nan 0.000 0.425 144 T N -1.832 112.746 114.554 0.040 0.000 3.000 144 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 144 T C 0.458 175.189 174.700 0.052 0.000 1.034 144 T CA -0.192 61.933 62.100 0.042 0.000 1.060 144 T CB 0.343 69.238 68.868 0.045 0.000 0.983 144 T HN 0.153 nan 8.240 nan 0.000 0.482 145 V N 1.961 121.912 119.914 0.061 0.000 2.525 145 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 145 V C -0.974 175.164 176.094 0.074 0.000 1.034 145 V CA -0.887 61.457 62.300 0.074 0.000 0.863 145 V CB 1.970 33.847 31.823 0.089 0.000 0.999 145 V HN 0.232 nan 8.190 nan 0.000 0.423 146 V N 2.779 122.739 119.914 0.077 0.000 2.789 146 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 146 V C -0.027 176.123 176.094 0.094 0.000 1.073 146 V CA -0.522 61.827 62.300 0.083 0.000 0.921 146 V CB 2.424 34.297 31.823 0.084 0.000 1.009 146 V HN 0.858 nan 8.190 nan 0.000 0.426 147 S N 2.117 117.876 115.700 0.099 0.000 2.508 147 S HA 0.536 5.006 4.470 -0.000 0.000 0.284 147 S C 1.010 175.688 174.600 0.131 0.000 1.192 147 S CA 0.196 58.466 58.200 0.117 0.000 1.070 147 S CB 1.363 64.628 63.200 0.107 0.000 1.004 147 S HN 1.109 nan 8.310 nan 0.000 0.493 148 G N 2.613 111.513 108.800 0.167 0.000 3.233 148 G HA2 0.502 4.462 3.960 -0.000 0.000 0.227 148 G HA3 0.502 4.462 3.960 -0.000 0.000 0.227 148 G C 0.762 175.833 174.900 0.284 0.000 1.175 148 G CA 0.392 45.598 45.100 0.177 0.000 0.781 148 G HN 1.583 nan 8.290 nan 0.000 0.542 149 A N -0.435 122.529 122.820 0.240 0.000 6.226 149 A HA 0.081 4.401 4.320 -0.000 0.000 0.254 149 A C 0.846 178.571 177.584 0.235 0.000 2.160 149 A CA 0.753 52.915 52.037 0.209 0.000 0.705 149 A CB -1.629 17.476 19.000 0.174 0.000 1.036 149 A HN 1.911 nan 8.150 nan 0.000 0.366 150 S N -1.223 114.545 115.700 0.112 0.000 2.739 150 S HA 0.691 5.161 4.470 -0.000 0.000 0.306 150 S C 1.434 176.002 174.600 -0.054 0.000 1.115 150 S CA 0.434 58.570 58.200 -0.107 0.000 0.985 150 S CB 1.225 64.394 63.200 -0.052 0.000 1.133 150 S HN 2.394 nan 8.310 nan 0.000 0.541 151 G N 0.759 109.455 108.800 -0.173 0.000 2.446 151 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.217 151 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.217 151 G C 1.171 176.065 174.900 -0.011 0.000 1.168 151 G CA 1.527 46.735 45.100 0.180 0.000 0.771 151 G HN 0.749 nan 8.290 nan 0.000 0.551 152 T N 1.137 115.699 114.554 0.014 0.000 2.684 152 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 152 T C 2.624 177.204 174.700 -0.201 0.000 1.036 152 T CA 1.891 63.873 62.100 -0.197 0.000 1.148 152 T CB -0.722 68.191 68.868 0.075 0.000 0.863 152 T HN 0.333 nan 8.240 nan 0.000 0.436 153 T N 2.655 117.172 114.554 -0.061 0.000 2.720 153 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 153 T C 1.955 176.630 174.700 -0.041 0.000 1.037 153 T CA 1.058 63.138 62.100 -0.032 0.000 1.144 153 T CB -0.423 68.460 68.868 0.025 0.000 0.864 153 T HN 0.427 nan 8.240 nan 0.000 0.444 154 N N 1.234 119.939 118.700 0.008 0.000 2.223 154 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 154 N C 2.264 177.738 175.510 -0.060 0.000 1.016 154 N CA 1.583 54.652 53.050 0.032 0.000 0.863 154 N CB -0.218 38.365 38.487 0.160 0.000 0.983 154 N HN 0.549 nan 8.380 nan 0.000 0.429 155 S N 0.739 116.287 115.700 -0.252 0.000 2.406 155 S HA -0.064 4.405 4.470 -0.000 0.000 0.228 155 S C 1.928 176.432 174.600 -0.159 0.000 1.020 155 S CA 0.442 58.465 58.200 -0.294 0.000 0.965 155 S CB -0.207 62.459 63.200 -0.891 0.000 0.798 155 S HN 0.217 nan 8.310 nan 0.000 0.488 156 L N 1.431 122.555 121.223 -0.166 0.000 2.253 156 L HA 0.503 4.843 4.340 -0.000 0.000 0.205 156 L C 2.566 179.366 176.870 -0.118 0.000 1.078 156 L CA 1.238 56.013 54.840 -0.108 0.000 0.805 156 L CB -1.107 40.899 42.059 -0.087 0.000 0.963 156 L HN 0.278 nan 8.230 nan 0.000 0.459 157 A N 1.283 124.032 122.820 -0.118 0.000 1.873 157 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 157 A C -0.060 177.398 177.584 -0.209 0.000 1.193 157 A CA 2.111 54.075 52.037 -0.122 0.000 0.629 157 A CB -2.220 16.731 19.000 -0.081 0.000 0.826 157 A HN 0.504 nan 8.150 nan 0.000 0.447 158 P HA -0.056 nan 4.420 nan 0.000 0.219 158 P C 1.585 178.471 177.300 -0.689 0.000 1.150 158 P CA 1.278 64.016 63.100 -0.602 0.000 0.814 158 P CB -0.203 30.895 31.700 -1.004 0.000 0.787 159 V N 1.070 120.667 119.914 -0.529 0.000 2.307 159 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 159 V C 2.856 178.896 176.094 -0.089 0.000 1.045 159 V CA 2.275 64.454 62.300 -0.201 0.000 1.024 159 V CB -1.729 30.129 31.823 0.057 0.000 0.651 159 V HN 0.093 nan 8.190 nan 0.000 0.449 160 A N -0.287 122.482 122.820 -0.085 0.000 1.902 160 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 160 A C 2.339 179.898 177.584 -0.042 0.000 1.181 160 A CA 2.181 54.194 52.037 -0.041 0.000 0.623 160 A CB -0.513 18.463 19.000 -0.040 0.000 0.818 160 A HN 0.515 nan 8.150 nan 0.000 0.443 161 K N -0.265 120.084 120.400 -0.086 0.000 2.009 161 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 161 K C 1.857 178.428 176.600 -0.049 0.000 1.049 161 K CA 1.855 58.097 56.287 -0.075 0.000 0.929 161 K CB -0.339 32.097 32.500 -0.106 0.000 0.714 161 K HN 0.234 nan 8.250 nan 0.000 0.440 162 V N 1.798 121.681 119.914 -0.053 0.000 2.343 162 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 162 V C 2.372 178.520 176.094 0.091 0.000 1.051 162 V CA 1.665 63.966 62.300 0.002 0.000 1.036 162 V CB -0.368 31.470 31.823 0.025 0.000 0.654 162 V HN 0.336 nan 8.190 nan 0.000 0.451 163 L N 0.137 121.438 121.223 0.130 0.000 2.012 163 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 163 L C 2.467 179.468 176.870 0.218 0.000 1.073 163 L CA 2.289 57.282 54.840 0.255 0.000 0.748 163 L CB -0.699 41.437 42.059 0.128 0.000 0.891 163 L HN 0.439 nan 8.230 nan 0.000 0.431 164 N N -0.162 118.589 118.700 0.086 0.000 2.106 164 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 164 N C 1.500 177.013 175.510 0.005 0.000 1.029 164 N CA 1.530 54.608 53.050 0.046 0.000 0.848 164 N CB -0.031 38.463 38.487 0.012 0.000 1.007 164 N HN 0.175 nan 8.380 nan 0.000 0.423 165 D N -0.148 120.234 120.400 -0.030 0.000 2.144 165 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 165 D C 0.865 177.076 176.300 -0.148 0.000 0.984 165 D CA 1.125 55.078 54.000 -0.077 0.000 0.834 165 D CB -0.266 40.485 40.800 -0.082 0.000 0.955 165 D HN 0.398 nan 8.370 nan 0.000 0.465 166 D N -1.651 118.605 120.400 -0.241 0.000 2.301 166 D HA 0.063 4.702 4.640 -0.000 0.000 0.206 166 D C 1.057 176.874 176.300 -0.804 0.000 0.979 166 D CA 0.363 54.008 54.000 -0.592 0.000 0.874 166 D CB 0.162 40.408 40.800 -0.923 0.000 0.968 166 D HN 0.212 nan 8.370 nan 0.000 0.510 167 F N -0.653 119.288 119.950 -0.015 0.000 2.834 167 F HA 0.366 4.892 4.527 -0.000 0.000 0.332 167 F C 0.924 176.719 175.800 -0.008 0.000 1.056 167 F CA 0.018 58.012 58.000 -0.009 0.000 1.178 167 F CB 0.713 39.711 39.000 -0.004 0.000 1.037 167 F HN -0.129 nan 8.300 nan 0.000 0.580 168 G N 2.557 111.432 108.800 0.126 0.000 3.313 168 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.563 168 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.563 168 G C -0.958 173.992 174.900 0.084 0.000 1.037 168 G CA -0.745 44.398 45.100 0.073 0.000 0.848 168 G HN 0.229 nan 8.290 nan 0.000 0.416 169 L N 4.173 125.432 121.223 0.061 0.000 2.315 169 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 169 L C 1.312 178.200 176.870 0.029 0.000 1.089 169 L CA 0.124 54.992 54.840 0.048 0.000 0.833 169 L CB 1.360 43.440 42.059 0.035 0.000 1.170 169 L HN 0.417 nan 8.230 nan 0.000 0.442 170 V N 4.008 123.938 119.914 0.026 0.000 2.300 170 V HA 0.082 4.202 4.120 -0.000 0.000 0.241 170 V C 0.612 176.712 176.094 0.011 0.000 1.034 170 V CA 1.390 63.700 62.300 0.017 0.000 1.021 170 V CB -0.636 31.196 31.823 0.015 0.000 0.662 170 V HN 0.952 nan 8.190 nan 0.000 0.458 171 E N -1.305 118.901 120.200 0.009 0.000 2.409 171 E HA 0.581 4.931 4.350 -0.000 0.000 0.280 171 E C -0.702 175.900 176.600 0.003 0.000 1.079 171 E CA -0.383 56.020 56.400 0.005 0.000 0.840 171 E CB 1.743 31.445 29.700 0.003 0.000 1.309 171 E HN 0.247 nan 8.360 nan 0.000 0.447 172 G N 0.546 109.347 108.800 0.001 0.000 2.623 172 G HA2 0.575 4.535 3.960 -0.000 0.000 0.290 172 G HA3 0.575 4.535 3.960 -0.000 0.000 0.290 172 G C -1.723 173.176 174.900 -0.002 0.000 1.437 172 G CA -0.880 44.220 45.100 -0.001 0.000 0.798 172 G HN 0.375 nan 8.290 nan 0.000 0.488 173 L N 0.633 121.855 121.223 -0.003 0.000 2.401 173 L HA 0.707 5.046 4.340 -0.000 0.000 0.266 173 L C -0.321 176.547 176.870 -0.004 0.000 0.991 173 L CA -0.805 54.033 54.840 -0.004 0.000 0.818 173 L CB 2.531 44.588 42.059 -0.005 0.000 1.321 173 L HN 0.603 nan 8.230 nan 0.000 0.413 174 M N 1.672 121.271 119.600 -0.002 0.000 2.465 174 M HA 0.576 5.055 4.480 -0.000 0.000 0.316 174 M C -1.438 174.864 176.300 0.003 0.000 1.121 174 M CA -0.089 55.211 55.300 -0.000 0.000 0.934 174 M CB 2.301 34.903 32.600 0.003 0.000 1.692 174 M HN 0.520 nan 8.290 nan 0.000 0.444 175 T N 2.099 116.654 114.554 0.003 0.000 2.848 175 T HA 0.341 4.691 4.350 -0.000 0.000 0.285 175 T C -0.925 173.792 174.700 0.029 0.000 0.995 175 T CA -0.385 61.722 62.100 0.013 0.000 0.970 175 T CB 1.610 70.478 68.868 0.001 0.000 0.976 175 T HN 0.697 nan 8.240 nan 0.000 0.441 176 T N 3.656 118.252 114.554 0.070 0.000 2.743 176 T HA 0.518 4.867 4.350 -0.000 0.000 0.292 176 T C -0.200 174.572 174.700 0.119 0.000 0.972 176 T CA -0.628 61.549 62.100 0.128 0.000 0.967 176 T CB -0.410 68.613 68.868 0.258 0.000 0.926 176 T HN 0.341 nan 8.240 nan 0.000 0.459 177 I N 6.819 127.423 120.570 0.057 0.000 2.347 177 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 177 I C 0.595 176.745 176.117 0.056 0.000 1.090 177 I CA -0.201 61.128 61.300 0.048 0.000 1.314 177 I CB 0.167 38.163 38.000 -0.005 0.000 1.423 177 I HN 0.543 nan 8.210 nan 0.000 0.503 178 H N 5.544 124.615 119.070 0.003 0.000 2.538 178 H HA 0.698 5.254 4.556 -0.001 0.000 0.353 178 H C -0.559 174.761 175.328 -0.014 0.000 1.109 178 H CA -0.894 55.141 56.048 -0.022 0.000 1.192 178 H CB 1.995 31.771 29.762 0.024 0.000 1.555 178 H HN 0.655 nan 8.280 nan 0.000 0.518 179 A N 4.017 126.854 122.820 0.028 0.000 2.466 179 A HA 0.203 4.523 4.320 -0.000 0.000 0.238 179 A C -0.498 177.217 177.584 0.219 0.000 1.074 179 A CA -0.242 51.820 52.037 0.041 0.000 0.774 179 A CB -0.377 18.526 19.000 -0.163 0.000 1.015 179 A HN 0.665 nan 8.150 nan 0.000 0.498 180 Y N 0.223 120.594 120.300 0.118 0.000 2.326 180 Y HA 0.555 5.104 4.550 -0.001 0.000 0.333 180 Y C 0.658 176.609 175.900 0.086 0.000 1.240 180 Y CA -0.263 57.887 58.100 0.083 0.000 1.365 180 Y CB 0.206 38.694 38.460 0.047 0.000 1.289 180 Y HN 0.756 nan 8.280 nan 0.000 0.548 181 T N -1.827 112.854 114.554 0.213 0.000 2.858 181 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 181 T C 1.034 175.836 174.700 0.171 0.000 1.052 181 T CA -0.579 61.596 62.100 0.125 0.000 1.009 181 T CB 1.189 70.103 68.868 0.077 0.000 1.241 181 T HN 0.908 nan 8.240 nan 0.000 0.542 182 G N -0.562 108.313 108.800 0.126 0.000 2.535 182 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 182 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 182 G C 0.838 175.816 174.900 0.130 0.000 1.122 182 G CA 0.596 45.774 45.100 0.131 0.000 0.769 182 G HN 0.814 nan 8.290 nan 0.000 0.549 183 D N -0.598 119.877 120.400 0.123 0.000 2.349 183 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 183 D C 1.270 177.697 176.300 0.211 0.000 1.029 183 D CA 0.129 54.218 54.000 0.147 0.000 0.879 183 D CB 0.203 41.068 40.800 0.109 0.000 0.906 183 D HN 0.337 nan 8.370 nan 0.000 0.528 184 Q N 0.060 119.954 119.800 0.157 0.000 2.214 184 Q HA 0.323 4.663 4.340 -0.000 0.000 0.251 184 Q C -0.492 175.582 176.000 0.123 0.000 0.936 184 Q CA -0.877 55.002 55.803 0.126 0.000 0.894 184 Q CB 1.141 29.930 28.738 0.085 0.000 1.252 184 Q HN 0.034 nan 8.270 nan 0.000 0.448 185 N N 0.228 118.991 118.700 0.105 0.000 2.530 185 N HA 0.093 4.832 4.740 -0.000 0.000 0.277 185 N C 0.473 175.992 175.510 0.015 0.000 1.168 185 N CA 0.072 53.166 53.050 0.072 0.000 0.979 185 N CB 1.150 39.682 38.487 0.076 0.000 1.141 185 N HN 0.525 nan 8.380 nan 0.000 0.459 186 T N 0.482 115.042 114.554 0.010 0.000 2.674 186 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 186 T C 0.614 175.292 174.700 -0.036 0.000 1.039 186 T CA 1.250 63.337 62.100 -0.023 0.000 1.150 186 T CB 0.062 68.929 68.868 -0.001 0.000 0.864 186 T HN 0.399 nan 8.240 nan 0.000 0.427 187 Q N 1.234 121.025 119.800 -0.014 0.000 2.351 187 Q HA 0.284 4.624 4.340 -0.000 0.000 0.273 187 Q C -1.124 174.873 176.000 -0.004 0.000 1.077 187 Q CA -0.694 55.100 55.803 -0.015 0.000 0.843 187 Q CB 1.108 29.842 28.738 -0.008 0.000 1.367 187 Q HN 0.246 nan 8.270 nan 0.000 0.449 188 D N 1.450 121.845 120.400 -0.008 0.000 2.661 188 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 188 D C -0.576 175.731 176.300 0.012 0.000 1.196 188 D CA 0.778 54.779 54.000 0.001 0.000 0.881 188 D CB 0.154 40.953 40.800 -0.003 0.000 1.141 188 D HN 0.539 nan 8.370 nan 0.000 0.530 189 A N 3.696 126.533 122.820 0.027 0.000 2.612 189 A HA 0.613 4.933 4.320 -0.000 0.000 0.293 189 A C -2.806 174.809 177.584 0.052 0.000 1.075 189 A CA -1.470 50.586 52.037 0.033 0.000 0.680 189 A CB 1.212 20.229 19.000 0.029 0.000 1.279 189 A HN 0.205 nan 8.150 nan 0.000 0.411 190 P HA 0.065 nan 4.420 nan 0.000 0.265 190 P C -0.784 176.561 177.300 0.075 0.000 1.187 190 P CA 0.560 63.691 63.100 0.051 0.000 0.766 190 P CB 0.149 31.863 31.700 0.024 0.000 0.820 191 H N 3.277 122.349 119.070 0.003 0.000 2.458 191 H HA 0.240 4.796 4.556 -0.000 0.000 0.330 191 H C 1.258 176.590 175.328 0.006 0.000 1.111 191 H CA -0.553 55.497 56.048 0.004 0.000 1.245 191 H CB 1.042 30.803 29.762 -0.001 0.000 1.456 191 H HN 0.317 nan 8.280 nan 0.000 0.488 192 R N 2.777 122.916 120.500 -0.601 0.000 2.096 192 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 192 R C 1.012 177.210 176.300 -0.170 0.000 1.139 192 R CA 1.843 57.749 56.100 -0.324 0.000 0.952 192 R CB 0.198 30.280 30.300 -0.363 0.000 0.854 192 R HN 0.513 nan 8.270 nan 0.000 0.436 193 K N -1.208 119.111 120.400 -0.136 0.000 2.446 193 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 193 K C 0.319 177.017 176.600 0.165 0.000 1.027 193 K CA 0.467 56.799 56.287 0.075 0.000 1.166 193 K CB 1.050 33.618 32.500 0.114 0.000 0.869 193 K HN 0.431 nan 8.250 nan 0.000 0.504 194 G N 1.765 110.676 108.800 0.184 0.000 2.166 194 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 194 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 194 G C -0.323 174.637 174.900 0.099 0.000 0.986 194 G CA 0.325 45.496 45.100 0.119 0.000 0.683 194 G HN 0.450 nan 8.290 nan 0.000 0.527 195 D N 0.410 120.884 120.400 0.123 0.000 2.336 195 D HA 0.259 4.898 4.640 -0.000 0.000 0.249 195 D C 1.539 177.775 176.300 -0.107 0.000 1.213 195 D CA -0.252 53.703 54.000 -0.075 0.000 0.870 195 D CB 0.397 41.048 40.800 -0.249 0.000 1.076 195 D HN 0.357 nan 8.370 nan 0.000 0.483 196 K N 2.583 122.952 120.400 -0.052 0.000 2.362 196 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 196 K C 1.611 178.174 176.600 -0.061 0.000 1.046 196 K CA 0.723 56.989 56.287 -0.035 0.000 0.952 196 K CB 0.583 33.072 32.500 -0.018 0.000 0.753 196 K HN 0.331 nan 8.250 nan 0.000 0.466 197 R N -0.145 120.296 120.500 -0.099 0.000 2.123 197 R HA 0.130 4.469 4.340 -0.000 0.000 0.209 197 R C 1.996 178.211 176.300 -0.142 0.000 1.078 197 R CA 0.212 56.254 56.100 -0.097 0.000 1.028 197 R CB 0.102 30.355 30.300 -0.079 0.000 0.939 197 R HN -0.012 nan 8.270 nan 0.000 0.463 198 R N 0.669 121.010 120.500 -0.265 0.000 2.285 198 R HA 0.012 4.351 4.340 -0.000 0.000 0.213 198 R C 1.881 178.030 176.300 -0.252 0.000 1.068 198 R CA 0.842 56.731 56.100 -0.352 0.000 1.004 198 R CB -0.069 29.840 30.300 -0.652 0.000 0.873 198 R HN 0.173 nan 8.270 nan 0.000 0.467 199 A N 1.015 123.737 122.820 -0.163 0.000 2.067 199 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 199 A C 0.793 178.383 177.584 0.011 0.000 1.158 199 A CA 0.791 52.843 52.037 0.026 0.000 0.661 199 A CB 0.003 19.030 19.000 0.045 0.000 0.801 199 A HN 0.022 nan 8.150 nan 0.000 0.452 200 R N -0.608 119.876 120.500 -0.027 0.000 2.528 200 R HA 0.500 4.840 4.340 -0.000 0.000 0.271 200 R C 0.295 176.574 176.300 -0.035 0.000 1.056 200 R CA 0.052 56.137 56.100 -0.026 0.000 1.117 200 R CB -0.085 30.194 30.300 -0.034 0.000 1.085 200 R HN 0.206 nan 8.270 nan 0.000 0.530 201 A N 1.546 124.341 122.820 -0.043 0.000 2.550 201 A HA 0.140 4.460 4.320 -0.000 0.000 0.263 201 A C 1.406 178.919 177.584 -0.119 0.000 1.065 201 A CA 0.806 52.799 52.037 -0.072 0.000 0.786 201 A CB -0.315 18.647 19.000 -0.065 0.000 0.985 201 A HN 0.820 nan 8.150 nan 0.000 0.518 202 A N 3.139 125.852 122.820 -0.178 0.000 1.933 202 A HA 0.161 4.480 4.320 -0.000 0.000 0.218 202 A C 2.012 179.334 177.584 -0.437 0.000 1.175 202 A CA 1.905 53.777 52.037 -0.275 0.000 0.628 202 A CB -0.304 18.494 19.000 -0.337 0.000 0.814 202 A HN 1.774 nan 8.150 nan 0.000 0.444 203 A N -1.138 121.389 122.820 -0.487 0.000 2.423 203 A HA 0.332 4.651 4.320 -0.000 0.000 0.246 203 A C 0.839 178.319 177.584 -0.174 0.000 1.278 203 A CA 0.172 51.935 52.037 -0.458 0.000 0.903 203 A CB 0.122 18.840 19.000 -0.471 0.000 0.997 203 A HN 0.311 nan 8.150 nan 0.000 0.510 204 E N -0.123 120.000 120.200 -0.129 0.000 2.714 204 E HA 0.168 4.518 4.350 -0.000 0.000 0.219 204 E C -1.100 175.474 176.600 -0.044 0.000 0.979 204 E CA -0.020 56.340 56.400 -0.066 0.000 1.092 204 E CB 0.087 29.752 29.700 -0.057 0.000 1.049 204 E HN 0.657 nan 8.360 nan 0.000 0.487 205 N N 0.214 118.888 118.700 -0.043 0.000 2.308 205 N HA 0.390 5.130 4.740 -0.000 0.000 0.283 205 N C -0.980 174.528 175.510 -0.003 0.000 1.105 205 N CA -0.551 52.485 53.050 -0.023 0.000 0.840 205 N CB 2.217 40.686 38.487 -0.030 0.000 1.633 205 N HN -0.127 nan 8.380 nan 0.000 0.476 206 I N 2.173 122.745 120.570 0.004 0.000 2.396 206 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 206 I C -0.403 175.716 176.117 0.004 0.000 1.056 206 I CA 0.047 61.355 61.300 0.013 0.000 1.365 206 I CB 0.260 38.268 38.000 0.013 0.000 1.407 206 I HN 0.334 nan 8.210 nan 0.000 0.509 207 I N 8.902 129.476 120.570 0.007 0.000 2.437 207 I HA 0.314 4.484 4.170 -0.000 0.000 0.279 207 I C -2.349 173.762 176.117 -0.009 0.000 1.028 207 I CA -2.098 59.197 61.300 -0.008 0.000 1.142 207 I CB 1.321 39.310 38.000 -0.018 0.000 1.266 207 I HN 0.233 nan 8.210 nan 0.000 0.461 208 P HA 0.118 nan 4.420 nan 0.000 0.269 208 P C -0.774 176.508 177.300 -0.030 0.000 1.209 208 P CA 0.041 63.132 63.100 -0.015 0.000 0.776 208 P CB 0.627 32.318 31.700 -0.015 0.000 0.876 209 N N -0.539 118.143 118.700 -0.030 0.000 2.961 209 N HA 0.240 4.980 4.740 -0.000 0.000 0.245 209 N C -1.207 174.280 175.510 -0.039 0.000 1.404 209 N CA -0.468 52.554 53.050 -0.047 0.000 0.880 209 N CB 1.547 39.992 38.487 -0.071 0.000 1.461 209 N HN 0.395 nan 8.380 nan 0.000 0.510 210 S N -0.276 115.398 115.700 -0.043 0.000 2.646 210 S HA 0.609 5.079 4.470 -0.000 0.000 0.276 210 S C -0.210 174.369 174.600 -0.035 0.000 1.222 210 S CA -0.252 57.929 58.200 -0.031 0.000 1.014 210 S CB 1.897 65.080 63.200 -0.029 0.000 0.991 210 S HN 0.504 nan 8.310 nan 0.000 0.533 211 T N -0.129 114.413 114.554 -0.021 0.000 2.956 211 T HA 0.574 4.924 4.350 -0.000 0.000 0.312 211 T C 0.901 175.596 174.700 -0.007 0.000 1.151 211 T CA -0.096 61.994 62.100 -0.017 0.000 1.024 211 T CB 1.054 69.920 68.868 -0.004 0.000 1.140 211 T HN 0.869 nan 8.240 nan 0.000 0.473 212 G N 1.549 110.345 108.800 -0.006 0.000 2.712 212 G HA2 0.282 4.242 3.960 -0.000 0.000 0.212 212 G HA3 0.282 4.242 3.960 -0.000 0.000 0.212 212 G C 1.712 176.614 174.900 0.002 0.000 1.142 212 G CA 0.896 45.995 45.100 -0.002 0.000 0.789 212 G HN 1.067 nan 8.290 nan 0.000 0.535 213 A N 1.514 124.336 122.820 0.004 0.000 1.906 213 A HA -0.089 4.231 4.320 -0.000 0.000 0.222 213 A C 2.765 180.347 177.584 -0.003 0.000 1.282 213 A CA 3.043 55.081 52.037 0.002 0.000 0.675 213 A CB -1.002 18.000 19.000 0.003 0.000 0.838 213 A HN 0.911 nan 8.150 nan 0.000 0.469 214 A N -1.568 121.250 122.820 -0.002 0.000 1.903 214 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 214 A C 2.108 179.690 177.584 -0.003 0.000 1.185 214 A CA 1.761 53.795 52.037 -0.005 0.000 0.628 214 A CB -0.392 18.606 19.000 -0.003 0.000 0.830 214 A HN 0.539 nan 8.150 nan 0.000 0.446 215 K N -0.197 120.202 120.400 -0.001 0.000 2.032 215 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 215 K C 1.588 178.188 176.600 0.001 0.000 1.048 215 K CA 1.392 57.678 56.287 -0.001 0.000 0.927 215 K CB -0.240 32.260 32.500 -0.000 0.000 0.712 215 K HN 0.391 nan 8.250 nan 0.000 0.441 216 A N 0.258 123.080 122.820 0.003 0.000 2.337 216 A HA 0.077 4.397 4.320 -0.000 0.000 0.227 216 A C 1.473 179.060 177.584 0.004 0.000 1.259 216 A CA -0.054 51.987 52.037 0.006 0.000 0.870 216 A CB -0.282 18.724 19.000 0.011 0.000 0.927 216 A HN 0.321 nan 8.150 nan 0.000 0.497 217 I N 0.418 120.987 120.570 -0.001 0.000 2.335 217 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 217 I C 2.247 178.360 176.117 -0.007 0.000 1.129 217 I CA 1.380 62.676 61.300 -0.007 0.000 1.402 217 I CB -0.469 37.523 38.000 -0.014 0.000 1.069 217 I HN 0.298 nan 8.210 nan 0.000 0.424 218 G N -0.326 108.471 108.800 -0.004 0.000 2.501 218 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 218 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 218 G C 1.753 176.652 174.900 -0.002 0.000 1.114 218 G CA 0.646 45.743 45.100 -0.004 0.000 0.757 218 G HN 0.384 nan 8.290 nan 0.000 0.559 219 K N -0.555 119.847 120.400 0.003 0.000 2.296 219 K HA 0.150 4.469 4.320 -0.000 0.000 0.200 219 K C 2.243 178.846 176.600 0.006 0.000 1.048 219 K CA 0.346 56.638 56.287 0.008 0.000 0.966 219 K CB 0.271 32.782 32.500 0.018 0.000 0.754 219 K HN 0.247 nan 8.250 nan 0.000 0.466 220 V N 0.816 120.730 119.914 -0.000 0.000 2.672 220 V HA 0.083 4.202 4.120 -0.000 0.000 0.242 220 V C 0.819 176.898 176.094 -0.026 0.000 1.059 220 V CA 0.718 63.013 62.300 -0.009 0.000 1.081 220 V CB 0.184 32.003 31.823 -0.007 0.000 0.752 220 V HN 0.135 nan 8.190 nan 0.000 0.472 221 I N 1.036 121.591 120.570 -0.026 0.000 2.502 221 I HA 0.268 4.438 4.170 -0.000 0.000 0.276 221 I C -2.050 174.053 176.117 -0.023 0.000 1.057 221 I CA -1.613 59.668 61.300 -0.032 0.000 1.163 221 I CB 1.768 39.745 38.000 -0.038 0.000 1.288 221 I HN 0.084 nan 8.210 nan 0.000 0.479 222 P HA -0.204 nan 4.420 nan 0.000 0.218 222 P C 1.311 178.603 177.300 -0.015 0.000 1.148 222 P CA 1.182 64.273 63.100 -0.015 0.000 0.822 222 P CB 0.104 31.795 31.700 -0.015 0.000 0.784 223 E N 0.779 120.968 120.200 -0.019 0.000 2.515 223 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 223 E C 1.280 177.872 176.600 -0.012 0.000 1.071 223 E CA 0.782 57.172 56.400 -0.016 0.000 0.880 223 E CB -0.824 28.864 29.700 -0.020 0.000 0.828 223 E HN 0.436 nan 8.360 nan 0.000 0.540 224 I N -1.935 118.628 120.570 -0.012 0.000 3.966 224 I HA 0.329 4.499 4.170 -0.000 0.000 0.324 224 I C -0.214 175.899 176.117 -0.006 0.000 1.517 224 I CA -0.826 60.470 61.300 -0.008 0.000 1.117 224 I CB 0.300 38.295 38.000 -0.008 0.000 1.190 224 I HN -0.322 nan 8.210 nan 0.000 0.466 225 D N 2.468 122.864 120.400 -0.007 0.000 2.493 225 D HA 0.270 4.910 4.640 -0.000 0.000 0.240 225 D C 1.533 177.831 176.300 -0.003 0.000 1.142 225 D CA 2.218 56.215 54.000 -0.004 0.000 0.872 225 D CB 0.904 41.701 40.800 -0.004 0.000 1.173 225 D HN 0.613 nan 8.370 nan 0.000 0.467 226 G N 3.722 112.521 108.800 -0.002 0.000 2.179 226 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 226 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 226 G C 1.101 176.001 174.900 -0.001 0.000 0.977 226 G CA 0.628 45.727 45.100 -0.001 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.535 119.864 120.400 -0.001 0.000 2.379 227 K HA 0.427 4.746 4.320 -0.000 0.000 0.194 227 K C 0.816 177.416 176.600 -0.000 0.000 1.031 227 K CA 0.308 56.595 56.287 0.000 0.000 1.037 227 K CB 0.375 32.876 32.500 0.002 0.000 0.824 227 K HN 0.404 nan 8.250 nan 0.000 0.516 228 L N 0.313 121.535 121.223 -0.002 0.000 2.341 228 L HA 0.450 4.790 4.340 -0.000 0.000 0.267 228 L C -0.813 176.056 176.870 -0.002 0.000 1.009 228 L CA -0.964 53.874 54.840 -0.002 0.000 0.819 228 L CB 1.786 43.843 42.059 -0.004 0.000 1.323 228 L HN -0.117 nan 8.230 nan 0.000 0.425 229 D N -0.478 119.921 120.400 -0.002 0.000 2.665 229 D HA 0.802 5.441 4.640 -0.000 0.000 0.287 229 D C -0.832 175.467 176.300 -0.001 0.000 1.266 229 D CA 0.376 54.376 54.000 -0.002 0.000 0.830 229 D CB 2.546 43.345 40.800 -0.002 0.000 1.356 229 D HN 0.770 nan 8.370 nan 0.000 0.437 230 G N -1.546 107.254 108.800 -0.000 0.000 2.327 230 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 230 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 230 G C -0.766 174.136 174.900 0.003 0.000 1.290 230 G CA 0.108 45.209 45.100 0.002 0.000 0.857 230 G HN 0.829 nan 8.290 nan 0.000 0.520 231 G N -1.615 107.189 108.800 0.007 0.000 2.911 231 G HA2 1.034 4.993 3.960 -0.000 0.000 0.299 231 G HA3 1.034 4.993 3.960 -0.000 0.000 0.299 231 G C -0.833 174.079 174.900 0.022 0.000 1.283 231 G CA 0.460 45.565 45.100 0.007 0.000 0.805 231 G HN 2.089 nan 8.290 nan 0.000 0.548 232 A N -0.959 121.871 122.820 0.016 0.000 2.515 232 A HA 0.808 5.128 4.320 -0.000 0.000 0.296 232 A C -1.395 176.204 177.584 0.025 0.000 1.094 232 A CA -0.553 51.506 52.037 0.036 0.000 0.718 232 A CB 2.111 21.122 19.000 0.019 0.000 1.307 232 A HN 0.377 nan 8.150 nan 0.000 0.408 233 Q N 1.623 121.452 119.800 0.048 0.000 2.309 233 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 233 Q C -1.020 175.024 176.000 0.073 0.000 1.023 233 Q CA -0.576 55.251 55.803 0.041 0.000 0.758 233 Q CB 1.981 30.739 28.738 0.034 0.000 1.247 233 Q HN 0.630 nan 8.270 nan 0.000 0.455 234 R N 1.427 121.963 120.500 0.059 0.000 2.254 234 R HA 0.483 4.823 4.340 -0.000 0.000 0.318 234 R C 0.258 176.623 176.300 0.109 0.000 1.031 234 R CA -0.296 55.865 56.100 0.101 0.000 0.905 234 R CB 0.852 31.191 30.300 0.064 0.000 1.050 234 R HN 0.497 nan 8.270 nan 0.000 0.456 235 V N 0.511 120.514 119.914 0.149 0.000 3.126 235 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 235 V C -2.460 173.767 176.094 0.221 0.000 1.138 235 V CA -2.657 59.723 62.300 0.133 0.000 1.034 235 V CB 2.525 34.404 31.823 0.095 0.000 1.075 235 V HN 0.437 nan 8.190 nan 0.000 0.442 236 P HA 0.249 nan 4.420 nan 0.000 0.225 236 P C -0.310 177.171 177.300 0.303 0.000 1.768 236 P CA 0.195 63.450 63.100 0.258 0.000 0.943 236 P CB -0.276 31.475 31.700 0.086 0.000 1.936 237 V N -2.954 117.112 119.914 0.254 0.000 2.667 237 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 237 V C 1.087 177.081 176.094 -0.168 0.000 1.048 237 V CA -0.709 61.651 62.300 0.100 0.000 0.928 237 V CB 1.636 33.474 31.823 0.025 0.000 1.004 237 V HN 0.029 nan 8.190 nan 0.000 0.444 238 A N 2.445 125.103 122.820 -0.270 0.000 2.123 238 A HA 0.426 4.746 4.320 -0.000 0.000 0.214 238 A C 1.126 178.450 177.584 -0.433 0.000 1.152 238 A CA 1.302 52.955 52.037 -0.641 0.000 0.728 238 A CB -0.172 18.666 19.000 -0.271 0.000 0.814 238 A HN 1.204 nan 8.150 nan 0.000 0.464 239 T N -2.452 111.953 114.554 -0.248 0.000 2.827 239 T HA 0.529 4.879 4.350 -0.000 0.000 0.328 239 T C -0.829 173.777 174.700 -0.157 0.000 1.598 239 T CA 0.646 62.632 62.100 -0.190 0.000 1.043 239 T CB 1.181 69.971 68.868 -0.131 0.000 1.447 239 T HN 1.895 nan 8.240 nan 0.000 0.491 240 G N 1.839 110.523 108.800 -0.193 0.000 3.233 240 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 240 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 240 G C -0.777 173.981 174.900 -0.236 0.000 1.153 240 G CA -0.145 44.853 45.100 -0.170 0.000 0.853 240 G HN 0.979 nan 8.290 nan 0.000 0.582 241 S N 0.103 115.585 115.700 -0.362 0.000 2.607 241 S HA 0.835 5.305 4.470 -0.000 0.000 0.273 241 S C -1.112 173.315 174.600 -0.289 0.000 1.148 241 S CA -0.800 57.080 58.200 -0.533 0.000 0.833 241 S CB 2.138 64.582 63.200 -1.260 0.000 1.130 241 S HN 1.645 nan 8.310 nan 0.000 0.470 242 L N 1.524 122.649 121.223 -0.165 0.000 2.410 242 L HA 0.699 5.039 4.340 -0.000 0.000 0.270 242 L C -0.935 175.942 176.870 0.012 0.000 0.983 242 L CA 0.180 54.894 54.840 -0.211 0.000 0.822 242 L CB 2.081 43.763 42.059 -0.627 0.000 1.285 242 L HN 0.688 nan 8.230 nan 0.000 0.409 243 T N 4.022 118.609 114.554 0.056 0.000 2.756 243 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 243 T C -0.675 173.988 174.700 -0.062 0.000 0.985 243 T CA -0.407 61.720 62.100 0.046 0.000 0.955 243 T CB 0.587 69.477 68.868 0.037 0.000 0.930 243 T HN 0.537 nan 8.240 nan 0.000 0.451 244 E N 2.405 122.568 120.200 -0.061 0.000 2.175 244 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 244 E C -1.047 175.534 176.600 -0.032 0.000 0.969 244 E CA -0.888 55.469 56.400 -0.073 0.000 0.796 244 E CB 1.924 31.576 29.700 -0.081 0.000 1.104 244 E HN 0.220 nan 8.360 nan 0.000 0.395 245 L N 2.328 123.538 121.223 -0.021 0.000 2.381 245 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 245 L C -1.079 175.788 176.870 -0.005 0.000 0.988 245 L CA -0.149 54.689 54.840 -0.003 0.000 0.824 245 L CB 2.179 44.248 42.059 0.017 0.000 1.263 245 L HN 0.367 nan 8.230 nan 0.000 0.410 246 T N 4.972 119.521 114.554 -0.009 0.000 2.786 246 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 246 T C -0.594 174.100 174.700 -0.010 0.000 0.992 246 T CA -0.419 61.674 62.100 -0.013 0.000 0.954 246 T CB 1.228 70.087 68.868 -0.015 0.000 0.934 246 T HN 0.554 nan 8.240 nan 0.000 0.440 247 V N 0.913 120.819 119.914 -0.013 0.000 3.001 247 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 247 V C -0.753 175.332 176.094 -0.016 0.000 1.099 247 V CA -0.985 61.309 62.300 -0.010 0.000 0.989 247 V CB 1.994 33.814 31.823 -0.005 0.000 1.040 247 V HN 0.536 nan 8.190 nan 0.000 0.434 248 V N 3.587 123.497 119.914 -0.007 0.000 2.417 248 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 248 V C -0.100 175.998 176.094 0.007 0.000 1.024 248 V CA -0.352 61.945 62.300 -0.004 0.000 0.861 248 V CB 1.196 33.019 31.823 -0.000 0.000 0.985 248 V HN 0.803 nan 8.190 nan 0.000 0.436 249 L N 2.964 124.192 121.223 0.008 0.000 2.322 249 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 249 L C 1.158 178.057 176.870 0.048 0.000 1.012 249 L CA -0.567 54.297 54.840 0.041 0.000 0.815 249 L CB 1.982 44.066 42.059 0.042 0.000 1.295 249 L HN 0.563 nan 8.230 nan 0.000 0.438 250 E N 0.286 120.527 120.200 0.068 0.000 2.072 250 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 250 E C 0.365 177.004 176.600 0.065 0.000 0.982 250 E CA 0.798 57.231 56.400 0.055 0.000 0.803 250 E CB 0.287 30.017 29.700 0.048 0.000 0.755 250 E HN 0.329 nan 8.360 nan 0.000 0.453 251 K N 1.336 121.801 120.400 0.108 0.000 2.326 251 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 251 K C -0.138 176.517 176.600 0.092 0.000 1.018 251 K CA -0.130 56.228 56.287 0.119 0.000 0.962 251 K CB 0.623 33.249 32.500 0.209 0.000 0.953 251 K HN -0.134 nan 8.250 nan 0.000 0.475 252 Q N 1.557 121.399 119.800 0.069 0.000 2.204 252 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 252 Q C -0.628 175.399 176.000 0.045 0.000 0.981 252 Q CA -0.204 55.625 55.803 0.043 0.000 0.897 252 Q CB 1.159 29.915 28.738 0.031 0.000 1.273 252 Q HN 0.779 nan 8.270 nan 0.000 0.464 253 D N -0.468 119.948 120.400 0.026 0.000 2.772 253 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 253 D C -0.413 175.904 176.300 0.028 0.000 1.143 253 D CA 0.416 54.430 54.000 0.023 0.000 0.700 253 D CB -1.500 39.316 40.800 0.027 0.000 1.076 253 D HN 0.161 nan 8.370 nan 0.000 0.430 254 V N 0.556 120.476 119.914 0.011 0.000 2.811 254 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 254 V C 1.326 177.403 176.094 -0.029 0.000 1.063 254 V CA 0.585 62.876 62.300 -0.014 0.000 1.088 254 V CB 1.646 33.384 31.823 -0.141 0.000 0.982 254 V HN 0.396 nan 8.190 nan 0.000 0.485 255 T N 0.302 114.848 114.554 -0.013 0.000 2.924 255 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 255 T C 0.824 175.519 174.700 -0.007 0.000 1.045 255 T CA -0.566 61.533 62.100 -0.003 0.000 1.015 255 T CB 1.623 70.507 68.868 0.026 0.000 1.103 255 T HN 0.109 nan 8.240 nan 0.000 0.496 256 V N 1.452 121.372 119.914 0.009 0.000 2.282 256 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 256 V C 2.672 178.807 176.094 0.068 0.000 1.057 256 V CA 2.372 64.691 62.300 0.032 0.000 1.032 256 V CB -1.032 30.812 31.823 0.035 0.000 0.645 256 V HN 0.936 nan 8.190 nan 0.000 0.447 257 E N -0.102 120.138 120.200 0.067 0.000 2.077 257 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 257 E C 2.263 178.923 176.600 0.100 0.000 0.989 257 E CA 1.413 57.863 56.400 0.085 0.000 0.800 257 E CB -0.355 29.385 29.700 0.066 0.000 0.746 257 E HN 0.698 nan 8.360 nan 0.000 0.452 258 Q N -0.039 119.824 119.800 0.106 0.000 2.084 258 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 258 Q C 2.278 178.432 176.000 0.256 0.000 0.978 258 Q CA 1.409 57.320 55.803 0.181 0.000 0.844 258 Q CB -0.122 28.765 28.738 0.248 0.000 0.898 258 Q HN 0.148 nan 8.270 nan 0.000 0.426 259 V N 1.773 121.764 119.914 0.129 0.000 2.261 259 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 259 V C 1.827 178.000 176.094 0.130 0.000 1.047 259 V CA 1.885 64.236 62.300 0.086 0.000 1.015 259 V CB -0.641 31.141 31.823 -0.067 0.000 0.642 259 V HN 0.397 nan 8.190 nan 0.000 0.446 260 N N -0.049 118.762 118.700 0.186 0.000 2.069 260 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 260 N C 1.878 177.470 175.510 0.138 0.000 1.031 260 N CA 1.451 54.676 53.050 0.291 0.000 0.852 260 N CB -0.415 38.294 38.487 0.371 0.000 1.018 260 N HN 0.506 nan 8.380 nan 0.000 0.423 261 E N 0.799 121.044 120.200 0.076 0.000 2.070 261 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 261 E C 1.852 178.414 176.600 -0.065 0.000 1.004 261 E CA 1.187 57.570 56.400 -0.028 0.000 0.805 261 E CB -0.160 29.547 29.700 0.012 0.000 0.744 261 E HN 0.349 nan 8.360 nan 0.000 0.451 262 A N 1.121 123.952 122.820 0.019 0.000 1.908 262 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 262 A C 2.163 179.719 177.584 -0.047 0.000 1.181 262 A CA 1.590 53.630 52.037 0.006 0.000 0.627 262 A CB -0.368 18.702 19.000 0.117 0.000 0.818 262 A HN 0.153 nan 8.150 nan 0.000 0.445 263 M N -0.365 119.164 119.600 -0.119 0.000 2.086 263 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 263 M C 2.121 178.275 176.300 -0.244 0.000 1.067 263 M CA 1.959 57.135 55.300 -0.207 0.000 1.116 263 M CB -1.218 30.890 32.600 -0.821 0.000 1.348 263 M HN 0.549 nan 8.290 nan 0.000 0.407 264 K N 0.398 120.534 120.400 -0.441 0.000 2.032 264 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 264 K C 1.656 178.044 176.600 -0.352 0.000 1.048 264 K CA 1.431 57.278 56.287 -0.734 0.000 0.927 264 K CB -0.034 31.784 32.500 -1.137 0.000 0.712 264 K HN 0.251 nan 8.250 nan 0.000 0.441 265 N N 0.558 119.123 118.700 -0.225 0.000 2.272 265 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 265 N C 1.248 176.723 175.510 -0.058 0.000 1.014 265 N CA 1.268 54.245 53.050 -0.122 0.000 0.870 265 N CB -0.188 38.244 38.487 -0.092 0.000 0.975 265 N HN 0.285 nan 8.380 nan 0.000 0.433 266 A N 0.327 123.139 122.820 -0.013 0.000 2.251 266 A HA 0.104 4.424 4.320 -0.000 0.000 0.209 266 A C 0.886 178.566 177.584 0.160 0.000 1.187 266 A CA -0.167 51.929 52.037 0.099 0.000 0.823 266 A CB -0.320 18.797 19.000 0.195 0.000 0.846 266 A HN 0.290 nan 8.150 nan 0.000 0.486 267 S N 1.099 116.802 115.700 0.005 0.000 2.579 267 S HA 0.453 4.922 4.470 -0.000 0.000 0.275 267 S C -0.022 174.628 174.600 0.083 0.000 1.345 267 S CA 0.142 58.326 58.200 -0.026 0.000 1.031 267 S CB 0.624 63.727 63.200 -0.162 0.000 0.892 267 S HN 0.743 nan 8.310 nan 0.000 0.529 268 N N -0.263 118.531 118.700 0.157 0.000 3.575 268 N HA 0.173 4.913 4.740 -0.000 0.000 0.343 268 N C 0.232 175.914 175.510 0.287 0.000 1.574 268 N CA -0.313 52.850 53.050 0.190 0.000 0.832 268 N CB -0.049 38.548 38.487 0.183 0.000 2.151 268 N HN 0.575 nan 8.380 nan 0.000 0.552 269 E N -0.190 120.164 120.200 0.256 0.000 2.418 269 E HA 0.066 4.416 4.350 -0.000 0.000 0.197 269 E C 0.235 177.033 176.600 0.329 0.000 1.026 269 E CA 1.110 57.662 56.400 0.254 0.000 0.862 269 E CB -0.262 29.508 29.700 0.117 0.000 0.799 269 E HN 0.447 nan 8.360 nan 0.000 0.518 270 S N -0.200 115.715 115.700 0.358 0.000 2.441 270 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 270 S C 0.013 174.903 174.600 0.484 0.000 1.043 270 S CA -0.181 58.244 58.200 0.375 0.000 0.948 270 S CB 0.017 63.407 63.200 0.316 0.000 0.810 270 S HN 0.299 nan 8.310 nan 0.000 0.504 271 F N 2.950 123.030 119.950 0.217 0.000 2.366 271 F HA 0.660 5.187 4.527 -0.000 0.000 0.366 271 F C 0.393 176.166 175.800 -0.045 0.000 1.096 271 F CA -1.848 56.215 58.000 0.105 0.000 1.060 271 F CB 0.143 39.192 39.000 0.081 0.000 1.282 271 F HN 0.028 nan 8.300 nan 0.000 0.450 272 G N 4.012 112.485 108.800 -0.545 0.000 2.537 272 G HA2 0.268 4.228 3.960 -0.000 0.000 0.273 272 G HA3 0.268 4.228 3.960 -0.000 0.000 0.273 272 G C -2.133 172.397 174.900 -0.616 0.000 1.189 272 G CA -0.277 44.145 45.100 -1.130 0.000 0.881 272 G HN 0.624 nan 8.290 nan 0.000 0.535 273 Y N -0.294 119.701 120.300 -0.509 0.000 2.425 273 Y HA 0.621 5.171 4.550 0.000 0.000 0.344 273 Y C -0.133 175.692 175.900 -0.124 0.000 0.969 273 Y CA -0.710 57.235 58.100 -0.258 0.000 1.052 273 Y CB 2.558 40.891 38.460 -0.213 0.000 1.215 273 Y HN 0.699 nan 8.280 nan 0.000 0.451 274 T N 4.088 118.333 114.554 -0.516 0.000 2.909 274 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 274 T C -0.370 174.032 174.700 -0.497 0.000 1.073 274 T CA -0.460 61.425 62.100 -0.358 0.000 0.999 274 T CB 1.529 70.299 68.868 -0.163 0.000 1.098 274 T HN 0.873 nan 8.240 nan 0.000 0.477 275 E N 1.361 121.406 120.200 -0.258 0.000 2.583 275 E HA 0.164 4.514 4.350 -0.000 0.000 0.213 275 E C -0.738 175.819 176.600 -0.072 0.000 0.989 275 E CA -0.299 56.012 56.400 -0.149 0.000 0.991 275 E CB 0.539 30.217 29.700 -0.036 0.000 1.040 275 E HN 0.529 nan 8.360 nan 0.000 0.481 276 D N 1.603 121.962 120.400 -0.069 0.000 2.255 276 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 276 D C -0.083 176.194 176.300 -0.039 0.000 1.078 276 D CA 0.008 53.980 54.000 -0.046 0.000 0.896 276 D CB 0.975 41.745 40.800 -0.049 0.000 1.194 276 D HN -0.016 nan 8.370 nan 0.000 0.429 277 E N 1.659 121.844 120.200 -0.025 0.000 2.222 277 E HA 0.121 4.471 4.350 -0.000 0.000 0.312 277 E C 0.367 176.952 176.600 -0.025 0.000 1.263 277 E CA -0.143 56.255 56.400 -0.003 0.000 1.356 277 E CB -0.339 29.362 29.700 0.002 0.000 1.180 277 E HN 0.430 nan 8.360 nan 0.000 0.494 278 I N -1.544 118.987 120.570 -0.064 0.000 3.156 278 I HA 0.423 4.593 4.170 -0.000 0.000 0.306 278 I C 0.413 176.380 176.117 -0.249 0.000 1.048 278 I CA -0.981 60.197 61.300 -0.203 0.000 1.207 278 I CB 0.767 38.541 38.000 -0.376 0.000 1.456 278 I HN -0.060 nan 8.210 nan 0.000 0.616 279 V N -0.217 119.445 119.914 -0.421 0.000 3.158 279 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 279 V C 1.112 176.761 176.094 -0.742 0.000 1.181 279 V CA 0.037 62.089 62.300 -0.414 0.000 1.054 279 V CB 0.949 32.695 31.823 -0.128 0.000 1.085 279 V HN 1.033 nan 8.190 nan 0.000 0.446 280 S N 0.945 116.389 115.700 -0.427 0.000 2.359 280 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 280 S C 2.028 176.470 174.600 -0.264 0.000 1.039 280 S CA 2.311 60.336 58.200 -0.292 0.000 1.042 280 S CB -1.350 61.893 63.200 0.072 0.000 0.915 280 S HN 2.037 nan 8.310 nan 0.000 0.439 281 S N 2.180 117.775 115.700 -0.176 0.000 2.440 281 S HA -0.176 4.293 4.470 -0.000 0.000 0.240 281 S C 1.305 175.806 174.600 -0.165 0.000 1.014 281 S CA 1.332 59.451 58.200 -0.135 0.000 0.980 281 S CB -0.860 62.286 63.200 -0.090 0.000 0.775 281 S HN 0.567 nan 8.310 nan 0.000 0.499 282 D N 1.387 121.639 120.400 -0.246 0.000 2.350 282 D HA -0.011 4.629 4.640 -0.000 0.000 0.216 282 D C 1.811 177.984 176.300 -0.212 0.000 0.968 282 D CA 1.238 55.100 54.000 -0.231 0.000 0.894 282 D CB 0.117 40.744 40.800 -0.289 0.000 0.909 282 D HN 0.652 nan 8.370 nan 0.000 0.520 283 V N -2.409 117.365 119.914 -0.233 0.000 3.578 283 V HA 0.167 4.287 4.120 -0.000 0.000 0.290 283 V C 0.744 176.802 176.094 -0.061 0.000 1.376 283 V CA -0.376 61.847 62.300 -0.128 0.000 1.083 283 V CB 0.042 31.801 31.823 -0.107 0.000 0.911 283 V HN -0.246 nan 8.190 nan 0.000 0.433 284 V N 3.097 122.963 119.914 -0.080 0.000 2.557 284 V HA 0.451 4.570 4.120 -0.000 0.000 0.301 284 V C 1.794 177.869 176.094 -0.032 0.000 1.026 284 V CA 1.580 63.849 62.300 -0.052 0.000 1.137 284 V CB -0.271 31.517 31.823 -0.059 0.000 0.917 284 V HN 1.018 nan 8.190 nan 0.000 0.484 285 G N 3.918 112.710 108.800 -0.013 0.000 2.184 285 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 285 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 285 G C 0.183 175.078 174.900 -0.009 0.000 0.975 285 G CA 0.454 45.549 45.100 -0.007 0.000 0.642 285 G HN 0.974 nan 8.290 nan 0.000 0.536 286 M N -0.131 119.472 119.600 0.006 0.000 2.228 286 M HA 0.651 5.131 4.480 -0.000 0.000 0.326 286 M C 1.349 177.649 176.300 -0.000 0.000 1.122 286 M CA 0.817 56.118 55.300 0.002 0.000 1.161 286 M CB 1.003 33.648 32.600 0.076 0.000 1.437 286 M HN 0.389 nan 8.290 nan 0.000 0.465 287 T N -2.330 112.162 114.554 -0.104 0.000 3.044 287 T HA 0.274 4.624 4.350 -0.000 0.000 0.260 287 T C 0.074 174.741 174.700 -0.056 0.000 1.019 287 T CA -0.337 61.706 62.100 -0.095 0.000 0.921 287 T CB -0.538 68.240 68.868 -0.151 0.000 1.053 287 T HN 0.654 nan 8.240 nan 0.000 0.533 288 Y N 1.591 121.944 120.300 0.089 0.000 2.597 288 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 288 Y C 1.988 177.987 175.900 0.164 0.000 1.216 288 Y CA -0.129 58.053 58.100 0.136 0.000 1.463 288 Y CB 0.557 39.114 38.460 0.163 0.000 1.303 288 Y HN 0.193 nan 8.280 nan 0.000 0.576 289 G N 0.863 109.874 108.800 0.351 0.000 2.511 289 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 289 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 289 G C 0.112 175.198 174.900 0.309 0.000 1.133 289 G CA 0.706 45.972 45.100 0.277 0.000 0.792 289 G HN 0.455 nan 8.290 nan 0.000 0.539 290 S N -1.052 114.884 115.700 0.393 0.000 2.592 290 S HA 0.464 4.933 4.470 -0.000 0.000 0.275 290 S C -1.932 172.925 174.600 0.428 0.000 1.169 290 S CA -0.698 57.748 58.200 0.409 0.000 0.958 290 S CB 1.322 64.743 63.200 0.368 0.000 1.095 290 S HN 0.208 nan 8.310 nan 0.000 0.471 291 L N 5.897 127.334 121.223 0.357 0.000 2.295 291 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 291 L C -0.894 176.109 176.870 0.221 0.000 1.018 291 L CA -0.473 54.471 54.840 0.174 0.000 0.841 291 L CB 0.522 42.691 42.059 0.182 0.000 1.218 291 L HN 0.712 nan 8.230 nan 0.000 0.424 292 F N 4.396 124.321 119.950 -0.043 0.000 2.504 292 F HA 0.255 4.782 4.527 0.000 0.000 0.369 292 F C 0.309 176.041 175.800 -0.113 0.000 1.082 292 F CA 0.088 58.084 58.000 -0.006 0.000 1.216 292 F CB 0.475 39.450 39.000 -0.042 0.000 1.108 292 F HN 0.548 nan 8.300 nan 0.000 0.554 293 D N 5.355 125.332 120.400 -0.705 0.000 2.454 293 D HA 0.317 4.956 4.640 -0.000 0.000 0.225 293 D C 0.595 176.489 176.300 -0.677 0.000 1.081 293 D CA -0.089 53.630 54.000 -0.468 0.000 0.864 293 D CB 1.471 42.192 40.800 -0.132 0.000 1.040 293 D HN 0.670 nan 8.370 nan 0.000 0.517 294 A N 2.685 125.226 122.820 -0.466 0.000 2.067 294 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 294 A C 1.934 179.447 177.584 -0.119 0.000 1.158 294 A CA 1.709 53.641 52.037 -0.174 0.000 0.661 294 A CB -0.600 18.354 19.000 -0.077 0.000 0.801 294 A HN 0.618 nan 8.150 nan 0.000 0.452 295 T N -2.823 111.648 114.554 -0.139 0.000 3.072 295 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 295 T C 1.355 176.009 174.700 -0.077 0.000 1.127 295 T CA 1.333 63.391 62.100 -0.070 0.000 1.107 295 T CB -0.211 68.633 68.868 -0.040 0.000 0.910 295 T HN 0.612 nan 8.240 nan 0.000 0.513 296 Q N 0.689 120.403 119.800 -0.143 0.000 2.247 296 Q HA 0.165 4.505 4.340 -0.000 0.000 0.211 296 Q C -0.161 175.768 176.000 -0.119 0.000 0.861 296 Q CA -0.106 55.612 55.803 -0.142 0.000 0.949 296 Q CB 0.686 29.296 28.738 -0.213 0.000 1.115 296 Q HN 0.410 nan 8.270 nan 0.000 0.507 297 T N 2.286 116.790 114.554 -0.083 0.000 2.870 297 T HA 0.259 4.608 4.350 -0.000 0.000 0.300 297 T C 0.032 174.727 174.700 -0.008 0.000 0.989 297 T CA 0.013 62.108 62.100 -0.009 0.000 1.139 297 T CB 0.560 69.481 68.868 0.089 0.000 0.920 297 T HN -0.009 nan 8.240 nan 0.000 0.537 298 R N 1.826 122.319 120.500 -0.012 0.000 2.725 298 R HA 0.636 4.975 4.340 -0.000 0.000 0.277 298 R C -1.543 174.744 176.300 -0.022 0.000 0.987 298 R CA -0.812 55.278 56.100 -0.016 0.000 0.901 298 R CB 1.958 32.245 30.300 -0.023 0.000 1.207 298 R HN 0.403 nan 8.270 nan 0.000 0.463 299 V N 2.984 122.885 119.914 -0.022 0.000 2.443 299 V HA 0.354 4.474 4.120 -0.000 0.000 0.293 299 V C -0.411 175.670 176.094 -0.022 0.000 1.021 299 V CA -0.812 61.469 62.300 -0.030 0.000 0.848 299 V CB 1.662 33.464 31.823 -0.035 0.000 0.998 299 V HN 0.639 nan 8.190 nan 0.000 0.424 300 M N 5.150 124.736 119.600 -0.022 0.000 2.108 300 M HA 0.538 5.018 4.480 -0.000 0.000 0.354 300 M C -0.261 176.030 176.300 -0.016 0.000 1.229 300 M CA 0.115 55.405 55.300 -0.017 0.000 1.081 300 M CB 0.893 33.483 32.600 -0.016 0.000 1.606 300 M HN 0.539 nan 8.290 nan 0.000 0.467 301 S N 4.297 119.990 115.700 -0.011 0.000 2.552 301 S HA 0.763 5.233 4.470 -0.000 0.000 0.314 301 S C -1.085 173.511 174.600 -0.005 0.000 1.099 301 S CA -0.821 57.374 58.200 -0.008 0.000 1.070 301 S CB 1.336 64.533 63.200 -0.006 0.000 0.998 301 S HN 0.551 nan 8.310 nan 0.000 0.474 302 V N 3.272 123.184 119.914 -0.004 0.000 2.376 302 V HA 0.720 4.840 4.120 -0.000 0.000 0.287 302 V C 0.974 177.067 176.094 -0.001 0.000 1.015 302 V CA 0.231 62.529 62.300 -0.003 0.000 0.834 302 V CB 0.408 32.229 31.823 -0.003 0.000 1.001 302 V HN 1.211 nan 8.190 nan 0.000 0.428 303 G N 4.951 113.751 108.800 -0.000 0.000 2.591 303 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.298 303 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.298 303 G C 0.323 175.224 174.900 0.002 0.000 1.195 303 G CA 0.629 45.730 45.100 0.001 0.000 0.989 303 G HN 0.635 nan 8.290 nan 0.000 0.551 304 D N 2.042 122.444 120.400 0.003 0.000 2.358 304 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 304 D C 1.026 177.328 176.300 0.003 0.000 1.123 304 D CA 0.315 54.317 54.000 0.004 0.000 0.833 304 D CB 0.142 40.946 40.800 0.006 0.000 0.946 304 D HN 0.369 nan 8.370 nan 0.000 0.505 305 R N 0.954 121.454 120.500 0.000 0.000 2.343 305 R HA 0.432 4.771 4.340 -0.000 0.000 0.320 305 R C -0.035 176.261 176.300 -0.006 0.000 0.956 305 R CA -0.416 55.682 56.100 -0.002 0.000 0.836 305 R CB 1.782 32.081 30.300 -0.001 0.000 1.151 305 R HN -0.031 nan 8.270 nan 0.000 0.450 306 Q N 2.938 122.733 119.800 -0.009 0.000 2.375 306 Q HA 0.474 4.814 4.340 -0.000 0.000 0.271 306 Q C -0.898 175.090 176.000 -0.021 0.000 1.074 306 Q CA -0.813 54.980 55.803 -0.017 0.000 0.808 306 Q CB 2.858 31.582 28.738 -0.024 0.000 1.327 306 Q HN 0.355 nan 8.270 nan 0.000 0.441 307 L N 1.767 122.976 121.223 -0.024 0.000 2.317 307 L HA 0.630 4.969 4.340 -0.000 0.000 0.281 307 L C -0.735 176.111 176.870 -0.039 0.000 1.024 307 L CA -1.069 53.755 54.840 -0.027 0.000 0.810 307 L CB 1.789 43.836 42.059 -0.021 0.000 1.240 307 L HN 0.300 nan 8.230 nan 0.000 0.427 308 V N 3.135 123.020 119.914 -0.048 0.000 2.448 308 V HA 0.400 4.519 4.120 -0.000 0.000 0.295 308 V C -0.195 175.877 176.094 -0.037 0.000 1.025 308 V CA -0.733 61.531 62.300 -0.061 0.000 0.859 308 V CB 1.797 33.550 31.823 -0.117 0.000 0.988 308 V HN 0.622 nan 8.190 nan 0.000 0.431 309 K N 4.159 124.543 120.400 -0.026 0.000 2.292 309 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 309 K C -1.053 175.546 176.600 -0.002 0.000 0.940 309 K CA -0.453 55.823 56.287 -0.018 0.000 0.811 309 K CB 2.094 34.575 32.500 -0.031 0.000 1.120 309 K HN 0.633 nan 8.250 nan 0.000 0.428 310 V N -0.788 119.134 119.914 0.014 0.000 3.160 310 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 310 V C -1.379 174.669 176.094 -0.078 0.000 1.181 310 V CA -0.978 61.338 62.300 0.026 0.000 1.047 310 V CB 1.610 33.611 31.823 0.297 0.000 1.068 310 V HN 0.881 nan 8.190 nan 0.000 0.441 311 A N 0.700 123.373 122.820 -0.245 0.000 2.547 311 A HA 1.032 5.352 4.320 -0.000 0.000 0.297 311 A C -0.519 176.845 177.584 -0.366 0.000 1.056 311 A CA -0.169 51.696 52.037 -0.287 0.000 0.688 311 A CB 1.565 20.338 19.000 -0.378 0.000 1.282 311 A HN 2.553 nan 8.150 nan 0.000 0.400 312 A N 0.954 123.660 122.820 -0.189 0.000 2.393 312 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 312 A C -1.227 176.366 177.584 0.015 0.000 1.050 312 A CA -0.466 51.558 52.037 -0.022 0.000 0.724 312 A CB 0.571 19.720 19.000 0.248 0.000 1.248 312 A HN 0.878 nan 8.150 nan 0.000 0.424 313 W N 1.029 122.410 121.300 0.136 0.000 2.237 313 W HA 0.570 5.230 4.660 -0.001 0.000 0.335 313 W C -0.230 176.495 176.519 0.343 0.000 1.230 313 W CA 0.567 58.014 57.345 0.170 0.000 1.253 313 W CB 0.800 30.294 29.460 0.056 0.000 1.129 313 W HN 0.682 nan 8.180 nan 0.000 0.590 314 Y N -0.673 119.805 120.300 0.298 0.000 2.482 314 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 314 Y C -1.054 174.930 175.900 0.140 0.000 1.091 314 Y CA -2.473 55.752 58.100 0.208 0.000 1.027 314 Y CB 0.496 39.054 38.460 0.162 0.000 1.306 314 Y HN 0.315 nan 8.280 nan 0.000 0.446 315 D N 2.719 123.201 120.400 0.137 0.000 2.359 315 D HA 0.055 4.695 4.640 -0.000 0.000 0.250 315 D C 0.652 176.983 176.300 0.053 0.000 1.264 315 D CA 0.287 54.292 54.000 0.008 0.000 0.911 315 D CB 0.239 41.067 40.800 0.047 0.000 1.056 315 D HN 0.839 nan 8.370 nan 0.000 0.499 316 N N 2.751 121.369 118.700 -0.136 0.000 2.334 316 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 316 N C 0.991 176.590 175.510 0.149 0.000 1.016 316 N CA 1.044 54.120 53.050 0.044 0.000 0.879 316 N CB 0.132 38.512 38.487 -0.179 0.000 0.965 316 N HN 0.498 nan 8.380 nan 0.000 0.438 317 E N -0.053 120.199 120.200 0.086 0.000 2.022 317 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 317 E C 1.691 178.382 176.600 0.152 0.000 0.969 317 E CA 0.884 57.353 56.400 0.114 0.000 0.834 317 E CB -0.122 29.604 29.700 0.044 0.000 0.798 317 E HN 0.221 nan 8.360 nan 0.000 0.467 318 M N 0.806 120.465 119.600 0.099 0.000 2.319 318 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 318 M C 1.982 178.347 176.300 0.108 0.000 1.068 318 M CA 1.323 56.673 55.300 0.083 0.000 1.118 318 M CB 0.113 32.739 32.600 0.043 0.000 1.395 318 M HN -0.092 nan 8.290 nan 0.000 0.435 319 S N -0.827 114.974 115.700 0.168 0.000 2.368 319 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 319 S C 1.751 176.474 174.600 0.205 0.000 1.029 319 S CA 1.246 59.570 58.200 0.207 0.000 0.988 319 S CB -0.643 62.743 63.200 0.310 0.000 0.838 319 S HN 0.664 nan 8.310 nan 0.000 0.462 320 Y N 2.604 122.991 120.300 0.145 0.000 2.200 320 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 320 Y C 2.520 178.469 175.900 0.081 0.000 1.137 320 Y CA 1.622 59.797 58.100 0.124 0.000 1.163 320 Y CB -0.921 37.626 38.460 0.144 0.000 0.988 320 Y HN 0.151 nan 8.280 nan 0.000 0.518 321 T N 0.673 115.252 114.554 0.042 0.000 2.746 321 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 321 T C 2.124 176.749 174.700 -0.124 0.000 1.039 321 T CA 1.445 63.514 62.100 -0.053 0.000 1.142 321 T CB -0.750 68.148 68.868 0.051 0.000 0.866 321 T HN 0.478 nan 8.240 nan 0.000 0.444 322 A N 1.429 124.204 122.820 -0.074 0.000 1.902 322 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 322 A C 2.396 179.881 177.584 -0.165 0.000 1.181 322 A CA 1.177 53.154 52.037 -0.102 0.000 0.623 322 A CB -0.484 18.480 19.000 -0.061 0.000 0.818 322 A HN 0.352 nan 8.150 nan 0.000 0.443 323 Q N -0.935 118.772 119.800 -0.156 0.000 2.050 323 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 323 Q C 2.139 177.989 176.000 -0.250 0.000 0.980 323 Q CA 1.365 57.068 55.803 -0.166 0.000 0.840 323 Q CB -0.680 28.003 28.738 -0.091 0.000 0.898 323 Q HN 0.559 nan 8.270 nan 0.000 0.424 324 L N 0.330 121.322 121.223 -0.385 0.000 2.051 324 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 324 L C 2.223 178.974 176.870 -0.197 0.000 1.076 324 L CA 1.458 56.104 54.840 -0.324 0.000 0.758 324 L CB -0.450 41.375 42.059 -0.390 0.000 0.890 324 L HN -0.017 nan 8.230 nan 0.000 0.433 325 V N -1.134 118.658 119.914 -0.203 0.000 2.788 325 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 325 V C 2.530 178.476 176.094 -0.247 0.000 1.068 325 V CA 1.205 63.401 62.300 -0.174 0.000 1.090 325 V CB -0.510 31.226 31.823 -0.145 0.000 0.710 325 V HN 0.405 nan 8.190 nan 0.000 0.467 326 R N 0.021 120.286 120.500 -0.393 0.000 2.073 326 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 326 R C 2.422 178.374 176.300 -0.579 0.000 1.134 326 R CA 1.995 57.647 56.100 -0.747 0.000 0.952 326 R CB -0.789 28.690 30.300 -1.368 0.000 0.850 326 R HN 0.430 nan 8.270 nan 0.000 0.433 327 T N 1.897 116.299 114.554 -0.254 0.000 2.746 327 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 327 T C 1.710 176.459 174.700 0.082 0.000 1.039 327 T CA 1.102 63.268 62.100 0.110 0.000 1.142 327 T CB -0.268 68.681 68.868 0.135 0.000 0.866 327 T HN 0.066 nan 8.240 nan 0.000 0.444 328 L N 1.850 123.062 121.223 -0.019 0.000 1.963 328 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 328 L C 2.642 179.508 176.870 -0.006 0.000 1.076 328 L CA 2.371 57.200 54.840 -0.019 0.000 0.772 328 L CB -1.319 40.704 42.059 -0.060 0.000 0.892 328 L HN 0.245 nan 8.230 nan 0.000 0.435 329 A N -1.632 121.163 122.820 -0.042 0.000 1.892 329 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 329 A C 2.350 179.965 177.584 0.052 0.000 1.188 329 A CA 2.160 54.181 52.037 -0.027 0.000 0.631 329 A CB -1.433 17.524 19.000 -0.073 0.000 0.822 329 A HN 0.685 nan 8.150 nan 0.000 0.447 330 Y N -0.321 119.983 120.300 0.006 0.000 2.181 330 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 330 Y C 2.089 178.042 175.900 0.088 0.000 1.146 330 Y CA 1.808 59.974 58.100 0.112 0.000 1.164 330 Y CB -0.277 38.359 38.460 0.293 0.000 0.982 330 Y HN 0.272 nan 8.280 nan 0.000 0.515 331 L N 0.350 121.666 121.223 0.155 0.000 2.017 331 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 331 L C 2.430 179.280 176.870 -0.033 0.000 1.073 331 L CA 2.179 57.054 54.840 0.059 0.000 0.745 331 L CB -1.330 40.784 42.059 0.092 0.000 0.894 331 L HN 0.219 nan 8.230 nan 0.000 0.432 332 A N -1.061 121.740 122.820 -0.032 0.000 1.933 332 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 332 A C 2.306 179.845 177.584 -0.075 0.000 1.175 332 A CA 1.719 53.725 52.037 -0.052 0.000 0.628 332 A CB -0.689 18.282 19.000 -0.050 0.000 0.814 332 A HN 0.596 nan 8.150 nan 0.000 0.444 333 E N -0.415 119.724 120.200 -0.103 0.000 2.268 333 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 333 E C 1.733 178.241 176.600 -0.154 0.000 0.995 333 E CA 0.385 56.714 56.400 -0.119 0.000 0.836 333 E CB -0.158 29.468 29.700 -0.124 0.000 0.763 333 E HN 0.665 nan 8.360 nan 0.000 0.491 334 L N 0.457 121.562 121.223 -0.195 0.000 2.156 334 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 334 L C 1.340 178.154 176.870 -0.094 0.000 1.095 334 L CA 0.098 54.833 54.840 -0.176 0.000 0.770 334 L CB -0.177 41.770 42.059 -0.187 0.000 0.914 334 L HN 0.011 nan 8.230 nan 0.000 0.439 335 S N 0.000 115.657 115.700 -0.071 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 335 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517