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 3lc7_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 A N 3.123 125.920 122.820 -0.038 0.000 2.294 2 A HA 0.709 5.022 4.320 -0.012 0.000 0.316 2 A C -0.028 177.524 177.584 -0.052 0.000 1.359 2 A CA -0.665 51.344 52.037 -0.045 0.000 0.956 2 A CB 0.515 19.490 19.000 -0.043 0.000 1.155 2 A HN 0.729 nan 8.150 nan 0.000 0.544 3 V N 3.063 122.941 119.914 -0.059 0.000 2.637 3 V HA 0.068 4.180 4.120 -0.012 0.000 0.296 3 V C 0.454 176.499 176.094 -0.082 0.000 1.046 3 V CA 0.199 62.459 62.300 -0.067 0.000 1.066 3 V CB 0.796 32.578 31.823 -0.068 0.000 0.968 3 V HN 0.826 nan 8.190 nan 0.000 0.483 4 K N 3.633 123.979 120.400 -0.090 0.000 2.253 4 K HA 0.539 4.852 4.320 -0.012 0.000 0.277 4 K C -0.895 175.616 176.600 -0.149 0.000 1.053 4 K CA -0.302 55.920 56.287 -0.109 0.000 0.892 4 K CB 1.553 33.995 32.500 -0.096 0.000 1.102 4 K HN 0.468 nan 8.250 nan 0.000 0.469 5 V N 2.609 122.432 119.914 -0.152 0.000 2.427 5 V HA 0.549 4.662 4.120 -0.012 0.000 0.286 5 V C -0.170 175.793 176.094 -0.218 0.000 1.034 5 V CA -0.868 61.324 62.300 -0.179 0.000 0.893 5 V CB 1.444 33.188 31.823 -0.132 0.000 0.982 5 V HN 0.872 nan 8.190 nan 0.000 0.452 6 A N 6.024 128.634 122.820 -0.350 0.000 2.317 6 A HA 0.862 5.175 4.320 -0.012 0.000 0.327 6 A C -0.662 176.785 177.584 -0.228 0.000 1.178 6 A CA -0.559 51.226 52.037 -0.421 0.000 0.817 6 A CB 0.664 19.012 19.000 -1.088 0.000 1.189 6 A HN 0.774 nan 8.150 nan 0.000 0.489 7 I N 2.250 122.807 120.570 -0.023 0.000 2.362 7 I HA 0.208 4.371 4.170 -0.012 0.000 0.289 7 I C -0.326 175.912 176.117 0.202 0.000 0.994 7 I CA -0.534 60.835 61.300 0.116 0.000 1.158 7 I CB 1.699 39.871 38.000 0.287 0.000 1.315 7 I HN 0.683 nan 8.210 nan 0.000 0.451 8 N N 4.929 123.747 118.700 0.196 0.000 2.457 8 N HA 0.559 5.292 4.740 -0.012 0.000 0.250 8 N C -0.226 175.475 175.510 0.319 0.000 0.982 8 N CA 0.207 53.441 53.050 0.308 0.000 0.941 8 N CB 1.175 39.870 38.487 0.346 0.000 1.120 8 N HN 0.834 nan 8.380 nan 0.000 0.505 9 G N 3.034 112.039 108.800 0.341 0.000 3.081 9 G HA2 -0.212 3.740 3.960 -0.012 0.000 0.603 9 G HA3 -0.212 3.740 3.960 -0.012 0.000 0.603 9 G C -0.617 174.500 174.900 0.361 0.000 1.106 9 G CA -0.729 44.571 45.100 0.333 0.000 1.001 9 G HN 0.514 nan 8.290 nan 0.000 0.445 10 F N 3.750 123.789 119.950 0.148 0.000 2.980 10 F HA 0.500 5.018 4.527 -0.015 0.000 0.299 10 F C 1.327 177.176 175.800 0.082 0.000 1.211 10 F CA -0.170 57.894 58.000 0.107 0.000 1.328 10 F CB -0.123 38.926 39.000 0.083 0.000 1.154 10 F HN 0.632 nan 8.300 nan 0.000 0.528 11 G N 0.752 109.598 108.800 0.077 0.000 2.546 11 G HA2 0.086 4.039 3.960 -0.012 0.000 0.239 11 G HA3 0.086 4.039 3.960 -0.012 0.000 0.239 11 G C 1.187 176.040 174.900 -0.078 0.000 1.476 11 G CA -0.335 44.773 45.100 0.012 0.000 1.064 11 G HN 0.130 nan 8.290 nan 0.000 0.561 12 R N -0.762 119.723 120.500 -0.025 0.000 2.083 12 R HA -0.064 4.269 4.340 -0.012 0.000 0.237 12 R C 2.487 178.778 176.300 -0.016 0.000 1.137 12 R CA 0.859 56.939 56.100 -0.033 0.000 0.951 12 R CB -0.948 29.356 30.300 0.007 0.000 0.851 12 R HN 0.432 nan 8.270 nan 0.000 0.434 13 I N 0.012 120.610 120.570 0.046 0.000 2.202 13 I HA -0.103 4.060 4.170 -0.012 0.000 0.242 13 I C 2.448 178.607 176.117 0.070 0.000 1.091 13 I CA 1.451 62.812 61.300 0.103 0.000 1.368 13 I CB -1.937 36.174 38.000 0.184 0.000 1.058 13 I HN 0.195 nan 8.210 nan 0.000 0.410 14 G N 1.383 110.216 108.800 0.055 0.000 2.491 14 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.218 14 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.218 14 G C 1.906 176.766 174.900 -0.068 0.000 1.180 14 G CA 0.665 45.815 45.100 0.083 0.000 0.774 14 G HN 0.343 nan 8.290 nan 0.000 0.562 15 R N -0.204 120.043 120.500 -0.422 0.000 2.073 15 R HA 0.163 4.496 4.340 -0.012 0.000 0.229 15 R C 2.719 178.929 176.300 -0.149 0.000 1.120 15 R CA 0.720 56.442 56.100 -0.630 0.000 0.967 15 R CB -0.520 29.287 30.300 -0.821 0.000 0.862 15 R HN 0.327 nan 8.270 nan 0.000 0.436 16 L N 0.532 121.707 121.223 -0.079 0.000 2.042 16 L HA -0.160 4.173 4.340 -0.012 0.000 0.210 16 L C 2.738 179.644 176.870 0.058 0.000 1.076 16 L CA 1.325 56.170 54.840 0.010 0.000 0.749 16 L CB -0.738 41.333 42.059 0.019 0.000 0.893 16 L HN 0.236 nan 8.230 nan 0.000 0.432 17 A N -0.100 122.763 122.820 0.071 0.000 1.902 17 A HA -0.269 4.044 4.320 -0.012 0.000 0.217 17 A C 2.196 179.843 177.584 0.105 0.000 1.181 17 A CA 1.485 53.563 52.037 0.068 0.000 0.623 17 A CB -0.852 18.191 19.000 0.073 0.000 0.818 17 A HN 0.386 nan 8.150 nan 0.000 0.443 18 F N 0.551 120.533 119.950 0.052 0.000 2.095 18 F HA -0.236 4.287 4.527 -0.007 0.000 0.298 18 F C 2.514 178.341 175.800 0.045 0.000 1.104 18 F CA 2.157 60.213 58.000 0.093 0.000 1.232 18 F CB -0.138 38.999 39.000 0.229 0.000 0.987 18 F HN 0.126 nan 8.300 nan 0.000 0.475 19 R N -0.281 120.384 120.500 0.275 0.000 2.073 19 R HA -0.146 4.187 4.340 -0.012 0.000 0.234 19 R C 2.334 178.705 176.300 0.119 0.000 1.134 19 R CA 1.299 57.542 56.100 0.239 0.000 0.952 19 R CB -0.383 30.050 30.300 0.222 0.000 0.850 19 R HN 0.151 nan 8.270 nan 0.000 0.433 20 R N 0.827 121.356 120.500 0.049 0.000 2.091 20 R HA -0.089 4.244 4.340 -0.012 0.000 0.238 20 R C 2.204 178.472 176.300 -0.054 0.000 1.136 20 R CA 1.306 57.401 56.100 -0.008 0.000 0.959 20 R CB -0.620 29.661 30.300 -0.033 0.000 0.856 20 R HN 0.306 nan 8.270 nan 0.000 0.437 21 I N 1.392 121.904 120.570 -0.098 0.000 2.567 21 I HA -0.250 3.913 4.170 -0.012 0.000 0.257 21 I C 2.271 178.289 176.117 -0.165 0.000 1.184 21 I CA 0.888 62.095 61.300 -0.156 0.000 1.451 21 I CB -0.154 37.711 38.000 -0.225 0.000 1.089 21 I HN 0.076 nan 8.210 nan 0.000 0.441 22 Q N 0.765 120.485 119.800 -0.134 0.000 2.124 22 Q HA -0.202 4.130 4.340 -0.012 0.000 0.202 22 Q C 1.572 177.550 176.000 -0.037 0.000 0.977 22 Q CA 1.444 57.211 55.803 -0.060 0.000 0.850 22 Q CB -0.258 28.527 28.738 0.079 0.000 0.901 22 Q HN 0.611 nan 8.270 nan 0.000 0.429 23 E N 0.047 120.226 120.200 -0.035 0.000 2.476 23 E HA 0.078 4.421 4.350 -0.012 0.000 0.191 23 E C -0.437 176.131 176.600 -0.053 0.000 1.064 23 E CA -0.143 56.235 56.400 -0.037 0.000 0.866 23 E CB 0.711 30.393 29.700 -0.030 0.000 0.952 23 E HN -0.059 nan 8.360 nan 0.000 0.492 24 V N 3.363 123.237 119.914 -0.067 0.000 2.293 24 V HA 0.037 4.150 4.120 -0.012 0.000 0.275 24 V C 0.153 176.207 176.094 -0.066 0.000 1.021 24 V CA -0.909 61.349 62.300 -0.071 0.000 0.815 24 V CB 0.757 32.527 31.823 -0.088 0.000 1.025 24 V HN 0.203 nan 8.190 nan 0.000 0.448 25 E N 3.766 123.935 120.200 -0.051 0.000 2.465 25 E HA 0.285 4.628 4.350 -0.012 0.000 0.260 25 E C 1.000 177.570 176.600 -0.049 0.000 0.980 25 E CA 0.514 56.887 56.400 -0.045 0.000 0.927 25 E CB 0.556 30.236 29.700 -0.034 0.000 0.934 25 E HN 1.045 nan 8.360 nan 0.000 0.459 26 G N 3.171 111.941 108.800 -0.051 0.000 2.148 26 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.254 26 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.254 26 G C -0.070 174.791 174.900 -0.064 0.000 0.981 26 G CA 0.303 45.371 45.100 -0.052 0.000 0.670 26 G HN 0.479 nan 8.290 nan 0.000 0.528 27 L N 0.334 121.511 121.223 -0.078 0.000 2.385 27 L HA 0.686 5.019 4.340 -0.012 0.000 0.273 27 L C -0.615 176.186 176.870 -0.114 0.000 0.990 27 L CA -0.868 53.915 54.840 -0.095 0.000 0.821 27 L CB 1.881 43.879 42.059 -0.102 0.000 1.279 27 L HN 0.017 nan 8.230 nan 0.000 0.412 28 E N 3.249 123.378 120.200 -0.119 0.000 2.263 28 E HA 0.284 4.626 4.350 -0.012 0.000 0.268 28 E C -1.143 175.371 176.600 -0.144 0.000 0.884 28 E CA -0.662 55.656 56.400 -0.137 0.000 0.766 28 E CB 3.219 32.861 29.700 -0.098 0.000 1.196 28 E HN 0.171 nan 8.360 nan 0.000 0.416 29 V N 3.293 123.089 119.914 -0.196 0.000 2.439 29 V HA 0.001 4.113 4.120 -0.012 0.000 0.271 29 V C 1.418 177.476 176.094 -0.061 0.000 1.040 29 V CA 0.052 62.278 62.300 -0.123 0.000 1.002 29 V CB 0.582 32.336 31.823 -0.115 0.000 1.000 29 V HN 0.645 nan 8.190 nan 0.000 0.477 30 V N 2.094 121.972 119.914 -0.061 0.000 3.431 30 V HA 0.662 4.775 4.120 -0.012 0.000 0.253 30 V C 0.733 176.819 176.094 -0.014 0.000 1.184 30 V CA 0.734 63.008 62.300 -0.044 0.000 1.104 30 V CB 0.135 31.934 31.823 -0.041 0.000 0.799 30 V HN 0.811 nan 8.190 nan 0.000 0.462 31 A N -0.278 122.545 122.820 0.005 0.000 2.515 31 A HA 0.838 5.151 4.320 -0.012 0.000 0.298 31 A C -1.173 176.473 177.584 0.104 0.000 1.059 31 A CA -0.482 51.631 52.037 0.127 0.000 0.698 31 A CB 2.374 21.594 19.000 0.367 0.000 1.289 31 A HN 0.347 nan 8.150 nan 0.000 0.404 32 V N 1.918 121.902 119.914 0.117 0.000 2.588 32 V HA 0.467 4.580 4.120 -0.012 0.000 0.304 32 V C -0.648 175.595 176.094 0.248 0.000 1.042 32 V CA -0.662 61.676 62.300 0.064 0.000 0.877 32 V CB 1.996 33.621 31.823 -0.330 0.000 0.996 32 V HN 0.938 nan 8.190 nan 0.000 0.425 33 N N 3.370 122.277 118.700 0.344 0.000 2.372 33 N HA 0.571 5.304 4.740 -0.012 0.000 0.285 33 N C -1.483 174.191 175.510 0.273 0.000 1.008 33 N CA -0.292 52.974 53.050 0.361 0.000 0.880 33 N CB 1.413 40.158 38.487 0.430 0.000 1.239 33 N HN 0.828 nan 8.380 nan 0.000 0.484 34 D N 2.591 123.121 120.400 0.216 0.000 2.663 34 D HA 0.175 4.808 4.640 -0.012 0.000 0.233 34 D C -1.312 175.078 176.300 0.149 0.000 1.240 34 D CA -0.424 53.699 54.000 0.204 0.000 0.774 34 D CB 1.136 42.077 40.800 0.236 0.000 1.443 34 D HN 0.365 nan 8.370 nan 0.000 0.441 35 L N 2.322 123.623 121.223 0.130 0.000 2.399 35 L HA 0.364 4.696 4.340 -0.012 0.000 0.257 35 L C 0.641 177.558 176.870 0.078 0.000 1.236 35 L CA 0.346 55.240 54.840 0.089 0.000 1.144 35 L CB 0.127 42.225 42.059 0.065 0.000 1.379 35 L HN 0.312 nan 8.230 nan 0.000 0.414 36 T N -1.202 113.397 114.554 0.074 0.000 2.733 36 T HA 0.249 4.591 4.350 -0.012 0.000 0.312 36 T C -1.618 173.110 174.700 0.045 0.000 1.590 36 T CA -0.835 61.300 62.100 0.059 0.000 1.005 36 T CB 1.149 70.060 68.868 0.071 0.000 1.528 36 T HN 0.511 nan 8.240 nan 0.000 0.496 37 D N 1.297 121.715 120.400 0.031 0.000 2.398 37 D HA 0.189 4.822 4.640 -0.012 0.000 0.247 37 D C 0.244 176.555 176.300 0.017 0.000 1.227 37 D CA -0.301 53.710 54.000 0.019 0.000 0.980 37 D CB 0.640 41.447 40.800 0.011 0.000 1.106 37 D HN 0.497 nan 8.370 nan 0.000 0.493 38 D N -0.237 120.174 120.400 0.017 0.000 2.178 38 D HA -0.150 4.482 4.640 -0.012 0.000 0.202 38 D C 1.342 177.626 176.300 -0.027 0.000 0.974 38 D CA 1.075 55.093 54.000 0.031 0.000 0.841 38 D CB -0.219 40.623 40.800 0.070 0.000 0.953 38 D HN 0.518 nan 8.370 nan 0.000 0.478 39 D N -0.414 119.980 120.400 -0.010 0.000 2.144 39 D HA -0.132 4.501 4.640 -0.012 0.000 0.200 39 D C 1.936 178.233 176.300 -0.005 0.000 0.978 39 D CA 0.649 54.642 54.000 -0.011 0.000 0.833 39 D CB 0.056 40.853 40.800 -0.005 0.000 0.961 39 D HN -0.039 nan 8.370 nan 0.000 0.470 40 M N -0.286 119.314 119.600 -0.000 0.000 2.099 40 M HA -0.003 4.470 4.480 -0.012 0.000 0.262 40 M C 1.715 178.038 176.300 0.038 0.000 1.067 40 M CA 1.392 56.710 55.300 0.030 0.000 1.124 40 M CB -0.314 32.306 32.600 0.033 0.000 1.353 40 M HN 0.084 nan 8.290 nan 0.000 0.410 41 L N -0.465 120.747 121.223 -0.017 0.000 2.046 41 L HA -0.160 4.173 4.340 -0.012 0.000 0.208 41 L C 2.542 179.243 176.870 -0.281 0.000 1.077 41 L CA 1.291 56.102 54.840 -0.048 0.000 0.747 41 L CB -1.261 40.709 42.059 -0.148 0.000 0.896 41 L HN 0.434 nan 8.230 nan 0.000 0.432 42 A N -0.815 121.728 122.820 -0.461 0.000 1.929 42 A HA -0.259 4.054 4.320 -0.012 0.000 0.216 42 A C 2.087 179.539 177.584 -0.220 0.000 1.176 42 A CA 1.653 53.356 52.037 -0.557 0.000 0.628 42 A CB -0.766 17.975 19.000 -0.431 0.000 0.816 42 A HN 0.490 nan 8.150 nan 0.000 0.444 43 H N 0.047 119.038 119.070 -0.133 0.000 2.321 43 H HA -0.011 4.547 4.556 0.003 0.000 0.300 43 H C 1.694 177.027 175.328 0.008 0.000 1.087 43 H CA 2.060 58.111 56.048 0.004 0.000 1.319 43 H CB -0.214 29.579 29.762 0.052 0.000 1.379 43 H HN 0.349 nan 8.280 nan 0.000 0.501 44 L N -0.245 120.993 121.223 0.027 0.000 2.275 44 L HA -0.091 4.242 4.340 -0.012 0.000 0.215 44 L C 2.225 178.987 176.870 -0.180 0.000 1.119 44 L CA 0.429 55.243 54.840 -0.043 0.000 0.790 44 L CB -0.233 41.827 42.059 0.002 0.000 0.919 44 L HN 0.328 nan 8.230 nan 0.000 0.443 45 L N 0.062 121.135 121.223 -0.250 0.000 2.109 45 L HA -0.146 4.187 4.340 -0.012 0.000 0.207 45 L C 2.437 179.093 176.870 -0.356 0.000 1.086 45 L CA 1.742 56.358 54.840 -0.374 0.000 0.760 45 L CB -0.433 41.343 42.059 -0.471 0.000 0.910 45 L HN 0.035 nan 8.230 nan 0.000 0.437 46 K N -1.592 118.601 120.400 -0.345 0.000 2.057 46 K HA -0.111 4.202 4.320 -0.012 0.000 0.206 46 K C -0.383 175.863 176.600 -0.589 0.000 1.050 46 K CA 1.110 57.138 56.287 -0.432 0.000 0.935 46 K CB -0.041 32.082 32.500 -0.629 0.000 0.715 46 K HN 0.247 nan 8.250 nan 0.000 0.439 47 Y N 0.019 120.201 120.300 -0.195 0.000 2.393 47 Y HA 0.339 4.881 4.550 -0.013 0.000 0.341 47 Y C -0.717 175.116 175.900 -0.113 0.000 0.988 47 Y CA -1.510 56.492 58.100 -0.164 0.000 1.078 47 Y CB 1.760 40.052 38.460 -0.279 0.000 1.203 47 Y HN -0.082 nan 8.280 nan 0.000 0.453 48 D N 1.117 121.569 120.400 0.086 0.000 2.890 48 D HA 0.175 4.808 4.640 -0.012 0.000 0.233 48 D C 0.261 176.586 176.300 0.042 0.000 1.306 48 D CA -0.167 53.854 54.000 0.035 0.000 0.929 48 D CB 2.133 42.936 40.800 0.004 0.000 1.512 48 D HN 0.614 nan 8.370 nan 0.000 0.568 49 T N 2.892 117.466 114.554 0.033 0.000 2.607 49 T HA -0.160 4.183 4.350 -0.012 0.000 0.267 49 T C 1.858 176.566 174.700 0.012 0.000 1.049 49 T CA 1.310 63.426 62.100 0.027 0.000 1.162 49 T CB 0.070 68.954 68.868 0.027 0.000 0.863 49 T HN 0.448 nan 8.240 nan 0.000 0.424 50 M N 0.556 120.154 119.600 -0.003 0.000 2.357 50 M HA 0.161 4.634 4.480 -0.012 0.000 0.266 50 M C 2.116 178.410 176.300 -0.010 0.000 1.095 50 M CA 1.082 56.371 55.300 -0.017 0.000 1.156 50 M CB -0.913 31.662 32.600 -0.041 0.000 1.365 50 M HN 0.143 nan 8.290 nan 0.000 0.447 51 Q N 0.400 120.199 119.800 -0.002 0.000 2.425 51 Q HA 0.330 4.663 4.340 -0.012 0.000 0.204 51 Q C 0.811 176.822 176.000 0.018 0.000 0.933 51 Q CA 0.627 56.434 55.803 0.005 0.000 0.939 51 Q CB 0.265 29.008 28.738 0.009 0.000 1.044 51 Q HN 0.591 nan 8.270 nan 0.000 0.513 52 G N 1.500 110.315 108.800 0.026 0.000 2.712 52 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.683 52 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.683 52 G C -0.998 173.931 174.900 0.049 0.000 1.320 52 G CA -0.893 44.228 45.100 0.035 0.000 0.847 52 G HN 0.217 nan 8.290 nan 0.000 0.553 53 R N -0.712 119.816 120.500 0.047 0.000 2.537 53 R HA 0.320 4.653 4.340 -0.012 0.000 0.280 53 R C 0.284 176.598 176.300 0.022 0.000 1.058 53 R CA -0.244 55.868 56.100 0.020 0.000 1.057 53 R CB 0.395 30.709 30.300 0.022 0.000 0.973 53 R HN 0.471 nan 8.270 nan 0.000 0.438 54 F N 3.196 123.054 119.950 -0.155 0.000 2.506 54 F HA 0.028 4.548 4.527 -0.012 0.000 0.371 54 F C 0.386 176.127 175.800 -0.098 0.000 1.078 54 F CA -0.292 57.643 58.000 -0.108 0.000 1.195 54 F CB 0.600 39.529 39.000 -0.118 0.000 1.099 54 F HN 0.464 nan 8.300 nan 0.000 0.548 55 T N 3.331 117.498 114.554 -0.645 0.000 2.749 55 T HA 0.707 5.050 4.350 -0.012 0.000 0.295 55 T C 0.090 174.314 174.700 -0.793 0.000 0.936 55 T CA 0.064 61.849 62.100 -0.525 0.000 1.060 55 T CB 0.674 69.352 68.868 -0.318 0.000 0.904 55 T HN 1.401 nan 8.240 nan 0.000 0.500 56 G N 1.761 110.302 108.800 -0.433 0.000 2.402 56 G HA2 0.087 4.040 3.960 -0.012 0.000 0.666 56 G HA3 0.087 4.040 3.960 -0.012 0.000 0.666 56 G C -1.188 173.708 174.900 -0.007 0.000 1.402 56 G CA -1.176 43.764 45.100 -0.267 0.000 0.920 56 G HN 0.912 nan 8.290 nan 0.000 0.651 57 E N -0.359 119.884 120.200 0.072 0.000 2.257 57 E HA 0.467 4.810 4.350 -0.012 0.000 0.278 57 E C -0.030 176.683 176.600 0.189 0.000 1.049 57 E CA -0.405 56.059 56.400 0.107 0.000 0.876 57 E CB 1.079 30.823 29.700 0.072 0.000 1.035 57 E HN 0.428 nan 8.360 nan 0.000 0.419 58 V N 5.373 125.382 119.914 0.158 0.000 2.448 58 V HA 0.322 4.435 4.120 -0.012 0.000 0.295 58 V C -0.543 175.608 176.094 0.096 0.000 1.025 58 V CA -0.641 61.744 62.300 0.141 0.000 0.859 58 V CB 1.425 33.278 31.823 0.049 0.000 0.988 58 V HN 0.713 nan 8.190 nan 0.000 0.431 59 E N 3.579 123.854 120.200 0.125 0.000 2.308 59 E HA 0.613 4.956 4.350 -0.012 0.000 0.275 59 E C -1.552 175.123 176.600 0.125 0.000 0.890 59 E CA -1.025 55.434 56.400 0.099 0.000 0.754 59 E CB 2.313 32.063 29.700 0.083 0.000 1.207 59 E HN 0.244 nan 8.360 nan 0.000 0.426 60 V N 3.076 123.044 119.914 0.091 0.000 2.381 60 V HA 0.112 4.224 4.120 -0.012 0.000 0.257 60 V C 0.698 176.837 176.094 0.074 0.000 1.057 60 V CA -0.343 62.014 62.300 0.097 0.000 1.013 60 V CB -0.025 31.833 31.823 0.058 0.000 1.069 60 V HN 0.589 nan 8.190 nan 0.000 0.484 61 V N 2.000 121.960 119.914 0.077 0.000 3.369 61 V HA 0.446 4.559 4.120 -0.012 0.000 0.309 61 V C 1.304 177.411 176.094 0.021 0.000 1.069 61 V CA -0.195 62.129 62.300 0.040 0.000 1.042 61 V CB 1.411 33.251 31.823 0.028 0.000 1.192 61 V HN 0.652 nan 8.190 nan 0.000 0.447 62 D N 1.567 121.971 120.400 0.006 0.000 2.078 62 D HA -0.067 4.566 4.640 -0.012 0.000 0.193 62 D C 1.200 177.488 176.300 -0.021 0.000 0.990 62 D CA 1.970 55.968 54.000 -0.003 0.000 0.827 62 D CB -0.251 40.547 40.800 -0.003 0.000 0.975 62 D HN 0.867 nan 8.370 nan 0.000 0.451 63 G N -0.559 108.218 108.800 -0.038 0.000 3.515 63 G HA2 0.504 4.457 3.960 -0.012 0.000 0.288 63 G HA3 0.504 4.457 3.960 -0.012 0.000 0.288 63 G C 0.419 175.245 174.900 -0.124 0.000 1.012 63 G CA 0.301 45.356 45.100 -0.076 0.000 1.689 63 G HN 0.614 nan 8.290 nan 0.000 0.572 64 G N 0.733 109.471 108.800 -0.104 0.000 2.451 64 G HA2 0.301 4.254 3.960 -0.012 0.000 0.208 64 G HA3 0.301 4.254 3.960 -0.012 0.000 0.208 64 G C -0.356 174.547 174.900 0.006 0.000 1.248 64 G CA -0.239 44.787 45.100 -0.123 0.000 0.989 64 G HN 1.586 nan 8.290 nan 0.000 0.559 65 F N -1.135 118.755 119.950 -0.101 0.000 2.626 65 F HA 0.910 5.431 4.527 -0.010 0.000 0.311 65 F C -0.313 175.468 175.800 -0.032 0.000 1.088 65 F CA -1.483 56.477 58.000 -0.068 0.000 0.949 65 F CB 1.557 40.503 39.000 -0.089 0.000 1.322 65 F HN 0.581 nan 8.300 nan 0.000 0.461 66 R N 1.862 122.483 120.500 0.201 0.000 2.393 66 R HA 0.710 5.042 4.340 -0.012 0.000 0.310 66 R C -1.707 174.743 176.300 0.250 0.000 0.968 66 R CA -1.046 55.135 56.100 0.135 0.000 0.867 66 R CB 2.310 32.666 30.300 0.095 0.000 1.124 66 R HN 0.664 nan 8.270 nan 0.000 0.450 67 V N 3.628 123.689 119.914 0.245 0.000 2.407 67 V HA 0.165 4.278 4.120 -0.012 0.000 0.291 67 V C 0.082 176.321 176.094 0.242 0.000 1.018 67 V CA -0.940 61.556 62.300 0.327 0.000 0.842 67 V CB 1.226 33.344 31.823 0.492 0.000 0.996 67 V HN 0.934 nan 8.190 nan 0.000 0.426 68 N N 4.178 123.003 118.700 0.210 0.000 2.714 68 N HA -0.244 4.489 4.740 -0.012 0.000 0.252 68 N C 1.226 176.790 175.510 0.090 0.000 1.014 68 N CA 0.705 53.832 53.050 0.129 0.000 0.735 68 N CB -0.778 37.780 38.487 0.119 0.000 0.924 68 N HN 1.382 nan 8.380 nan 0.000 0.540 69 G N -0.848 108.002 108.800 0.084 0.000 2.347 69 G HA2 -0.404 3.549 3.960 -0.012 0.000 0.247 69 G HA3 -0.404 3.549 3.960 -0.012 0.000 0.247 69 G C 0.090 175.017 174.900 0.045 0.000 1.037 69 G CA 0.799 45.932 45.100 0.056 0.000 0.622 69 G HN 0.472 nan 8.290 nan 0.000 0.521 70 K N 1.580 122.013 120.400 0.055 0.000 2.297 70 K HA 0.404 4.717 4.320 -0.012 0.000 0.286 70 K C 0.232 176.837 176.600 0.009 0.000 1.053 70 K CA -0.304 56.000 56.287 0.029 0.000 0.940 70 K CB 1.313 33.830 32.500 0.029 0.000 1.019 70 K HN 0.396 nan 8.250 nan 0.000 0.475 71 E N 2.539 122.722 120.200 -0.027 0.000 2.338 71 E HA 0.096 4.438 4.350 -0.012 0.000 0.272 71 E C -1.022 175.488 176.600 -0.151 0.000 1.029 71 E CA -0.372 55.978 56.400 -0.084 0.000 0.872 71 E CB 0.930 30.589 29.700 -0.069 0.000 1.015 71 E HN 0.194 nan 8.360 nan 0.000 0.417 72 V N 5.237 124.953 119.914 -0.330 0.000 2.409 72 V HA 0.230 4.343 4.120 -0.012 0.000 0.291 72 V C -0.176 175.614 176.094 -0.506 0.000 1.020 72 V CA -0.787 61.244 62.300 -0.449 0.000 0.848 72 V CB 1.611 32.985 31.823 -0.748 0.000 0.990 72 V HN 0.627 nan 8.190 nan 0.000 0.430 73 K N 2.834 123.055 120.400 -0.297 0.000 2.298 73 K HA 0.526 4.838 4.320 -0.012 0.000 0.280 73 K C 0.260 176.578 176.600 -0.471 0.000 1.032 73 K CA -0.024 56.057 56.287 -0.344 0.000 0.958 73 K CB 1.058 33.472 32.500 -0.144 0.000 0.978 73 K HN 0.881 nan 8.250 nan 0.000 0.472 74 S N 1.991 117.283 115.700 -0.680 0.000 2.566 74 S HA 0.749 5.212 4.470 -0.012 0.000 0.298 74 S C -0.834 173.223 174.600 -0.906 0.000 1.083 74 S CA -0.891 56.985 58.200 -0.540 0.000 0.978 74 S CB 0.830 63.901 63.200 -0.214 0.000 1.073 74 S HN 0.377 nan 8.310 nan 0.000 0.491 75 F N -0.052 119.920 119.950 0.038 0.000 2.645 75 F HA 0.572 5.093 4.527 -0.010 0.000 0.310 75 F C 0.002 175.818 175.800 0.027 0.000 1.102 75 F CA -0.868 57.142 58.000 0.017 0.000 0.952 75 F CB 2.567 41.559 39.000 -0.013 0.000 1.326 75 F HN 0.688 nan 8.300 nan 0.000 0.456 76 S N 0.342 116.156 115.700 0.189 0.000 2.062 76 S HA 0.372 4.834 4.470 -0.012 0.000 0.163 76 S C -0.943 173.708 174.600 0.085 0.000 1.612 76 S CA -0.585 57.688 58.200 0.122 0.000 1.251 76 S CB 0.458 63.705 63.200 0.079 0.000 1.174 76 S HN 0.508 nan 8.310 nan 0.000 0.428 77 E N 2.571 122.815 120.200 0.075 0.000 2.092 77 E HA 0.468 4.811 4.350 -0.012 0.000 0.271 77 E C -2.125 174.481 176.600 0.010 0.000 0.919 77 E CA -2.502 53.899 56.400 0.003 0.000 0.760 77 E CB 1.114 30.760 29.700 -0.089 0.000 1.106 77 E HN 0.138 nan 8.360 nan 0.000 0.408 78 P HA -0.027 nan 4.420 nan 0.000 0.220 78 P C -0.294 177.019 177.300 0.022 0.000 1.148 78 P CA 0.764 63.867 63.100 0.005 0.000 0.803 78 P CB 0.292 31.971 31.700 -0.036 0.000 0.782 79 D N -0.525 119.870 120.400 -0.009 0.000 2.443 79 D HA 0.324 4.957 4.640 -0.012 0.000 0.221 79 D C 1.094 177.356 176.300 -0.064 0.000 1.097 79 D CA -0.543 53.458 54.000 0.001 0.000 0.865 79 D CB 0.821 41.603 40.800 -0.030 0.000 1.034 79 D HN -0.124 nan 8.370 nan 0.000 0.511 80 A N 2.890 125.673 122.820 -0.062 0.000 2.076 80 A HA -0.178 4.135 4.320 -0.012 0.000 0.220 80 A C 2.059 179.444 177.584 -0.332 0.000 1.160 80 A CA 1.823 53.666 52.037 -0.323 0.000 0.653 80 A CB -0.446 18.036 19.000 -0.863 0.000 0.801 80 A HN 0.594 nan 8.150 nan 0.000 0.455 81 S N -0.639 114.943 115.700 -0.197 0.000 2.447 81 S HA -0.070 4.393 4.470 -0.012 0.000 0.233 81 S C 1.405 175.895 174.600 -0.182 0.000 1.006 81 S CA 1.394 59.502 58.200 -0.152 0.000 0.957 81 S CB -0.180 62.975 63.200 -0.074 0.000 0.773 81 S HN 0.496 nan 8.310 nan 0.000 0.507 82 K N 0.659 120.931 120.400 -0.213 0.000 2.417 82 K HA 0.408 4.721 4.320 -0.012 0.000 0.196 82 K C -0.190 176.186 176.600 -0.373 0.000 1.023 82 K CA -0.109 56.041 56.287 -0.228 0.000 1.122 82 K CB -0.059 32.342 32.500 -0.165 0.000 0.850 82 K HN 0.407 nan 8.250 nan 0.000 0.521 83 L N 2.270 123.136 121.223 -0.594 0.000 2.371 83 L HA 0.204 4.537 4.340 -0.012 0.000 0.272 83 L C -1.682 174.648 176.870 -0.900 0.000 1.124 83 L CA -1.844 52.364 54.840 -1.052 0.000 0.816 83 L CB 0.725 41.633 42.059 -1.918 0.000 1.129 83 L HN -0.060 nan 8.230 nan 0.000 0.448 84 P HA -0.041 nan 4.420 nan 0.000 0.237 84 P C 0.479 177.753 177.300 -0.043 0.000 1.723 84 P CA 0.259 63.130 63.100 -0.382 0.000 0.882 84 P CB -0.270 31.206 31.700 -0.374 0.000 1.810 85 W N 1.591 122.804 121.300 -0.146 0.000 2.409 85 W HA -0.160 4.492 4.660 -0.013 0.000 0.299 85 W C 2.341 178.826 176.519 -0.058 0.000 1.203 85 W CA 0.363 57.653 57.345 -0.093 0.000 1.298 85 W CB -0.324 29.103 29.460 -0.056 0.000 1.127 85 W HN 0.119 nan 8.180 nan 0.000 0.528 86 K N 0.402 120.913 120.400 0.185 0.000 2.044 86 K HA -0.263 4.049 4.320 -0.012 0.000 0.210 86 K C 1.440 178.084 176.600 0.074 0.000 1.049 86 K CA 2.260 58.604 56.287 0.095 0.000 0.927 86 K CB -0.841 31.690 32.500 0.052 0.000 0.713 86 K HN -0.083 nan 8.250 nan 0.000 0.443 87 D N 0.414 120.854 120.400 0.067 0.000 2.218 87 D HA -0.058 4.575 4.640 -0.012 0.000 0.204 87 D C 1.427 177.770 176.300 0.072 0.000 0.976 87 D CA 0.925 54.956 54.000 0.052 0.000 0.853 87 D CB 0.106 40.925 40.800 0.032 0.000 0.939 87 D HN 0.313 nan 8.370 nan 0.000 0.481 88 L N -0.735 120.552 121.223 0.107 0.000 2.693 88 L HA 0.169 4.502 4.340 -0.012 0.000 0.235 88 L C 0.469 177.371 176.870 0.052 0.000 1.127 88 L CA -0.189 54.714 54.840 0.104 0.000 0.914 88 L CB -0.081 42.085 42.059 0.178 0.000 1.193 88 L HN -0.068 nan 8.230 nan 0.000 0.502 89 N N 1.370 120.096 118.700 0.043 0.000 2.735 89 N HA -0.199 4.534 4.740 -0.012 0.000 0.248 89 N C -0.185 175.305 175.510 -0.034 0.000 1.083 89 N CA 0.270 53.325 53.050 0.008 0.000 0.703 89 N CB -0.855 37.633 38.487 0.001 0.000 1.005 89 N HN 0.116 nan 8.380 nan 0.000 0.550 90 I N 0.583 121.117 120.570 -0.060 0.000 2.587 90 I HA -0.025 4.138 4.170 -0.012 0.000 0.284 90 I C 1.426 177.453 176.117 -0.150 0.000 1.134 90 I CA 0.370 61.561 61.300 -0.182 0.000 1.410 90 I CB 0.469 38.213 38.000 -0.427 0.000 1.392 90 I HN 0.207 nan 8.210 nan 0.000 0.545 91 D N 5.353 125.666 120.400 -0.146 0.000 2.162 91 D HA 0.044 4.677 4.640 -0.012 0.000 0.205 91 D C 0.332 176.556 176.300 -0.127 0.000 0.964 91 D CA 1.294 55.229 54.000 -0.108 0.000 0.847 91 D CB 0.677 41.424 40.800 -0.088 0.000 0.988 91 D HN 0.291 nan 8.370 nan 0.000 0.480 92 V N 1.297 121.105 119.914 -0.177 0.000 2.777 92 V HA 0.246 4.359 4.120 -0.012 0.000 0.306 92 V C -0.282 175.647 176.094 -0.275 0.000 1.112 92 V CA -0.936 61.257 62.300 -0.178 0.000 0.917 92 V CB 2.742 34.494 31.823 -0.118 0.000 1.018 92 V HN -0.260 nan 8.190 nan 0.000 0.426 93 V N 5.208 124.931 119.914 -0.318 0.000 2.383 93 V HA 0.368 4.481 4.120 -0.012 0.000 0.275 93 V C 0.181 176.141 176.094 -0.224 0.000 1.036 93 V CA -0.460 61.595 62.300 -0.409 0.000 0.889 93 V CB 1.594 33.003 31.823 -0.691 0.000 0.985 93 V HN 0.697 nan 8.190 nan 0.000 0.459 94 L N 4.343 125.481 121.223 -0.143 0.000 2.433 94 L HA 0.241 4.574 4.340 -0.012 0.000 0.284 94 L C 0.592 177.466 176.870 0.007 0.000 1.120 94 L CA -0.144 54.675 54.840 -0.034 0.000 0.879 94 L CB 0.527 42.596 42.059 0.018 0.000 1.232 94 L HN 0.692 nan 8.230 nan 0.000 0.454 95 E N 3.082 123.301 120.200 0.032 0.000 2.003 95 E HA 0.098 4.441 4.350 -0.012 0.000 0.279 95 E C -0.299 176.421 176.600 0.200 0.000 1.132 95 E CA -0.210 56.270 56.400 0.133 0.000 0.888 95 E CB 0.355 30.164 29.700 0.183 0.000 1.056 95 E HN 0.527 nan 8.360 nan 0.000 0.399 96 C N 3.122 122.558 119.300 0.227 0.000 3.115 96 C HA 0.144 4.597 4.460 -0.012 0.000 0.277 96 C C 1.736 176.865 174.990 0.232 0.000 1.460 96 C CA 0.263 59.410 59.018 0.216 0.000 1.789 96 C CB -1.140 26.720 27.740 0.200 0.000 2.674 96 C HN 0.835 nan 8.230 nan 0.000 0.582 97 T N -2.238 112.502 114.554 0.309 0.000 3.043 97 T HA 0.235 4.578 4.350 -0.012 0.000 0.263 97 T C 1.812 176.616 174.700 0.173 0.000 1.094 97 T CA 1.566 63.879 62.100 0.354 0.000 1.127 97 T CB -0.187 69.029 68.868 0.581 0.000 0.905 97 T HN 1.031 nan 8.240 nan 0.000 0.490 98 G N 0.548 109.409 108.800 0.101 0.000 2.179 98 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.260 98 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.260 98 G C 0.368 175.086 174.900 -0.304 0.000 0.977 98 G CA 0.268 45.289 45.100 -0.132 0.000 0.641 98 G HN 0.559 nan 8.290 nan 0.000 0.533 99 F N -0.849 119.153 119.950 0.087 0.000 2.678 99 F HA 0.472 4.991 4.527 -0.013 0.000 0.305 99 F C 1.003 176.612 175.800 -0.318 0.000 1.090 99 F CA -0.262 57.665 58.000 -0.122 0.000 1.272 99 F CB 0.517 39.388 39.000 -0.214 0.000 1.060 99 F HN 0.208 nan 8.300 nan 0.000 0.576 100 Y N -0.526 119.897 120.300 0.205 0.000 2.629 100 Y HA 0.162 4.704 4.550 -0.013 0.000 0.282 100 Y C 0.933 176.909 175.900 0.127 0.000 0.994 100 Y CA -0.815 57.381 58.100 0.160 0.000 1.126 100 Y CB -0.037 38.531 38.460 0.179 0.000 1.187 100 Y HN -0.097 nan 8.280 nan 0.000 0.600 101 T N -2.784 111.876 114.554 0.176 0.000 3.419 101 T HA 0.317 4.660 4.350 -0.012 0.000 0.228 101 T C -0.504 174.260 174.700 0.107 0.000 0.939 101 T CA -0.236 61.943 62.100 0.132 0.000 0.992 101 T CB -0.302 68.611 68.868 0.075 0.000 1.186 101 T HN 0.312 nan 8.240 nan 0.000 0.612 102 D N -0.334 120.145 120.400 0.131 0.000 2.886 102 D HA 0.290 4.923 4.640 -0.012 0.000 0.216 102 D C 0.831 177.203 176.300 0.120 0.000 1.256 102 D CA -0.771 53.292 54.000 0.105 0.000 0.844 102 D CB 1.868 42.719 40.800 0.086 0.000 1.669 102 D HN -0.002 nan 8.370 nan 0.000 0.513 103 K N 2.179 122.637 120.400 0.097 0.000 2.034 103 K HA -0.215 4.098 4.320 -0.012 0.000 0.214 103 K C 0.861 177.519 176.600 0.097 0.000 1.051 103 K CA 2.252 58.595 56.287 0.093 0.000 0.931 103 K CB -0.165 32.378 32.500 0.072 0.000 0.715 103 K HN 0.435 nan 8.250 nan 0.000 0.446 104 D N -0.103 120.348 120.400 0.085 0.000 2.117 104 D HA -0.107 4.526 4.640 -0.012 0.000 0.198 104 D C 1.733 178.096 176.300 0.104 0.000 0.982 104 D CA 1.141 55.189 54.000 0.080 0.000 0.828 104 D CB -0.029 40.809 40.800 0.062 0.000 0.967 104 D HN 0.291 nan 8.370 nan 0.000 0.464 105 K N 0.114 120.591 120.400 0.129 0.000 2.097 105 K HA -0.004 4.309 4.320 -0.012 0.000 0.205 105 K C 1.839 178.613 176.600 0.291 0.000 1.050 105 K CA 1.014 57.415 56.287 0.190 0.000 0.938 105 K CB -0.013 32.589 32.500 0.170 0.000 0.718 105 K HN 0.040 nan 8.250 nan 0.000 0.442 106 A N 0.504 123.475 122.820 0.252 0.000 2.172 106 A HA -0.148 4.165 4.320 -0.012 0.000 0.216 106 A C 1.816 179.490 177.584 0.150 0.000 1.154 106 A CA 1.006 53.179 52.037 0.226 0.000 0.701 106 A CB -0.307 18.833 19.000 0.233 0.000 0.789 106 A HN 0.347 nan 8.150 nan 0.000 0.465 107 Q N -0.268 119.606 119.800 0.123 0.000 2.364 107 Q HA -0.047 4.286 4.340 -0.012 0.000 0.209 107 Q C 1.999 178.039 176.000 0.066 0.000 0.977 107 Q CA 1.308 57.168 55.803 0.094 0.000 0.885 107 Q CB -0.542 28.242 28.738 0.077 0.000 0.941 107 Q HN 0.656 nan 8.270 nan 0.000 0.464 108 A N -0.267 122.566 122.820 0.022 0.000 1.948 108 A HA -0.257 4.056 4.320 -0.012 0.000 0.220 108 A C 1.668 179.202 177.584 -0.084 0.000 1.177 108 A CA 1.772 53.773 52.037 -0.060 0.000 0.636 108 A CB -0.798 18.135 19.000 -0.111 0.000 0.815 108 A HN 0.483 nan 8.150 nan 0.000 0.449 109 H N -0.492 118.591 119.070 0.023 0.000 2.389 109 H HA -0.062 4.487 4.556 -0.013 0.000 0.299 109 H C 2.113 177.538 175.328 0.162 0.000 1.081 109 H CA 1.519 57.649 56.048 0.136 0.000 1.345 109 H CB -0.189 29.651 29.762 0.129 0.000 1.393 109 H HN 0.379 nan 8.280 nan 0.000 0.520 110 I N 1.035 121.731 120.570 0.209 0.000 2.315 110 I HA -0.177 3.986 4.170 -0.012 0.000 0.248 110 I C 2.216 178.394 176.117 0.101 0.000 1.117 110 I CA 0.877 62.257 61.300 0.133 0.000 1.404 110 I CB -0.981 37.075 38.000 0.093 0.000 1.071 110 I HN 0.260 nan 8.210 nan 0.000 0.419 111 E N 0.940 121.184 120.200 0.074 0.000 2.085 111 E HA -0.187 4.156 4.350 -0.012 0.000 0.194 111 E C 2.230 178.848 176.600 0.030 0.000 0.994 111 E CA 1.447 57.868 56.400 0.037 0.000 0.801 111 E CB -0.048 29.657 29.700 0.008 0.000 0.743 111 E HN 0.479 nan 8.360 nan 0.000 0.453 112 A N -0.221 122.627 122.820 0.046 0.000 2.119 112 A HA 0.090 4.402 4.320 -0.012 0.000 0.217 112 A C 1.740 179.385 177.584 0.102 0.000 1.153 112 A CA 1.316 53.354 52.037 0.001 0.000 0.692 112 A CB 0.001 18.924 19.000 -0.129 0.000 0.799 112 A HN 0.393 nan 8.150 nan 0.000 0.458 113 G N -2.925 105.974 108.800 0.165 0.000 2.198 113 G HA2 0.257 4.210 3.960 -0.012 0.000 0.156 113 G HA3 0.257 4.210 3.960 -0.012 0.000 0.156 113 G C 0.248 175.241 174.900 0.155 0.000 1.012 113 G CA 0.027 45.213 45.100 0.144 0.000 0.692 113 G HN 1.348 nan 8.290 nan 0.000 0.492 114 A N 0.221 123.158 122.820 0.195 0.000 2.340 114 A HA 0.741 5.054 4.320 -0.012 0.000 0.268 114 A C 1.216 178.820 177.584 0.032 0.000 1.100 114 A CA 0.721 52.793 52.037 0.058 0.000 0.803 114 A CB 0.522 19.517 19.000 -0.009 0.000 1.043 114 A HN 0.302 nan 8.150 nan 0.000 0.488 115 K N 0.462 120.854 120.400 -0.014 0.000 2.116 115 K HA 0.018 4.331 4.320 -0.012 0.000 0.203 115 K C 0.000 176.599 176.600 -0.002 0.000 1.052 115 K CA 1.153 57.436 56.287 -0.006 0.000 0.952 115 K CB 0.014 32.502 32.500 -0.020 0.000 0.729 115 K HN 0.647 nan 8.250 nan 0.000 0.446 116 K N 0.423 120.809 120.400 -0.023 0.000 2.527 116 K HA 0.402 4.715 4.320 -0.012 0.000 0.260 116 K C -1.507 175.072 176.600 -0.034 0.000 0.937 116 K CA -0.707 55.572 56.287 -0.013 0.000 0.826 116 K CB 3.066 35.554 32.500 -0.019 0.000 1.359 116 K HN -0.270 nan 8.250 nan 0.000 0.434 117 V N 2.366 122.280 119.914 -0.001 0.000 2.604 117 V HA 0.424 4.537 4.120 -0.012 0.000 0.305 117 V C -1.162 174.943 176.094 0.018 0.000 1.043 117 V CA -0.958 61.336 62.300 -0.011 0.000 0.888 117 V CB 1.714 33.576 31.823 0.064 0.000 0.995 117 V HN 0.566 nan 8.190 nan 0.000 0.429 118 L N 6.172 127.397 121.223 0.003 0.000 2.319 118 L HA 0.650 4.983 4.340 -0.012 0.000 0.281 118 L C -0.594 176.317 176.870 0.069 0.000 1.005 118 L CA 0.100 54.964 54.840 0.039 0.000 0.828 118 L CB 1.146 43.217 42.059 0.020 0.000 1.227 118 L HN 0.552 nan 8.230 nan 0.000 0.415 119 I N 3.982 124.617 120.570 0.108 0.000 2.342 119 I HA 0.233 4.395 4.170 -0.012 0.000 0.291 119 I C 0.742 176.964 176.117 0.177 0.000 1.010 119 I CA -0.304 61.084 61.300 0.146 0.000 1.308 119 I CB 1.665 39.759 38.000 0.155 0.000 1.400 119 I HN 0.795 nan 8.210 nan 0.000 0.488 120 S N 5.400 121.223 115.700 0.205 0.000 3.122 120 S HA 0.639 5.102 4.470 -0.012 0.000 0.249 120 S C 0.027 174.801 174.600 0.289 0.000 1.334 120 S CA -0.275 58.111 58.200 0.310 0.000 1.251 120 S CB -0.363 63.020 63.200 0.304 0.000 1.034 120 S HN 0.773 nan 8.310 nan 0.000 0.478 121 A N 0.904 123.857 122.820 0.222 0.000 2.549 121 A HA 0.709 5.022 4.320 -0.012 0.000 0.291 121 A C -3.348 174.299 177.584 0.105 0.000 1.034 121 A CA -1.442 50.655 52.037 0.100 0.000 0.655 121 A CB -0.004 19.027 19.000 0.051 0.000 1.299 121 A HN 0.322 nan 8.150 nan 0.000 0.427 122 P HA 0.439 nan 4.420 nan 0.000 0.267 122 P C -0.415 176.924 177.300 0.065 0.000 1.200 122 P CA 0.522 63.659 63.100 0.062 0.000 0.772 122 P CB 0.884 32.604 31.700 0.033 0.000 0.855 123 A N 1.381 124.243 122.820 0.070 0.000 2.475 123 A HA 0.698 5.011 4.320 -0.012 0.000 0.301 123 A C -0.102 177.518 177.584 0.059 0.000 1.059 123 A CA -0.422 51.658 52.037 0.071 0.000 0.710 123 A CB 0.933 19.989 19.000 0.093 0.000 1.288 123 A HN 0.531 nan 8.150 nan 0.000 0.408 124 T N -0.717 113.870 114.554 0.055 0.000 2.847 124 T HA 0.770 5.113 4.350 -0.012 0.000 0.279 124 T C 0.733 175.464 174.700 0.053 0.000 0.984 124 T CA 0.429 62.557 62.100 0.047 0.000 0.988 124 T CB 1.141 70.033 68.868 0.040 0.000 1.040 124 T HN 2.703 nan 8.240 nan 0.000 0.528 125 G N 0.755 109.582 108.800 0.045 0.000 2.610 125 G HA2 -0.082 3.871 3.960 -0.012 0.000 0.304 125 G HA3 -0.082 3.871 3.960 -0.012 0.000 0.304 125 G C -0.592 174.333 174.900 0.042 0.000 1.309 125 G CA -0.207 44.920 45.100 0.044 0.000 0.906 125 G HN 0.970 nan 8.290 nan 0.000 0.521 126 D N 0.657 121.082 120.400 0.041 0.000 2.801 126 D HA 0.442 5.075 4.640 -0.012 0.000 0.232 126 D C 0.465 176.791 176.300 0.043 0.000 1.128 126 D CA 0.230 54.253 54.000 0.038 0.000 1.003 126 D CB -0.903 39.918 40.800 0.034 0.000 1.110 126 D HN 0.814 nan 8.370 nan 0.000 0.477 127 L N -1.646 119.605 121.223 0.047 0.000 2.341 127 L HA 0.649 4.982 4.340 -0.012 0.000 0.254 127 L C -0.309 176.592 176.870 0.051 0.000 1.040 127 L CA -1.270 53.601 54.840 0.053 0.000 0.837 127 L CB 0.779 42.877 42.059 0.064 0.000 1.425 127 L HN -0.308 nan 8.230 nan 0.000 0.414 128 K N -0.153 120.280 120.400 0.055 0.000 2.174 128 K HA 0.650 4.962 4.320 -0.012 0.000 0.275 128 K C -0.694 175.945 176.600 0.065 0.000 1.015 128 K CA -0.406 55.914 56.287 0.055 0.000 0.933 128 K CB 1.013 33.547 32.500 0.057 0.000 1.025 128 K HN 0.703 nan 8.250 nan 0.000 0.463 129 T N 3.419 118.008 114.554 0.059 0.000 2.758 129 T HA 0.405 4.748 4.350 -0.012 0.000 0.285 129 T C -0.397 174.344 174.700 0.067 0.000 0.981 129 T CA -0.638 61.504 62.100 0.069 0.000 0.965 129 T CB 0.421 69.325 68.868 0.060 0.000 0.927 129 T HN 0.246 nan 8.240 nan 0.000 0.448 130 I N 3.877 124.499 120.570 0.087 0.000 2.418 130 I HA 0.389 4.552 4.170 -0.012 0.000 0.287 130 I C -0.339 175.840 176.117 0.103 0.000 1.008 130 I CA -1.044 60.311 61.300 0.093 0.000 1.104 130 I CB 1.725 39.798 38.000 0.123 0.000 1.264 130 I HN 0.316 nan 8.210 nan 0.000 0.438 131 V N 7.010 126.975 119.914 0.085 0.000 2.334 131 V HA 0.286 4.399 4.120 -0.012 0.000 0.281 131 V C 0.041 176.203 176.094 0.113 0.000 1.016 131 V CA -0.789 61.566 62.300 0.093 0.000 0.832 131 V CB 1.351 33.203 31.823 0.048 0.000 0.999 131 V HN 0.512 nan 8.190 nan 0.000 0.439 132 F N 4.893 124.834 119.950 -0.016 0.000 2.602 132 F HA 0.068 4.588 4.527 -0.011 0.000 0.367 132 F C 1.437 177.244 175.800 0.011 0.000 1.126 132 F CA 1.382 59.338 58.000 -0.074 0.000 1.321 132 F CB -0.077 38.799 39.000 -0.206 0.000 1.094 132 F HN 0.819 nan 8.300 nan 0.000 0.594 133 N N 1.697 120.112 118.700 -0.476 0.000 2.863 133 N HA -0.252 4.481 4.740 -0.012 0.000 0.245 133 N C 0.463 175.914 175.510 -0.099 0.000 1.001 133 N CA 1.066 53.975 53.050 -0.234 0.000 0.901 133 N CB -0.758 37.668 38.487 -0.102 0.000 1.124 133 N HN 0.720 nan 8.380 nan 0.000 0.582 134 T N -1.087 113.419 114.554 -0.079 0.000 3.098 134 T HA 0.073 4.416 4.350 -0.012 0.000 0.246 134 T C 0.993 175.617 174.700 -0.126 0.000 0.983 134 T CA 0.855 62.895 62.100 -0.099 0.000 1.094 134 T CB 0.154 68.974 68.868 -0.081 0.000 1.035 134 T HN 0.446 nan 8.240 nan 0.000 0.456 135 N N 1.196 119.829 118.700 -0.112 0.000 2.301 135 N HA -0.021 4.712 4.740 -0.012 0.000 0.247 135 N C 0.897 176.299 175.510 -0.180 0.000 1.347 135 N CA -0.189 52.772 53.050 -0.148 0.000 0.844 135 N CB -0.731 37.711 38.487 -0.075 0.000 1.332 135 N HN 0.518 nan 8.380 nan 0.000 0.494 136 H N 0.788 119.696 119.070 -0.269 0.000 2.518 136 H HA -0.047 4.502 4.556 -0.012 0.000 0.289 136 H C 0.620 175.798 175.328 -0.250 0.000 1.051 136 H CA 0.975 56.854 56.048 -0.281 0.000 1.280 136 H CB -0.039 29.434 29.762 -0.483 0.000 1.380 136 H HN 0.488 nan 8.280 nan 0.000 0.566 137 Q N 1.023 120.423 119.800 -0.667 0.000 2.415 137 Q HA 0.050 4.383 4.340 -0.012 0.000 0.206 137 Q C 0.947 176.898 176.000 -0.081 0.000 0.946 137 Q CA 0.117 55.739 55.803 -0.301 0.000 0.951 137 Q CB 0.094 28.624 28.738 -0.347 0.000 1.026 137 Q HN 0.565 nan 8.270 nan 0.000 0.510 138 E N 1.003 121.160 120.200 -0.071 0.000 2.268 138 E HA 0.008 4.351 4.350 -0.012 0.000 0.195 138 E C 0.034 176.667 176.600 0.055 0.000 0.995 138 E CA 0.152 56.547 56.400 -0.007 0.000 0.836 138 E CB 0.139 29.833 29.700 -0.010 0.000 0.763 138 E HN 0.398 nan 8.360 nan 0.000 0.491 139 L N 2.010 123.307 121.223 0.124 0.000 2.410 139 L HA 0.002 4.334 4.340 -0.012 0.000 0.273 139 L C 0.656 177.616 176.870 0.149 0.000 1.144 139 L CA -0.268 54.674 54.840 0.171 0.000 0.863 139 L CB 0.465 42.697 42.059 0.288 0.000 1.140 139 L HN 0.067 nan 8.230 nan 0.000 0.463 140 D N 0.196 120.644 120.400 0.080 0.000 2.398 140 D HA 0.142 4.775 4.640 -0.012 0.000 0.210 140 D C 1.260 177.569 176.300 0.014 0.000 1.094 140 D CA 0.414 54.439 54.000 0.042 0.000 0.839 140 D CB 0.779 41.596 40.800 0.028 0.000 0.963 140 D HN 0.669 nan 8.370 nan 0.000 0.506 141 G N 0.400 109.212 108.800 0.020 0.000 2.176 141 G HA2 -0.353 3.600 3.960 -0.012 0.000 0.253 141 G HA3 -0.353 3.600 3.960 -0.012 0.000 0.253 141 G C 1.170 176.072 174.900 0.004 0.000 0.979 141 G CA 0.714 45.812 45.100 -0.002 0.000 0.641 141 G HN 0.758 nan 8.290 nan 0.000 0.530 142 S N -0.289 115.419 115.700 0.013 0.000 2.593 142 S HA 0.360 4.823 4.470 -0.012 0.000 0.217 142 S C 0.597 175.210 174.600 0.022 0.000 0.966 142 S CA 0.802 59.010 58.200 0.014 0.000 0.914 142 S CB 0.360 63.568 63.200 0.014 0.000 0.776 142 S HN 0.502 nan 8.310 nan 0.000 0.523 143 E N 2.160 122.378 120.200 0.030 0.000 2.392 143 E HA 0.259 4.602 4.350 -0.012 0.000 0.264 143 E C 1.255 177.876 176.600 0.034 0.000 1.024 143 E CA 0.537 56.959 56.400 0.037 0.000 0.903 143 E CB 0.962 30.692 29.700 0.050 0.000 0.963 143 E HN 0.476 nan 8.360 nan 0.000 0.432 144 T N -1.633 112.944 114.554 0.038 0.000 3.034 144 T HA 0.171 4.514 4.350 -0.012 0.000 0.248 144 T C 0.531 175.260 174.700 0.047 0.000 1.040 144 T CA -0.162 61.960 62.100 0.038 0.000 1.107 144 T CB 0.339 69.231 68.868 0.040 0.000 0.932 144 T HN 0.152 nan 8.240 nan 0.000 0.474 145 V N 1.899 121.847 119.914 0.057 0.000 2.577 145 V HA 0.714 4.827 4.120 -0.012 0.000 0.303 145 V C -0.908 175.228 176.094 0.070 0.000 1.042 145 V CA -0.928 61.414 62.300 0.069 0.000 0.872 145 V CB 2.023 33.897 31.823 0.084 0.000 0.998 145 V HN 0.235 nan 8.190 nan 0.000 0.423 146 V N 2.522 122.480 119.914 0.075 0.000 2.789 146 V HA 0.599 4.712 4.120 -0.012 0.000 0.311 146 V C -0.044 176.105 176.094 0.091 0.000 1.073 146 V CA -0.529 61.819 62.300 0.080 0.000 0.921 146 V CB 2.344 34.216 31.823 0.081 0.000 1.009 146 V HN 0.883 nan 8.190 nan 0.000 0.426 147 S N 2.165 117.923 115.700 0.096 0.000 2.508 147 S HA 0.516 4.979 4.470 -0.012 0.000 0.284 147 S C 1.097 175.771 174.600 0.122 0.000 1.192 147 S CA 0.198 58.465 58.200 0.113 0.000 1.070 147 S CB 1.372 64.636 63.200 0.106 0.000 1.004 147 S HN 1.129 nan 8.310 nan 0.000 0.493 148 G N 2.627 111.518 108.800 0.151 0.000 3.181 148 G HA2 0.480 4.433 3.960 -0.012 0.000 0.219 148 G HA3 0.480 4.433 3.960 -0.012 0.000 0.219 148 G C 0.781 175.834 174.900 0.254 0.000 1.182 148 G CA 0.412 45.605 45.100 0.156 0.000 0.791 148 G HN 1.615 nan 8.290 nan 0.000 0.537 149 A N -0.634 122.322 122.820 0.226 0.000 6.225 149 A HA 0.103 4.416 4.320 -0.012 0.000 0.246 149 A C 0.778 178.508 177.584 0.244 0.000 2.218 149 A CA 0.673 52.831 52.037 0.202 0.000 0.703 149 A CB -1.619 17.482 19.000 0.169 0.000 0.991 149 A HN 1.931 nan 8.150 nan 0.000 0.360 150 S N -1.448 114.332 115.700 0.134 0.000 2.704 150 S HA 0.549 5.012 4.470 -0.012 0.000 0.305 150 S C 1.507 176.099 174.600 -0.014 0.000 1.107 150 S CA 0.243 58.410 58.200 -0.055 0.000 0.993 150 S CB 0.920 64.094 63.200 -0.044 0.000 1.110 150 S HN 2.464 nan 8.310 nan 0.000 0.534 151 C N 0.333 119.504 119.300 -0.215 0.000 2.393 151 C HA -0.086 4.367 4.460 -0.012 0.000 0.276 151 C C 2.520 177.520 174.990 0.018 0.000 1.215 151 C CA 1.596 60.679 59.018 0.108 0.000 1.743 151 C CB -2.360 25.526 27.740 0.243 0.000 2.044 151 C HN 0.904 nan 8.230 nan 0.000 0.464 152 T N 1.340 115.913 114.554 0.032 0.000 2.708 152 T HA -0.125 4.218 4.350 -0.012 0.000 0.266 152 T C 1.865 176.452 174.700 -0.188 0.000 1.037 152 T CA 2.461 64.459 62.100 -0.171 0.000 1.146 152 T CB -0.828 68.090 68.868 0.084 0.000 0.865 152 T HN 0.745 nan 8.240 nan 0.000 0.435 153 T N 2.681 117.199 114.554 -0.060 0.000 2.720 153 T HA -0.136 4.207 4.350 -0.012 0.000 0.268 153 T C 1.960 176.637 174.700 -0.039 0.000 1.037 153 T CA 1.023 63.103 62.100 -0.033 0.000 1.144 153 T CB -0.422 68.458 68.868 0.020 0.000 0.864 153 T HN 0.398 nan 8.240 nan 0.000 0.444 154 N N 1.203 119.907 118.700 0.007 0.000 2.166 154 N HA -0.113 4.620 4.740 -0.012 0.000 0.186 154 N C 2.279 177.752 175.510 -0.062 0.000 1.019 154 N CA 1.657 54.725 53.050 0.030 0.000 0.856 154 N CB -0.229 38.357 38.487 0.165 0.000 0.993 154 N HN 0.562 nan 8.380 nan 0.000 0.426 155 S N 0.741 116.287 115.700 -0.256 0.000 2.387 155 S HA -0.066 4.397 4.470 -0.012 0.000 0.226 155 S C 1.979 176.484 174.600 -0.157 0.000 1.026 155 S CA 0.434 58.453 58.200 -0.302 0.000 0.972 155 S CB -0.283 62.370 63.200 -0.912 0.000 0.814 155 S HN 0.232 nan 8.310 nan 0.000 0.477 156 L N 1.582 122.705 121.223 -0.165 0.000 2.162 156 L HA 0.452 4.785 4.340 -0.012 0.000 0.205 156 L C 2.598 179.406 176.870 -0.103 0.000 1.086 156 L CA 1.353 56.133 54.840 -0.100 0.000 0.778 156 L CB -1.075 40.935 42.059 -0.081 0.000 0.928 156 L HN 0.299 nan 8.230 nan 0.000 0.446 157 A N 1.131 123.885 122.820 -0.109 0.000 1.883 157 A HA -0.082 4.230 4.320 -0.012 0.000 0.217 157 A C -0.044 177.419 177.584 -0.201 0.000 1.186 157 A CA 1.959 53.926 52.037 -0.117 0.000 0.624 157 A CB -2.189 16.763 19.000 -0.080 0.000 0.822 157 A HN 0.514 nan 8.150 nan 0.000 0.444 158 P HA -0.051 nan 4.420 nan 0.000 0.221 158 P C 1.541 178.435 177.300 -0.677 0.000 1.150 158 P CA 1.200 63.941 63.100 -0.597 0.000 0.800 158 P CB -0.174 30.920 31.700 -1.009 0.000 0.787 159 V N 1.144 120.782 119.914 -0.461 0.000 2.270 159 V HA -0.193 3.919 4.120 -0.012 0.000 0.245 159 V C 2.869 178.917 176.094 -0.077 0.000 1.043 159 V CA 2.226 64.432 62.300 -0.156 0.000 1.014 159 V CB -1.758 30.114 31.823 0.082 0.000 0.645 159 V HN 0.091 nan 8.190 nan 0.000 0.447 160 A N 0.023 122.797 122.820 -0.075 0.000 1.908 160 A HA -0.305 4.008 4.320 -0.012 0.000 0.218 160 A C 2.316 179.876 177.584 -0.041 0.000 1.181 160 A CA 2.417 54.431 52.037 -0.038 0.000 0.627 160 A CB -0.554 18.422 19.000 -0.039 0.000 0.818 160 A HN 0.544 nan 8.150 nan 0.000 0.445 161 K N -0.387 119.961 120.400 -0.086 0.000 2.032 161 K HA -0.129 4.184 4.320 -0.012 0.000 0.209 161 K C 1.779 178.349 176.600 -0.050 0.000 1.048 161 K CA 1.827 58.067 56.287 -0.078 0.000 0.927 161 K CB -0.331 32.101 32.500 -0.114 0.000 0.712 161 K HN 0.223 nan 8.250 nan 0.000 0.441 162 V N 1.624 121.506 119.914 -0.053 0.000 2.343 162 V HA -0.262 3.851 4.120 -0.012 0.000 0.247 162 V C 2.321 178.474 176.094 0.099 0.000 1.051 162 V CA 1.710 64.012 62.300 0.004 0.000 1.036 162 V CB -0.442 31.397 31.823 0.026 0.000 0.654 162 V HN 0.325 nan 8.190 nan 0.000 0.451 163 L N 0.217 121.521 121.223 0.135 0.000 2.012 163 L HA -0.238 4.095 4.340 -0.012 0.000 0.210 163 L C 2.482 179.473 176.870 0.202 0.000 1.073 163 L CA 2.308 57.295 54.840 0.245 0.000 0.748 163 L CB -0.795 41.333 42.059 0.116 0.000 0.891 163 L HN 0.425 nan 8.230 nan 0.000 0.431 164 N N -0.011 118.738 118.700 0.081 0.000 2.058 164 N HA -0.198 4.535 4.740 -0.012 0.000 0.191 164 N C 1.486 177.002 175.510 0.010 0.000 1.037 164 N CA 1.666 54.742 53.050 0.043 0.000 0.848 164 N CB -0.044 38.448 38.487 0.009 0.000 1.021 164 N HN 0.169 nan 8.380 nan 0.000 0.422 165 D N -0.182 120.204 120.400 -0.023 0.000 2.117 165 D HA -0.106 4.527 4.640 -0.012 0.000 0.197 165 D C 0.920 177.142 176.300 -0.130 0.000 0.987 165 D CA 1.131 55.091 54.000 -0.067 0.000 0.829 165 D CB -0.289 40.467 40.800 -0.073 0.000 0.961 165 D HN 0.393 nan 8.370 nan 0.000 0.460 166 D N -1.671 118.606 120.400 -0.205 0.000 2.327 166 D HA 0.062 4.695 4.640 -0.012 0.000 0.205 166 D C 1.055 176.906 176.300 -0.748 0.000 0.989 166 D CA 0.347 54.033 54.000 -0.522 0.000 0.873 166 D CB 0.127 40.459 40.800 -0.780 0.000 0.955 166 D HN 0.264 nan 8.370 nan 0.000 0.515 167 F N -0.384 119.555 119.950 -0.018 0.000 2.834 167 F HA 0.364 4.884 4.527 -0.012 0.000 0.332 167 F C 0.972 176.766 175.800 -0.010 0.000 1.056 167 F CA 0.013 58.006 58.000 -0.011 0.000 1.178 167 F CB 0.721 39.717 39.000 -0.006 0.000 1.037 167 F HN -0.122 nan 8.300 nan 0.000 0.580 168 G N 2.511 111.387 108.800 0.127 0.000 3.445 168 G HA2 -0.117 3.836 3.960 -0.012 0.000 0.680 168 G HA3 -0.117 3.836 3.960 -0.012 0.000 0.680 168 G C -1.229 173.724 174.900 0.089 0.000 0.972 168 G CA -0.859 44.287 45.100 0.077 0.000 0.798 168 G HN 0.171 nan 8.290 nan 0.000 0.461 169 L N 4.510 125.768 121.223 0.059 0.000 2.261 169 L HA 0.617 4.949 4.340 -0.012 0.000 0.289 169 L C 1.189 178.075 176.870 0.027 0.000 1.059 169 L CA -0.059 54.807 54.840 0.044 0.000 0.816 169 L CB 1.367 43.445 42.059 0.033 0.000 1.191 169 L HN 0.461 nan 8.230 nan 0.000 0.431 170 V N 3.943 123.871 119.914 0.023 0.000 2.300 170 V HA 0.081 4.193 4.120 -0.012 0.000 0.241 170 V C 0.716 176.815 176.094 0.009 0.000 1.034 170 V CA 1.245 63.554 62.300 0.015 0.000 1.021 170 V CB -0.506 31.325 31.823 0.013 0.000 0.662 170 V HN 0.890 nan 8.190 nan 0.000 0.458 171 E N -0.726 119.478 120.200 0.007 0.000 2.433 171 E HA 0.632 4.974 4.350 -0.012 0.000 0.278 171 E C -0.694 175.907 176.600 0.002 0.000 0.976 171 E CA -0.623 55.779 56.400 0.003 0.000 0.793 171 E CB 2.370 32.071 29.700 0.002 0.000 1.311 171 E HN 0.231 nan 8.360 nan 0.000 0.460 172 G N 0.849 109.649 108.800 0.000 0.000 2.742 172 G HA2 0.517 4.470 3.960 -0.012 0.000 0.296 172 G HA3 0.517 4.470 3.960 -0.012 0.000 0.296 172 G C -1.622 173.276 174.900 -0.003 0.000 1.436 172 G CA -0.822 44.278 45.100 -0.001 0.000 0.928 172 G HN 0.339 nan 8.290 nan 0.000 0.520 173 L N 2.052 123.273 121.223 -0.004 0.000 2.333 173 L HA 0.659 4.992 4.340 -0.012 0.000 0.280 173 L C 0.100 176.967 176.870 -0.006 0.000 1.004 173 L CA -0.731 54.106 54.840 -0.005 0.000 0.820 173 L CB 2.186 44.242 42.059 -0.006 0.000 1.247 173 L HN 0.547 nan 8.230 nan 0.000 0.416 174 M N 2.860 122.458 119.600 -0.004 0.000 2.364 174 M HA 0.546 5.018 4.480 -0.012 0.000 0.334 174 M C -1.293 175.007 176.300 0.000 0.000 1.107 174 M CA -0.063 55.235 55.300 -0.003 0.000 0.988 174 M CB 1.895 34.495 32.600 -0.000 0.000 1.673 174 M HN 0.506 nan 8.290 nan 0.000 0.441 175 T N 2.381 116.934 114.554 -0.002 0.000 2.824 175 T HA 0.372 4.715 4.350 -0.012 0.000 0.282 175 T C -0.664 174.050 174.700 0.023 0.000 0.993 175 T CA -0.486 61.618 62.100 0.008 0.000 0.967 175 T CB 1.593 70.459 68.868 -0.004 0.000 0.960 175 T HN 0.704 nan 8.240 nan 0.000 0.441 176 T N 2.967 117.558 114.554 0.063 0.000 2.771 176 T HA 0.567 4.910 4.350 -0.012 0.000 0.281 176 T C -0.447 174.318 174.700 0.107 0.000 0.982 176 T CA -0.666 61.505 62.100 0.119 0.000 0.978 176 T CB -0.144 68.870 68.868 0.244 0.000 0.930 176 T HN 0.343 nan 8.240 nan 0.000 0.447 177 I N 6.458 127.063 120.570 0.058 0.000 2.291 177 I HA 0.309 4.472 4.170 -0.012 0.000 0.292 177 I C 0.480 176.629 176.117 0.053 0.000 1.064 177 I CA -0.337 60.993 61.300 0.049 0.000 1.269 177 I CB 0.390 38.392 38.000 0.003 0.000 1.418 177 I HN 0.555 nan 8.210 nan 0.000 0.485 178 H N 5.759 124.827 119.070 -0.002 0.000 2.489 178 H HA 0.649 5.197 4.556 -0.012 0.000 0.343 178 H C -0.341 174.967 175.328 -0.034 0.000 1.086 178 H CA -0.864 55.164 56.048 -0.033 0.000 1.198 178 H CB 1.872 31.641 29.762 0.012 0.000 1.490 178 H HN 0.687 nan 8.280 nan 0.000 0.504 179 A N 4.467 127.219 122.820 -0.114 0.000 2.555 179 A HA 0.032 4.344 4.320 -0.012 0.000 0.233 179 A C -0.388 177.289 177.584 0.154 0.000 1.060 179 A CA 0.038 52.036 52.037 -0.065 0.000 0.759 179 A CB -0.548 18.301 19.000 -0.251 0.000 0.995 179 A HN 0.673 nan 8.150 nan 0.000 0.506 180 Y N 0.721 121.083 120.300 0.105 0.000 2.379 180 Y HA 0.526 5.068 4.550 -0.013 0.000 0.337 180 Y C 0.731 176.682 175.900 0.085 0.000 1.238 180 Y CA -0.371 57.779 58.100 0.085 0.000 1.405 180 Y CB 0.016 38.501 38.460 0.043 0.000 1.310 180 Y HN 0.745 nan 8.280 nan 0.000 0.569 181 T N -1.336 113.370 114.554 0.253 0.000 2.927 181 T HA 0.524 4.867 4.350 -0.012 0.000 0.286 181 T C 1.127 175.940 174.700 0.188 0.000 1.040 181 T CA -0.536 61.659 62.100 0.159 0.000 1.010 181 T CB 1.248 70.171 68.868 0.092 0.000 1.177 181 T HN 0.892 nan 8.240 nan 0.000 0.546 182 G N 0.106 108.982 108.800 0.126 0.000 2.509 182 G HA2 -0.085 3.867 3.960 -0.012 0.000 0.218 182 G HA3 -0.085 3.867 3.960 -0.012 0.000 0.218 182 G C 1.031 175.993 174.900 0.103 0.000 1.124 182 G CA 0.791 45.961 45.100 0.117 0.000 0.776 182 G HN 0.954 nan 8.290 nan 0.000 0.547 183 D N -0.389 120.068 120.400 0.096 0.000 2.340 183 D HA 0.007 4.640 4.640 -0.012 0.000 0.220 183 D C 0.818 177.223 176.300 0.174 0.000 1.039 183 D CA -0.006 54.053 54.000 0.099 0.000 0.866 183 D CB 0.110 40.956 40.800 0.078 0.000 0.913 183 D HN 0.286 nan 8.370 nan 0.000 0.523 184 Q N 0.180 120.067 119.800 0.146 0.000 2.249 184 Q HA 0.261 4.594 4.340 -0.012 0.000 0.226 184 Q C -0.387 175.664 176.000 0.086 0.000 0.983 184 Q CA -0.558 55.315 55.803 0.117 0.000 0.930 184 Q CB 0.972 29.762 28.738 0.087 0.000 1.193 184 Q HN 0.023 nan 8.270 nan 0.000 0.508 185 N N -0.207 118.520 118.700 0.045 0.000 2.405 185 N HA 0.180 4.912 4.740 -0.012 0.000 0.299 185 N C 0.195 175.685 175.510 -0.033 0.000 1.075 185 N CA -0.091 52.975 53.050 0.027 0.000 0.884 185 N CB 1.703 40.213 38.487 0.038 0.000 1.194 185 N HN 0.485 nan 8.380 nan 0.000 0.491 186 T N 0.125 114.662 114.554 -0.028 0.000 2.737 186 T HA -0.059 4.284 4.350 -0.012 0.000 0.265 186 T C 0.640 175.307 174.700 -0.054 0.000 1.038 186 T CA 1.239 63.304 62.100 -0.057 0.000 1.144 186 T CB 0.075 68.928 68.868 -0.026 0.000 0.866 186 T HN 0.383 nan 8.240 nan 0.000 0.434 187 Q N 1.114 120.897 119.800 -0.028 0.000 2.359 187 Q HA 0.302 4.635 4.340 -0.012 0.000 0.275 187 Q C -1.037 174.954 176.000 -0.015 0.000 1.082 187 Q CA -0.721 55.068 55.803 -0.024 0.000 0.849 187 Q CB 0.940 29.669 28.738 -0.014 0.000 1.377 187 Q HN 0.248 nan 8.270 nan 0.000 0.452 188 D N 1.255 121.646 120.400 -0.015 0.000 2.570 188 D HA 0.249 4.882 4.640 -0.012 0.000 0.243 188 D C -0.532 175.771 176.300 0.005 0.000 1.171 188 D CA 0.769 54.765 54.000 -0.007 0.000 0.879 188 D CB 0.209 41.004 40.800 -0.008 0.000 1.143 188 D HN 0.552 nan 8.370 nan 0.000 0.511 189 A N 3.619 126.450 122.820 0.017 0.000 2.601 189 A HA 0.606 4.919 4.320 -0.012 0.000 0.291 189 A C -2.843 174.769 177.584 0.046 0.000 1.075 189 A CA -1.347 50.706 52.037 0.027 0.000 0.671 189 A CB 1.007 20.023 19.000 0.026 0.000 1.277 189 A HN 0.228 nan 8.150 nan 0.000 0.417 190 P HA 0.168 nan 4.420 nan 0.000 0.267 190 P C -0.846 176.513 177.300 0.098 0.000 1.200 190 P CA 0.437 63.574 63.100 0.060 0.000 0.772 190 P CB 0.212 31.934 31.700 0.036 0.000 0.855 191 H N 2.448 121.523 119.070 0.008 0.000 2.524 191 H HA 0.248 4.797 4.556 -0.012 0.000 0.353 191 H C 1.116 176.453 175.328 0.014 0.000 1.136 191 H CA -0.738 55.315 56.048 0.009 0.000 1.193 191 H CB 1.453 31.215 29.762 0.000 0.000 1.558 191 H HN 0.344 nan 8.280 nan 0.000 0.515 192 R N 2.452 122.636 120.500 -0.528 0.000 2.097 192 R HA -0.109 4.224 4.340 -0.012 0.000 0.236 192 R C 1.215 177.447 176.300 -0.113 0.000 1.135 192 R CA 1.456 57.398 56.100 -0.263 0.000 0.934 192 R CB 0.084 30.227 30.300 -0.262 0.000 0.846 192 R HN 0.540 nan 8.270 nan 0.000 0.431 193 K N -0.449 119.899 120.400 -0.086 0.000 2.574 193 K HA -0.019 4.293 4.320 -0.012 0.000 0.193 193 K C 0.991 177.680 176.600 0.149 0.000 1.035 193 K CA 0.941 57.290 56.287 0.102 0.000 0.982 193 K CB 0.095 32.707 32.500 0.187 0.000 0.795 193 K HN 0.652 nan 8.250 nan 0.000 0.491 194 G N 2.414 111.320 108.800 0.177 0.000 2.148 194 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.254 194 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.254 194 G C -0.249 174.710 174.900 0.097 0.000 0.981 194 G CA 0.228 45.395 45.100 0.113 0.000 0.670 194 G HN 0.405 nan 8.290 nan 0.000 0.528 195 D N 0.532 121.008 120.400 0.128 0.000 2.338 195 D HA 0.263 4.896 4.640 -0.012 0.000 0.255 195 D C 1.462 177.723 176.300 -0.066 0.000 1.237 195 D CA -0.126 53.847 54.000 -0.044 0.000 0.883 195 D CB 0.438 41.095 40.800 -0.239 0.000 1.087 195 D HN 0.378 nan 8.370 nan 0.000 0.485 196 K N 2.647 123.025 120.400 -0.037 0.000 2.504 196 K HA 0.010 4.323 4.320 -0.012 0.000 0.195 196 K C 1.431 178.002 176.600 -0.049 0.000 1.036 196 K CA 0.512 56.783 56.287 -0.027 0.000 0.984 196 K CB 0.646 33.138 32.500 -0.014 0.000 0.788 196 K HN 0.350 nan 8.250 nan 0.000 0.488 197 R N -0.380 120.069 120.500 -0.086 0.000 2.191 197 R HA 0.160 4.493 4.340 -0.012 0.000 0.196 197 R C 1.828 178.057 176.300 -0.119 0.000 0.991 197 R CA -0.045 56.005 56.100 -0.083 0.000 1.075 197 R CB 0.066 30.323 30.300 -0.072 0.000 1.040 197 R HN -0.030 nan 8.270 nan 0.000 0.526 198 R N 1.066 121.434 120.500 -0.221 0.000 2.328 198 R HA 0.078 4.411 4.340 -0.012 0.000 0.207 198 R C 1.841 178.030 176.300 -0.185 0.000 1.056 198 R CA 0.797 56.722 56.100 -0.291 0.000 1.016 198 R CB -0.035 29.887 30.300 -0.630 0.000 0.872 198 R HN 0.173 nan 8.270 nan 0.000 0.471 199 A N 1.077 123.831 122.820 -0.110 0.000 2.067 199 A HA -0.045 4.268 4.320 -0.012 0.000 0.219 199 A C 0.735 178.315 177.584 -0.006 0.000 1.158 199 A CA 0.718 52.758 52.037 0.005 0.000 0.661 199 A CB 0.042 19.054 19.000 0.020 0.000 0.801 199 A HN 0.023 nan 8.150 nan 0.000 0.452 200 R N -0.350 120.130 120.500 -0.034 0.000 2.457 200 R HA 0.498 4.830 4.340 -0.012 0.000 0.284 200 R C 0.219 176.489 176.300 -0.049 0.000 1.024 200 R CA 0.089 56.168 56.100 -0.035 0.000 1.025 200 R CB 0.155 30.433 30.300 -0.036 0.000 1.063 200 R HN 0.213 nan 8.270 nan 0.000 0.493 201 A N 1.985 124.773 122.820 -0.053 0.000 2.547 201 A HA 0.058 4.371 4.320 -0.012 0.000 0.269 201 A C 1.486 178.993 177.584 -0.128 0.000 1.041 201 A CA 0.872 52.860 52.037 -0.082 0.000 0.855 201 A CB -0.315 18.644 19.000 -0.069 0.000 0.934 201 A HN 0.864 nan 8.150 nan 0.000 0.521 202 A N 3.275 125.975 122.820 -0.200 0.000 1.940 202 A HA 0.117 4.430 4.320 -0.012 0.000 0.219 202 A C 2.118 179.452 177.584 -0.417 0.000 1.176 202 A CA 2.015 53.865 52.037 -0.311 0.000 0.631 202 A CB -0.426 18.296 19.000 -0.462 0.000 0.814 202 A HN 1.843 nan 8.150 nan 0.000 0.446 203 A N -1.247 121.298 122.820 -0.459 0.000 2.307 203 A HA 0.271 4.584 4.320 -0.012 0.000 0.218 203 A C 1.039 178.556 177.584 -0.111 0.000 1.228 203 A CA 0.434 52.281 52.037 -0.317 0.000 0.857 203 A CB 0.046 18.869 19.000 -0.295 0.000 0.897 203 A HN 0.335 nan 8.150 nan 0.000 0.495 204 E N -0.277 119.865 120.200 -0.097 0.000 2.676 204 E HA 0.171 4.514 4.350 -0.012 0.000 0.222 204 E C -1.008 175.575 176.600 -0.029 0.000 0.968 204 E CA 0.001 56.373 56.400 -0.047 0.000 1.090 204 E CB 0.118 29.790 29.700 -0.046 0.000 1.066 204 E HN 0.661 nan 8.360 nan 0.000 0.496 205 N N 0.058 118.742 118.700 -0.026 0.000 2.331 205 N HA 0.397 5.130 4.740 -0.012 0.000 0.280 205 N C -0.983 174.531 175.510 0.007 0.000 1.155 205 N CA -0.567 52.475 53.050 -0.012 0.000 0.822 205 N CB 2.259 40.732 38.487 -0.024 0.000 1.619 205 N HN -0.141 nan 8.380 nan 0.000 0.476 206 I N 2.129 122.705 120.570 0.010 0.000 2.379 206 I HA 0.265 4.428 4.170 -0.012 0.000 0.290 206 I C -0.446 175.675 176.117 0.006 0.000 1.063 206 I CA 0.059 61.370 61.300 0.017 0.000 1.351 206 I CB 0.205 38.215 38.000 0.016 0.000 1.410 206 I HN 0.322 nan 8.210 nan 0.000 0.505 207 I N 9.055 129.630 120.570 0.009 0.000 2.390 207 I HA 0.321 4.483 4.170 -0.012 0.000 0.283 207 I C -2.331 173.779 176.117 -0.011 0.000 1.016 207 I CA -2.040 59.255 61.300 -0.009 0.000 1.151 207 I CB 1.323 39.312 38.000 -0.019 0.000 1.293 207 I HN 0.239 nan 8.210 nan 0.000 0.458 208 P HA 0.196 nan 4.420 nan 0.000 0.271 208 P C -0.989 176.291 177.300 -0.032 0.000 1.218 208 P CA -0.219 62.871 63.100 -0.017 0.000 0.780 208 P CB 0.583 32.274 31.700 -0.015 0.000 0.901 209 N N -0.011 118.671 118.700 -0.031 0.000 2.446 209 N HA 0.261 4.994 4.740 -0.012 0.000 0.272 209 N C -1.430 174.058 175.510 -0.037 0.000 1.127 209 N CA -0.396 52.626 53.050 -0.047 0.000 0.896 209 N CB 1.241 39.687 38.487 -0.068 0.000 1.658 209 N HN 0.073 nan 8.380 nan 0.000 0.483 210 S N 0.543 116.220 115.700 -0.039 0.000 2.565 210 S HA 0.491 4.954 4.470 -0.012 0.000 0.276 210 S C -0.299 174.281 174.600 -0.034 0.000 1.326 210 S CA -0.064 58.119 58.200 -0.029 0.000 1.045 210 S CB 0.797 63.983 63.200 -0.023 0.000 0.918 210 S HN 0.477 nan 8.310 nan 0.000 0.505 211 T N 0.794 115.335 114.554 -0.022 0.000 2.909 211 T HA 0.568 4.911 4.350 -0.012 0.000 0.299 211 T C 0.863 175.558 174.700 -0.009 0.000 1.073 211 T CA -0.374 61.714 62.100 -0.020 0.000 0.999 211 T CB 1.254 70.115 68.868 -0.011 0.000 1.098 211 T HN 0.574 nan 8.240 nan 0.000 0.477 212 G N 1.317 110.112 108.800 -0.008 0.000 3.042 212 G HA2 0.359 4.312 3.960 -0.012 0.000 0.212 212 G HA3 0.359 4.312 3.960 -0.012 0.000 0.212 212 G C 1.522 176.422 174.900 0.001 0.000 1.166 212 G CA 0.659 45.758 45.100 -0.002 0.000 0.767 212 G HN 0.949 nan 8.290 nan 0.000 0.546 213 A N 1.373 124.193 122.820 0.000 0.000 1.883 213 A HA 0.159 4.472 4.320 -0.012 0.000 0.217 213 A C 2.751 180.332 177.584 -0.005 0.000 1.186 213 A CA 2.332 54.368 52.037 -0.001 0.000 0.624 213 A CB -0.686 18.311 19.000 -0.004 0.000 0.822 213 A HN 0.664 nan 8.150 nan 0.000 0.444 214 A N -0.538 122.280 122.820 -0.003 0.000 1.872 214 A HA -0.071 4.242 4.320 -0.012 0.000 0.214 214 A C 2.094 179.676 177.584 -0.003 0.000 1.187 214 A CA 1.716 53.750 52.037 -0.005 0.000 0.614 214 A CB -0.387 18.612 19.000 -0.003 0.000 0.826 214 A HN 0.513 nan 8.150 nan 0.000 0.442 215 K N -0.185 120.214 120.400 -0.001 0.000 2.097 215 K HA 0.001 4.313 4.320 -0.012 0.000 0.206 215 K C 1.577 178.178 176.600 0.002 0.000 1.049 215 K CA 1.230 57.518 56.287 0.000 0.000 0.933 215 K CB -0.206 32.295 32.500 0.001 0.000 0.717 215 K HN 0.400 nan 8.250 nan 0.000 0.442 216 A N 0.394 123.216 122.820 0.003 0.000 2.415 216 A HA 0.105 4.418 4.320 -0.012 0.000 0.248 216 A C 1.495 179.082 177.584 0.005 0.000 1.299 216 A CA -0.137 51.904 52.037 0.006 0.000 0.899 216 A CB -0.233 18.774 19.000 0.011 0.000 0.997 216 A HN 0.182 nan 8.150 nan 0.000 0.506 217 I N 0.145 120.714 120.570 -0.001 0.000 2.493 217 I HA -0.078 4.085 4.170 -0.012 0.000 0.254 217 I C 2.184 178.297 176.117 -0.007 0.000 1.160 217 I CA 1.389 62.685 61.300 -0.006 0.000 1.445 217 I CB -0.354 37.639 38.000 -0.012 0.000 1.086 217 I HN 0.277 nan 8.210 nan 0.000 0.433 218 G N 0.096 108.893 108.800 -0.004 0.000 2.498 218 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.219 218 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.219 218 G C 1.717 176.616 174.900 -0.002 0.000 1.119 218 G CA 0.474 45.571 45.100 -0.004 0.000 0.766 218 G HN 0.379 nan 8.290 nan 0.000 0.552 219 K N -0.261 120.141 120.400 0.004 0.000 2.148 219 K HA 0.031 4.344 4.320 -0.012 0.000 0.204 219 K C 2.213 178.817 176.600 0.005 0.000 1.050 219 K CA 0.874 57.167 56.287 0.009 0.000 0.942 219 K CB 0.054 32.565 32.500 0.018 0.000 0.724 219 K HN 0.312 nan 8.250 nan 0.000 0.446 220 V N 0.717 120.630 119.914 -0.001 0.000 2.922 220 V HA 0.080 4.193 4.120 -0.012 0.000 0.242 220 V C 0.931 177.010 176.094 -0.024 0.000 1.094 220 V CA 0.575 62.870 62.300 -0.008 0.000 1.106 220 V CB 0.322 32.142 31.823 -0.005 0.000 0.799 220 V HN 0.129 nan 8.190 nan 0.000 0.474 221 I N 1.085 121.640 120.570 -0.024 0.000 2.555 221 I HA 0.264 4.427 4.170 -0.012 0.000 0.275 221 I C -2.003 174.101 176.117 -0.022 0.000 1.082 221 I CA -1.562 59.720 61.300 -0.031 0.000 1.167 221 I CB 1.664 39.642 38.000 -0.037 0.000 1.312 221 I HN 0.077 nan 8.210 nan 0.000 0.493 222 P HA -0.232 nan 4.420 nan 0.000 0.216 222 P C 1.379 178.671 177.300 -0.014 0.000 1.150 222 P CA 1.337 64.428 63.100 -0.015 0.000 0.843 222 P CB 0.118 31.808 31.700 -0.015 0.000 0.787 223 E N 0.447 120.636 120.200 -0.018 0.000 2.478 223 E HA -0.114 4.229 4.350 -0.012 0.000 0.198 223 E C 1.424 178.017 176.600 -0.011 0.000 1.046 223 E CA 0.841 57.232 56.400 -0.015 0.000 0.870 223 E CB -0.806 28.883 29.700 -0.018 0.000 0.818 223 E HN 0.429 nan 8.360 nan 0.000 0.527 224 I N -1.564 119.000 120.570 -0.011 0.000 3.936 224 I HA 0.316 4.479 4.170 -0.012 0.000 0.330 224 I C -0.116 175.997 176.117 -0.006 0.000 1.509 224 I CA -0.836 60.460 61.300 -0.007 0.000 1.126 224 I CB 0.144 38.139 38.000 -0.008 0.000 1.115 224 I HN -0.344 nan 8.210 nan 0.000 0.424 225 D N 2.843 123.240 120.400 -0.006 0.000 2.586 225 D HA 0.186 4.819 4.640 -0.012 0.000 0.234 225 D C 1.541 177.840 176.300 -0.002 0.000 1.132 225 D CA 2.160 56.158 54.000 -0.004 0.000 0.860 225 D CB 0.675 41.473 40.800 -0.003 0.000 1.159 225 D HN 0.634 nan 8.370 nan 0.000 0.490 226 G N 3.599 112.398 108.800 -0.001 0.000 2.179 226 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.260 226 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.260 226 G C 1.087 175.987 174.900 -0.000 0.000 0.977 226 G CA 0.614 45.714 45.100 -0.000 0.000 0.641 226 G HN 0.587 nan 8.290 nan 0.000 0.533 227 K N -0.644 119.755 120.400 -0.001 0.000 2.379 227 K HA 0.406 4.719 4.320 -0.012 0.000 0.194 227 K C 0.780 177.380 176.600 -0.000 0.000 1.031 227 K CA 0.298 56.585 56.287 0.000 0.000 1.037 227 K CB 0.381 32.882 32.500 0.001 0.000 0.824 227 K HN 0.403 nan 8.250 nan 0.000 0.516 228 L N 0.520 121.742 121.223 -0.002 0.000 2.354 228 L HA 0.436 4.769 4.340 -0.012 0.000 0.269 228 L C -0.701 176.168 176.870 -0.002 0.000 1.005 228 L CA -0.924 53.915 54.840 -0.002 0.000 0.819 228 L CB 1.750 43.806 42.059 -0.004 0.000 1.311 228 L HN -0.109 nan 8.230 nan 0.000 0.423 229 D N -0.128 120.270 120.400 -0.002 0.000 2.610 229 D HA 0.839 5.472 4.640 -0.012 0.000 0.271 229 D C -0.648 175.651 176.300 -0.001 0.000 1.174 229 D CA 0.122 54.121 54.000 -0.002 0.000 0.949 229 D CB 2.994 43.793 40.800 -0.002 0.000 1.430 229 D HN 0.727 nan 8.370 nan 0.000 0.467 230 G N -1.495 107.304 108.800 -0.001 0.000 2.341 230 G HA2 0.532 4.485 3.960 -0.012 0.000 0.293 230 G HA3 0.532 4.485 3.960 -0.012 0.000 0.293 230 G C -0.920 173.982 174.900 0.002 0.000 1.298 230 G CA 0.043 45.144 45.100 0.001 0.000 0.868 230 G HN 0.714 nan 8.290 nan 0.000 0.540 231 G N -1.643 107.160 108.800 0.006 0.000 2.749 231 G HA2 1.020 4.972 3.960 -0.012 0.000 0.300 231 G HA3 1.020 4.972 3.960 -0.012 0.000 0.300 231 G C -0.817 174.094 174.900 0.018 0.000 1.352 231 G CA 0.440 45.544 45.100 0.006 0.000 0.789 231 G HN 2.043 nan 8.290 nan 0.000 0.509 232 A N -0.743 122.085 122.820 0.014 0.000 2.423 232 A HA 0.845 5.158 4.320 -0.012 0.000 0.304 232 A C -1.067 176.531 177.584 0.023 0.000 1.104 232 A CA -0.588 51.469 52.037 0.032 0.000 0.757 232 A CB 2.010 21.020 19.000 0.017 0.000 1.313 232 A HN 0.421 nan 8.150 nan 0.000 0.423 233 Q N 1.375 121.202 119.800 0.046 0.000 2.321 233 Q HA 0.393 4.725 4.340 -0.012 0.000 0.270 233 Q C -1.063 174.980 176.000 0.072 0.000 1.032 233 Q CA -0.732 55.094 55.803 0.039 0.000 0.784 233 Q CB 2.198 30.956 28.738 0.032 0.000 1.264 233 Q HN 0.642 nan 8.270 nan 0.000 0.448 234 R N 1.349 121.884 120.500 0.059 0.000 2.254 234 R HA 0.504 4.836 4.340 -0.012 0.000 0.318 234 R C 0.206 176.572 176.300 0.110 0.000 1.031 234 R CA -0.332 55.830 56.100 0.102 0.000 0.905 234 R CB 0.782 31.126 30.300 0.074 0.000 1.050 234 R HN 0.529 nan 8.270 nan 0.000 0.456 235 V N 0.337 120.338 119.914 0.144 0.000 3.126 235 V HA 0.628 4.741 4.120 -0.012 0.000 0.314 235 V C -2.455 173.774 176.094 0.225 0.000 1.138 235 V CA -2.692 59.688 62.300 0.133 0.000 1.034 235 V CB 2.509 34.386 31.823 0.089 0.000 1.075 235 V HN 0.436 nan 8.190 nan 0.000 0.442 236 P HA 0.268 nan 4.420 nan 0.000 0.225 236 P C -0.401 177.056 177.300 0.263 0.000 1.768 236 P CA 0.161 63.446 63.100 0.308 0.000 0.943 236 P CB -0.242 31.542 31.700 0.140 0.000 1.936 237 V N -2.683 117.325 119.914 0.157 0.000 2.628 237 V HA 0.777 4.890 4.120 -0.012 0.000 0.306 237 V C 1.097 176.973 176.094 -0.363 0.000 1.045 237 V CA -0.771 61.517 62.300 -0.021 0.000 0.905 237 V CB 1.653 33.452 31.823 -0.041 0.000 0.997 237 V HN 0.044 nan 8.190 nan 0.000 0.436 238 A N 2.752 125.333 122.820 -0.397 0.000 2.016 238 A HA 0.366 4.679 4.320 -0.012 0.000 0.217 238 A C 1.183 178.498 177.584 -0.447 0.000 1.162 238 A CA 1.547 53.188 52.037 -0.661 0.000 0.662 238 A CB -0.147 18.701 19.000 -0.254 0.000 0.812 238 A HN 1.167 nan 8.150 nan 0.000 0.450 239 T N -2.443 111.945 114.554 -0.277 0.000 2.886 239 T HA 0.535 4.878 4.350 -0.012 0.000 0.330 239 T C -0.866 173.723 174.700 -0.185 0.000 1.488 239 T CA 0.585 62.554 62.100 -0.217 0.000 1.054 239 T CB 1.318 70.097 68.868 -0.148 0.000 1.348 239 T HN 1.854 nan 8.240 nan 0.000 0.489 240 G N 1.995 110.663 108.800 -0.219 0.000 3.363 240 G HA2 0.332 4.284 3.960 -0.012 0.000 0.685 240 G HA3 0.332 4.284 3.960 -0.012 0.000 0.685 240 G C -0.810 173.946 174.900 -0.240 0.000 1.199 240 G CA -0.176 44.814 45.100 -0.182 0.000 0.946 240 G HN 0.886 nan 8.290 nan 0.000 0.558 241 S N 0.058 115.539 115.700 -0.365 0.000 2.618 241 S HA 0.864 5.327 4.470 -0.012 0.000 0.277 241 S C -0.926 173.532 174.600 -0.237 0.000 1.138 241 S CA -0.804 57.088 58.200 -0.514 0.000 0.844 241 S CB 2.167 64.612 63.200 -1.257 0.000 1.127 241 S HN 1.599 nan 8.310 nan 0.000 0.474 242 L N 1.330 122.468 121.223 -0.141 0.000 2.408 242 L HA 0.711 5.044 4.340 -0.012 0.000 0.268 242 L C -1.000 175.883 176.870 0.022 0.000 0.986 242 L CA 0.161 54.890 54.840 -0.185 0.000 0.820 242 L CB 2.177 43.880 42.059 -0.594 0.000 1.303 242 L HN 0.661 nan 8.230 nan 0.000 0.411 243 T N 3.603 118.181 114.554 0.040 0.000 2.772 243 T HA 0.426 4.768 4.350 -0.012 0.000 0.288 243 T C -0.677 173.975 174.700 -0.080 0.000 0.994 243 T CA -0.413 61.706 62.100 0.031 0.000 0.951 243 T CB 0.634 69.526 68.868 0.040 0.000 0.933 243 T HN 0.571 nan 8.240 nan 0.000 0.447 244 E N 2.213 122.367 120.200 -0.077 0.000 2.249 244 E HA 0.522 4.865 4.350 -0.012 0.000 0.280 244 E C -0.946 175.630 176.600 -0.039 0.000 1.016 244 E CA -0.843 55.506 56.400 -0.085 0.000 0.830 244 E CB 1.596 31.243 29.700 -0.088 0.000 1.081 244 E HN 0.236 nan 8.360 nan 0.000 0.395 245 L N 2.297 123.504 121.223 -0.027 0.000 2.406 245 L HA 0.358 4.691 4.340 -0.012 0.000 0.272 245 L C -1.149 175.718 176.870 -0.006 0.000 0.980 245 L CA -0.112 54.724 54.840 -0.006 0.000 0.831 245 L CB 2.155 44.223 42.059 0.015 0.000 1.253 245 L HN 0.394 nan 8.230 nan 0.000 0.406 246 T N 4.869 119.417 114.554 -0.010 0.000 2.779 246 T HA 0.761 5.104 4.350 -0.012 0.000 0.280 246 T C -0.548 174.145 174.700 -0.011 0.000 0.987 246 T CA -0.400 61.692 62.100 -0.013 0.000 0.966 246 T CB 1.412 70.270 68.868 -0.017 0.000 0.933 246 T HN 0.592 nan 8.240 nan 0.000 0.442 247 V N 0.381 120.286 119.914 -0.015 0.000 3.181 247 V HA 0.897 5.010 4.120 -0.012 0.000 0.308 247 V C -1.000 175.082 176.094 -0.019 0.000 1.214 247 V CA -1.007 61.285 62.300 -0.013 0.000 1.053 247 V CB 1.919 33.736 31.823 -0.009 0.000 1.069 247 V HN 0.561 nan 8.190 nan 0.000 0.441 248 V N 2.731 122.639 119.914 -0.011 0.000 2.459 248 V HA 0.632 4.744 4.120 -0.012 0.000 0.295 248 V C -0.714 175.381 176.094 0.001 0.000 1.029 248 V CA -0.418 61.877 62.300 -0.009 0.000 0.874 248 V CB 1.305 33.127 31.823 -0.002 0.000 0.985 248 V HN 0.720 nan 8.190 nan 0.000 0.438 249 L N 3.805 125.026 121.223 -0.002 0.000 2.346 249 L HA 0.518 4.851 4.340 -0.012 0.000 0.274 249 L C 0.830 177.734 176.870 0.056 0.000 1.007 249 L CA -0.153 54.705 54.840 0.029 0.000 0.818 249 L CB 1.793 43.832 42.059 -0.033 0.000 1.284 249 L HN 0.654 nan 8.230 nan 0.000 0.424 250 E N 1.818 122.073 120.200 0.091 0.000 2.321 250 E HA 0.069 4.412 4.350 -0.012 0.000 0.189 250 E C -0.547 176.108 176.600 0.091 0.000 1.125 250 E CA 0.195 56.639 56.400 0.073 0.000 1.005 250 E CB 0.149 29.884 29.700 0.058 0.000 1.140 250 E HN 0.316 nan 8.360 nan 0.000 0.457 251 K N 1.220 121.693 120.400 0.121 0.000 2.427 251 K HA 0.179 4.492 4.320 -0.012 0.000 0.252 251 K C -0.711 175.942 176.600 0.090 0.000 0.931 251 K CA -0.679 55.690 56.287 0.136 0.000 0.793 251 K CB 2.292 34.949 32.500 0.261 0.000 1.211 251 K HN -0.042 nan 8.250 nan 0.000 0.426 252 Q N 2.581 122.422 119.800 0.069 0.000 2.259 252 Q HA 0.033 4.366 4.340 -0.012 0.000 0.246 252 Q C -0.586 175.441 176.000 0.045 0.000 0.920 252 Q CA 0.074 55.903 55.803 0.044 0.000 0.895 252 Q CB 0.903 29.661 28.738 0.033 0.000 1.220 252 Q HN 0.675 nan 8.270 nan 0.000 0.439 253 D N 1.553 121.969 120.400 0.027 0.000 2.735 253 D HA -0.172 4.461 4.640 -0.012 0.000 0.235 253 D C -1.030 175.288 176.300 0.031 0.000 1.175 253 D CA 0.564 54.578 54.000 0.023 0.000 0.683 253 D CB -0.608 40.206 40.800 0.024 0.000 1.008 253 D HN 0.361 nan 8.370 nan 0.000 0.416 254 V N 1.656 121.579 119.914 0.016 0.000 2.530 254 V HA 0.467 4.580 4.120 -0.012 0.000 0.282 254 V C 0.879 176.969 176.094 -0.007 0.000 1.048 254 V CA 0.617 62.920 62.300 0.005 0.000 0.997 254 V CB 1.490 33.261 31.823 -0.087 0.000 0.987 254 V HN 0.385 nan 8.190 nan 0.000 0.477 255 T N 3.423 117.988 114.554 0.018 0.000 2.918 255 T HA 0.386 4.729 4.350 -0.012 0.000 0.283 255 T C 1.156 175.868 174.700 0.019 0.000 1.001 255 T CA -0.148 61.965 62.100 0.020 0.000 1.041 255 T CB 1.551 70.441 68.868 0.036 0.000 1.028 255 T HN 0.428 nan 8.240 nan 0.000 0.511 256 V N 1.450 121.380 119.914 0.027 0.000 2.282 256 V HA -0.187 3.926 4.120 -0.012 0.000 0.249 256 V C 2.693 178.840 176.094 0.087 0.000 1.057 256 V CA 2.231 64.560 62.300 0.049 0.000 1.032 256 V CB -0.982 30.868 31.823 0.045 0.000 0.645 256 V HN 0.930 nan 8.190 nan 0.000 0.447 257 E N -0.582 119.668 120.200 0.082 0.000 2.208 257 E HA -0.210 4.133 4.350 -0.012 0.000 0.193 257 E C 2.209 178.872 176.600 0.106 0.000 0.988 257 E CA 1.013 57.474 56.400 0.102 0.000 0.828 257 E CB -0.195 29.552 29.700 0.078 0.000 0.763 257 E HN 0.721 nan 8.360 nan 0.000 0.478 258 Q N 0.157 120.018 119.800 0.100 0.000 2.123 258 Q HA -0.105 4.227 4.340 -0.012 0.000 0.199 258 Q C 1.863 177.985 176.000 0.202 0.000 0.966 258 Q CA 1.125 57.011 55.803 0.138 0.000 0.845 258 Q CB 0.197 29.024 28.738 0.149 0.000 0.907 258 Q HN 0.173 nan 8.270 nan 0.000 0.439 259 V N 1.736 121.726 119.914 0.127 0.000 2.270 259 V HA -0.241 3.872 4.120 -0.012 0.000 0.245 259 V C 1.927 178.084 176.094 0.105 0.000 1.043 259 V CA 1.864 64.216 62.300 0.087 0.000 1.014 259 V CB -0.748 31.058 31.823 -0.027 0.000 0.645 259 V HN 0.441 nan 8.190 nan 0.000 0.447 260 N N 0.234 119.053 118.700 0.198 0.000 2.061 260 N HA -0.223 4.510 4.740 -0.012 0.000 0.193 260 N C 1.879 177.465 175.510 0.128 0.000 1.030 260 N CA 1.763 55.016 53.050 0.338 0.000 0.856 260 N CB -0.419 38.323 38.487 0.426 0.000 1.023 260 N HN 0.508 nan 8.380 nan 0.000 0.424 261 E N 0.614 120.849 120.200 0.058 0.000 2.077 261 E HA -0.008 4.335 4.350 -0.012 0.000 0.193 261 E C 1.768 178.306 176.600 -0.103 0.000 0.989 261 E CA 1.305 57.668 56.400 -0.061 0.000 0.800 261 E CB -0.408 29.287 29.700 -0.008 0.000 0.746 261 E HN 0.368 nan 8.360 nan 0.000 0.452 262 A N 0.061 122.872 122.820 -0.016 0.000 2.019 262 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 262 A C 2.061 179.604 177.584 -0.067 0.000 1.164 262 A CA 1.529 53.553 52.037 -0.022 0.000 0.644 262 A CB -0.396 18.650 19.000 0.077 0.000 0.805 262 A HN 0.222 nan 8.150 nan 0.000 0.449 263 M N -0.414 119.093 119.600 -0.155 0.000 2.081 263 M HA -0.093 4.380 4.480 -0.012 0.000 0.261 263 M C 2.154 178.302 176.300 -0.254 0.000 1.075 263 M CA 1.859 57.035 55.300 -0.206 0.000 1.133 263 M CB -1.234 30.941 32.600 -0.708 0.000 1.330 263 M HN 0.516 nan 8.290 nan 0.000 0.414 264 K N 0.744 120.843 120.400 -0.502 0.000 2.089 264 K HA -0.201 4.111 4.320 -0.012 0.000 0.210 264 K C 1.515 177.914 176.600 -0.335 0.000 1.048 264 K CA 1.741 57.602 56.287 -0.711 0.000 0.926 264 K CB -0.213 31.601 32.500 -1.144 0.000 0.714 264 K HN 0.478 nan 8.250 nan 0.000 0.448 265 N N -0.583 117.982 118.700 -0.226 0.000 2.459 265 N HA -0.073 4.659 4.740 -0.012 0.000 0.181 265 N C 1.090 176.564 175.510 -0.060 0.000 1.046 265 N CA 0.510 53.484 53.050 -0.127 0.000 0.904 265 N CB 0.105 38.530 38.487 -0.104 0.000 0.964 265 N HN 0.213 nan 8.380 nan 0.000 0.444 266 A N 1.016 123.826 122.820 -0.017 0.000 2.345 266 A HA 0.069 4.381 4.320 -0.012 0.000 0.225 266 A C 0.884 178.556 177.584 0.147 0.000 1.243 266 A CA -0.306 51.775 52.037 0.073 0.000 0.875 266 A CB 0.004 19.079 19.000 0.125 0.000 0.929 266 A HN 0.208 nan 8.150 nan 0.000 0.502 267 S N 1.495 117.221 115.700 0.044 0.000 2.549 267 S HA 0.415 4.878 4.470 -0.012 0.000 0.279 267 S C 0.052 174.710 174.600 0.097 0.000 1.321 267 S CA 0.135 58.355 58.200 0.033 0.000 1.054 267 S CB 0.403 63.523 63.200 -0.133 0.000 0.899 267 S HN 0.679 nan 8.310 nan 0.000 0.497 268 N N 2.151 120.958 118.700 0.179 0.000 3.621 268 N HA 0.280 5.013 4.740 -0.012 0.000 0.345 268 N C -0.179 175.502 175.510 0.284 0.000 1.646 268 N CA -0.684 52.482 53.050 0.193 0.000 0.731 268 N CB -0.345 38.239 38.487 0.162 0.000 2.435 268 N HN 0.495 nan 8.380 nan 0.000 0.613 269 E N -0.540 119.810 120.200 0.249 0.000 2.478 269 E HA 0.141 4.484 4.350 -0.012 0.000 0.198 269 E C 0.349 177.137 176.600 0.314 0.000 1.046 269 E CA 0.991 57.538 56.400 0.244 0.000 0.870 269 E CB -0.122 29.678 29.700 0.166 0.000 0.818 269 E HN 0.454 nan 8.360 nan 0.000 0.527 270 S N -0.533 115.394 115.700 0.379 0.000 2.554 270 S HA 0.214 4.677 4.470 -0.012 0.000 0.227 270 S C -0.388 174.510 174.600 0.497 0.000 1.050 270 S CA -0.441 57.992 58.200 0.388 0.000 0.927 270 S CB 0.378 63.762 63.200 0.306 0.000 0.859 270 S HN 0.220 nan 8.310 nan 0.000 0.494 271 F N 2.636 122.722 119.950 0.226 0.000 2.500 271 F HA 0.709 5.228 4.527 -0.012 0.000 0.349 271 F C 0.207 175.925 175.800 -0.137 0.000 1.127 271 F CA -1.403 56.641 58.000 0.073 0.000 0.998 271 F CB 0.567 39.603 39.000 0.060 0.000 1.237 271 F HN 0.043 nan 8.300 nan 0.000 0.439 272 G N 3.743 112.133 108.800 -0.683 0.000 2.521 272 G HA2 0.436 4.389 3.960 -0.012 0.000 0.323 272 G HA3 0.436 4.389 3.960 -0.012 0.000 0.323 272 G C -2.354 172.189 174.900 -0.594 0.000 1.211 272 G CA -0.534 43.886 45.100 -1.133 0.000 0.979 272 G HN 0.592 nan 8.290 nan 0.000 0.490 273 Y N -0.701 119.309 120.300 -0.484 0.000 2.492 273 Y HA 0.627 5.170 4.550 -0.012 0.000 0.346 273 Y C -0.359 175.482 175.900 -0.098 0.000 0.997 273 Y CA -0.688 57.276 58.100 -0.227 0.000 1.025 273 Y CB 2.599 40.937 38.460 -0.205 0.000 1.263 273 Y HN 0.760 nan 8.280 nan 0.000 0.454 274 T N 3.601 117.856 114.554 -0.497 0.000 2.900 274 T HA 0.364 4.707 4.350 -0.012 0.000 0.303 274 T C -0.571 173.822 174.700 -0.511 0.000 1.142 274 T CA -0.433 61.460 62.100 -0.345 0.000 1.007 274 T CB 1.691 70.467 68.868 -0.154 0.000 1.156 274 T HN 0.874 nan 8.240 nan 0.000 0.490 275 E N 1.298 121.343 120.200 -0.259 0.000 2.603 275 E HA 0.184 4.526 4.350 -0.012 0.000 0.211 275 E C -0.827 175.725 176.600 -0.080 0.000 0.995 275 E CA -0.308 55.995 56.400 -0.162 0.000 0.990 275 E CB 0.551 30.235 29.700 -0.026 0.000 1.036 275 E HN 0.541 nan 8.360 nan 0.000 0.475 276 D N 1.141 121.493 120.400 -0.080 0.000 2.193 276 D HA 0.104 4.736 4.640 -0.012 0.000 0.249 276 D C -0.219 176.053 176.300 -0.045 0.000 1.034 276 D CA -0.231 53.737 54.000 -0.052 0.000 0.902 276 D CB 1.187 41.957 40.800 -0.051 0.000 1.182 276 D HN -0.047 nan 8.370 nan 0.000 0.436 277 E N 1.299 121.482 120.200 -0.029 0.000 1.972 277 E HA 0.166 4.509 4.350 -0.012 0.000 0.292 277 E C 0.257 176.843 176.600 -0.024 0.000 1.193 277 E CA -0.172 56.226 56.400 -0.004 0.000 1.228 277 E CB -0.206 29.493 29.700 -0.001 0.000 1.167 277 E HN 0.407 nan 8.360 nan 0.000 0.479 278 I N -1.496 119.039 120.570 -0.059 0.000 3.244 278 I HA 0.493 4.656 4.170 -0.012 0.000 0.314 278 I C 0.368 176.319 176.117 -0.276 0.000 1.043 278 I CA -1.051 60.128 61.300 -0.202 0.000 1.099 278 I CB 0.769 38.569 38.000 -0.334 0.000 1.449 278 I HN -0.048 nan 8.210 nan 0.000 0.625 279 V N -1.052 118.579 119.914 -0.472 0.000 3.164 279 V HA 0.452 4.564 4.120 -0.012 0.000 0.313 279 V C 1.181 176.720 176.094 -0.926 0.000 1.188 279 V CA 0.008 61.996 62.300 -0.521 0.000 1.058 279 V CB 0.883 32.600 31.823 -0.176 0.000 1.110 279 V HN 1.015 nan 8.190 nan 0.000 0.453 280 S N 0.637 115.959 115.700 -0.631 0.000 2.387 280 S HA -0.208 4.255 4.470 -0.012 0.000 0.230 280 S C 1.821 176.217 174.600 -0.341 0.000 1.035 280 S CA 2.091 60.023 58.200 -0.446 0.000 1.014 280 S CB -1.085 62.111 63.200 -0.008 0.000 0.836 280 S HN 1.793 nan 8.310 nan 0.000 0.466 281 S N 1.370 116.914 115.700 -0.259 0.000 2.489 281 S HA -0.008 4.455 4.470 -0.012 0.000 0.228 281 S C 1.142 175.625 174.600 -0.194 0.000 0.995 281 S CA 0.670 58.762 58.200 -0.179 0.000 0.934 281 S CB -0.436 62.691 63.200 -0.123 0.000 0.771 281 S HN 0.502 nan 8.310 nan 0.000 0.522 282 D N 1.902 122.133 120.400 -0.281 0.000 2.348 282 D HA -0.002 4.631 4.640 -0.012 0.000 0.216 282 D C 1.810 177.981 176.300 -0.215 0.000 0.970 282 D CA 1.046 54.897 54.000 -0.248 0.000 0.889 282 D CB 0.180 40.797 40.800 -0.305 0.000 0.912 282 D HN 0.602 nan 8.370 nan 0.000 0.524 283 V N -2.007 117.765 119.914 -0.236 0.000 3.621 283 V HA 0.161 4.274 4.120 -0.012 0.000 0.285 283 V C 0.718 176.779 176.094 -0.055 0.000 1.346 283 V CA -0.364 61.869 62.300 -0.112 0.000 1.104 283 V CB -0.137 31.650 31.823 -0.060 0.000 0.913 283 V HN -0.244 nan 8.190 nan 0.000 0.432 284 V N 3.088 122.953 119.914 -0.082 0.000 2.493 284 V HA 0.506 4.619 4.120 -0.012 0.000 0.292 284 V C 1.700 177.775 176.094 -0.031 0.000 1.016 284 V CA 1.457 63.724 62.300 -0.056 0.000 1.097 284 V CB -0.336 31.447 31.823 -0.066 0.000 0.947 284 V HN 0.964 nan 8.190 nan 0.000 0.479 285 G N 4.102 112.895 108.800 -0.012 0.000 2.176 285 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.253 285 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.253 285 G C 0.140 175.038 174.900 -0.004 0.000 0.979 285 G CA 0.231 45.328 45.100 -0.005 0.000 0.641 285 G HN 0.933 nan 8.290 nan 0.000 0.530 286 M N 0.341 119.949 119.600 0.014 0.000 2.241 286 M HA 0.660 5.132 4.480 -0.012 0.000 0.335 286 M C 1.306 177.617 176.300 0.017 0.000 1.122 286 M CA 0.798 56.108 55.300 0.017 0.000 1.164 286 M CB 1.135 33.789 32.600 0.091 0.000 1.459 286 M HN 0.403 nan 8.290 nan 0.000 0.461 287 T N -1.661 112.845 114.554 -0.080 0.000 3.054 287 T HA 0.279 4.621 4.350 -0.012 0.000 0.255 287 T C -0.021 174.660 174.700 -0.032 0.000 1.035 287 T CA -0.325 61.730 62.100 -0.075 0.000 0.941 287 T CB -0.568 68.222 68.868 -0.130 0.000 1.026 287 T HN 0.667 nan 8.240 nan 0.000 0.533 288 Y N 1.351 121.713 120.300 0.103 0.000 2.497 288 Y HA 0.432 4.975 4.550 -0.012 0.000 0.334 288 Y C 1.968 177.973 175.900 0.175 0.000 1.199 288 Y CA -0.342 57.846 58.100 0.147 0.000 1.425 288 Y CB 0.698 39.259 38.460 0.168 0.000 1.291 288 Y HN 0.186 nan 8.280 nan 0.000 0.562 289 G N 0.919 109.930 108.800 0.352 0.000 2.484 289 G HA2 -0.041 3.911 3.960 -0.012 0.000 0.218 289 G HA3 -0.041 3.911 3.960 -0.012 0.000 0.218 289 G C 0.182 175.257 174.900 0.292 0.000 1.130 289 G CA 0.640 45.904 45.100 0.274 0.000 0.784 289 G HN 0.449 nan 8.290 nan 0.000 0.543 290 S N -1.225 114.702 115.700 0.379 0.000 2.543 290 S HA 0.535 4.998 4.470 -0.012 0.000 0.271 290 S C -1.989 172.864 174.600 0.421 0.000 1.148 290 S CA -0.673 57.769 58.200 0.402 0.000 0.914 290 S CB 1.542 64.965 63.200 0.370 0.000 1.096 290 S HN 0.234 nan 8.310 nan 0.000 0.471 291 L N 5.192 126.626 121.223 0.352 0.000 2.345 291 L HA 0.647 4.980 4.340 -0.012 0.000 0.274 291 L C -1.031 175.977 176.870 0.230 0.000 0.999 291 L CA -0.461 54.490 54.840 0.185 0.000 0.849 291 L CB 0.754 42.935 42.059 0.202 0.000 1.220 291 L HN 0.703 nan 8.230 nan 0.000 0.422 292 F N 4.294 124.220 119.950 -0.039 0.000 2.504 292 F HA 0.245 4.764 4.527 -0.012 0.000 0.369 292 F C 0.392 176.130 175.800 -0.105 0.000 1.082 292 F CA 0.130 58.125 58.000 -0.008 0.000 1.216 292 F CB 0.471 39.451 39.000 -0.033 0.000 1.108 292 F HN 0.562 nan 8.300 nan 0.000 0.554 293 D N 5.469 125.469 120.400 -0.667 0.000 2.473 293 D HA 0.298 4.931 4.640 -0.012 0.000 0.226 293 D C 0.732 176.611 176.300 -0.702 0.000 1.089 293 D CA 0.010 53.727 54.000 -0.470 0.000 0.883 293 D CB 1.328 42.044 40.800 -0.140 0.000 1.029 293 D HN 0.683 nan 8.370 nan 0.000 0.517 294 A N 2.726 125.240 122.820 -0.510 0.000 2.076 294 A HA -0.162 4.151 4.320 -0.012 0.000 0.220 294 A C 2.013 179.517 177.584 -0.134 0.000 1.160 294 A CA 1.982 53.897 52.037 -0.203 0.000 0.653 294 A CB -0.646 18.282 19.000 -0.119 0.000 0.801 294 A HN 0.614 nan 8.150 nan 0.000 0.455 295 T N -2.982 111.481 114.554 -0.151 0.000 3.035 295 T HA -0.063 4.280 4.350 -0.012 0.000 0.268 295 T C 1.472 176.123 174.700 -0.082 0.000 1.109 295 T CA 1.366 63.419 62.100 -0.078 0.000 1.119 295 T CB -0.232 68.609 68.868 -0.046 0.000 0.900 295 T HN 0.614 nan 8.240 nan 0.000 0.503 296 Q N 0.951 120.662 119.800 -0.149 0.000 2.282 296 Q HA 0.148 4.481 4.340 -0.012 0.000 0.206 296 Q C -0.116 175.806 176.000 -0.131 0.000 0.878 296 Q CA -0.072 55.645 55.803 -0.143 0.000 0.944 296 Q CB 0.479 29.095 28.738 -0.204 0.000 1.100 296 Q HN 0.454 nan 8.270 nan 0.000 0.509 297 T N 1.803 116.290 114.554 -0.111 0.000 2.853 297 T HA 0.249 4.592 4.350 -0.012 0.000 0.298 297 T C -0.069 174.625 174.700 -0.010 0.000 0.978 297 T CA 0.300 62.386 62.100 -0.024 0.000 1.152 297 T CB 0.572 69.491 68.868 0.086 0.000 0.914 297 T HN 0.095 nan 8.240 nan 0.000 0.539 298 R N 1.575 122.068 120.500 -0.012 0.000 2.744 298 R HA 0.649 4.982 4.340 -0.012 0.000 0.279 298 R C -1.453 174.837 176.300 -0.016 0.000 0.977 298 R CA -0.744 55.348 56.100 -0.014 0.000 0.906 298 R CB 2.053 32.340 30.300 -0.022 0.000 1.197 298 R HN 0.424 nan 8.270 nan 0.000 0.463 299 V N 4.625 124.530 119.914 -0.015 0.000 2.407 299 V HA 0.470 4.582 4.120 -0.012 0.000 0.291 299 V C -0.263 175.821 176.094 -0.017 0.000 1.018 299 V CA -0.626 61.660 62.300 -0.022 0.000 0.842 299 V CB 1.334 33.143 31.823 -0.024 0.000 0.996 299 V HN 0.684 nan 8.190 nan 0.000 0.426 300 M N 2.983 122.571 119.600 -0.019 0.000 2.465 300 M HA 0.720 5.193 4.480 -0.012 0.000 0.316 300 M C -0.263 176.029 176.300 -0.013 0.000 1.121 300 M CA -0.564 54.727 55.300 -0.014 0.000 0.934 300 M CB 2.135 34.726 32.600 -0.015 0.000 1.692 300 M HN 0.458 nan 8.290 nan 0.000 0.444 301 S N 1.215 116.909 115.700 -0.009 0.000 2.525 301 S HA 0.536 4.999 4.470 -0.012 0.000 0.278 301 S C 0.342 174.937 174.600 -0.007 0.000 1.234 301 S CA -0.838 57.357 58.200 -0.008 0.000 1.058 301 S CB 1.404 64.601 63.200 -0.005 0.000 0.983 301 S HN 0.601 nan 8.310 nan 0.000 0.495 302 V N 0.991 120.901 119.914 -0.007 0.000 3.176 302 V HA 0.583 4.696 4.120 -0.012 0.000 0.332 302 V C 1.141 177.232 176.094 -0.005 0.000 1.414 302 V CA -0.000 62.296 62.300 -0.006 0.000 1.133 302 V CB -0.444 31.375 31.823 -0.008 0.000 1.088 302 V HN 1.297 nan 8.190 nan 0.000 0.473 303 G N 2.386 111.183 108.800 -0.004 0.000 2.321 303 G HA2 0.071 4.024 3.960 -0.012 0.000 0.177 303 G HA3 0.071 4.024 3.960 -0.012 0.000 0.177 303 G C 0.056 174.955 174.900 -0.002 0.000 1.072 303 G CA 0.344 45.443 45.100 -0.003 0.000 0.768 303 G HN 0.764 nan 8.290 nan 0.000 0.481 304 D N -1.681 118.718 120.400 -0.002 0.000 2.839 304 D HA -0.178 4.455 4.640 -0.012 0.000 0.194 304 D C 0.292 176.592 176.300 -0.001 0.000 0.988 304 D CA 2.090 56.090 54.000 -0.001 0.000 1.009 304 D CB -1.890 38.910 40.800 0.000 0.000 1.067 304 D HN 1.333 nan 8.370 nan 0.000 0.444 305 R N -0.833 119.666 120.500 -0.003 0.000 2.837 305 R HA 0.723 5.056 4.340 -0.012 0.000 0.271 305 R C -0.644 175.652 176.300 -0.007 0.000 0.993 305 R CA -1.052 55.046 56.100 -0.004 0.000 0.931 305 R CB 1.225 31.523 30.300 -0.004 0.000 1.206 305 R HN 0.064 nan 8.270 nan 0.000 0.474 306 Q N 1.629 121.423 119.800 -0.010 0.000 2.314 306 Q HA 0.383 4.716 4.340 -0.012 0.000 0.259 306 Q C -1.003 174.983 176.000 -0.023 0.000 0.951 306 Q CA -0.536 55.258 55.803 -0.016 0.000 0.909 306 Q CB 1.831 30.558 28.738 -0.019 0.000 1.236 306 Q HN 0.435 nan 8.270 nan 0.000 0.444 307 L N 3.002 124.211 121.223 -0.024 0.000 2.322 307 L HA 0.540 4.873 4.340 -0.012 0.000 0.281 307 L C -0.752 176.097 176.870 -0.035 0.000 1.014 307 L CA -0.945 53.879 54.840 -0.027 0.000 0.815 307 L CB 1.910 43.957 42.059 -0.020 0.000 1.247 307 L HN 0.309 nan 8.230 nan 0.000 0.421 308 V N 3.674 123.561 119.914 -0.045 0.000 2.384 308 V HA 0.314 4.427 4.120 -0.012 0.000 0.287 308 V C -0.063 176.012 176.094 -0.031 0.000 1.020 308 V CA -0.753 61.516 62.300 -0.051 0.000 0.850 308 V CB 1.696 33.460 31.823 -0.097 0.000 0.987 308 V HN 0.613 nan 8.190 nan 0.000 0.436 309 K N 4.677 125.064 120.400 -0.023 0.000 2.185 309 K HA 0.745 5.058 4.320 -0.012 0.000 0.269 309 K C -0.721 175.873 176.600 -0.010 0.000 0.987 309 K CA -0.455 55.819 56.287 -0.022 0.000 0.865 309 K CB 1.671 34.149 32.500 -0.036 0.000 1.090 309 K HN 0.627 nan 8.250 nan 0.000 0.450 310 V N -0.052 119.865 119.914 0.005 0.000 3.074 310 V HA 0.965 5.078 4.120 -0.012 0.000 0.314 310 V C -1.112 174.916 176.094 -0.110 0.000 1.117 310 V CA -0.965 61.337 62.300 0.003 0.000 1.014 310 V CB 1.574 33.575 31.823 0.297 0.000 1.057 310 V HN 0.867 nan 8.190 nan 0.000 0.438 311 A N 1.392 124.029 122.820 -0.304 0.000 2.422 311 A HA 1.023 5.336 4.320 -0.012 0.000 0.302 311 A C -0.336 177.009 177.584 -0.399 0.000 1.041 311 A CA -0.226 51.605 52.037 -0.345 0.000 0.708 311 A CB 1.636 20.378 19.000 -0.431 0.000 1.257 311 A HN 2.427 nan 8.150 nan 0.000 0.414 312 A N 1.289 123.969 122.820 -0.233 0.000 2.343 312 A HA 0.692 5.004 4.320 -0.012 0.000 0.308 312 A C -1.211 176.361 177.584 -0.020 0.000 1.092 312 A CA -0.436 51.571 52.037 -0.050 0.000 0.751 312 A CB 0.459 19.591 19.000 0.222 0.000 1.203 312 A HN 0.815 nan 8.150 nan 0.000 0.452 313 W N 1.312 122.693 121.300 0.133 0.000 2.303 313 W HA 0.584 5.236 4.660 -0.012 0.000 0.334 313 W C -0.176 176.537 176.519 0.323 0.000 1.197 313 W CA 0.418 57.861 57.345 0.163 0.000 1.262 313 W CB 0.856 30.345 29.460 0.049 0.000 1.153 313 W HN 0.688 nan 8.180 nan 0.000 0.596 314 Y N -0.734 119.744 120.300 0.297 0.000 2.544 314 Y HA 0.355 4.898 4.550 -0.012 0.000 0.342 314 Y C -1.144 174.838 175.900 0.137 0.000 1.062 314 Y CA -2.557 55.666 58.100 0.204 0.000 1.023 314 Y CB 0.798 39.354 38.460 0.161 0.000 1.308 314 Y HN 0.315 nan 8.280 nan 0.000 0.457 315 D N 2.227 122.725 120.400 0.163 0.000 2.441 315 D HA 0.107 4.740 4.640 -0.012 0.000 0.221 315 D C 0.521 176.858 176.300 0.062 0.000 1.156 315 D CA -0.132 53.880 54.000 0.021 0.000 0.896 315 D CB 0.077 40.906 40.800 0.048 0.000 1.028 315 D HN 0.822 nan 8.370 nan 0.000 0.509 316 N N 2.556 121.187 118.700 -0.115 0.000 2.417 316 N HA -0.233 4.500 4.740 -0.012 0.000 0.187 316 N C 0.901 176.492 175.510 0.135 0.000 1.027 316 N CA 1.185 54.257 53.050 0.037 0.000 0.891 316 N CB 0.139 38.488 38.487 -0.229 0.000 0.956 316 N HN 0.492 nan 8.380 nan 0.000 0.442 317 E N -0.216 120.031 120.200 0.078 0.000 2.033 317 E HA -0.020 4.323 4.350 -0.012 0.000 0.194 317 E C 1.694 178.382 176.600 0.146 0.000 0.960 317 E CA 0.762 57.227 56.400 0.108 0.000 0.842 317 E CB -0.169 29.554 29.700 0.038 0.000 0.816 317 E HN 0.202 nan 8.360 nan 0.000 0.468 318 M N 1.210 120.866 119.600 0.094 0.000 2.175 318 M HA -0.082 4.391 4.480 -0.012 0.000 0.264 318 M C 2.107 178.469 176.300 0.104 0.000 1.063 318 M CA 1.474 56.822 55.300 0.080 0.000 1.119 318 M CB -0.103 32.524 32.600 0.044 0.000 1.377 318 M HN -0.066 nan 8.290 nan 0.000 0.415 319 S N -0.619 115.177 115.700 0.159 0.000 2.353 319 S HA -0.200 4.263 4.470 -0.012 0.000 0.222 319 S C 1.792 176.513 174.600 0.202 0.000 1.035 319 S CA 1.621 59.943 58.200 0.203 0.000 1.025 319 S CB -0.886 62.495 63.200 0.303 0.000 0.902 319 S HN 0.641 nan 8.310 nan 0.000 0.440 320 Y N 2.614 123.000 120.300 0.143 0.000 2.128 320 Y HA -0.220 4.322 4.550 -0.013 0.000 0.284 320 Y C 2.637 178.583 175.900 0.075 0.000 1.154 320 Y CA 1.879 60.050 58.100 0.119 0.000 1.149 320 Y CB -1.063 37.479 38.460 0.138 0.000 0.976 320 Y HN 0.197 nan 8.280 nan 0.000 0.505 321 T N 0.615 115.181 114.554 0.020 0.000 2.708 321 T HA -0.177 4.165 4.350 -0.012 0.000 0.266 321 T C 2.154 176.782 174.700 -0.121 0.000 1.037 321 T CA 1.523 63.583 62.100 -0.066 0.000 1.146 321 T CB -0.903 67.991 68.868 0.043 0.000 0.865 321 T HN 0.479 nan 8.240 nan 0.000 0.435 322 A N 1.564 124.344 122.820 -0.068 0.000 1.917 322 A HA -0.210 4.103 4.320 -0.012 0.000 0.219 322 A C 2.380 179.867 177.584 -0.162 0.000 1.182 322 A CA 1.432 53.412 52.037 -0.096 0.000 0.633 322 A CB -0.580 18.389 19.000 -0.051 0.000 0.819 322 A HN 0.353 nan 8.150 nan 0.000 0.448 323 Q N -1.183 118.525 119.800 -0.153 0.000 2.079 323 Q HA -0.118 4.215 4.340 -0.012 0.000 0.200 323 Q C 2.145 177.992 176.000 -0.255 0.000 0.974 323 Q CA 1.309 57.015 55.803 -0.161 0.000 0.840 323 Q CB -0.561 28.131 28.738 -0.077 0.000 0.898 323 Q HN 0.592 nan 8.270 nan 0.000 0.430 324 L N 0.174 121.182 121.223 -0.359 0.000 2.017 324 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 324 L C 2.236 178.977 176.870 -0.215 0.000 1.073 324 L CA 1.352 55.999 54.840 -0.321 0.000 0.745 324 L CB -0.562 41.248 42.059 -0.414 0.000 0.894 324 L HN -0.047 nan 8.230 nan 0.000 0.432 325 V N -0.578 119.209 119.914 -0.211 0.000 2.515 325 V HA -0.231 3.882 4.120 -0.012 0.000 0.250 325 V C 2.654 178.588 176.094 -0.265 0.000 1.058 325 V CA 1.605 63.793 62.300 -0.186 0.000 1.064 325 V CB -0.673 31.060 31.823 -0.149 0.000 0.675 325 V HN 0.424 nan 8.190 nan 0.000 0.461 326 R N -0.278 119.967 120.500 -0.425 0.000 2.073 326 R HA -0.135 4.198 4.340 -0.012 0.000 0.234 326 R C 2.457 178.343 176.300 -0.690 0.000 1.134 326 R CA 1.967 57.578 56.100 -0.815 0.000 0.952 326 R CB -0.655 28.770 30.300 -1.458 0.000 0.850 326 R HN 0.445 nan 8.270 nan 0.000 0.433 327 T N 1.562 115.895 114.554 -0.369 0.000 2.821 327 T HA -0.108 4.235 4.350 -0.012 0.000 0.267 327 T C 1.668 176.395 174.700 0.044 0.000 1.046 327 T CA 0.957 63.066 62.100 0.015 0.000 1.139 327 T CB -0.160 68.754 68.868 0.077 0.000 0.871 327 T HN 0.079 nan 8.240 nan 0.000 0.454 328 L N 1.485 122.679 121.223 -0.050 0.000 2.046 328 L HA 0.049 4.382 4.340 -0.012 0.000 0.208 328 L C 2.546 179.402 176.870 -0.024 0.000 1.077 328 L CA 1.985 56.804 54.840 -0.034 0.000 0.747 328 L CB -0.975 41.042 42.059 -0.071 0.000 0.896 328 L HN 0.201 nan 8.230 nan 0.000 0.432 329 A N -1.532 121.254 122.820 -0.056 0.000 1.898 329 A HA -0.257 4.056 4.320 -0.012 0.000 0.216 329 A C 2.302 179.909 177.584 0.039 0.000 1.181 329 A CA 1.650 53.664 52.037 -0.039 0.000 0.620 329 A CB -1.215 17.735 19.000 -0.083 0.000 0.819 329 A HN 0.624 nan 8.150 nan 0.000 0.442 330 Y N -0.055 120.235 120.300 -0.016 0.000 2.128 330 Y HA -0.192 4.350 4.550 -0.012 0.000 0.284 330 Y C 2.054 178.004 175.900 0.084 0.000 1.154 330 Y CA 1.892 60.052 58.100 0.101 0.000 1.149 330 Y CB -0.304 38.326 38.460 0.283 0.000 0.976 330 Y HN 0.257 nan 8.280 nan 0.000 0.505 331 L N 0.496 121.811 121.223 0.153 0.000 2.079 331 L HA -0.132 4.201 4.340 -0.012 0.000 0.210 331 L C 2.386 179.231 176.870 -0.043 0.000 1.081 331 L CA 2.156 57.025 54.840 0.049 0.000 0.752 331 L CB -1.328 40.783 42.059 0.087 0.000 0.896 331 L HN 0.276 nan 8.230 nan 0.000 0.433 332 A N -1.002 121.794 122.820 -0.040 0.000 1.898 332 A HA -0.202 4.111 4.320 -0.012 0.000 0.216 332 A C 2.134 179.669 177.584 -0.081 0.000 1.181 332 A CA 1.498 53.501 52.037 -0.057 0.000 0.620 332 A CB -0.651 18.317 19.000 -0.054 0.000 0.819 332 A HN 0.556 nan 8.150 nan 0.000 0.442 333 E N -0.763 119.373 120.200 -0.106 0.000 2.510 333 E HA 0.048 4.391 4.350 -0.012 0.000 0.202 333 E C 0.041 176.544 176.600 -0.163 0.000 1.072 333 E CA 0.079 56.403 56.400 -0.126 0.000 0.883 333 E CB -0.122 29.502 29.700 -0.128 0.000 0.818 333 E HN 0.535 nan 8.360 nan 0.000 0.548 334 L N 0.000 121.120 121.223 -0.171 0.000 2.949 334 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 334 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 334 L CB 0.000 41.921 42.059 -0.230 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502