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_O DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE 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 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 A N 2.247 125.042 122.820 -0.041 0.000 2.838 2 A HA 0.671 4.990 4.320 -0.003 0.000 0.337 2 A C 0.048 177.599 177.584 -0.056 0.000 1.383 2 A CA -0.501 51.508 52.037 -0.047 0.000 0.985 2 A CB 0.043 19.018 19.000 -0.041 0.000 1.157 2 A HN 0.273 nan 8.150 nan 0.000 0.497 3 V N 3.111 122.987 119.914 -0.063 0.000 2.557 3 V HA 0.006 4.124 4.120 -0.003 0.000 0.301 3 V C 0.390 176.434 176.094 -0.084 0.000 1.026 3 V CA 0.475 62.732 62.300 -0.072 0.000 1.137 3 V CB 0.053 31.831 31.823 -0.076 0.000 0.917 3 V HN 0.654 nan 8.190 nan 0.000 0.484 4 K N 4.465 124.815 120.400 -0.084 0.000 2.235 4 K HA 0.666 4.984 4.320 -0.003 0.000 0.266 4 K C -1.024 175.505 176.600 -0.119 0.000 0.980 4 K CA -0.590 55.642 56.287 -0.091 0.000 0.849 4 K CB 2.178 34.636 32.500 -0.070 0.000 1.098 4 K HN 0.432 nan 8.250 nan 0.000 0.445 5 V N 1.569 121.407 119.914 -0.126 0.000 2.604 5 V HA 0.511 4.629 4.120 -0.003 0.000 0.305 5 V C -0.482 175.521 176.094 -0.150 0.000 1.043 5 V CA -1.010 61.199 62.300 -0.152 0.000 0.888 5 V CB 1.817 33.563 31.823 -0.127 0.000 0.995 5 V HN 0.894 nan 8.190 nan 0.000 0.429 6 A N 5.560 128.229 122.820 -0.251 0.000 2.304 6 A HA 0.868 5.187 4.320 -0.003 0.000 0.323 6 A C -0.695 176.812 177.584 -0.129 0.000 1.195 6 A CA -0.491 51.403 52.037 -0.238 0.000 0.826 6 A CB 0.567 19.134 19.000 -0.722 0.000 1.184 6 A HN 0.764 nan 8.150 nan 0.000 0.496 7 I N 2.395 123.003 120.570 0.064 0.000 2.339 7 I HA 0.210 4.379 4.170 -0.003 0.000 0.290 7 I C -0.322 175.928 176.117 0.223 0.000 0.994 7 I CA -0.578 60.809 61.300 0.146 0.000 1.191 7 I CB 1.722 39.897 38.000 0.292 0.000 1.343 7 I HN 0.680 nan 8.210 nan 0.000 0.458 8 N N 4.840 123.656 118.700 0.195 0.000 2.437 8 N HA 0.567 5.305 4.740 -0.003 0.000 0.259 8 N C -0.282 175.406 175.510 0.297 0.000 0.983 8 N CA 0.178 53.396 53.050 0.279 0.000 0.937 8 N CB 1.254 39.910 38.487 0.282 0.000 1.122 8 N HN 0.839 nan 8.380 nan 0.000 0.499 9 G N 2.960 111.957 108.800 0.328 0.000 3.269 9 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.668 9 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.668 9 G C -0.650 174.470 174.900 0.367 0.000 1.100 9 G CA -0.742 44.556 45.100 0.329 0.000 0.940 9 G HN 0.504 nan 8.290 nan 0.000 0.438 10 F N 3.731 123.774 119.950 0.155 0.000 2.980 10 F HA 0.501 5.026 4.527 -0.003 0.000 0.299 10 F C 1.335 177.196 175.800 0.102 0.000 1.211 10 F CA -0.167 57.907 58.000 0.123 0.000 1.328 10 F CB -0.081 38.983 39.000 0.107 0.000 1.154 10 F HN 0.649 nan 8.300 nan 0.000 0.528 11 G N 0.651 109.504 108.800 0.088 0.000 2.504 11 G HA2 0.094 4.052 3.960 -0.003 0.000 0.257 11 G HA3 0.094 4.052 3.960 -0.003 0.000 0.257 11 G C 1.148 176.010 174.900 -0.063 0.000 1.451 11 G CA -0.379 44.737 45.100 0.027 0.000 1.059 11 G HN 0.125 nan 8.290 nan 0.000 0.550 12 R N -0.817 119.673 120.500 -0.015 0.000 2.112 12 R HA -0.113 4.225 4.340 -0.003 0.000 0.242 12 R C 2.438 178.729 176.300 -0.014 0.000 1.137 12 R CA 1.047 57.132 56.100 -0.024 0.000 0.944 12 R CB -0.982 29.326 30.300 0.015 0.000 0.857 12 R HN 0.433 nan 8.270 nan 0.000 0.435 13 I N -0.191 120.406 120.570 0.046 0.000 2.286 13 I HA -0.089 4.079 4.170 -0.003 0.000 0.245 13 I C 2.441 178.596 176.117 0.063 0.000 1.104 13 I CA 1.435 62.793 61.300 0.097 0.000 1.397 13 I CB -1.858 36.248 38.000 0.177 0.000 1.072 13 I HN 0.216 nan 8.210 nan 0.000 0.417 14 G N 1.140 109.971 108.800 0.052 0.000 2.446 14 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 14 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 14 G C 1.900 176.756 174.900 -0.073 0.000 1.168 14 G CA 0.447 45.596 45.100 0.081 0.000 0.771 14 G HN 0.325 nan 8.290 nan 0.000 0.551 15 R N -0.249 120.005 120.500 -0.410 0.000 2.073 15 R HA 0.151 4.489 4.340 -0.003 0.000 0.229 15 R C 2.662 178.867 176.300 -0.160 0.000 1.120 15 R CA 0.692 56.425 56.100 -0.612 0.000 0.967 15 R CB -0.473 29.376 30.300 -0.751 0.000 0.862 15 R HN 0.326 nan 8.270 nan 0.000 0.436 16 L N 0.357 121.531 121.223 -0.081 0.000 2.093 16 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 16 L C 2.722 179.616 176.870 0.039 0.000 1.085 16 L CA 1.129 55.969 54.840 0.000 0.000 0.755 16 L CB -0.672 41.395 42.059 0.014 0.000 0.904 16 L HN 0.228 nan 8.230 nan 0.000 0.435 17 A N 0.090 122.939 122.820 0.048 0.000 1.883 17 A HA -0.284 4.035 4.320 -0.003 0.000 0.217 17 A C 2.198 179.826 177.584 0.072 0.000 1.186 17 A CA 1.582 53.645 52.037 0.043 0.000 0.624 17 A CB -0.917 18.112 19.000 0.048 0.000 0.822 17 A HN 0.380 nan 8.150 nan 0.000 0.444 18 F N 0.450 120.410 119.950 0.018 0.000 2.091 18 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 18 F C 2.552 178.350 175.800 -0.005 0.000 1.103 18 F CA 2.253 60.278 58.000 0.042 0.000 1.228 18 F CB -0.131 38.963 39.000 0.156 0.000 0.984 18 F HN 0.126 nan 8.300 nan 0.000 0.477 19 R N -0.495 120.158 120.500 0.256 0.000 2.073 19 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 19 R C 2.346 178.723 176.300 0.128 0.000 1.134 19 R CA 1.259 57.497 56.100 0.230 0.000 0.952 19 R CB -0.465 29.952 30.300 0.194 0.000 0.850 19 R HN 0.072 nan 8.270 nan 0.000 0.433 20 R N 1.440 121.972 120.500 0.053 0.000 2.096 20 R HA -0.093 4.246 4.340 -0.003 0.000 0.240 20 R C 1.985 178.260 176.300 -0.041 0.000 1.139 20 R CA 1.561 57.660 56.100 -0.001 0.000 0.952 20 R CB -0.836 29.446 30.300 -0.030 0.000 0.854 20 R HN 0.269 nan 8.270 nan 0.000 0.436 21 I N 1.039 121.558 120.570 -0.086 0.000 2.567 21 I HA -0.244 3.924 4.170 -0.003 0.000 0.257 21 I C 1.743 177.774 176.117 -0.142 0.000 1.184 21 I CA 0.996 62.208 61.300 -0.146 0.000 1.451 21 I CB -0.128 37.735 38.000 -0.228 0.000 1.089 21 I HN 0.146 nan 8.210 nan 0.000 0.441 22 Q N 0.216 119.964 119.800 -0.087 0.000 2.432 22 Q HA -0.064 4.274 4.340 -0.003 0.000 0.205 22 Q C 1.182 177.179 176.000 -0.005 0.000 0.945 22 Q CA 0.813 56.604 55.803 -0.020 0.000 0.924 22 Q CB 0.140 28.972 28.738 0.157 0.000 1.016 22 Q HN 0.586 nan 8.270 nan 0.000 0.503 23 E N -0.238 119.952 120.200 -0.017 0.000 2.498 23 E HA 0.130 4.478 4.350 -0.003 0.000 0.203 23 E C -0.571 176.000 176.600 -0.047 0.000 1.013 23 E CA -0.089 56.295 56.400 -0.027 0.000 0.927 23 E CB 1.242 30.930 29.700 -0.021 0.000 1.012 23 E HN -0.107 nan 8.360 nan 0.000 0.482 24 V N 1.922 121.799 119.914 -0.061 0.000 2.409 24 V HA 0.125 4.244 4.120 -0.003 0.000 0.291 24 V C -0.017 176.037 176.094 -0.068 0.000 1.020 24 V CA -0.826 61.431 62.300 -0.071 0.000 0.848 24 V CB 1.654 33.422 31.823 -0.091 0.000 0.990 24 V HN 0.114 nan 8.190 nan 0.000 0.430 25 E N 2.935 123.101 120.200 -0.056 0.000 2.392 25 E HA 0.370 4.718 4.350 -0.003 0.000 0.264 25 E C 1.212 177.781 176.600 -0.053 0.000 1.024 25 E CA 1.028 57.399 56.400 -0.049 0.000 0.903 25 E CB 0.956 30.634 29.700 -0.038 0.000 0.963 25 E HN 1.033 nan 8.360 nan 0.000 0.432 26 G N 3.468 112.237 108.800 -0.053 0.000 2.195 26 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.246 26 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.246 26 G C -0.026 174.835 174.900 -0.066 0.000 0.984 26 G CA 0.266 45.334 45.100 -0.053 0.000 0.633 26 G HN 0.438 nan 8.290 nan 0.000 0.525 27 L N 0.076 121.251 121.223 -0.081 0.000 2.386 27 L HA 0.852 5.191 4.340 -0.003 0.000 0.271 27 L C -0.239 176.557 176.870 -0.124 0.000 0.993 27 L CA -0.869 53.911 54.840 -0.100 0.000 0.819 27 L CB 2.261 44.255 42.059 -0.109 0.000 1.294 27 L HN 0.283 nan 8.230 nan 0.000 0.414 28 E N 1.431 121.549 120.200 -0.136 0.000 2.383 28 E HA 0.588 4.937 4.350 -0.003 0.000 0.275 28 E C -1.850 174.636 176.600 -0.189 0.000 0.918 28 E CA -0.654 55.647 56.400 -0.166 0.000 0.764 28 E CB 2.700 32.330 29.700 -0.117 0.000 1.252 28 E HN 0.257 nan 8.360 nan 0.000 0.449 29 V N 4.262 124.016 119.914 -0.266 0.000 2.427 29 V HA 0.204 4.322 4.120 -0.003 0.000 0.286 29 V C 0.970 177.008 176.094 -0.094 0.000 1.034 29 V CA -0.202 61.978 62.300 -0.199 0.000 0.893 29 V CB 1.120 32.758 31.823 -0.308 0.000 0.982 29 V HN 0.726 nan 8.190 nan 0.000 0.452 30 V N 1.476 121.371 119.914 -0.032 0.000 3.455 30 V HA 0.723 4.842 4.120 -0.003 0.000 0.250 30 V C 0.626 176.770 176.094 0.083 0.000 1.230 30 V CA 0.736 63.044 62.300 0.014 0.000 1.105 30 V CB 0.331 32.165 31.823 0.018 0.000 0.850 30 V HN 0.865 nan 8.190 nan 0.000 0.461 31 A N -0.275 122.624 122.820 0.132 0.000 2.498 31 A HA 0.856 5.174 4.320 -0.003 0.000 0.298 31 A C -1.208 176.513 177.584 0.229 0.000 1.075 31 A CA -0.508 51.686 52.037 0.262 0.000 0.714 31 A CB 2.407 21.738 19.000 0.552 0.000 1.299 31 A HN 0.425 nan 8.150 nan 0.000 0.407 32 V N 1.743 121.785 119.914 0.213 0.000 2.638 32 V HA 0.456 4.575 4.120 -0.003 0.000 0.306 32 V C -0.746 175.495 176.094 0.244 0.000 1.052 32 V CA -0.650 61.723 62.300 0.121 0.000 0.885 32 V CB 2.021 33.685 31.823 -0.266 0.000 0.999 32 V HN 0.941 nan 8.190 nan 0.000 0.424 33 N N 2.957 121.841 118.700 0.306 0.000 2.407 33 N HA 0.647 5.386 4.740 -0.003 0.000 0.277 33 N C -1.388 174.268 175.510 0.244 0.000 0.995 33 N CA -0.222 53.009 53.050 0.301 0.000 0.903 33 N CB 1.699 40.380 38.487 0.324 0.000 1.218 33 N HN 0.838 nan 8.380 nan 0.000 0.487 34 D N 1.021 121.537 120.400 0.193 0.000 2.623 34 D HA 0.279 4.917 4.640 -0.003 0.000 0.241 34 D C -1.110 175.270 176.300 0.133 0.000 1.241 34 D CA -0.604 53.510 54.000 0.190 0.000 0.788 34 D CB 1.246 42.182 40.800 0.226 0.000 1.413 34 D HN 0.366 nan 8.370 nan 0.000 0.429 35 L N 1.615 122.910 121.223 0.119 0.000 2.422 35 L HA 0.543 4.881 4.340 -0.003 0.000 0.256 35 L C -0.017 176.892 176.870 0.065 0.000 1.202 35 L CA -0.284 54.603 54.840 0.078 0.000 1.119 35 L CB -0.598 41.496 42.059 0.058 0.000 1.383 35 L HN 0.337 nan 8.230 nan 0.000 0.411 36 T N -0.625 113.959 114.554 0.050 0.000 2.775 36 T HA 0.189 4.538 4.350 -0.003 0.000 0.320 36 T C -1.286 173.410 174.700 -0.006 0.000 1.597 36 T CA -0.718 61.399 62.100 0.028 0.000 1.022 36 T CB 1.986 70.882 68.868 0.047 0.000 1.485 36 T HN 0.654 nan 8.240 nan 0.000 0.494 37 D N 1.793 122.176 120.400 -0.028 0.000 2.361 37 D HA 0.128 4.766 4.640 -0.003 0.000 0.239 37 D C 0.414 176.640 176.300 -0.123 0.000 1.200 37 D CA -0.241 53.720 54.000 -0.064 0.000 0.915 37 D CB 0.594 41.359 40.800 -0.058 0.000 1.170 37 D HN 0.542 nan 8.370 nan 0.000 0.444 38 D N 0.148 120.440 120.400 -0.180 0.000 2.123 38 D HA -0.187 4.451 4.640 -0.003 0.000 0.196 38 D C 1.369 177.445 176.300 -0.373 0.000 0.992 38 D CA 1.310 55.101 54.000 -0.349 0.000 0.833 38 D CB -0.276 40.348 40.800 -0.294 0.000 0.954 38 D HN 0.560 nan 8.370 nan 0.000 0.455 39 D N -0.464 119.815 120.400 -0.202 0.000 2.144 39 D HA -0.143 4.495 4.640 -0.003 0.000 0.199 39 D C 1.960 178.213 176.300 -0.077 0.000 0.984 39 D CA 0.703 54.624 54.000 -0.132 0.000 0.834 39 D CB -0.003 40.749 40.800 -0.080 0.000 0.955 39 D HN -0.020 nan 8.370 nan 0.000 0.465 40 M N -0.366 119.194 119.600 -0.066 0.000 2.132 40 M HA -0.000 4.478 4.480 -0.003 0.000 0.263 40 M C 1.692 178.014 176.300 0.036 0.000 1.065 40 M CA 1.322 56.625 55.300 0.005 0.000 1.122 40 M CB -0.205 32.398 32.600 0.005 0.000 1.365 40 M HN 0.089 nan 8.290 nan 0.000 0.411 41 L N -0.558 120.631 121.223 -0.058 0.000 2.017 41 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 41 L C 2.578 179.420 176.870 -0.047 0.000 1.073 41 L CA 1.266 56.105 54.840 -0.003 0.000 0.745 41 L CB -1.302 40.630 42.059 -0.212 0.000 0.894 41 L HN 0.417 nan 8.230 nan 0.000 0.432 42 A N -0.591 122.019 122.820 -0.349 0.000 1.902 42 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 42 A C 2.114 179.707 177.584 0.015 0.000 1.181 42 A CA 1.922 53.833 52.037 -0.211 0.000 0.623 42 A CB -0.870 17.954 19.000 -0.293 0.000 0.818 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 H N -0.052 119.006 119.070 -0.020 0.000 2.321 43 H HA -0.010 4.545 4.556 -0.003 0.000 0.300 43 H C 1.692 177.089 175.328 0.114 0.000 1.087 43 H CA 2.011 58.111 56.048 0.087 0.000 1.319 43 H CB -0.207 29.608 29.762 0.089 0.000 1.379 43 H HN 0.363 nan 8.280 nan 0.000 0.501 44 L N -0.299 120.990 121.223 0.111 0.000 2.291 44 L HA -0.082 4.256 4.340 -0.003 0.000 0.214 44 L C 2.242 179.069 176.870 -0.073 0.000 1.120 44 L CA 0.453 55.314 54.840 0.035 0.000 0.799 44 L CB -0.255 41.843 42.059 0.066 0.000 0.925 44 L HN 0.322 nan 8.230 nan 0.000 0.446 45 L N 0.082 121.259 121.223 -0.076 0.000 2.072 45 L HA -0.146 4.193 4.340 -0.003 0.000 0.205 45 L C 2.440 179.171 176.870 -0.233 0.000 1.079 45 L CA 1.763 56.477 54.840 -0.209 0.000 0.752 45 L CB -0.447 41.501 42.059 -0.185 0.000 0.906 45 L HN 0.028 nan 8.230 nan 0.000 0.436 46 K N -1.414 118.858 120.400 -0.213 0.000 2.002 46 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 46 K C -0.303 175.997 176.600 -0.500 0.000 1.048 46 K CA 1.332 57.411 56.287 -0.347 0.000 0.930 46 K CB -0.124 32.031 32.500 -0.575 0.000 0.714 46 K HN 0.249 nan 8.250 nan 0.000 0.438 47 Y N 0.237 120.460 120.300 -0.127 0.000 2.360 47 Y HA 0.329 4.877 4.550 -0.003 0.000 0.337 47 Y C -0.581 175.276 175.900 -0.071 0.000 1.039 47 Y CA -1.337 56.696 58.100 -0.110 0.000 1.109 47 Y CB 1.593 39.927 38.460 -0.210 0.000 1.201 47 Y HN -0.045 nan 8.280 nan 0.000 0.458 48 D N 1.135 121.601 120.400 0.111 0.000 2.855 48 D HA 0.176 4.814 4.640 -0.003 0.000 0.241 48 D C 0.200 176.536 176.300 0.060 0.000 1.277 48 D CA -0.167 53.867 54.000 0.057 0.000 0.918 48 D CB 2.213 43.029 40.800 0.027 0.000 1.462 48 D HN 0.607 nan 8.370 nan 0.000 0.559 49 T N 2.825 117.407 114.554 0.047 0.000 2.652 49 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 49 T C 1.858 176.571 174.700 0.022 0.000 1.039 49 T CA 1.191 63.314 62.100 0.038 0.000 1.153 49 T CB 0.100 68.990 68.868 0.037 0.000 0.863 49 T HN 0.432 nan 8.240 nan 0.000 0.428 50 M N 0.607 120.211 119.600 0.006 0.000 2.357 50 M HA 0.175 4.653 4.480 -0.003 0.000 0.266 50 M C 2.043 178.341 176.300 -0.003 0.000 1.095 50 M CA 1.044 56.338 55.300 -0.010 0.000 1.156 50 M CB -0.859 31.720 32.600 -0.036 0.000 1.365 50 M HN 0.127 nan 8.290 nan 0.000 0.447 51 Q N 0.359 120.163 119.800 0.007 0.000 2.392 51 Q HA 0.341 4.679 4.340 -0.003 0.000 0.203 51 Q C 0.846 176.863 176.000 0.029 0.000 0.917 51 Q CA 0.624 56.435 55.803 0.014 0.000 0.939 51 Q CB 0.314 29.062 28.738 0.017 0.000 1.063 51 Q HN 0.583 nan 8.270 nan 0.000 0.516 52 G N 1.575 110.398 108.800 0.038 0.000 2.756 52 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.678 52 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.678 52 G C -0.967 173.972 174.900 0.065 0.000 1.349 52 G CA -0.850 44.280 45.100 0.049 0.000 0.847 52 G HN 0.227 nan 8.290 nan 0.000 0.548 53 R N -0.754 119.784 120.500 0.064 0.000 2.537 53 R HA 0.317 4.655 4.340 -0.003 0.000 0.280 53 R C 0.287 176.613 176.300 0.044 0.000 1.058 53 R CA -0.256 55.868 56.100 0.040 0.000 1.057 53 R CB 0.381 30.706 30.300 0.043 0.000 0.973 53 R HN 0.463 nan 8.270 nan 0.000 0.438 54 F N 3.277 123.147 119.950 -0.132 0.000 2.502 54 F HA 0.014 4.540 4.527 -0.002 0.000 0.371 54 F C 0.448 176.199 175.800 -0.082 0.000 1.083 54 F CA -0.282 57.665 58.000 -0.088 0.000 1.174 54 F CB 0.527 39.473 39.000 -0.090 0.000 1.096 54 F HN 0.468 nan 8.300 nan 0.000 0.545 55 T N 3.285 117.488 114.554 -0.585 0.000 2.749 55 T HA 0.676 5.025 4.350 -0.003 0.000 0.295 55 T C 0.092 174.327 174.700 -0.776 0.000 0.936 55 T CA 0.092 61.901 62.100 -0.484 0.000 1.060 55 T CB 0.663 69.354 68.868 -0.296 0.000 0.904 55 T HN 1.436 nan 8.240 nan 0.000 0.500 56 G N 1.866 110.402 108.800 -0.440 0.000 2.535 56 G HA2 0.054 4.012 3.960 -0.003 0.000 0.662 56 G HA3 0.054 4.012 3.960 -0.003 0.000 0.662 56 G C -1.037 173.844 174.900 -0.032 0.000 1.417 56 G CA -1.160 43.749 45.100 -0.317 0.000 0.866 56 G HN 0.907 nan 8.290 nan 0.000 0.647 57 E N 0.110 120.338 120.200 0.048 0.000 2.217 57 E HA 0.406 4.755 4.350 -0.003 0.000 0.279 57 E C 0.118 176.824 176.600 0.177 0.000 1.068 57 E CA -0.291 56.166 56.400 0.094 0.000 0.882 57 E CB 0.952 30.688 29.700 0.061 0.000 1.039 57 E HN 0.387 nan 8.360 nan 0.000 0.418 58 V N 5.621 125.648 119.914 0.188 0.000 2.384 58 V HA 0.272 4.390 4.120 -0.003 0.000 0.287 58 V C -0.306 175.888 176.094 0.168 0.000 1.020 58 V CA -0.563 61.864 62.300 0.212 0.000 0.850 58 V CB 1.272 33.225 31.823 0.218 0.000 0.987 58 V HN 0.664 nan 8.190 nan 0.000 0.436 59 E N 3.533 123.844 120.200 0.184 0.000 2.314 59 E HA 0.571 4.920 4.350 -0.003 0.000 0.272 59 E C -1.186 175.512 176.600 0.163 0.000 0.884 59 E CA -0.998 55.486 56.400 0.140 0.000 0.753 59 E CB 2.373 32.134 29.700 0.100 0.000 1.213 59 E HN 0.206 nan 8.360 nan 0.000 0.432 60 V N 2.456 122.422 119.914 0.088 0.000 2.836 60 V HA 0.059 4.177 4.120 -0.003 0.000 0.368 60 V C 0.304 176.426 176.094 0.046 0.000 1.452 60 V CA -0.374 61.953 62.300 0.044 0.000 1.586 60 V CB 0.135 31.940 31.823 -0.031 0.000 1.436 60 V HN 0.569 nan 8.190 nan 0.000 0.541 61 V N 1.488 121.440 119.914 0.065 0.000 2.686 61 V HA 0.240 4.358 4.120 -0.003 0.000 0.295 61 V C 0.948 177.062 176.094 0.033 0.000 1.055 61 V CA 0.272 62.598 62.300 0.044 0.000 1.050 61 V CB 0.800 32.650 31.823 0.045 0.000 0.984 61 V HN 0.900 nan 8.190 nan 0.000 0.482 62 D N 4.192 124.605 120.400 0.021 0.000 2.835 62 D HA -0.168 4.470 4.640 -0.003 0.000 0.230 62 D C 0.946 177.250 176.300 0.007 0.000 1.130 62 D CA 1.100 55.108 54.000 0.014 0.000 0.738 62 D CB -1.297 39.513 40.800 0.017 0.000 1.090 62 D HN 1.545 nan 8.370 nan 0.000 0.433 63 G N -0.359 108.442 108.800 0.002 0.000 2.422 63 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.301 63 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.301 63 G C 0.750 175.645 174.900 -0.009 0.000 0.981 63 G CA 1.178 46.271 45.100 -0.012 0.000 0.994 63 G HN 0.799 nan 8.290 nan 0.000 0.514 64 G N -1.579 107.231 108.800 0.016 0.000 3.262 64 G HA2 0.751 4.709 3.960 -0.003 0.000 0.229 64 G HA3 0.751 4.709 3.960 -0.003 0.000 0.229 64 G C -1.308 173.671 174.900 0.132 0.000 1.280 64 G CA -0.867 44.259 45.100 0.044 0.000 0.951 64 G HN 0.724 nan 8.290 nan 0.000 0.589 65 F N 0.898 120.815 119.950 -0.056 0.000 2.653 65 F HA 0.643 5.168 4.527 -0.003 0.000 0.327 65 F C -0.613 175.172 175.800 -0.025 0.000 1.195 65 F CA -1.522 56.443 58.000 -0.057 0.000 0.993 65 F CB 1.543 40.478 39.000 -0.108 0.000 1.259 65 F HN 0.258 nan 8.300 nan 0.000 0.478 66 R N 4.710 125.329 120.500 0.199 0.000 2.575 66 R HA 0.711 5.049 4.340 -0.003 0.000 0.293 66 R C -1.776 174.548 176.300 0.040 0.000 0.983 66 R CA -0.934 55.189 56.100 0.039 0.000 0.887 66 R CB 2.796 33.141 30.300 0.075 0.000 1.184 66 R HN 0.373 nan 8.270 nan 0.000 0.445 67 V N 3.443 123.363 119.914 0.011 0.000 2.407 67 V HA 0.188 4.307 4.120 -0.003 0.000 0.291 67 V C 0.128 176.298 176.094 0.128 0.000 1.018 67 V CA -0.880 61.495 62.300 0.126 0.000 0.842 67 V CB 1.323 33.274 31.823 0.213 0.000 0.996 67 V HN 0.928 nan 8.190 nan 0.000 0.426 68 N N 4.144 122.922 118.700 0.131 0.000 2.714 68 N HA -0.245 4.493 4.740 -0.003 0.000 0.252 68 N C 1.204 176.743 175.510 0.048 0.000 1.014 68 N CA 0.719 53.815 53.050 0.077 0.000 0.735 68 N CB -0.765 37.764 38.487 0.069 0.000 0.924 68 N HN 1.378 nan 8.380 nan 0.000 0.540 69 G N -0.889 107.939 108.800 0.047 0.000 2.304 69 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.252 69 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.252 69 G C 0.054 174.966 174.900 0.020 0.000 1.014 69 G CA 0.814 45.932 45.100 0.030 0.000 0.619 69 G HN 0.469 nan 8.290 nan 0.000 0.525 70 K N 1.514 121.924 120.400 0.017 0.000 2.312 70 K HA 0.416 4.734 4.320 -0.003 0.000 0.287 70 K C 0.238 176.827 176.600 -0.019 0.000 1.062 70 K CA -0.380 55.906 56.287 -0.002 0.000 0.934 70 K CB 1.424 33.918 32.500 -0.009 0.000 1.027 70 K HN 0.386 nan 8.250 nan 0.000 0.478 71 E N 2.460 122.649 120.200 -0.019 0.000 2.384 71 E HA 0.057 4.406 4.350 -0.003 0.000 0.266 71 E C -0.958 175.600 176.600 -0.070 0.000 1.012 71 E CA -0.238 56.141 56.400 -0.034 0.000 0.901 71 E CB 0.856 30.551 29.700 -0.010 0.000 0.967 71 E HN 0.194 nan 8.360 nan 0.000 0.435 72 V N 5.268 125.093 119.914 -0.148 0.000 2.409 72 V HA 0.209 4.328 4.120 -0.003 0.000 0.291 72 V C -0.139 175.898 176.094 -0.096 0.000 1.020 72 V CA -0.735 61.461 62.300 -0.172 0.000 0.848 72 V CB 1.653 33.223 31.823 -0.423 0.000 0.990 72 V HN 0.623 nan 8.190 nan 0.000 0.430 73 K N 2.928 123.299 120.400 -0.048 0.000 2.322 73 K HA 0.437 4.755 4.320 -0.003 0.000 0.283 73 K C 0.212 176.706 176.600 -0.176 0.000 1.042 73 K CA 0.003 56.208 56.287 -0.137 0.000 0.958 73 K CB 0.863 33.284 32.500 -0.131 0.000 0.984 73 K HN 0.864 nan 8.250 nan 0.000 0.473 74 S N 2.601 118.125 115.700 -0.293 0.000 2.482 74 S HA 0.604 5.072 4.470 -0.003 0.000 0.303 74 S C -0.671 173.655 174.600 -0.456 0.000 1.091 74 S CA -0.916 57.163 58.200 -0.202 0.000 1.057 74 S CB 0.636 63.807 63.200 -0.047 0.000 1.031 74 S HN 0.324 nan 8.310 nan 0.000 0.485 75 F N 0.563 120.532 119.950 0.032 0.000 2.594 75 F HA 0.625 5.151 4.527 -0.003 0.000 0.335 75 F C 0.918 176.721 175.800 0.004 0.000 1.058 75 F CA -1.015 56.986 58.000 0.002 0.000 0.981 75 F CB 2.369 41.349 39.000 -0.033 0.000 1.289 75 F HN 0.595 nan 8.300 nan 0.000 0.490 76 S N 0.216 116.026 115.700 0.183 0.000 2.617 76 S HA 0.161 4.629 4.470 -0.003 0.000 0.237 76 S C -0.779 173.868 174.600 0.079 0.000 1.142 76 S CA -0.361 57.900 58.200 0.102 0.000 1.167 76 S CB -0.050 63.182 63.200 0.054 0.000 1.068 76 S HN 0.488 nan 8.310 nan 0.000 0.470 77 E N 3.318 123.565 120.200 0.077 0.000 2.073 77 E HA 0.364 4.712 4.350 -0.003 0.000 0.269 77 E C -1.805 174.799 176.600 0.008 0.000 0.917 77 E CA -2.223 54.181 56.400 0.008 0.000 0.757 77 E CB 1.032 30.686 29.700 -0.076 0.000 1.111 77 E HN 0.044 nan 8.360 nan 0.000 0.410 78 P HA 0.005 nan 4.420 nan 0.000 0.225 78 P C -0.323 176.998 177.300 0.034 0.000 1.156 78 P CA 0.431 63.544 63.100 0.022 0.000 0.787 78 P CB 0.435 32.127 31.700 -0.015 0.000 0.802 79 D N 0.279 120.674 120.400 -0.009 0.000 2.994 79 D HA 0.279 4.917 4.640 -0.003 0.000 0.240 79 D C 1.567 177.823 176.300 -0.073 0.000 1.195 79 D CA 0.024 54.012 54.000 -0.019 0.000 0.957 79 D CB 0.029 40.800 40.800 -0.048 0.000 1.105 79 D HN -0.034 nan 8.370 nan 0.000 0.477 80 A N 1.097 123.872 122.820 -0.075 0.000 1.813 80 A HA -0.414 3.905 4.320 -0.003 0.000 0.282 80 A C 2.286 179.681 177.584 -0.316 0.000 2.939 80 A CA 3.035 54.887 52.037 -0.309 0.000 0.824 80 A CB -1.053 17.530 19.000 -0.695 0.000 0.815 80 A HN 0.507 nan 8.150 nan 0.000 0.565 81 S N -1.452 114.129 115.700 -0.197 0.000 2.453 81 S HA -0.004 4.464 4.470 -0.003 0.000 0.231 81 S C 1.477 175.967 174.600 -0.183 0.000 1.005 81 S CA 1.440 59.547 58.200 -0.155 0.000 0.949 81 S CB -0.143 63.013 63.200 -0.073 0.000 0.774 81 S HN 0.565 nan 8.310 nan 0.000 0.510 82 K N 0.768 121.054 120.400 -0.191 0.000 2.525 82 K HA 0.349 4.667 4.320 -0.003 0.000 0.192 82 K C 0.048 176.453 176.600 -0.324 0.000 1.029 82 K CA -0.078 56.090 56.287 -0.197 0.000 1.029 82 K CB -0.310 32.109 32.500 -0.135 0.000 0.814 82 K HN 0.442 nan 8.250 nan 0.000 0.503 83 L N 1.807 122.720 121.223 -0.517 0.000 2.436 83 L HA 0.153 4.492 4.340 -0.003 0.000 0.265 83 L C -1.580 174.773 176.870 -0.863 0.000 1.168 83 L CA -1.598 52.696 54.840 -0.909 0.000 0.815 83 L CB 0.550 41.711 42.059 -1.496 0.000 1.109 83 L HN -0.032 nan 8.230 nan 0.000 0.462 84 P HA -0.006 nan 4.420 nan 0.000 0.243 84 P C 0.559 177.770 177.300 -0.148 0.000 1.668 84 P CA 0.137 62.977 63.100 -0.434 0.000 0.898 84 P CB -0.233 31.238 31.700 -0.381 0.000 1.637 85 W N 1.769 122.985 121.300 -0.140 0.000 2.363 85 W HA -0.141 4.516 4.660 -0.005 0.000 0.296 85 W C 2.095 178.586 176.519 -0.047 0.000 1.212 85 W CA 0.403 57.697 57.345 -0.084 0.000 1.260 85 W CB -0.432 28.997 29.460 -0.052 0.000 1.131 85 W HN 0.119 nan 8.180 nan 0.000 0.530 86 K N -0.043 120.458 120.400 0.169 0.000 2.439 86 K HA -0.036 4.282 4.320 -0.003 0.000 0.197 86 K C 0.427 177.071 176.600 0.072 0.000 1.041 86 K CA 0.966 57.312 56.287 0.099 0.000 0.970 86 K CB -0.236 32.302 32.500 0.063 0.000 0.773 86 K HN 0.000 nan 8.250 nan 0.000 0.479 87 D N 1.189 121.631 120.400 0.069 0.000 2.233 87 D HA 0.173 4.812 4.640 -0.003 0.000 0.281 87 D C 0.497 176.860 176.300 0.105 0.000 1.175 87 D CA -0.492 53.551 54.000 0.072 0.000 1.034 87 D CB -0.157 40.680 40.800 0.061 0.000 1.133 87 D HN -0.103 nan 8.370 nan 0.000 0.519 88 L N 0.155 121.451 121.223 0.121 0.000 1.204 88 L HA -0.254 4.085 4.340 -0.003 0.000 0.371 88 L C 0.038 176.964 176.870 0.095 0.000 1.004 88 L CA 0.350 55.277 54.840 0.145 0.000 1.196 88 L CB -0.806 41.399 42.059 0.243 0.000 0.067 88 L HN 0.570 nan 8.230 nan 0.000 0.280 89 N N 1.997 120.736 118.700 0.066 0.000 2.955 89 N HA 0.543 5.281 4.740 -0.003 0.000 0.242 89 N C -0.804 174.694 175.510 -0.019 0.000 1.123 89 N CA -0.410 52.652 53.050 0.021 0.000 0.949 89 N CB 0.573 39.069 38.487 0.016 0.000 1.214 89 N HN 0.514 nan 8.380 nan 0.000 0.504 90 I N 0.406 120.945 120.570 -0.051 0.000 2.493 90 I HA 0.254 4.423 4.170 -0.003 0.000 0.298 90 I C 0.959 177.006 176.117 -0.118 0.000 0.998 90 I CA -0.597 60.626 61.300 -0.129 0.000 1.137 90 I CB 1.865 39.707 38.000 -0.262 0.000 1.310 90 I HN 0.222 nan 8.210 nan 0.000 0.445 91 D N 2.767 123.090 120.400 -0.128 0.000 2.338 91 D HA 0.160 4.798 4.640 -0.003 0.000 0.224 91 D C -0.222 175.996 176.300 -0.137 0.000 0.967 91 D CA 1.368 55.301 54.000 -0.111 0.000 0.896 91 D CB 0.967 41.712 40.800 -0.091 0.000 1.028 91 D HN 0.176 nan 8.370 nan 0.000 0.493 92 V N 1.696 121.504 119.914 -0.177 0.000 2.711 92 V HA 0.190 4.308 4.120 -0.003 0.000 0.304 92 V C -0.141 175.777 176.094 -0.293 0.000 1.097 92 V CA -0.876 61.307 62.300 -0.196 0.000 0.906 92 V CB 2.634 34.378 31.823 -0.133 0.000 1.015 92 V HN -0.232 nan 8.190 nan 0.000 0.427 93 V N 5.446 125.124 119.914 -0.394 0.000 2.470 93 V HA 0.224 4.342 4.120 -0.003 0.000 0.276 93 V C 0.314 176.230 176.094 -0.297 0.000 1.040 93 V CA -0.145 61.859 62.300 -0.494 0.000 1.008 93 V CB 1.225 32.585 31.823 -0.772 0.000 0.990 93 V HN 0.649 nan 8.190 nan 0.000 0.477 94 L N 4.558 125.661 121.223 -0.200 0.000 2.325 94 L HA 0.301 4.639 4.340 -0.003 0.000 0.284 94 L C 0.469 177.308 176.870 -0.051 0.000 1.089 94 L CA -0.251 54.538 54.840 -0.085 0.000 0.836 94 L CB 1.044 43.092 42.059 -0.020 0.000 1.184 94 L HN 0.710 nan 8.230 nan 0.000 0.444 95 E N 3.448 123.640 120.200 -0.013 0.000 2.044 95 E HA 0.138 4.486 4.350 -0.003 0.000 0.282 95 E C -0.349 176.354 176.600 0.170 0.000 1.031 95 E CA -0.286 56.167 56.400 0.087 0.000 0.824 95 E CB 0.565 30.347 29.700 0.136 0.000 1.076 95 E HN 0.554 nan 8.360 nan 0.000 0.395 96 C N 3.063 122.486 119.300 0.205 0.000 3.255 96 C HA 0.129 4.587 4.460 -0.003 0.000 0.282 96 C C 1.747 176.875 174.990 0.229 0.000 1.441 96 C CA 0.326 59.468 59.018 0.206 0.000 1.785 96 C CB -1.074 26.780 27.740 0.191 0.000 2.583 96 C HN 0.847 nan 8.230 nan 0.000 0.615 97 T N -2.132 112.607 114.554 0.309 0.000 3.023 97 T HA 0.213 4.562 4.350 -0.003 0.000 0.266 97 T C 1.849 176.661 174.700 0.187 0.000 1.093 97 T CA 1.513 63.832 62.100 0.364 0.000 1.129 97 T CB -0.234 68.992 68.868 0.596 0.000 0.899 97 T HN 0.966 nan 8.240 nan 0.000 0.491 98 G N 0.637 109.506 108.800 0.115 0.000 2.184 98 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.264 98 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.264 98 G C 0.401 175.150 174.900 -0.252 0.000 0.975 98 G CA 0.341 45.381 45.100 -0.101 0.000 0.642 98 G HN 0.568 nan 8.290 nan 0.000 0.536 99 F N -0.819 119.189 119.950 0.096 0.000 2.695 99 F HA 0.467 4.992 4.527 -0.003 0.000 0.303 99 F C 1.080 176.700 175.800 -0.301 0.000 1.091 99 F CA -0.176 57.761 58.000 -0.105 0.000 1.300 99 F CB 0.441 39.331 39.000 -0.183 0.000 1.071 99 F HN 0.224 nan 8.300 nan 0.000 0.578 100 Y N -0.676 119.750 120.300 0.211 0.000 2.629 100 Y HA 0.155 4.706 4.550 0.002 0.000 0.282 100 Y C 0.959 176.937 175.900 0.129 0.000 0.994 100 Y CA -0.775 57.426 58.100 0.168 0.000 1.126 100 Y CB -0.072 38.508 38.460 0.199 0.000 1.187 100 Y HN -0.102 nan 8.280 nan 0.000 0.600 101 T N -2.776 111.880 114.554 0.170 0.000 3.419 101 T HA 0.299 4.648 4.350 -0.003 0.000 0.228 101 T C -0.477 174.284 174.700 0.100 0.000 0.939 101 T CA -0.234 61.942 62.100 0.126 0.000 0.992 101 T CB -0.307 68.602 68.868 0.069 0.000 1.186 101 T HN 0.339 nan 8.240 nan 0.000 0.612 102 D N -0.402 120.074 120.400 0.126 0.000 2.927 102 D HA 0.313 4.952 4.640 -0.003 0.000 0.219 102 D C 0.860 177.229 176.300 0.115 0.000 1.248 102 D CA -0.784 53.275 54.000 0.098 0.000 0.861 102 D CB 1.825 42.672 40.800 0.078 0.000 1.677 102 D HN -0.009 nan 8.370 nan 0.000 0.511 103 K N 2.183 122.637 120.400 0.091 0.000 2.020 103 K HA -0.197 4.121 4.320 -0.003 0.000 0.212 103 K C 0.874 177.531 176.600 0.094 0.000 1.050 103 K CA 2.197 58.537 56.287 0.089 0.000 0.929 103 K CB -0.170 32.371 32.500 0.067 0.000 0.714 103 K HN 0.442 nan 8.250 nan 0.000 0.443 104 D N -0.064 120.385 120.400 0.082 0.000 2.117 104 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 104 D C 1.742 178.105 176.300 0.104 0.000 0.987 104 D CA 1.200 55.247 54.000 0.079 0.000 0.829 104 D CB -0.025 40.811 40.800 0.060 0.000 0.961 104 D HN 0.272 nan 8.370 nan 0.000 0.460 105 K N 0.099 120.576 120.400 0.127 0.000 2.057 105 K HA -0.029 4.289 4.320 -0.003 0.000 0.207 105 K C 1.851 178.623 176.600 0.288 0.000 1.049 105 K CA 1.203 57.601 56.287 0.186 0.000 0.931 105 K CB -0.076 32.527 32.500 0.171 0.000 0.714 105 K HN 0.057 nan 8.250 nan 0.000 0.440 106 A N 0.222 123.197 122.820 0.259 0.000 2.172 106 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 106 A C 1.850 179.542 177.584 0.179 0.000 1.154 106 A CA 1.085 53.276 52.037 0.256 0.000 0.701 106 A CB -0.325 18.815 19.000 0.234 0.000 0.789 106 A HN 0.348 nan 8.150 nan 0.000 0.465 107 Q N -0.406 119.478 119.800 0.140 0.000 2.364 107 Q HA 0.046 4.385 4.340 -0.003 0.000 0.207 107 Q C 1.986 178.037 176.000 0.086 0.000 0.970 107 Q CA 1.132 56.999 55.803 0.106 0.000 0.888 107 Q CB -0.518 28.271 28.738 0.084 0.000 0.951 107 Q HN 0.643 nan 8.270 nan 0.000 0.469 108 A N -0.185 122.669 122.820 0.057 0.000 1.948 108 A HA -0.263 4.056 4.320 -0.003 0.000 0.220 108 A C 1.663 179.227 177.584 -0.032 0.000 1.177 108 A CA 1.794 53.822 52.037 -0.017 0.000 0.636 108 A CB -0.785 18.188 19.000 -0.045 0.000 0.815 108 A HN 0.484 nan 8.150 nan 0.000 0.449 109 H N -0.654 118.466 119.070 0.083 0.000 2.389 109 H HA -0.057 4.497 4.556 -0.003 0.000 0.299 109 H C 2.156 177.629 175.328 0.240 0.000 1.081 109 H CA 1.542 57.724 56.048 0.223 0.000 1.345 109 H CB -0.182 29.674 29.762 0.158 0.000 1.393 109 H HN 0.368 nan 8.280 nan 0.000 0.520 110 I N 1.239 121.951 120.570 0.237 0.000 2.179 110 I HA -0.182 3.986 4.170 -0.003 0.000 0.242 110 I C 2.195 178.387 176.117 0.125 0.000 1.088 110 I CA 0.948 62.338 61.300 0.151 0.000 1.357 110 I CB -0.919 37.140 38.000 0.099 0.000 1.051 110 I HN 0.165 nan 8.210 nan 0.000 0.409 111 E N 0.959 121.215 120.200 0.093 0.000 2.209 111 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 111 E C 2.114 178.745 176.600 0.053 0.000 0.993 111 E CA 1.262 57.696 56.400 0.056 0.000 0.819 111 E CB -0.170 29.549 29.700 0.031 0.000 0.745 111 E HN 0.482 nan 8.360 nan 0.000 0.477 112 A N -0.293 122.578 122.820 0.086 0.000 2.206 112 A HA 0.260 4.578 4.320 -0.003 0.000 0.211 112 A C 1.693 179.360 177.584 0.137 0.000 1.158 112 A CA 1.188 53.253 52.037 0.046 0.000 0.761 112 A CB 0.009 18.980 19.000 -0.049 0.000 0.801 112 A HN 0.298 nan 8.150 nan 0.000 0.473 113 G N -2.498 106.402 108.800 0.166 0.000 2.192 113 G HA2 0.173 4.131 3.960 -0.003 0.000 0.193 113 G HA3 0.173 4.131 3.960 -0.003 0.000 0.193 113 G C 0.522 175.510 174.900 0.146 0.000 0.999 113 G CA 0.211 45.392 45.100 0.136 0.000 0.659 113 G HN 1.375 nan 8.290 nan 0.000 0.503 114 A N 0.254 123.194 122.820 0.200 0.000 2.325 114 A HA 0.715 5.033 4.320 -0.003 0.000 0.260 114 A C 1.409 179.007 177.584 0.023 0.000 1.133 114 A CA 1.218 53.288 52.037 0.053 0.000 0.801 114 A CB 0.325 19.290 19.000 -0.059 0.000 1.092 114 A HN 0.774 nan 8.150 nan 0.000 0.504 115 K N -1.320 119.057 120.400 -0.038 0.000 2.567 115 K HA 0.280 4.599 4.320 -0.003 0.000 0.199 115 K C -0.380 176.200 176.600 -0.033 0.000 1.412 115 K CA 0.225 56.494 56.287 -0.029 0.000 1.020 115 K CB 0.554 33.024 32.500 -0.050 0.000 1.487 115 K HN 0.516 nan 8.250 nan 0.000 0.531 116 K N 1.657 122.016 120.400 -0.069 0.000 2.525 116 K HA 0.460 4.778 4.320 -0.003 0.000 0.254 116 K C -1.499 175.046 176.600 -0.092 0.000 0.934 116 K CA -0.704 55.549 56.287 -0.057 0.000 0.802 116 K CB 3.229 35.694 32.500 -0.058 0.000 1.295 116 K HN -0.157 nan 8.250 nan 0.000 0.433 117 V N 2.942 122.827 119.914 -0.047 0.000 2.540 117 V HA 0.427 4.546 4.120 -0.003 0.000 0.302 117 V C -1.024 175.059 176.094 -0.018 0.000 1.035 117 V CA -0.962 61.301 62.300 -0.061 0.000 0.873 117 V CB 1.687 33.517 31.823 0.013 0.000 0.992 117 V HN 0.574 nan 8.190 nan 0.000 0.428 118 L N 6.362 127.566 121.223 -0.031 0.000 2.319 118 L HA 0.635 4.973 4.340 -0.003 0.000 0.281 118 L C -0.541 176.353 176.870 0.041 0.000 1.005 118 L CA 0.086 54.933 54.840 0.012 0.000 0.828 118 L CB 1.134 43.191 42.059 -0.004 0.000 1.227 118 L HN 0.552 nan 8.230 nan 0.000 0.415 119 I N 4.083 124.703 120.570 0.084 0.000 2.352 119 I HA 0.188 4.356 4.170 -0.003 0.000 0.290 119 I C 0.826 177.037 176.117 0.156 0.000 1.036 119 I CA -0.235 61.140 61.300 0.125 0.000 1.336 119 I CB 1.465 39.547 38.000 0.138 0.000 1.407 119 I HN 0.802 nan 8.210 nan 0.000 0.497 120 S N 5.486 121.296 115.700 0.184 0.000 3.227 120 S HA 0.587 5.055 4.470 -0.003 0.000 0.249 120 S C 0.081 174.857 174.600 0.295 0.000 1.322 120 S CA -0.251 58.127 58.200 0.296 0.000 1.253 120 S CB -0.434 62.940 63.200 0.290 0.000 1.076 120 S HN 0.772 nan 8.310 nan 0.000 0.471 121 A N 0.906 123.858 122.820 0.221 0.000 2.544 121 A HA 0.710 5.029 4.320 -0.003 0.000 0.291 121 A C -3.359 174.284 177.584 0.097 0.000 1.055 121 A CA -1.466 50.632 52.037 0.102 0.000 0.651 121 A CB 0.042 19.078 19.000 0.061 0.000 1.296 121 A HN 0.329 nan 8.150 nan 0.000 0.431 122 P HA 0.475 nan 4.420 nan 0.000 0.269 122 P C -0.487 176.847 177.300 0.057 0.000 1.209 122 P CA 0.387 63.519 63.100 0.053 0.000 0.776 122 P CB 1.049 32.765 31.700 0.026 0.000 0.876 123 A N 1.471 124.328 122.820 0.062 0.000 2.475 123 A HA 0.685 5.003 4.320 -0.003 0.000 0.301 123 A C -0.077 177.539 177.584 0.052 0.000 1.059 123 A CA -0.442 51.633 52.037 0.064 0.000 0.710 123 A CB 0.890 19.941 19.000 0.085 0.000 1.288 123 A HN 0.534 nan 8.150 nan 0.000 0.408 124 T N -0.500 114.083 114.554 0.048 0.000 2.849 124 T HA 0.745 5.094 4.350 -0.003 0.000 0.284 124 T C 0.737 175.464 174.700 0.046 0.000 1.004 124 T CA 0.478 62.602 62.100 0.041 0.000 1.021 124 T CB 1.147 70.035 68.868 0.032 0.000 1.013 124 T HN 2.692 nan 8.240 nan 0.000 0.527 125 G N 1.006 109.829 108.800 0.039 0.000 2.526 125 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.250 125 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.250 125 G C -0.803 174.119 174.900 0.037 0.000 1.289 125 G CA -0.229 44.895 45.100 0.039 0.000 0.947 125 G HN 1.055 nan 8.290 nan 0.000 0.517 126 D N 0.632 121.054 120.400 0.036 0.000 2.558 126 D HA 0.491 5.129 4.640 -0.003 0.000 0.221 126 D C 0.320 176.643 176.300 0.037 0.000 1.143 126 D CA -0.099 53.921 54.000 0.033 0.000 1.010 126 D CB -0.641 40.176 40.800 0.029 0.000 1.068 126 D HN 0.797 nan 8.370 nan 0.000 0.511 127 L N -0.581 120.666 121.223 0.041 0.000 2.359 127 L HA 0.617 4.955 4.340 -0.003 0.000 0.256 127 L C -0.249 176.647 176.870 0.044 0.000 1.026 127 L CA -1.232 53.636 54.840 0.046 0.000 0.828 127 L CB 0.858 42.950 42.059 0.056 0.000 1.406 127 L HN -0.214 nan 8.230 nan 0.000 0.413 128 K N 0.125 120.553 120.400 0.047 0.000 2.298 128 K HA 0.539 4.858 4.320 -0.003 0.000 0.280 128 K C -0.603 176.031 176.600 0.057 0.000 1.032 128 K CA -0.356 55.959 56.287 0.047 0.000 0.958 128 K CB 0.772 33.302 32.500 0.050 0.000 0.978 128 K HN 0.676 nan 8.250 nan 0.000 0.472 129 T N 3.816 118.401 114.554 0.052 0.000 2.749 129 T HA 0.364 4.713 4.350 -0.003 0.000 0.287 129 T C -0.185 174.553 174.700 0.062 0.000 0.970 129 T CA -0.577 61.560 62.100 0.061 0.000 0.980 129 T CB 0.407 69.307 68.868 0.053 0.000 0.924 129 T HN 0.259 nan 8.240 nan 0.000 0.456 130 I N 4.082 124.702 120.570 0.083 0.000 2.418 130 I HA 0.360 4.528 4.170 -0.003 0.000 0.287 130 I C -0.271 175.907 176.117 0.103 0.000 1.008 130 I CA -0.960 60.394 61.300 0.090 0.000 1.104 130 I CB 1.560 39.631 38.000 0.119 0.000 1.264 130 I HN 0.306 nan 8.210 nan 0.000 0.438 131 V N 7.089 127.052 119.914 0.082 0.000 2.328 131 V HA 0.277 4.396 4.120 -0.003 0.000 0.278 131 V C 0.032 176.185 176.094 0.098 0.000 1.021 131 V CA -0.741 61.613 62.300 0.090 0.000 0.838 131 V CB 1.374 33.225 31.823 0.047 0.000 0.999 131 V HN 0.497 nan 8.190 nan 0.000 0.447 132 F N 5.014 124.946 119.950 -0.030 0.000 2.572 132 F HA 0.119 4.644 4.527 -0.004 0.000 0.370 132 F C 1.400 177.167 175.800 -0.055 0.000 1.103 132 F CA 1.131 59.061 58.000 -0.117 0.000 1.286 132 F CB -0.057 38.816 39.000 -0.212 0.000 1.105 132 F HN 0.811 nan 8.300 nan 0.000 0.583 133 N N 1.656 119.956 118.700 -0.668 0.000 2.863 133 N HA -0.249 4.490 4.740 -0.003 0.000 0.245 133 N C 0.465 175.927 175.510 -0.080 0.000 1.001 133 N CA 1.113 54.010 53.050 -0.255 0.000 0.901 133 N CB -0.812 37.623 38.487 -0.087 0.000 1.124 133 N HN 0.714 nan 8.380 nan 0.000 0.582 134 T N -1.125 113.392 114.554 -0.062 0.000 3.058 134 T HA 0.082 4.430 4.350 -0.003 0.000 0.247 134 T C 0.907 175.543 174.700 -0.105 0.000 0.987 134 T CA 0.833 62.884 62.100 -0.082 0.000 1.062 134 T CB 0.182 69.006 68.868 -0.074 0.000 1.048 134 T HN 0.458 nan 8.240 nan 0.000 0.468 135 N N 1.189 119.835 118.700 -0.090 0.000 2.381 135 N HA -0.020 4.719 4.740 -0.003 0.000 0.257 135 N C 0.782 176.207 175.510 -0.143 0.000 1.409 135 N CA -0.220 52.753 53.050 -0.128 0.000 0.836 135 N CB -0.675 37.773 38.487 -0.066 0.000 1.384 135 N HN 0.496 nan 8.380 nan 0.000 0.490 136 H N 0.184 119.078 119.070 -0.292 0.000 2.462 136 H HA 0.042 4.596 4.556 -0.003 0.000 0.292 136 H C 0.460 175.639 175.328 -0.249 0.000 1.049 136 H CA 0.964 56.821 56.048 -0.319 0.000 1.334 136 H CB -0.077 29.304 29.762 -0.636 0.000 1.404 136 H HN 0.208 nan 8.280 nan 0.000 0.544 137 Q N 1.121 120.475 119.800 -0.743 0.000 2.500 137 Q HA -0.046 4.292 4.340 -0.003 0.000 0.213 137 Q C 1.687 177.627 176.000 -0.101 0.000 0.974 137 Q CA 0.909 56.498 55.803 -0.357 0.000 0.918 137 Q CB -0.013 28.487 28.738 -0.396 0.000 0.980 137 Q HN 0.654 nan 8.270 nan 0.000 0.505 138 E N 0.196 120.342 120.200 -0.089 0.000 2.338 138 E HA -0.057 4.291 4.350 -0.003 0.000 0.197 138 E C -0.273 176.356 176.600 0.048 0.000 1.007 138 E CA 0.090 56.480 56.400 -0.016 0.000 0.849 138 E CB 0.069 29.756 29.700 -0.021 0.000 0.774 138 E HN 0.377 nan 8.360 nan 0.000 0.506 139 L N 1.832 123.128 121.223 0.122 0.000 2.360 139 L HA 0.020 4.358 4.340 -0.003 0.000 0.276 139 L C 0.685 177.631 176.870 0.127 0.000 1.121 139 L CA -0.261 54.678 54.840 0.165 0.000 0.845 139 L CB 0.622 42.855 42.059 0.289 0.000 1.143 139 L HN 0.067 nan 8.230 nan 0.000 0.452 140 D N 0.019 120.457 120.400 0.065 0.000 2.441 140 D HA 0.160 4.799 4.640 -0.003 0.000 0.210 140 D C 1.196 177.497 176.300 0.001 0.000 1.102 140 D CA 0.476 54.493 54.000 0.029 0.000 0.840 140 D CB 0.859 41.670 40.800 0.020 0.000 0.990 140 D HN 0.648 nan 8.370 nan 0.000 0.505 141 G N 0.239 109.042 108.800 0.004 0.000 2.195 141 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.224 141 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.224 141 G C 1.145 176.039 174.900 -0.009 0.000 0.990 141 G CA 0.563 45.652 45.100 -0.019 0.000 0.639 141 G HN 0.731 nan 8.290 nan 0.000 0.514 142 S N -0.164 115.538 115.700 0.003 0.000 2.548 142 S HA 0.379 4.847 4.470 -0.003 0.000 0.215 142 S C 0.565 175.172 174.600 0.012 0.000 0.976 142 S CA 0.776 58.979 58.200 0.005 0.000 0.908 142 S CB 0.391 63.595 63.200 0.007 0.000 0.781 142 S HN 0.458 nan 8.310 nan 0.000 0.519 143 E N 2.220 122.431 120.200 0.019 0.000 2.392 143 E HA 0.259 4.607 4.350 -0.003 0.000 0.264 143 E C 1.275 177.887 176.600 0.021 0.000 1.024 143 E CA 0.541 56.957 56.400 0.026 0.000 0.903 143 E CB 0.970 30.693 29.700 0.038 0.000 0.963 143 E HN 0.477 nan 8.360 nan 0.000 0.432 144 T N -1.507 113.061 114.554 0.025 0.000 3.033 144 T HA 0.147 4.495 4.350 -0.003 0.000 0.248 144 T C 0.612 175.330 174.700 0.029 0.000 1.040 144 T CA -0.117 61.996 62.100 0.022 0.000 1.133 144 T CB 0.319 69.204 68.868 0.028 0.000 0.895 144 T HN 0.157 nan 8.240 nan 0.000 0.465 145 V N 1.873 121.812 119.914 0.042 0.000 2.588 145 V HA 0.723 4.842 4.120 -0.003 0.000 0.304 145 V C -0.899 175.229 176.094 0.056 0.000 1.042 145 V CA -0.885 61.447 62.300 0.053 0.000 0.877 145 V CB 1.995 33.861 31.823 0.071 0.000 0.996 145 V HN 0.263 nan 8.190 nan 0.000 0.425 146 V N 2.633 122.582 119.914 0.060 0.000 2.841 146 V HA 0.588 4.706 4.120 -0.003 0.000 0.310 146 V C -0.157 175.984 176.094 0.078 0.000 1.090 146 V CA -0.506 61.835 62.300 0.067 0.000 0.930 146 V CB 2.410 34.275 31.823 0.068 0.000 1.014 146 V HN 0.879 nan 8.190 nan 0.000 0.425 147 S N 2.120 117.871 115.700 0.086 0.000 2.508 147 S HA 0.567 5.036 4.470 -0.003 0.000 0.284 147 S C 0.991 175.660 174.600 0.115 0.000 1.192 147 S CA 0.227 58.488 58.200 0.102 0.000 1.070 147 S CB 1.451 64.709 63.200 0.096 0.000 1.004 147 S HN 1.136 nan 8.310 nan 0.000 0.493 148 G N 2.443 111.330 108.800 0.145 0.000 3.233 148 G HA2 0.512 4.470 3.960 -0.003 0.000 0.227 148 G HA3 0.512 4.470 3.960 -0.003 0.000 0.227 148 G C 0.752 175.806 174.900 0.256 0.000 1.175 148 G CA 0.386 45.578 45.100 0.154 0.000 0.781 148 G HN 1.604 nan 8.290 nan 0.000 0.542 149 A N -0.461 122.489 122.820 0.217 0.000 6.225 149 A HA 0.098 4.416 4.320 -0.003 0.000 0.246 149 A C 0.827 178.542 177.584 0.218 0.000 2.218 149 A CA 0.737 52.888 52.037 0.191 0.000 0.703 149 A CB -1.618 17.480 19.000 0.163 0.000 0.991 149 A HN 1.950 nan 8.150 nan 0.000 0.360 150 S N -1.666 114.091 115.700 0.094 0.000 2.739 150 S HA 0.564 5.032 4.470 -0.003 0.000 0.306 150 S C 1.481 175.999 174.600 -0.136 0.000 1.115 150 S CA 0.245 58.368 58.200 -0.128 0.000 0.985 150 S CB 0.917 64.074 63.200 -0.071 0.000 1.133 150 S HN 2.406 nan 8.310 nan 0.000 0.541 151 C N -0.015 119.093 119.300 -0.320 0.000 2.436 151 C HA -0.024 4.434 4.460 -0.003 0.000 0.277 151 C C 2.587 177.585 174.990 0.013 0.000 1.241 151 C CA 1.385 60.430 59.018 0.045 0.000 1.721 151 C CB -2.328 25.546 27.740 0.224 0.000 2.043 151 C HN 0.900 nan 8.230 nan 0.000 0.472 152 T N 1.513 116.089 114.554 0.036 0.000 2.720 152 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 152 T C 1.844 176.424 174.700 -0.199 0.000 1.037 152 T CA 2.458 64.457 62.100 -0.168 0.000 1.144 152 T CB -0.775 68.143 68.868 0.084 0.000 0.864 152 T HN 0.736 nan 8.240 nan 0.000 0.444 153 T N 2.514 117.024 114.554 -0.072 0.000 2.746 153 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 153 T C 1.974 176.643 174.700 -0.051 0.000 1.039 153 T CA 0.899 62.973 62.100 -0.044 0.000 1.142 153 T CB -0.375 68.499 68.868 0.009 0.000 0.866 153 T HN 0.401 nan 8.240 nan 0.000 0.444 154 N N 1.316 120.015 118.700 -0.002 0.000 2.223 154 N HA -0.109 4.630 4.740 -0.003 0.000 0.185 154 N C 2.237 177.707 175.510 -0.067 0.000 1.016 154 N CA 1.616 54.683 53.050 0.029 0.000 0.863 154 N CB -0.199 38.395 38.487 0.177 0.000 0.983 154 N HN 0.545 nan 8.380 nan 0.000 0.429 155 S N 0.571 116.109 115.700 -0.271 0.000 2.406 155 S HA -0.055 4.413 4.470 -0.003 0.000 0.228 155 S C 1.936 176.428 174.600 -0.181 0.000 1.020 155 S CA 0.371 58.376 58.200 -0.325 0.000 0.965 155 S CB -0.208 62.419 63.200 -0.954 0.000 0.798 155 S HN 0.219 nan 8.310 nan 0.000 0.488 156 L N 1.516 122.631 121.223 -0.181 0.000 2.202 156 L HA 0.489 4.827 4.340 -0.003 0.000 0.205 156 L C 2.570 179.369 176.870 -0.118 0.000 1.083 156 L CA 1.287 56.058 54.840 -0.116 0.000 0.790 156 L CB -1.090 40.912 42.059 -0.094 0.000 0.942 156 L HN 0.280 nan 8.230 nan 0.000 0.452 157 A N 1.192 123.940 122.820 -0.121 0.000 1.883 157 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 157 A C -0.057 177.401 177.584 -0.211 0.000 1.186 157 A CA 1.996 53.958 52.037 -0.125 0.000 0.624 157 A CB -2.200 16.749 19.000 -0.085 0.000 0.822 157 A HN 0.508 nan 8.150 nan 0.000 0.444 158 P HA -0.058 nan 4.420 nan 0.000 0.221 158 P C 1.551 178.443 177.300 -0.680 0.000 1.150 158 P CA 1.207 63.936 63.100 -0.618 0.000 0.800 158 P CB -0.189 30.874 31.700 -1.062 0.000 0.787 159 V N 0.941 120.567 119.914 -0.480 0.000 2.307 159 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 159 V C 2.820 178.863 176.094 -0.084 0.000 1.045 159 V CA 2.222 64.419 62.300 -0.171 0.000 1.024 159 V CB -1.673 30.189 31.823 0.065 0.000 0.651 159 V HN 0.098 nan 8.190 nan 0.000 0.449 160 A N -0.157 122.612 122.820 -0.086 0.000 1.930 160 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 160 A C 2.294 179.851 177.584 -0.045 0.000 1.175 160 A CA 2.059 54.071 52.037 -0.042 0.000 0.627 160 A CB -0.444 18.530 19.000 -0.043 0.000 0.815 160 A HN 0.530 nan 8.150 nan 0.000 0.443 161 K N -0.253 120.093 120.400 -0.090 0.000 2.026 161 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 161 K C 1.753 178.320 176.600 -0.055 0.000 1.048 161 K CA 1.708 57.948 56.287 -0.080 0.000 0.929 161 K CB -0.289 32.143 32.500 -0.113 0.000 0.713 161 K HN 0.201 nan 8.250 nan 0.000 0.439 162 V N 1.596 121.477 119.914 -0.054 0.000 2.295 162 V HA -0.257 3.862 4.120 -0.003 0.000 0.246 162 V C 2.307 178.443 176.094 0.069 0.000 1.049 162 V CA 1.705 64.001 62.300 -0.006 0.000 1.024 162 V CB -0.419 31.420 31.823 0.025 0.000 0.648 162 V HN 0.326 nan 8.190 nan 0.000 0.447 163 L N 0.215 121.509 121.223 0.119 0.000 2.012 163 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 163 L C 2.448 179.428 176.870 0.183 0.000 1.073 163 L CA 2.265 57.248 54.840 0.239 0.000 0.748 163 L CB -0.760 41.378 42.059 0.131 0.000 0.891 163 L HN 0.433 nan 8.230 nan 0.000 0.431 164 N N -0.082 118.660 118.700 0.070 0.000 2.080 164 N HA -0.191 4.548 4.740 -0.003 0.000 0.189 164 N C 1.497 177.003 175.510 -0.007 0.000 1.036 164 N CA 1.505 54.575 53.050 0.033 0.000 0.846 164 N CB -0.010 38.479 38.487 0.004 0.000 1.015 164 N HN 0.150 nan 8.380 nan 0.000 0.423 165 D N -0.103 120.273 120.400 -0.040 0.000 2.123 165 D HA -0.117 4.522 4.640 -0.003 0.000 0.196 165 D C 0.981 177.192 176.300 -0.149 0.000 0.992 165 D CA 1.164 55.115 54.000 -0.082 0.000 0.833 165 D CB -0.292 40.457 40.800 -0.085 0.000 0.954 165 D HN 0.391 nan 8.370 nan 0.000 0.455 166 D N -1.638 118.615 120.400 -0.246 0.000 2.301 166 D HA 0.047 4.685 4.640 -0.003 0.000 0.206 166 D C 1.096 176.953 176.300 -0.739 0.000 0.979 166 D CA 0.438 54.092 54.000 -0.576 0.000 0.874 166 D CB 0.077 40.351 40.800 -0.876 0.000 0.968 166 D HN 0.250 nan 8.370 nan 0.000 0.510 167 F N -0.410 119.529 119.950 -0.018 0.000 2.831 167 F HA 0.381 4.906 4.527 -0.003 0.000 0.334 167 F C 0.965 176.759 175.800 -0.011 0.000 1.071 167 F CA -0.035 57.957 58.000 -0.012 0.000 1.172 167 F CB 0.666 39.661 39.000 -0.008 0.000 1.054 167 F HN -0.123 nan 8.300 nan 0.000 0.572 168 G N 2.406 111.275 108.800 0.114 0.000 3.277 168 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.684 168 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.684 168 G C -1.248 173.703 174.900 0.084 0.000 0.923 168 G CA -0.790 44.353 45.100 0.072 0.000 0.779 168 G HN 0.199 nan 8.290 nan 0.000 0.508 169 L N 4.197 125.452 121.223 0.054 0.000 2.272 169 L HA 0.686 5.025 4.340 -0.003 0.000 0.289 169 L C 0.977 177.863 176.870 0.026 0.000 1.032 169 L CA -0.136 54.730 54.840 0.043 0.000 0.810 169 L CB 1.627 43.706 42.059 0.033 0.000 1.205 169 L HN 0.462 nan 8.230 nan 0.000 0.422 170 V N 3.905 123.833 119.914 0.023 0.000 2.403 170 V HA 0.191 4.309 4.120 -0.003 0.000 0.239 170 V C 0.550 176.650 176.094 0.010 0.000 1.041 170 V CA 1.114 63.423 62.300 0.015 0.000 1.051 170 V CB -0.249 31.583 31.823 0.014 0.000 0.704 170 V HN 0.909 nan 8.190 nan 0.000 0.472 171 E N -1.022 119.183 120.200 0.009 0.000 2.445 171 E HA 0.620 4.969 4.350 -0.003 0.000 0.279 171 E C -0.719 175.884 176.600 0.004 0.000 1.018 171 E CA -0.602 55.801 56.400 0.005 0.000 0.816 171 E CB 2.157 31.859 29.700 0.003 0.000 1.356 171 E HN 0.236 nan 8.360 nan 0.000 0.462 172 G N 0.626 109.427 108.800 0.002 0.000 2.755 172 G HA2 0.505 4.464 3.960 -0.003 0.000 0.297 172 G HA3 0.505 4.464 3.960 -0.003 0.000 0.297 172 G C -1.668 173.232 174.900 -0.000 0.000 1.441 172 G CA -0.829 44.272 45.100 0.001 0.000 0.964 172 G HN 0.336 nan 8.290 nan 0.000 0.540 173 L N 1.923 123.145 121.223 -0.001 0.000 2.346 173 L HA 0.701 5.039 4.340 -0.003 0.000 0.276 173 L C 0.117 176.986 176.870 -0.003 0.000 1.006 173 L CA -0.796 54.043 54.840 -0.002 0.000 0.817 173 L CB 2.253 44.311 42.059 -0.003 0.000 1.272 173 L HN 0.571 nan 8.230 nan 0.000 0.421 174 M N 2.535 122.134 119.600 -0.001 0.000 2.383 174 M HA 0.550 5.029 4.480 -0.003 0.000 0.325 174 M C -1.359 174.944 176.300 0.004 0.000 1.092 174 M CA -0.072 55.228 55.300 -0.000 0.000 0.961 174 M CB 1.989 34.590 32.600 0.002 0.000 1.672 174 M HN 0.510 nan 8.290 nan 0.000 0.438 175 T N 2.345 116.900 114.554 0.002 0.000 2.848 175 T HA 0.349 4.697 4.350 -0.003 0.000 0.285 175 T C -0.742 173.974 174.700 0.026 0.000 0.995 175 T CA -0.452 61.656 62.100 0.013 0.000 0.970 175 T CB 1.608 70.477 68.868 0.002 0.000 0.976 175 T HN 0.700 nan 8.240 nan 0.000 0.441 176 T N 3.201 117.795 114.554 0.068 0.000 2.758 176 T HA 0.542 4.890 4.350 -0.003 0.000 0.285 176 T C -0.332 174.439 174.700 0.119 0.000 0.981 176 T CA -0.627 61.547 62.100 0.124 0.000 0.965 176 T CB -0.250 68.766 68.868 0.247 0.000 0.927 176 T HN 0.339 nan 8.240 nan 0.000 0.448 177 I N 6.700 127.310 120.570 0.066 0.000 2.291 177 I HA 0.309 4.477 4.170 -0.003 0.000 0.292 177 I C 0.460 176.615 176.117 0.063 0.000 1.064 177 I CA -0.284 61.048 61.300 0.055 0.000 1.269 177 I CB 0.284 38.285 38.000 0.003 0.000 1.418 177 I HN 0.549 nan 8.210 nan 0.000 0.485 178 H N 5.653 124.726 119.070 0.004 0.000 2.538 178 H HA 0.686 5.243 4.556 0.003 0.000 0.353 178 H C -0.492 174.819 175.328 -0.029 0.000 1.109 178 H CA -0.896 55.136 56.048 -0.027 0.000 1.192 178 H CB 1.966 31.740 29.762 0.020 0.000 1.555 178 H HN 0.647 nan 8.280 nan 0.000 0.518 179 A N 4.145 126.978 122.820 0.020 0.000 2.507 179 A HA 0.141 4.460 4.320 -0.003 0.000 0.235 179 A C -0.463 177.226 177.584 0.175 0.000 1.070 179 A CA -0.136 51.907 52.037 0.009 0.000 0.768 179 A CB -0.468 18.419 19.000 -0.189 0.000 1.011 179 A HN 0.663 nan 8.150 nan 0.000 0.502 180 Y N 0.458 120.816 120.300 0.096 0.000 2.379 180 Y HA 0.526 5.073 4.550 -0.005 0.000 0.337 180 Y C 0.684 176.619 175.900 0.058 0.000 1.238 180 Y CA -0.348 57.787 58.100 0.059 0.000 1.405 180 Y CB 0.031 38.503 38.460 0.020 0.000 1.310 180 Y HN 0.726 nan 8.280 nan 0.000 0.569 181 T N -1.318 113.361 114.554 0.209 0.000 2.927 181 T HA 0.520 4.869 4.350 -0.003 0.000 0.286 181 T C 1.073 175.868 174.700 0.159 0.000 1.040 181 T CA -0.542 61.632 62.100 0.124 0.000 1.010 181 T CB 1.308 70.212 68.868 0.061 0.000 1.177 181 T HN 0.915 nan 8.240 nan 0.000 0.546 182 G N 0.074 108.941 108.800 0.111 0.000 2.598 182 G HA2 -0.056 3.903 3.960 -0.003 0.000 0.215 182 G HA3 -0.056 3.903 3.960 -0.003 0.000 0.215 182 G C 0.978 175.935 174.900 0.095 0.000 1.131 182 G CA 0.665 45.830 45.100 0.109 0.000 0.785 182 G HN 0.943 nan 8.290 nan 0.000 0.539 183 D N -0.364 120.087 120.400 0.085 0.000 2.340 183 D HA 0.003 4.641 4.640 -0.003 0.000 0.220 183 D C 0.772 177.136 176.300 0.107 0.000 1.039 183 D CA -0.000 54.068 54.000 0.114 0.000 0.866 183 D CB 0.128 40.981 40.800 0.087 0.000 0.913 183 D HN 0.284 nan 8.370 nan 0.000 0.523 184 Q N 0.231 120.046 119.800 0.024 0.000 2.256 184 Q HA 0.275 4.613 4.340 -0.003 0.000 0.232 184 Q C -0.365 175.562 176.000 -0.121 0.000 0.965 184 Q CA -0.624 55.116 55.803 -0.104 0.000 0.908 184 Q CB 1.073 29.790 28.738 -0.035 0.000 1.209 184 Q HN 0.010 nan 8.270 nan 0.000 0.489 185 N N -0.262 118.314 118.700 -0.207 0.000 2.456 185 N HA 0.196 4.935 4.740 -0.003 0.000 0.296 185 N C 0.177 175.609 175.510 -0.131 0.000 1.102 185 N CA -0.122 52.841 53.050 -0.145 0.000 0.924 185 N CB 1.596 39.984 38.487 -0.165 0.000 1.186 185 N HN 0.464 nan 8.380 nan 0.000 0.492 186 T N 0.096 114.595 114.554 -0.092 0.000 2.896 186 T HA 0.023 4.371 4.350 -0.003 0.000 0.263 186 T C 0.392 175.034 174.700 -0.096 0.000 1.050 186 T CA 1.099 63.137 62.100 -0.102 0.000 1.140 186 T CB 0.134 68.966 68.868 -0.059 0.000 0.877 186 T HN 0.332 nan 8.240 nan 0.000 0.457 187 Q N 1.409 121.167 119.800 -0.071 0.000 2.377 187 Q HA 0.279 4.617 4.340 -0.003 0.000 0.271 187 Q C -1.222 174.743 176.000 -0.059 0.000 1.077 187 Q CA -0.664 55.104 55.803 -0.059 0.000 0.820 187 Q CB 1.479 30.194 28.738 -0.038 0.000 1.347 187 Q HN 0.203 nan 8.270 nan 0.000 0.444 188 D N 1.742 122.109 120.400 -0.055 0.000 2.793 188 D HA 0.179 4.818 4.640 -0.003 0.000 0.230 188 D C -0.564 175.717 176.300 -0.031 0.000 1.139 188 D CA 0.974 54.947 54.000 -0.045 0.000 0.838 188 D CB 0.200 40.981 40.800 -0.033 0.000 1.149 188 D HN 0.572 nan 8.370 nan 0.000 0.526 189 A N 3.778 126.582 122.820 -0.027 0.000 2.599 189 A HA 0.537 4.855 4.320 -0.003 0.000 0.294 189 A C -2.868 174.726 177.584 0.017 0.000 1.055 189 A CA -1.365 50.670 52.037 -0.005 0.000 0.683 189 A CB 1.196 20.194 19.000 -0.003 0.000 1.278 189 A HN 0.207 nan 8.150 nan 0.000 0.412 190 P HA 0.186 nan 4.420 nan 0.000 0.261 190 P C -0.821 176.553 177.300 0.123 0.000 1.183 190 P CA 0.684 63.822 63.100 0.064 0.000 0.761 190 P CB 0.136 31.864 31.700 0.047 0.000 0.785 191 H N 3.705 122.779 119.070 0.006 0.000 2.604 191 H HA 0.330 4.885 4.556 -0.002 0.000 0.306 191 H C 0.027 175.364 175.328 0.015 0.000 1.075 191 H CA -0.476 55.578 56.048 0.009 0.000 1.357 191 H CB 0.404 30.168 29.762 0.003 0.000 1.426 191 H HN 0.157 nan 8.280 nan 0.000 0.470 192 R N 4.156 124.650 120.500 -0.010 0.000 2.220 192 R HA 0.211 4.550 4.340 -0.003 0.000 0.340 192 R C 0.055 176.206 176.300 -0.248 0.000 1.076 192 R CA -0.098 55.954 56.100 -0.079 0.000 0.920 192 R CB 0.263 30.562 30.300 -0.002 0.000 1.062 192 R HN 0.750 nan 8.270 nan 0.000 0.469 193 K N 1.557 121.824 120.400 -0.221 0.000 3.119 193 K HA -0.092 4.226 4.320 -0.003 0.000 0.240 193 K C 0.226 176.672 176.600 -0.256 0.000 1.263 193 K CA 0.392 56.507 56.287 -0.286 0.000 0.730 193 K CB -1.346 30.892 32.500 -0.436 0.000 1.820 193 K HN 1.019 nan 8.250 nan 0.000 0.550 194 G N 2.131 110.868 108.800 -0.105 0.000 2.617 194 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.245 194 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.245 194 G C 0.132 175.055 174.900 0.038 0.000 0.699 194 G CA 0.510 45.609 45.100 -0.002 0.000 1.883 194 G HN 0.416 nan 8.290 nan 0.000 0.565 195 D N 0.170 120.628 120.400 0.097 0.000 2.352 195 D HA 0.131 4.769 4.640 -0.003 0.000 0.245 195 D C 1.366 177.732 176.300 0.110 0.000 1.224 195 D CA -0.315 53.756 54.000 0.119 0.000 0.879 195 D CB 0.607 41.522 40.800 0.191 0.000 1.057 195 D HN 0.226 nan 8.370 nan 0.000 0.491 196 K N 2.321 122.755 120.400 0.057 0.000 2.360 196 K HA -0.131 4.188 4.320 -0.003 0.000 0.201 196 K C 1.763 178.373 176.600 0.017 0.000 1.046 196 K CA 1.105 57.414 56.287 0.035 0.000 0.940 196 K CB 0.429 32.942 32.500 0.021 0.000 0.748 196 K HN 0.342 nan 8.250 nan 0.000 0.465 197 R N -0.451 120.060 120.500 0.018 0.000 2.123 197 R HA 0.148 4.486 4.340 -0.003 0.000 0.209 197 R C 1.977 178.258 176.300 -0.031 0.000 1.078 197 R CA 0.224 56.322 56.100 -0.004 0.000 1.028 197 R CB 0.076 30.376 30.300 0.001 0.000 0.939 197 R HN 0.016 nan 8.270 nan 0.000 0.463 198 R N 0.766 121.255 120.500 -0.019 0.000 2.285 198 R HA 0.039 4.377 4.340 -0.003 0.000 0.213 198 R C 1.821 177.921 176.300 -0.333 0.000 1.068 198 R CA 0.796 56.827 56.100 -0.115 0.000 1.004 198 R CB -0.029 30.265 30.300 -0.011 0.000 0.873 198 R HN 0.158 nan 8.270 nan 0.000 0.467 199 A N 1.053 123.763 122.820 -0.182 0.000 2.119 199 A HA -0.038 4.281 4.320 -0.003 0.000 0.217 199 A C 0.669 178.169 177.584 -0.140 0.000 1.153 199 A CA 0.643 52.579 52.037 -0.168 0.000 0.692 199 A CB 0.030 19.028 19.000 -0.004 0.000 0.799 199 A HN 0.019 nan 8.150 nan 0.000 0.458 200 R N -0.435 119.993 120.500 -0.120 0.000 2.500 200 R HA 0.508 4.846 4.340 -0.003 0.000 0.277 200 R C 0.221 176.451 176.300 -0.117 0.000 1.026 200 R CA 0.047 56.092 56.100 -0.092 0.000 1.058 200 R CB 0.113 30.376 30.300 -0.063 0.000 1.078 200 R HN 0.187 nan 8.270 nan 0.000 0.509 201 A N 1.789 124.547 122.820 -0.103 0.000 2.540 201 A HA 0.116 4.434 4.320 -0.003 0.000 0.268 201 A C 1.454 178.937 177.584 -0.170 0.000 1.061 201 A CA 0.811 52.773 52.037 -0.126 0.000 0.821 201 A CB -0.327 18.613 19.000 -0.099 0.000 0.970 201 A HN 0.850 nan 8.150 nan 0.000 0.524 202 A N 3.287 125.957 122.820 -0.249 0.000 1.940 202 A HA 0.124 4.442 4.320 -0.003 0.000 0.219 202 A C 2.094 179.397 177.584 -0.469 0.000 1.176 202 A CA 1.947 53.772 52.037 -0.352 0.000 0.631 202 A CB -0.421 18.286 19.000 -0.489 0.000 0.814 202 A HN 1.795 nan 8.150 nan 0.000 0.446 203 A N -1.182 121.333 122.820 -0.508 0.000 2.337 203 A HA 0.272 4.591 4.320 -0.003 0.000 0.227 203 A C 1.038 178.539 177.584 -0.138 0.000 1.259 203 A CA 0.441 52.257 52.037 -0.369 0.000 0.870 203 A CB 0.014 18.820 19.000 -0.324 0.000 0.927 203 A HN 0.352 nan 8.150 nan 0.000 0.497 204 E N -0.419 119.711 120.200 -0.118 0.000 2.676 204 E HA 0.159 4.508 4.350 -0.003 0.000 0.222 204 E C -0.945 175.631 176.600 -0.040 0.000 0.968 204 E CA 0.006 56.370 56.400 -0.061 0.000 1.090 204 E CB 0.149 29.812 29.700 -0.060 0.000 1.066 204 E HN 0.664 nan 8.360 nan 0.000 0.496 205 N N 0.082 118.759 118.700 -0.038 0.000 2.329 205 N HA 0.430 5.169 4.740 -0.003 0.000 0.282 205 N C -0.982 174.529 175.510 0.001 0.000 1.198 205 N CA -0.590 52.447 53.050 -0.021 0.000 0.790 205 N CB 2.282 40.749 38.487 -0.033 0.000 1.579 205 N HN -0.150 nan 8.380 nan 0.000 0.475 206 I N 1.935 122.510 120.570 0.008 0.000 2.352 206 I HA 0.317 4.486 4.170 -0.003 0.000 0.290 206 I C -0.506 175.617 176.117 0.010 0.000 1.036 206 I CA -0.088 61.223 61.300 0.018 0.000 1.336 206 I CB 0.397 38.408 38.000 0.018 0.000 1.407 206 I HN 0.304 nan 8.210 nan 0.000 0.497 207 I N 8.829 129.408 120.570 0.015 0.000 2.382 207 I HA 0.330 4.499 4.170 -0.003 0.000 0.285 207 I C -2.363 173.761 176.117 0.011 0.000 1.007 207 I CA -2.055 59.248 61.300 0.006 0.000 1.142 207 I CB 1.562 39.559 38.000 -0.004 0.000 1.289 207 I HN 0.234 nan 8.210 nan 0.000 0.453 208 P HA 0.198 nan 4.420 nan 0.000 0.271 208 P C -1.031 176.272 177.300 0.005 0.000 1.218 208 P CA -0.215 62.890 63.100 0.008 0.000 0.780 208 P CB 0.573 32.277 31.700 0.007 0.000 0.901 209 N N -0.024 118.678 118.700 0.003 0.000 2.636 209 N HA 0.254 4.993 4.740 -0.003 0.000 0.261 209 N C -1.455 174.052 175.510 -0.005 0.000 1.195 209 N CA -0.405 52.642 53.050 -0.004 0.000 0.902 209 N CB 1.169 39.645 38.487 -0.018 0.000 1.627 209 N HN 0.082 nan 8.380 nan 0.000 0.491 210 S N 0.520 116.216 115.700 -0.007 0.000 2.580 210 S HA 0.515 4.983 4.470 -0.003 0.000 0.274 210 S C -0.285 174.306 174.600 -0.014 0.000 1.329 210 S CA -0.151 58.045 58.200 -0.006 0.000 1.036 210 S CB 1.034 64.231 63.200 -0.005 0.000 0.919 210 S HN 0.490 nan 8.310 nan 0.000 0.515 211 T N 0.478 115.028 114.554 -0.007 0.000 2.909 211 T HA 0.559 4.908 4.350 -0.003 0.000 0.299 211 T C 0.914 175.613 174.700 -0.002 0.000 1.073 211 T CA -0.374 61.721 62.100 -0.008 0.000 0.999 211 T CB 1.223 70.094 68.868 0.005 0.000 1.098 211 T HN 0.592 nan 8.240 nan 0.000 0.477 212 G N 1.378 110.176 108.800 -0.004 0.000 2.985 212 G HA2 0.329 4.287 3.960 -0.003 0.000 0.209 212 G HA3 0.329 4.287 3.960 -0.003 0.000 0.209 212 G C 1.534 176.435 174.900 0.001 0.000 1.165 212 G CA 0.677 45.777 45.100 -0.000 0.000 0.776 212 G HN 0.940 nan 8.290 nan 0.000 0.541 213 A N 1.350 124.171 122.820 0.002 0.000 1.883 213 A HA 0.162 4.480 4.320 -0.003 0.000 0.217 213 A C 2.761 180.342 177.584 -0.006 0.000 1.186 213 A CA 2.316 54.352 52.037 -0.002 0.000 0.624 213 A CB -0.701 18.296 19.000 -0.006 0.000 0.822 213 A HN 0.653 nan 8.150 nan 0.000 0.444 214 A N -0.518 122.300 122.820 -0.003 0.000 1.872 214 A HA -0.087 4.231 4.320 -0.003 0.000 0.214 214 A C 2.099 179.682 177.584 -0.003 0.000 1.187 214 A CA 1.793 53.828 52.037 -0.005 0.000 0.614 214 A CB -0.428 18.571 19.000 -0.002 0.000 0.826 214 A HN 0.491 nan 8.150 nan 0.000 0.442 215 K N -0.277 120.123 120.400 -0.000 0.000 2.147 215 K HA -0.003 4.316 4.320 -0.003 0.000 0.205 215 K C 1.505 178.105 176.600 0.001 0.000 1.049 215 K CA 1.198 57.486 56.287 0.001 0.000 0.936 215 K CB -0.195 32.306 32.500 0.002 0.000 0.722 215 K HN 0.415 nan 8.250 nan 0.000 0.446 216 A N 0.202 123.023 122.820 0.002 0.000 2.460 216 A HA 0.121 4.440 4.320 -0.003 0.000 0.258 216 A C 1.442 179.028 177.584 0.003 0.000 1.300 216 A CA -0.161 51.879 52.037 0.005 0.000 0.913 216 A CB -0.193 18.812 19.000 0.009 0.000 1.031 216 A HN 0.186 nan 8.150 nan 0.000 0.512 217 I N 0.023 120.592 120.570 -0.003 0.000 2.546 217 I HA -0.043 4.126 4.170 -0.003 0.000 0.255 217 I C 2.185 178.297 176.117 -0.008 0.000 1.163 217 I CA 1.444 62.739 61.300 -0.008 0.000 1.457 217 I CB -0.296 37.695 38.000 -0.014 0.000 1.092 217 I HN 0.276 nan 8.210 nan 0.000 0.434 218 G N 0.110 108.907 108.800 -0.005 0.000 2.501 218 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 218 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 218 G C 1.713 176.611 174.900 -0.003 0.000 1.114 218 G CA 0.503 45.599 45.100 -0.006 0.000 0.757 218 G HN 0.378 nan 8.290 nan 0.000 0.559 219 K N -0.298 120.103 120.400 0.002 0.000 2.217 219 K HA 0.063 4.382 4.320 -0.003 0.000 0.202 219 K C 2.268 178.871 176.600 0.005 0.000 1.051 219 K CA 0.718 57.009 56.287 0.007 0.000 0.952 219 K CB 0.107 32.617 32.500 0.016 0.000 0.736 219 K HN 0.292 nan 8.250 nan 0.000 0.453 220 V N 0.936 120.850 119.914 -0.001 0.000 2.672 220 V HA 0.058 4.176 4.120 -0.003 0.000 0.242 220 V C 0.987 177.067 176.094 -0.023 0.000 1.059 220 V CA 0.705 63.001 62.300 -0.008 0.000 1.081 220 V CB 0.205 32.025 31.823 -0.006 0.000 0.752 220 V HN 0.137 nan 8.190 nan 0.000 0.472 221 I N 1.076 121.631 120.570 -0.024 0.000 2.502 221 I HA 0.266 4.434 4.170 -0.003 0.000 0.276 221 I C -2.053 174.050 176.117 -0.023 0.000 1.057 221 I CA -1.571 59.711 61.300 -0.031 0.000 1.163 221 I CB 1.781 39.759 38.000 -0.037 0.000 1.288 221 I HN 0.077 nan 8.210 nan 0.000 0.479 222 P HA -0.193 nan 4.420 nan 0.000 0.218 222 P C 1.314 178.605 177.300 -0.015 0.000 1.148 222 P CA 1.163 64.254 63.100 -0.015 0.000 0.822 222 P CB 0.126 31.816 31.700 -0.016 0.000 0.784 223 E N 0.593 120.781 120.200 -0.019 0.000 2.478 223 E HA -0.109 4.239 4.350 -0.003 0.000 0.198 223 E C 1.376 177.969 176.600 -0.012 0.000 1.046 223 E CA 0.839 57.229 56.400 -0.016 0.000 0.870 223 E CB -0.770 28.919 29.700 -0.020 0.000 0.818 223 E HN 0.425 nan 8.360 nan 0.000 0.527 224 I N -1.655 118.907 120.570 -0.012 0.000 3.936 224 I HA 0.321 4.489 4.170 -0.003 0.000 0.330 224 I C -0.091 176.022 176.117 -0.007 0.000 1.509 224 I CA -0.852 60.443 61.300 -0.008 0.000 1.126 224 I CB 0.192 38.187 38.000 -0.008 0.000 1.115 224 I HN -0.339 nan 8.210 nan 0.000 0.424 225 D N 2.737 123.133 120.400 -0.007 0.000 2.583 225 D HA 0.196 4.834 4.640 -0.003 0.000 0.232 225 D C 1.575 177.873 176.300 -0.002 0.000 1.128 225 D CA 2.165 56.163 54.000 -0.004 0.000 0.859 225 D CB 0.763 41.561 40.800 -0.004 0.000 1.169 225 D HN 0.606 nan 8.370 nan 0.000 0.481 226 G N 3.645 112.444 108.800 -0.001 0.000 2.184 226 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.264 226 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.264 226 G C 1.109 176.009 174.900 -0.000 0.000 0.975 226 G CA 0.682 45.781 45.100 -0.000 0.000 0.642 226 G HN 0.591 nan 8.290 nan 0.000 0.536 227 K N -0.689 119.711 120.400 -0.001 0.000 2.379 227 K HA 0.412 4.731 4.320 -0.003 0.000 0.194 227 K C 0.790 177.391 176.600 0.001 0.000 1.031 227 K CA 0.278 56.565 56.287 0.001 0.000 1.037 227 K CB 0.346 32.847 32.500 0.001 0.000 0.824 227 K HN 0.390 nan 8.250 nan 0.000 0.516 228 L N 0.504 121.727 121.223 -0.001 0.000 2.370 228 L HA 0.428 4.766 4.340 -0.003 0.000 0.266 228 L C -0.781 176.088 176.870 -0.001 0.000 1.002 228 L CA -0.889 53.950 54.840 -0.001 0.000 0.818 228 L CB 1.848 43.905 42.059 -0.004 0.000 1.325 228 L HN -0.092 nan 8.230 nan 0.000 0.418 229 D N -0.172 120.228 120.400 -0.000 0.000 2.643 229 D HA 0.816 5.454 4.640 -0.003 0.000 0.283 229 D C -0.652 175.649 176.300 0.002 0.000 1.242 229 D CA 0.286 54.286 54.000 0.001 0.000 0.863 229 D CB 2.927 43.728 40.800 0.001 0.000 1.382 229 D HN 0.729 nan 8.370 nan 0.000 0.444 230 G N -1.468 107.334 108.800 0.003 0.000 2.345 230 G HA2 0.534 4.493 3.960 -0.003 0.000 0.285 230 G HA3 0.534 4.493 3.960 -0.003 0.000 0.285 230 G C -0.721 174.184 174.900 0.009 0.000 1.297 230 G CA 0.165 45.269 45.100 0.006 0.000 0.875 230 G HN 0.803 nan 8.290 nan 0.000 0.506 231 G N -1.605 107.204 108.800 0.014 0.000 2.846 231 G HA2 1.016 4.974 3.960 -0.003 0.000 0.299 231 G HA3 1.016 4.974 3.960 -0.003 0.000 0.299 231 G C -0.858 174.059 174.900 0.030 0.000 1.242 231 G CA 0.630 45.740 45.100 0.016 0.000 0.800 231 G HN 2.150 nan 8.290 nan 0.000 0.538 232 A N -0.962 121.875 122.820 0.028 0.000 2.515 232 A HA 0.819 5.138 4.320 -0.003 0.000 0.296 232 A C -1.400 176.207 177.584 0.038 0.000 1.094 232 A CA -0.536 51.530 52.037 0.047 0.000 0.718 232 A CB 2.115 21.136 19.000 0.035 0.000 1.307 232 A HN 0.385 nan 8.150 nan 0.000 0.408 233 Q N 1.584 121.418 119.800 0.057 0.000 2.309 233 Q HA 0.359 4.698 4.340 -0.003 0.000 0.270 233 Q C -1.030 175.015 176.000 0.076 0.000 1.023 233 Q CA -0.638 55.194 55.803 0.049 0.000 0.758 233 Q CB 2.057 30.819 28.738 0.040 0.000 1.247 233 Q HN 0.653 nan 8.270 nan 0.000 0.455 234 R N 1.360 121.898 120.500 0.064 0.000 2.265 234 R HA 0.465 4.803 4.340 -0.003 0.000 0.314 234 R C 0.317 176.682 176.300 0.108 0.000 1.053 234 R CA -0.265 55.894 56.100 0.098 0.000 0.931 234 R CB 0.703 31.045 30.300 0.070 0.000 1.024 234 R HN 0.505 nan 8.270 nan 0.000 0.457 235 V N 0.367 120.367 119.914 0.144 0.000 3.126 235 V HA 0.596 4.715 4.120 -0.003 0.000 0.314 235 V C -2.464 173.765 176.094 0.225 0.000 1.138 235 V CA -2.667 59.713 62.300 0.133 0.000 1.034 235 V CB 2.558 34.435 31.823 0.091 0.000 1.075 235 V HN 0.428 nan 8.190 nan 0.000 0.442 236 P HA 0.243 nan 4.420 nan 0.000 0.225 236 P C -0.383 177.080 177.300 0.272 0.000 1.768 236 P CA 0.252 63.526 63.100 0.290 0.000 0.943 236 P CB -0.358 31.416 31.700 0.124 0.000 1.936 237 V N -2.960 117.063 119.914 0.180 0.000 2.628 237 V HA 0.769 4.887 4.120 -0.003 0.000 0.306 237 V C 1.094 176.982 176.094 -0.344 0.000 1.045 237 V CA -0.797 61.503 62.300 0.000 0.000 0.905 237 V CB 1.651 33.459 31.823 -0.025 0.000 0.997 237 V HN 0.021 nan 8.190 nan 0.000 0.436 238 A N 2.648 125.231 122.820 -0.396 0.000 2.016 238 A HA 0.381 4.700 4.320 -0.003 0.000 0.217 238 A C 1.170 178.486 177.584 -0.448 0.000 1.162 238 A CA 1.508 53.132 52.037 -0.689 0.000 0.662 238 A CB -0.128 18.704 19.000 -0.280 0.000 0.812 238 A HN 1.177 nan 8.150 nan 0.000 0.450 239 T N -2.630 111.763 114.554 -0.268 0.000 2.786 239 T HA 0.534 4.882 4.350 -0.003 0.000 0.316 239 T C -0.771 173.827 174.700 -0.171 0.000 1.503 239 T CA 0.663 62.641 62.100 -0.204 0.000 1.019 239 T CB 1.238 70.022 68.868 -0.140 0.000 1.415 239 T HN 1.921 nan 8.240 nan 0.000 0.496 240 G N 1.838 110.515 108.800 -0.205 0.000 3.225 240 G HA2 0.298 4.256 3.960 -0.003 0.000 0.686 240 G HA3 0.298 4.256 3.960 -0.003 0.000 0.686 240 G C -0.710 174.050 174.900 -0.234 0.000 1.105 240 G CA -0.149 44.844 45.100 -0.179 0.000 0.831 240 G HN 0.956 nan 8.290 nan 0.000 0.578 241 S N 0.124 115.609 115.700 -0.358 0.000 2.618 241 S HA 0.859 5.328 4.470 -0.003 0.000 0.277 241 S C -0.967 173.504 174.600 -0.215 0.000 1.138 241 S CA -0.777 57.121 58.200 -0.502 0.000 0.844 241 S CB 2.174 64.608 63.200 -1.276 0.000 1.127 241 S HN 1.662 nan 8.310 nan 0.000 0.474 242 L N 1.284 122.434 121.223 -0.121 0.000 2.431 242 L HA 0.715 5.053 4.340 -0.003 0.000 0.266 242 L C -1.067 175.820 176.870 0.028 0.000 0.978 242 L CA 0.169 54.910 54.840 -0.166 0.000 0.822 242 L CB 2.216 43.934 42.059 -0.568 0.000 1.310 242 L HN 0.677 nan 8.230 nan 0.000 0.409 243 T N 3.605 118.183 114.554 0.040 0.000 2.788 243 T HA 0.433 4.781 4.350 -0.003 0.000 0.296 243 T C -0.694 173.960 174.700 -0.076 0.000 1.009 243 T CA -0.414 61.700 62.100 0.025 0.000 0.949 243 T CB 0.668 69.544 68.868 0.013 0.000 0.946 243 T HN 0.561 nan 8.240 nan 0.000 0.453 244 E N 2.203 122.359 120.200 -0.072 0.000 2.216 244 E HA 0.514 4.862 4.350 -0.003 0.000 0.279 244 E C -0.985 175.594 176.600 -0.035 0.000 0.997 244 E CA -0.864 55.489 56.400 -0.079 0.000 0.817 244 E CB 1.640 31.291 29.700 -0.082 0.000 1.096 244 E HN 0.218 nan 8.360 nan 0.000 0.393 245 L N 2.290 123.500 121.223 -0.022 0.000 2.406 245 L HA 0.344 4.682 4.340 -0.003 0.000 0.272 245 L C -1.082 175.787 176.870 -0.001 0.000 0.980 245 L CA -0.169 54.669 54.840 -0.002 0.000 0.831 245 L CB 2.143 44.213 42.059 0.018 0.000 1.253 245 L HN 0.387 nan 8.230 nan 0.000 0.406 246 T N 4.861 119.412 114.554 -0.005 0.000 2.772 246 T HA 0.671 5.019 4.350 -0.003 0.000 0.288 246 T C -0.544 174.153 174.700 -0.005 0.000 0.994 246 T CA -0.460 61.635 62.100 -0.008 0.000 0.951 246 T CB 1.090 69.951 68.868 -0.012 0.000 0.933 246 T HN 0.515 nan 8.240 nan 0.000 0.447 247 V N 0.918 120.828 119.914 -0.007 0.000 2.823 247 V HA 0.821 4.939 4.120 -0.003 0.000 0.312 247 V C -0.380 175.707 176.094 -0.010 0.000 1.072 247 V CA -1.065 61.231 62.300 -0.005 0.000 0.937 247 V CB 1.797 33.620 31.823 0.001 0.000 1.013 247 V HN 0.544 nan 8.190 nan 0.000 0.430 248 V N 5.007 124.919 119.914 -0.004 0.000 2.432 248 V HA 0.477 4.595 4.120 -0.003 0.000 0.275 248 V C 0.153 176.250 176.094 0.005 0.000 1.043 248 V CA -0.203 62.095 62.300 -0.003 0.000 0.925 248 V CB 0.936 32.760 31.823 0.001 0.000 0.985 248 V HN 0.776 nan 8.190 nan 0.000 0.466 249 L N 3.298 124.524 121.223 0.005 0.000 2.332 249 L HA 0.505 4.843 4.340 -0.003 0.000 0.269 249 L C 1.240 178.134 176.870 0.040 0.000 1.016 249 L CA -0.531 54.327 54.840 0.030 0.000 0.809 249 L CB 1.780 43.854 42.059 0.025 0.000 1.280 249 L HN 0.569 nan 8.230 nan 0.000 0.447 250 E N 0.155 120.391 120.200 0.061 0.000 2.107 250 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 250 E C 0.624 177.259 176.600 0.059 0.000 0.982 250 E CA 0.848 57.278 56.400 0.050 0.000 0.809 250 E CB 0.224 29.952 29.700 0.046 0.000 0.756 250 E HN 0.314 nan 8.360 nan 0.000 0.459 251 K N 1.485 121.943 120.400 0.096 0.000 3.277 251 K HA -0.020 4.298 4.320 -0.003 0.000 0.280 251 K C 0.557 177.205 176.600 0.080 0.000 1.182 251 K CA -0.147 56.206 56.287 0.109 0.000 1.219 251 K CB 0.092 32.720 32.500 0.212 0.000 1.373 251 K HN 0.037 nan 8.250 nan 0.000 0.392 252 Q N 0.236 120.063 119.800 0.045 0.000 2.352 252 Q HA -0.261 4.078 4.340 -0.003 0.000 0.218 252 Q C 0.038 176.049 176.000 0.017 0.000 1.037 252 Q CA 1.796 57.614 55.803 0.024 0.000 1.003 252 Q CB -0.267 28.482 28.738 0.018 0.000 1.016 252 Q HN 0.451 nan 8.270 nan 0.000 0.421 253 D N -0.702 119.717 120.400 0.031 0.000 2.587 253 D HA 0.171 4.809 4.640 -0.003 0.000 0.233 253 D C -0.548 175.762 176.300 0.017 0.000 1.213 253 D CA -0.142 53.871 54.000 0.021 0.000 0.827 253 D CB 0.395 41.211 40.800 0.026 0.000 1.006 253 D HN -0.096 nan 8.370 nan 0.000 0.490 254 V N 1.023 120.931 119.914 -0.011 0.000 2.811 254 V HA 0.274 4.392 4.120 -0.003 0.000 0.302 254 V C 1.031 177.086 176.094 -0.065 0.000 1.063 254 V CA -0.091 62.173 62.300 -0.060 0.000 1.088 254 V CB 1.335 33.022 31.823 -0.227 0.000 0.982 254 V HN 0.325 nan 8.190 nan 0.000 0.485 255 T N 0.715 115.239 114.554 -0.050 0.000 2.942 255 T HA 0.478 4.826 4.350 -0.003 0.000 0.289 255 T C 0.961 175.639 174.700 -0.037 0.000 1.044 255 T CA -0.584 61.499 62.100 -0.029 0.000 1.023 255 T CB 1.617 70.490 68.868 0.008 0.000 1.123 255 T HN 0.125 nan 8.240 nan 0.000 0.512 256 V N 1.121 121.029 119.914 -0.009 0.000 2.278 256 V HA -0.194 3.924 4.120 -0.003 0.000 0.251 256 V C 2.740 178.869 176.094 0.058 0.000 1.062 256 V CA 2.358 64.671 62.300 0.021 0.000 1.038 256 V CB -0.946 30.896 31.823 0.031 0.000 0.646 256 V HN 0.968 nan 8.190 nan 0.000 0.447 257 E N -0.827 119.409 120.200 0.060 0.000 2.204 257 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 257 E C 2.216 178.871 176.600 0.092 0.000 0.989 257 E CA 0.934 57.384 56.400 0.084 0.000 0.824 257 E CB -0.164 29.577 29.700 0.069 0.000 0.756 257 E HN 0.641 nan 8.360 nan 0.000 0.477 258 Q N -0.306 119.543 119.800 0.083 0.000 2.046 258 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 258 Q C 2.016 178.149 176.000 0.222 0.000 0.975 258 Q CA 1.402 57.297 55.803 0.152 0.000 0.836 258 Q CB 0.159 28.995 28.738 0.163 0.000 0.896 258 Q HN 0.179 nan 8.270 nan 0.000 0.428 259 V N 1.667 121.601 119.914 0.034 0.000 2.295 259 V HA -0.287 3.832 4.120 -0.003 0.000 0.246 259 V C 1.913 178.054 176.094 0.079 0.000 1.049 259 V CA 1.918 64.209 62.300 -0.015 0.000 1.024 259 V CB -0.753 30.989 31.823 -0.135 0.000 0.648 259 V HN 0.411 nan 8.190 nan 0.000 0.447 260 N N 0.201 118.993 118.700 0.152 0.000 2.043 260 N HA -0.212 4.526 4.740 -0.003 0.000 0.193 260 N C 1.917 177.495 175.510 0.113 0.000 1.037 260 N CA 1.863 55.073 53.050 0.266 0.000 0.851 260 N CB -0.396 38.300 38.487 0.348 0.000 1.027 260 N HN 0.644 nan 8.380 nan 0.000 0.422 261 E N 0.624 120.862 120.200 0.063 0.000 2.077 261 E HA -0.038 4.310 4.350 -0.003 0.000 0.193 261 E C 1.810 178.372 176.600 -0.063 0.000 0.989 261 E CA 1.342 57.722 56.400 -0.033 0.000 0.800 261 E CB -0.306 29.402 29.700 0.013 0.000 0.746 261 E HN 0.334 nan 8.360 nan 0.000 0.452 262 A N 0.575 123.414 122.820 0.031 0.000 1.908 262 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 262 A C 2.162 179.712 177.584 -0.056 0.000 1.181 262 A CA 2.030 54.075 52.037 0.014 0.000 0.627 262 A CB -0.534 18.561 19.000 0.158 0.000 0.818 262 A HN 0.293 nan 8.150 nan 0.000 0.445 263 M N -0.408 119.109 119.600 -0.139 0.000 2.067 263 M HA -0.138 4.340 4.480 -0.003 0.000 0.260 263 M C 2.132 178.274 176.300 -0.262 0.000 1.069 263 M CA 2.105 57.257 55.300 -0.247 0.000 1.117 263 M CB -1.333 30.748 32.600 -0.866 0.000 1.334 263 M HN 0.570 nan 8.290 nan 0.000 0.407 264 K N 0.686 120.805 120.400 -0.467 0.000 2.034 264 K HA -0.219 4.099 4.320 -0.003 0.000 0.214 264 K C 1.629 178.010 176.600 -0.365 0.000 1.051 264 K CA 2.178 58.008 56.287 -0.763 0.000 0.931 264 K CB -0.263 31.573 32.500 -1.107 0.000 0.715 264 K HN 0.458 nan 8.250 nan 0.000 0.446 265 N N -0.363 118.195 118.700 -0.237 0.000 2.272 265 N HA -0.160 4.579 4.740 -0.003 0.000 0.185 265 N C 1.275 176.743 175.510 -0.070 0.000 1.014 265 N CA 0.766 53.737 53.050 -0.132 0.000 0.870 265 N CB -0.078 38.350 38.487 -0.098 0.000 0.975 265 N HN 0.278 nan 8.380 nan 0.000 0.433 266 A N 0.833 123.636 122.820 -0.028 0.000 2.275 266 A HA 0.102 4.420 4.320 -0.003 0.000 0.212 266 A C 0.892 178.564 177.584 0.146 0.000 1.201 266 A CA -0.327 51.758 52.037 0.079 0.000 0.843 266 A CB -0.092 18.998 19.000 0.151 0.000 0.873 266 A HN 0.280 nan 8.150 nan 0.000 0.492 267 S N 1.010 116.711 115.700 0.001 0.000 2.579 267 S HA 0.455 4.923 4.470 -0.003 0.000 0.275 267 S C 0.017 174.665 174.600 0.080 0.000 1.345 267 S CA 0.187 58.374 58.200 -0.021 0.000 1.031 267 S CB 0.649 63.731 63.200 -0.196 0.000 0.892 267 S HN 0.760 nan 8.310 nan 0.000 0.529 268 N N -0.020 118.772 118.700 0.153 0.000 3.575 268 N HA 0.172 4.910 4.740 -0.003 0.000 0.343 268 N C -0.073 175.610 175.510 0.288 0.000 1.574 268 N CA -0.364 52.797 53.050 0.185 0.000 0.832 268 N CB -0.213 38.377 38.487 0.172 0.000 2.151 268 N HN 0.598 nan 8.380 nan 0.000 0.552 269 E N -0.597 119.763 120.200 0.268 0.000 2.358 269 E HA 0.156 4.505 4.350 -0.003 0.000 0.195 269 E C 0.498 177.315 176.600 0.362 0.000 1.010 269 E CA 1.040 57.606 56.400 0.276 0.000 0.856 269 E CB -0.103 29.678 29.700 0.136 0.000 0.795 269 E HN 0.396 nan 8.360 nan 0.000 0.504 270 S N -0.193 115.733 115.700 0.377 0.000 2.486 270 S HA 0.136 4.605 4.470 -0.003 0.000 0.220 270 S C -0.347 174.549 174.600 0.493 0.000 1.011 270 S CA -0.140 58.289 58.200 0.382 0.000 0.921 270 S CB 0.136 63.521 63.200 0.308 0.000 0.785 270 S HN 0.259 nan 8.310 nan 0.000 0.517 271 F N 2.123 122.214 119.950 0.235 0.000 2.577 271 F HA 0.675 5.201 4.527 -0.002 0.000 0.344 271 F C 0.179 175.925 175.800 -0.091 0.000 1.145 271 F CA -1.496 56.559 58.000 0.092 0.000 0.996 271 F CB 0.533 39.577 39.000 0.073 0.000 1.248 271 F HN 0.011 nan 8.300 nan 0.000 0.447 272 G N 3.571 111.996 108.800 -0.625 0.000 2.552 272 G HA2 0.455 4.414 3.960 -0.003 0.000 0.318 272 G HA3 0.455 4.414 3.960 -0.003 0.000 0.318 272 G C -2.364 172.188 174.900 -0.579 0.000 1.240 272 G CA -0.546 43.917 45.100 -1.062 0.000 1.002 272 G HN 0.603 nan 8.290 nan 0.000 0.493 273 Y N -0.815 119.202 120.300 -0.471 0.000 2.479 273 Y HA 0.598 5.146 4.550 -0.003 0.000 0.338 273 Y C -0.512 175.326 175.900 -0.103 0.000 1.055 273 Y CA -0.685 57.280 58.100 -0.225 0.000 1.023 273 Y CB 2.451 40.789 38.460 -0.203 0.000 1.287 273 Y HN 0.778 nan 8.280 nan 0.000 0.447 274 T N 3.902 118.098 114.554 -0.598 0.000 2.900 274 T HA 0.387 4.735 4.350 -0.003 0.000 0.303 274 T C -0.615 173.782 174.700 -0.505 0.000 1.142 274 T CA -0.419 61.451 62.100 -0.384 0.000 1.007 274 T CB 1.663 70.425 68.868 -0.177 0.000 1.156 274 T HN 0.861 nan 8.240 nan 0.000 0.490 275 E N 1.372 121.422 120.200 -0.250 0.000 2.660 275 E HA 0.187 4.535 4.350 -0.003 0.000 0.216 275 E C -0.816 175.739 176.600 -0.075 0.000 0.986 275 E CA -0.344 55.966 56.400 -0.150 0.000 1.037 275 E CB 0.583 30.267 29.700 -0.027 0.000 1.041 275 E HN 0.532 nan 8.360 nan 0.000 0.480 276 D N 1.190 121.544 120.400 -0.077 0.000 2.229 276 D HA 0.103 4.741 4.640 -0.003 0.000 0.249 276 D C -0.118 176.156 176.300 -0.043 0.000 1.027 276 D CA -0.192 53.777 54.000 -0.051 0.000 0.923 276 D CB 1.103 41.872 40.800 -0.053 0.000 1.174 276 D HN -0.045 nan 8.370 nan 0.000 0.443 277 E N 1.175 121.359 120.200 -0.028 0.000 1.979 277 E HA 0.163 4.511 4.350 -0.003 0.000 0.285 277 E C 0.252 176.836 176.600 -0.026 0.000 1.188 277 E CA -0.188 56.210 56.400 -0.004 0.000 1.214 277 E CB -0.186 29.515 29.700 0.001 0.000 1.210 277 E HN 0.394 nan 8.360 nan 0.000 0.477 278 I N -1.483 119.047 120.570 -0.066 0.000 3.276 278 I HA 0.456 4.624 4.170 -0.003 0.000 0.306 278 I C 0.361 176.322 176.117 -0.261 0.000 1.060 278 I CA -0.994 60.183 61.300 -0.205 0.000 1.133 278 I CB 0.735 38.521 38.000 -0.358 0.000 1.473 278 I HN -0.052 nan 8.210 nan 0.000 0.649 279 V N -0.776 118.875 119.914 -0.438 0.000 3.158 279 V HA 0.450 4.568 4.120 -0.003 0.000 0.311 279 V C 1.126 176.752 176.094 -0.781 0.000 1.181 279 V CA 0.013 62.049 62.300 -0.440 0.000 1.054 279 V CB 0.964 32.706 31.823 -0.134 0.000 1.085 279 V HN 1.033 nan 8.190 nan 0.000 0.446 280 S N 0.875 116.279 115.700 -0.493 0.000 2.374 280 S HA -0.228 4.241 4.470 -0.003 0.000 0.227 280 S C 1.888 176.302 174.600 -0.309 0.000 1.037 280 S CA 2.230 60.214 58.200 -0.361 0.000 1.024 280 S CB -1.211 62.013 63.200 0.040 0.000 0.861 280 S HN 1.950 nan 8.310 nan 0.000 0.456 281 S N 1.574 117.142 115.700 -0.220 0.000 2.507 281 S HA -0.052 4.416 4.470 -0.003 0.000 0.235 281 S C 1.179 175.672 174.600 -0.178 0.000 0.988 281 S CA 0.842 58.948 58.200 -0.157 0.000 0.944 281 S CB -0.539 62.598 63.200 -0.105 0.000 0.762 281 S HN 0.514 nan 8.310 nan 0.000 0.526 282 D N 1.821 122.063 120.400 -0.263 0.000 2.312 282 D HA -0.015 4.624 4.640 -0.003 0.000 0.211 282 D C 1.884 178.054 176.300 -0.216 0.000 0.964 282 D CA 1.152 55.008 54.000 -0.240 0.000 0.877 282 D CB 0.087 40.708 40.800 -0.297 0.000 0.924 282 D HN 0.614 nan 8.370 nan 0.000 0.515 283 V N -1.981 117.788 119.914 -0.242 0.000 3.647 283 V HA 0.139 4.257 4.120 -0.003 0.000 0.279 283 V C 0.834 176.893 176.094 -0.057 0.000 1.314 283 V CA -0.322 61.905 62.300 -0.122 0.000 1.125 283 V CB -0.206 31.567 31.823 -0.083 0.000 0.907 283 V HN -0.236 nan 8.190 nan 0.000 0.434 284 V N 3.064 122.930 119.914 -0.080 0.000 2.509 284 V HA 0.483 4.602 4.120 -0.003 0.000 0.297 284 V C 1.726 177.802 176.094 -0.029 0.000 1.014 284 V CA 1.516 63.784 62.300 -0.053 0.000 1.127 284 V CB -0.337 31.449 31.823 -0.062 0.000 0.925 284 V HN 0.949 nan 8.190 nan 0.000 0.480 285 G N 4.031 112.824 108.800 -0.011 0.000 2.199 285 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.254 285 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.254 285 G C 0.201 175.098 174.900 -0.005 0.000 0.982 285 G CA 0.251 45.348 45.100 -0.005 0.000 0.632 285 G HN 0.956 nan 8.290 nan 0.000 0.529 286 M N 0.579 120.185 119.600 0.010 0.000 2.240 286 M HA 0.619 5.097 4.480 -0.003 0.000 0.333 286 M C 1.352 177.657 176.300 0.007 0.000 1.110 286 M CA 1.023 56.330 55.300 0.012 0.000 1.173 286 M CB 0.956 33.611 32.600 0.091 0.000 1.458 286 M HN 0.445 nan 8.290 nan 0.000 0.458 287 T N -1.603 112.893 114.554 -0.097 0.000 3.054 287 T HA 0.274 4.622 4.350 -0.003 0.000 0.255 287 T C -0.004 174.656 174.700 -0.067 0.000 1.035 287 T CA -0.372 61.670 62.100 -0.096 0.000 0.941 287 T CB -0.534 68.248 68.868 -0.143 0.000 1.026 287 T HN 0.670 nan 8.240 nan 0.000 0.533 288 Y N 1.245 121.603 120.300 0.096 0.000 2.497 288 Y HA 0.436 4.984 4.550 -0.003 0.000 0.334 288 Y C 1.978 177.981 175.900 0.172 0.000 1.199 288 Y CA -0.268 57.917 58.100 0.142 0.000 1.425 288 Y CB 0.631 39.190 38.460 0.165 0.000 1.291 288 Y HN 0.167 nan 8.280 nan 0.000 0.562 289 G N 0.728 109.745 108.800 0.361 0.000 2.511 289 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.217 289 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.217 289 G C 0.142 175.219 174.900 0.295 0.000 1.133 289 G CA 0.649 45.916 45.100 0.277 0.000 0.792 289 G HN 0.453 nan 8.290 nan 0.000 0.539 290 S N -1.212 114.714 115.700 0.378 0.000 2.543 290 S HA 0.517 4.986 4.470 -0.003 0.000 0.273 290 S C -2.092 172.765 174.600 0.428 0.000 1.152 290 S CA -0.652 57.785 58.200 0.396 0.000 0.910 290 S CB 1.501 64.914 63.200 0.356 0.000 1.105 290 S HN 0.267 nan 8.310 nan 0.000 0.465 291 L N 5.353 126.787 121.223 0.352 0.000 2.345 291 L HA 0.657 4.995 4.340 -0.003 0.000 0.274 291 L C -1.112 175.892 176.870 0.222 0.000 0.999 291 L CA -0.445 54.499 54.840 0.173 0.000 0.849 291 L CB 0.798 42.967 42.059 0.184 0.000 1.220 291 L HN 0.689 nan 8.230 nan 0.000 0.422 292 F N 4.285 124.214 119.950 -0.035 0.000 2.495 292 F HA 0.312 4.837 4.527 -0.003 0.000 0.365 292 F C 0.272 176.015 175.800 -0.095 0.000 1.090 292 F CA 0.091 58.097 58.000 0.010 0.000 1.235 292 F CB 0.557 39.554 39.000 -0.004 0.000 1.119 292 F HN 0.581 nan 8.300 nan 0.000 0.562 293 D N 5.245 125.217 120.400 -0.714 0.000 2.454 293 D HA 0.320 4.958 4.640 -0.003 0.000 0.225 293 D C 0.611 176.503 176.300 -0.679 0.000 1.081 293 D CA -0.086 53.636 54.000 -0.463 0.000 0.864 293 D CB 1.435 42.156 40.800 -0.131 0.000 1.040 293 D HN 0.676 nan 8.370 nan 0.000 0.517 294 A N 2.711 125.243 122.820 -0.480 0.000 2.070 294 A HA -0.131 4.187 4.320 -0.003 0.000 0.220 294 A C 1.979 179.491 177.584 -0.119 0.000 1.159 294 A CA 1.806 53.738 52.037 -0.175 0.000 0.656 294 A CB -0.648 18.334 19.000 -0.030 0.000 0.800 294 A HN 0.623 nan 8.150 nan 0.000 0.453 295 T N -2.833 111.638 114.554 -0.138 0.000 3.051 295 T HA -0.092 4.257 4.350 -0.003 0.000 0.269 295 T C 1.446 176.101 174.700 -0.075 0.000 1.127 295 T CA 1.464 63.522 62.100 -0.069 0.000 1.107 295 T CB -0.240 68.605 68.868 -0.039 0.000 0.898 295 T HN 0.629 nan 8.240 nan 0.000 0.517 296 Q N 0.546 120.262 119.800 -0.140 0.000 2.281 296 Q HA 0.165 4.503 4.340 -0.003 0.000 0.215 296 Q C 0.024 175.954 176.000 -0.116 0.000 0.867 296 Q CA -0.134 55.587 55.803 -0.136 0.000 0.940 296 Q CB 0.544 29.164 28.738 -0.197 0.000 1.111 296 Q HN 0.407 nan 8.270 nan 0.000 0.513 297 T N 2.262 116.760 114.554 -0.093 0.000 2.908 297 T HA 0.102 4.451 4.350 -0.003 0.000 0.301 297 T C -0.022 174.674 174.700 -0.007 0.000 1.019 297 T CA 0.687 62.783 62.100 -0.007 0.000 1.152 297 T CB 0.338 69.265 68.868 0.098 0.000 0.966 297 T HN 0.118 nan 8.240 nan 0.000 0.540 298 R N 1.776 122.271 120.500 -0.008 0.000 2.564 298 R HA 0.577 4.915 4.340 -0.003 0.000 0.284 298 R C -1.579 174.711 176.300 -0.018 0.000 1.031 298 R CA -0.730 55.361 56.100 -0.014 0.000 0.904 298 R CB 2.211 32.498 30.300 -0.022 0.000 1.199 298 R HN 0.368 nan 8.270 nan 0.000 0.443 299 V N 4.042 123.945 119.914 -0.019 0.000 2.448 299 V HA 0.446 4.564 4.120 -0.003 0.000 0.295 299 V C -0.573 175.509 176.094 -0.020 0.000 1.025 299 V CA -0.748 61.535 62.300 -0.027 0.000 0.859 299 V CB 1.788 33.592 31.823 -0.033 0.000 0.988 299 V HN 0.695 nan 8.190 nan 0.000 0.431 300 M N 5.192 124.780 119.600 -0.020 0.000 2.181 300 M HA 0.664 5.142 4.480 -0.003 0.000 0.323 300 M C -0.799 175.492 176.300 -0.014 0.000 1.004 300 M CA 0.388 55.679 55.300 -0.015 0.000 0.941 300 M CB 1.814 34.406 32.600 -0.014 0.000 1.579 300 M HN 0.440 nan 8.290 nan 0.000 0.427 301 S N 4.092 119.786 115.700 -0.010 0.000 2.707 301 S HA 0.593 5.062 4.470 -0.003 0.000 0.303 301 S C 0.005 174.602 174.600 -0.005 0.000 1.132 301 S CA -0.684 57.511 58.200 -0.008 0.000 1.046 301 S CB 1.271 64.467 63.200 -0.007 0.000 1.004 301 S HN 0.884 nan 8.310 nan 0.000 0.483 302 V N -0.332 119.579 119.914 -0.004 0.000 3.166 302 V HA 0.660 4.778 4.120 -0.003 0.000 0.332 302 V C 0.981 177.074 176.094 -0.002 0.000 1.434 302 V CA 0.159 62.457 62.300 -0.003 0.000 1.121 302 V CB -0.248 31.573 31.823 -0.003 0.000 1.062 302 V HN 1.168 nan 8.190 nan 0.000 0.489 303 G N 0.430 109.229 108.800 -0.001 0.000 2.143 303 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.249 303 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.249 303 G C 0.071 174.971 174.900 -0.000 0.000 0.981 303 G CA 0.783 45.883 45.100 -0.000 0.000 0.665 303 G HN 0.624 nan 8.290 nan 0.000 0.528 304 D N -0.357 120.043 120.400 -0.001 0.000 2.929 304 D HA 0.499 5.138 4.640 -0.003 0.000 0.246 304 D C 1.279 177.578 176.300 -0.001 0.000 1.237 304 D CA 0.191 54.190 54.000 -0.000 0.000 1.171 304 D CB 0.282 41.081 40.800 -0.001 0.000 0.933 304 D HN 0.497 nan 8.370 nan 0.000 0.216 305 R N 0.608 121.107 120.500 -0.001 0.000 2.445 305 R HA 0.397 4.735 4.340 -0.003 0.000 0.308 305 R C -0.699 175.598 176.300 -0.005 0.000 0.961 305 R CA -0.720 55.379 56.100 -0.002 0.000 0.862 305 R CB 1.276 31.576 30.300 -0.000 0.000 1.144 305 R HN 0.209 nan 8.270 nan 0.000 0.447 306 Q N 3.075 122.870 119.800 -0.008 0.000 2.337 306 Q HA 0.164 4.502 4.340 -0.003 0.000 0.270 306 Q C -0.934 175.055 176.000 -0.018 0.000 1.002 306 Q CA -0.088 55.706 55.803 -0.015 0.000 0.888 306 Q CB 0.852 29.578 28.738 -0.020 0.000 1.222 306 Q HN 0.594 nan 8.270 nan 0.000 0.400 307 L N 4.170 125.382 121.223 -0.019 0.000 2.296 307 L HA 0.489 4.827 4.340 -0.003 0.000 0.286 307 L C -0.962 175.891 176.870 -0.029 0.000 1.023 307 L CA -0.910 53.918 54.840 -0.021 0.000 0.812 307 L CB 1.723 43.773 42.059 -0.016 0.000 1.223 307 L HN 0.412 nan 8.230 nan 0.000 0.421 308 V N 3.737 123.630 119.914 -0.034 0.000 2.448 308 V HA 0.388 4.507 4.120 -0.003 0.000 0.295 308 V C -0.193 175.888 176.094 -0.022 0.000 1.025 308 V CA -0.784 61.492 62.300 -0.041 0.000 0.859 308 V CB 1.964 33.739 31.823 -0.079 0.000 0.988 308 V HN 0.608 nan 8.190 nan 0.000 0.431 309 K N 3.593 123.984 120.400 -0.016 0.000 2.244 309 K HA 0.817 5.135 4.320 -0.003 0.000 0.260 309 K C -1.049 175.553 176.600 0.004 0.000 0.951 309 K CA -0.497 55.782 56.287 -0.012 0.000 0.826 309 K CB 1.951 34.435 32.500 -0.027 0.000 1.108 309 K HN 0.652 nan 8.250 nan 0.000 0.433 310 V N -0.422 119.502 119.914 0.016 0.000 3.007 310 V HA 0.942 5.060 4.120 -0.003 0.000 0.311 310 V C -1.247 174.805 176.094 -0.070 0.000 1.120 310 V CA -1.027 61.292 62.300 0.031 0.000 0.980 310 V CB 1.659 33.648 31.823 0.277 0.000 1.033 310 V HN 0.810 nan 8.190 nan 0.000 0.429 311 A N 1.943 124.622 122.820 -0.236 0.000 2.393 311 A HA 1.033 5.351 4.320 -0.003 0.000 0.306 311 A C -0.244 177.120 177.584 -0.367 0.000 1.050 311 A CA -0.215 51.642 52.037 -0.301 0.000 0.724 311 A CB 1.635 20.395 19.000 -0.400 0.000 1.248 311 A HN 2.419 nan 8.150 nan 0.000 0.424 312 A N 1.394 124.093 122.820 -0.201 0.000 2.356 312 A HA 0.696 5.014 4.320 -0.003 0.000 0.310 312 A C -1.160 176.418 177.584 -0.011 0.000 1.075 312 A CA -0.465 51.550 52.037 -0.036 0.000 0.746 312 A CB 0.460 19.587 19.000 0.212 0.000 1.221 312 A HN 0.813 nan 8.150 nan 0.000 0.443 313 W N 1.239 122.614 121.300 0.126 0.000 2.303 313 W HA 0.570 5.229 4.660 -0.002 0.000 0.334 313 W C -0.219 176.498 176.519 0.330 0.000 1.197 313 W CA 0.495 57.941 57.345 0.169 0.000 1.262 313 W CB 0.818 30.311 29.460 0.054 0.000 1.153 313 W HN 0.679 nan 8.180 nan 0.000 0.596 314 Y N -0.681 119.793 120.300 0.291 0.000 2.544 314 Y HA 0.345 4.892 4.550 -0.005 0.000 0.342 314 Y C -1.141 174.837 175.900 0.130 0.000 1.062 314 Y CA -2.655 55.562 58.100 0.195 0.000 1.023 314 Y CB 0.621 39.169 38.460 0.146 0.000 1.308 314 Y HN 0.310 nan 8.280 nan 0.000 0.457 315 D N 2.213 122.696 120.400 0.139 0.000 2.365 315 D HA 0.098 4.737 4.640 -0.003 0.000 0.237 315 D C 0.577 176.899 176.300 0.036 0.000 1.190 315 D CA -0.011 53.992 54.000 0.004 0.000 0.867 315 D CB 0.311 41.135 40.800 0.040 0.000 1.050 315 D HN 0.810 nan 8.370 nan 0.000 0.491 316 N N 2.617 121.219 118.700 -0.162 0.000 2.519 316 N HA -0.167 4.572 4.740 -0.003 0.000 0.186 316 N C 0.862 176.442 175.510 0.115 0.000 1.062 316 N CA 0.971 54.006 53.050 -0.025 0.000 0.910 316 N CB 0.213 38.519 38.487 -0.301 0.000 0.958 316 N HN 0.482 nan 8.380 nan 0.000 0.445 317 E N -0.119 120.123 120.200 0.071 0.000 2.045 317 E HA 0.005 4.353 4.350 -0.003 0.000 0.195 317 E C 1.591 178.276 176.600 0.142 0.000 0.953 317 E CA 0.576 57.040 56.400 0.107 0.000 0.859 317 E CB -0.171 29.553 29.700 0.040 0.000 0.854 317 E HN 0.181 nan 8.360 nan 0.000 0.471 318 M N 1.255 120.908 119.600 0.088 0.000 2.175 318 M HA -0.087 4.391 4.480 -0.003 0.000 0.264 318 M C 2.104 178.462 176.300 0.096 0.000 1.063 318 M CA 1.456 56.800 55.300 0.074 0.000 1.119 318 M CB -0.117 32.507 32.600 0.039 0.000 1.377 318 M HN -0.059 nan 8.290 nan 0.000 0.415 319 S N -0.637 115.154 115.700 0.152 0.000 2.353 319 S HA -0.207 4.262 4.470 -0.003 0.000 0.222 319 S C 1.792 176.515 174.600 0.206 0.000 1.035 319 S CA 1.701 60.022 58.200 0.201 0.000 1.025 319 S CB -0.837 62.544 63.200 0.302 0.000 0.902 319 S HN 0.670 nan 8.310 nan 0.000 0.440 320 Y N 2.556 122.939 120.300 0.139 0.000 2.145 320 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 320 Y C 2.589 178.532 175.900 0.072 0.000 1.145 320 Y CA 1.778 59.949 58.100 0.118 0.000 1.148 320 Y CB -1.085 37.458 38.460 0.139 0.000 0.981 320 Y HN 0.175 nan 8.280 nan 0.000 0.507 321 T N 0.902 115.454 114.554 -0.003 0.000 2.652 321 T HA -0.245 4.104 4.350 -0.003 0.000 0.267 321 T C 2.153 176.770 174.700 -0.138 0.000 1.039 321 T CA 1.797 63.841 62.100 -0.093 0.000 1.153 321 T CB -0.968 67.911 68.868 0.019 0.000 0.863 321 T HN 0.492 nan 8.240 nan 0.000 0.428 322 A N 1.555 124.327 122.820 -0.080 0.000 1.917 322 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 322 A C 2.374 179.860 177.584 -0.163 0.000 1.182 322 A CA 1.493 53.467 52.037 -0.104 0.000 0.633 322 A CB -0.630 18.334 19.000 -0.059 0.000 0.819 322 A HN 0.378 nan 8.150 nan 0.000 0.448 323 Q N -1.208 118.506 119.800 -0.143 0.000 2.124 323 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 323 Q C 2.095 177.951 176.000 -0.239 0.000 0.977 323 Q CA 1.282 56.997 55.803 -0.147 0.000 0.850 323 Q CB -0.477 28.233 28.738 -0.046 0.000 0.901 323 Q HN 0.597 nan 8.270 nan 0.000 0.429 324 L N -0.093 120.928 121.223 -0.337 0.000 2.056 324 L HA -0.103 4.236 4.340 -0.003 0.000 0.207 324 L C 2.185 178.926 176.870 -0.215 0.000 1.078 324 L CA 1.158 55.807 54.840 -0.318 0.000 0.749 324 L CB -0.405 41.392 42.059 -0.436 0.000 0.901 324 L HN -0.071 nan 8.230 nan 0.000 0.433 325 V N -0.519 119.266 119.914 -0.216 0.000 2.548 325 V HA -0.211 3.908 4.120 -0.003 0.000 0.249 325 V C 2.625 178.563 176.094 -0.261 0.000 1.055 325 V CA 1.534 63.719 62.300 -0.191 0.000 1.065 325 V CB -0.627 31.101 31.823 -0.160 0.000 0.681 325 V HN 0.421 nan 8.190 nan 0.000 0.462 326 R N -0.424 119.831 120.500 -0.409 0.000 2.075 326 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 326 R C 2.428 178.351 176.300 -0.629 0.000 1.126 326 R CA 1.839 57.478 56.100 -0.768 0.000 0.963 326 R CB -0.612 28.834 30.300 -1.423 0.000 0.858 326 R HN 0.430 nan 8.270 nan 0.000 0.435 327 T N 1.630 116.003 114.554 -0.302 0.000 2.777 327 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 327 T C 1.682 176.419 174.700 0.062 0.000 1.040 327 T CA 0.896 63.030 62.100 0.056 0.000 1.141 327 T CB -0.177 68.751 68.868 0.101 0.000 0.868 327 T HN 0.056 nan 8.240 nan 0.000 0.444 328 L N 1.651 122.851 121.223 -0.038 0.000 1.990 328 L HA -0.065 4.273 4.340 -0.003 0.000 0.213 328 L C 2.593 179.447 176.870 -0.025 0.000 1.072 328 L CA 2.190 57.007 54.840 -0.038 0.000 0.755 328 L CB -1.103 40.908 42.059 -0.080 0.000 0.889 328 L HN 0.226 nan 8.230 nan 0.000 0.432 329 A N -1.674 121.114 122.820 -0.054 0.000 1.877 329 A HA -0.284 4.035 4.320 -0.003 0.000 0.216 329 A C 2.309 179.919 177.584 0.043 0.000 1.186 329 A CA 1.876 53.891 52.037 -0.036 0.000 0.620 329 A CB -1.255 17.698 19.000 -0.078 0.000 0.822 329 A HN 0.632 nan 8.150 nan 0.000 0.443 330 Y N -0.155 120.144 120.300 -0.002 0.000 2.114 330 Y HA -0.187 4.361 4.550 -0.003 0.000 0.284 330 Y C 2.060 178.011 175.900 0.085 0.000 1.143 330 Y CA 1.886 60.053 58.100 0.111 0.000 1.135 330 Y CB -0.457 38.185 38.460 0.304 0.000 0.980 330 Y HN 0.241 nan 8.280 nan 0.000 0.499 331 L N 0.578 121.902 121.223 0.170 0.000 2.211 331 L HA -0.213 4.125 4.340 -0.003 0.000 0.216 331 L C 1.848 178.682 176.870 -0.061 0.000 1.092 331 L CA 2.184 57.051 54.840 0.046 0.000 0.767 331 L CB -0.964 41.139 42.059 0.073 0.000 0.894 331 L HN 0.322 nan 8.230 nan 0.000 0.437 332 A N -2.242 120.539 122.820 -0.065 0.000 2.460 332 A HA 0.187 4.505 4.320 -0.003 0.000 0.258 332 A C 1.808 179.333 177.584 -0.098 0.000 1.300 332 A CA 0.060 52.052 52.037 -0.075 0.000 0.913 332 A CB -0.249 18.714 19.000 -0.061 0.000 1.031 332 A HN 0.531 nan 8.150 nan 0.000 0.512 333 E N -0.776 119.327 120.200 -0.161 0.000 2.372 333 E HA 0.241 4.589 4.350 -0.003 0.000 0.201 333 E C 0.078 176.573 176.600 -0.175 0.000 0.938 333 E CA -0.022 56.281 56.400 -0.163 0.000 0.944 333 E CB 0.264 29.843 29.700 -0.203 0.000 0.937 333 E HN 0.575 nan 8.360 nan 0.000 0.495 334 L N 0.000 121.087 121.223 -0.227 0.000 2.949 334 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 334 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 334 L CB 0.000 41.930 42.059 -0.215 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502