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 3l6o_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 LAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 A N 0.918 123.716 122.820 -0.038 0.000 2.436 2 A HA 0.116 4.436 4.320 -0.000 0.000 0.686 2 A C -0.642 176.910 177.584 -0.054 0.000 0.139 2 A CA -0.176 51.833 52.037 -0.048 0.000 0.025 2 A CB -1.341 17.628 19.000 -0.053 0.000 3.974 2 A HN 1.722 nan 8.150 nan 0.000 0.548 3 V N 2.854 122.731 119.914 -0.062 0.000 2.599 3 V HA 0.213 4.333 4.120 -0.000 0.000 0.300 3 V C 0.950 176.994 176.094 -0.083 0.000 1.034 3 V CA 0.998 63.255 62.300 -0.070 0.000 1.115 3 V CB 0.670 32.449 31.823 -0.074 0.000 0.934 3 V HN 0.688 nan 8.190 nan 0.000 0.485 4 K N 4.144 124.492 120.400 -0.087 0.000 2.253 4 K HA 0.556 4.875 4.320 -0.000 0.000 0.277 4 K C -0.871 175.645 176.600 -0.141 0.000 1.053 4 K CA -0.417 55.809 56.287 -0.101 0.000 0.892 4 K CB 1.626 34.078 32.500 -0.081 0.000 1.102 4 K HN 0.490 nan 8.250 nan 0.000 0.469 5 V N 2.126 121.951 119.914 -0.149 0.000 2.532 5 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 5 V C -0.211 175.749 176.094 -0.223 0.000 1.041 5 V CA -0.891 61.300 62.300 -0.182 0.000 0.926 5 V CB 1.585 33.325 31.823 -0.138 0.000 0.992 5 V HN 0.857 nan 8.190 nan 0.000 0.457 6 A N 5.276 127.882 122.820 -0.356 0.000 2.343 6 A HA 0.853 5.173 4.320 -0.000 0.000 0.316 6 A C -0.809 176.618 177.584 -0.262 0.000 1.104 6 A CA -0.553 51.227 52.037 -0.429 0.000 0.768 6 A CB 0.842 19.146 19.000 -1.159 0.000 1.213 6 A HN 0.753 nan 8.150 nan 0.000 0.456 7 I N 2.385 122.941 120.570 -0.025 0.000 2.339 7 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 7 I C -0.309 175.924 176.117 0.194 0.000 0.994 7 I CA -0.597 60.770 61.300 0.112 0.000 1.191 7 I CB 1.640 39.819 38.000 0.298 0.000 1.343 7 I HN 0.672 nan 8.210 nan 0.000 0.458 8 N N 4.959 123.762 118.700 0.170 0.000 2.437 8 N HA 0.557 5.297 4.740 -0.000 0.000 0.259 8 N C -0.285 175.392 175.510 0.277 0.000 0.983 8 N CA 0.165 53.374 53.050 0.265 0.000 0.937 8 N CB 1.306 39.942 38.487 0.249 0.000 1.122 8 N HN 0.839 nan 8.380 nan 0.000 0.499 9 G N 2.928 111.918 108.800 0.316 0.000 3.269 9 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.668 9 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.668 9 G C -0.758 174.356 174.900 0.355 0.000 1.100 9 G CA -0.739 44.548 45.100 0.312 0.000 0.940 9 G HN 0.492 nan 8.290 nan 0.000 0.438 10 F N 3.809 123.842 119.950 0.138 0.000 2.899 10 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 10 F C 1.251 177.098 175.800 0.079 0.000 1.221 10 F CA -0.188 57.873 58.000 0.102 0.000 1.265 10 F CB 0.047 39.092 39.000 0.075 0.000 1.253 10 F HN 0.659 nan 8.300 nan 0.000 0.534 11 G N 0.740 109.581 108.800 0.069 0.000 2.531 11 G HA2 0.146 4.106 3.960 -0.000 0.000 0.253 11 G HA3 0.146 4.106 3.960 -0.000 0.000 0.253 11 G C 1.110 175.971 174.900 -0.065 0.000 1.439 11 G CA -0.371 44.738 45.100 0.014 0.000 1.056 11 G HN 0.109 nan 8.290 nan 0.000 0.555 12 R N -0.765 119.725 120.500 -0.017 0.000 2.097 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 12 R C 2.461 178.756 176.300 -0.009 0.000 1.135 12 R CA 1.043 57.131 56.100 -0.020 0.000 0.934 12 R CB -1.012 29.297 30.300 0.015 0.000 0.846 12 R HN 0.436 nan 8.270 nan 0.000 0.431 13 I N -0.098 120.501 120.570 0.049 0.000 2.252 13 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 13 I C 2.449 178.597 176.117 0.052 0.000 1.102 13 I CA 1.476 62.830 61.300 0.090 0.000 1.385 13 I CB -1.925 36.185 38.000 0.184 0.000 1.064 13 I HN 0.221 nan 8.210 nan 0.000 0.414 14 G N 1.215 110.043 108.800 0.046 0.000 2.491 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 14 G C 1.891 176.736 174.900 -0.090 0.000 1.180 14 G CA 0.486 45.627 45.100 0.068 0.000 0.774 14 G HN 0.307 nan 8.290 nan 0.000 0.562 15 R N -0.203 120.028 120.500 -0.449 0.000 2.081 15 R HA 0.067 4.406 4.340 -0.000 0.000 0.235 15 R C 2.697 178.913 176.300 -0.138 0.000 1.131 15 R CA 0.954 56.671 56.100 -0.639 0.000 0.960 15 R CB -0.575 29.305 30.300 -0.701 0.000 0.856 15 R HN 0.341 nan 8.270 nan 0.000 0.436 16 L N 0.200 121.385 121.223 -0.062 0.000 2.083 16 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 16 L C 2.706 179.614 176.870 0.063 0.000 1.083 16 L CA 1.114 55.967 54.840 0.022 0.000 0.752 16 L CB -0.629 41.443 42.059 0.022 0.000 0.899 16 L HN 0.239 nan 8.230 nan 0.000 0.433 17 A N -0.091 122.767 122.820 0.063 0.000 1.902 17 A HA -0.270 4.049 4.320 -0.000 0.000 0.217 17 A C 2.177 179.830 177.584 0.115 0.000 1.181 17 A CA 1.440 53.515 52.037 0.062 0.000 0.623 17 A CB -0.826 18.204 19.000 0.050 0.000 0.818 17 A HN 0.380 nan 8.150 nan 0.000 0.443 18 F N 0.383 120.378 119.950 0.075 0.000 2.069 18 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 18 F C 2.529 178.415 175.800 0.144 0.000 1.113 18 F CA 2.111 60.201 58.000 0.150 0.000 1.214 18 F CB -0.156 39.019 39.000 0.293 0.000 0.978 18 F HN 0.109 nan 8.300 nan 0.000 0.474 19 R N -0.318 120.436 120.500 0.423 0.000 2.080 19 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 19 R C 2.346 178.735 176.300 0.148 0.000 1.137 19 R CA 1.838 58.147 56.100 0.348 0.000 0.943 19 R CB -0.494 29.957 30.300 0.251 0.000 0.846 19 R HN 0.134 nan 8.270 nan 0.000 0.431 20 R N 1.212 121.756 120.500 0.072 0.000 2.091 20 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 20 R C 1.968 178.244 176.300 -0.040 0.000 1.136 20 R CA 1.548 57.647 56.100 -0.001 0.000 0.959 20 R CB -0.576 29.709 30.300 -0.025 0.000 0.856 20 R HN 0.245 nan 8.270 nan 0.000 0.437 21 I N 0.714 121.248 120.570 -0.061 0.000 2.361 21 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 21 I C 1.816 177.852 176.117 -0.136 0.000 1.133 21 I CA 1.054 62.275 61.300 -0.132 0.000 1.413 21 I CB -0.297 37.578 38.000 -0.208 0.000 1.073 21 I HN 0.241 nan 8.210 nan 0.000 0.424 22 Q N 0.691 120.441 119.800 -0.083 0.000 2.291 22 Q HA -0.168 4.171 4.340 -0.000 0.000 0.205 22 Q C 1.536 177.510 176.000 -0.044 0.000 0.970 22 Q CA 1.122 56.911 55.803 -0.024 0.000 0.876 22 Q CB -0.327 28.510 28.738 0.164 0.000 0.935 22 Q HN 0.622 nan 8.270 nan 0.000 0.455 23 E N 0.146 120.316 120.200 -0.051 0.000 2.489 23 E HA 0.049 4.398 4.350 -0.000 0.000 0.193 23 E C -0.252 176.306 176.600 -0.070 0.000 1.057 23 E CA -0.004 56.358 56.400 -0.065 0.000 0.866 23 E CB 0.684 30.346 29.700 -0.063 0.000 0.916 23 E HN -0.050 nan 8.360 nan 0.000 0.500 24 V N 2.260 122.128 119.914 -0.076 0.000 2.313 24 V HA 0.082 4.202 4.120 -0.000 0.000 0.262 24 V C -0.339 175.709 176.094 -0.075 0.000 1.011 24 V CA -0.773 61.479 62.300 -0.080 0.000 0.858 24 V CB 0.648 32.415 31.823 -0.093 0.000 1.104 24 V HN 0.076 nan 8.190 nan 0.000 0.456 25 E N 2.753 122.915 120.200 -0.064 0.000 2.585 25 E HA 0.321 4.671 4.350 -0.000 0.000 0.252 25 E C 1.294 177.860 176.600 -0.057 0.000 0.981 25 E CA 1.718 58.084 56.400 -0.056 0.000 0.943 25 E CB 0.140 29.813 29.700 -0.046 0.000 0.923 25 E HN 0.859 nan 8.360 nan 0.000 0.486 26 G N 3.653 112.418 108.800 -0.059 0.000 2.253 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 26 G C -0.037 174.821 174.900 -0.070 0.000 0.997 26 G CA -0.042 45.024 45.100 -0.057 0.000 0.640 26 G HN 0.475 nan 8.290 nan 0.000 0.496 27 L N 1.454 122.626 121.223 -0.085 0.000 2.312 27 L HA 0.686 5.025 4.340 -0.000 0.000 0.281 27 L C -0.424 176.368 176.870 -0.129 0.000 1.070 27 L CA -0.616 54.162 54.840 -0.104 0.000 0.805 27 L CB 1.373 43.366 42.059 -0.111 0.000 1.174 27 L HN 0.044 nan 8.230 nan 0.000 0.434 28 E N 2.965 123.084 120.200 -0.136 0.000 2.275 28 E HA 0.306 4.656 4.350 -0.000 0.000 0.270 28 E C -1.140 175.356 176.600 -0.173 0.000 0.882 28 E CA -0.620 55.684 56.400 -0.159 0.000 0.758 28 E CB 2.903 32.537 29.700 -0.109 0.000 1.195 28 E HN 0.144 nan 8.360 nan 0.000 0.419 29 V N 3.166 122.935 119.914 -0.243 0.000 2.408 29 V HA 0.046 4.166 4.120 -0.000 0.000 0.267 29 V C 1.414 177.467 176.094 -0.069 0.000 1.047 29 V CA -0.171 62.042 62.300 -0.146 0.000 0.937 29 V CB 0.911 32.661 31.823 -0.121 0.000 0.999 29 V HN 0.632 nan 8.190 nan 0.000 0.472 30 V N 2.154 122.033 119.914 -0.058 0.000 3.590 30 V HA 0.689 4.809 4.120 -0.000 0.000 0.265 30 V C 0.657 176.755 176.094 0.007 0.000 1.239 30 V CA 0.785 63.064 62.300 -0.035 0.000 1.117 30 V CB 0.038 31.845 31.823 -0.026 0.000 0.818 30 V HN 0.857 nan 8.190 nan 0.000 0.451 31 A N -0.566 122.276 122.820 0.037 0.000 2.574 31 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 31 A C -1.266 176.411 177.584 0.155 0.000 1.062 31 A CA -0.420 51.711 52.037 0.158 0.000 0.686 31 A CB 2.239 21.508 19.000 0.448 0.000 1.285 31 A HN 0.386 nan 8.150 nan 0.000 0.403 32 V N 1.760 121.777 119.914 0.171 0.000 2.638 32 V HA 0.502 4.621 4.120 -0.000 0.000 0.306 32 V C -0.634 175.630 176.094 0.283 0.000 1.052 32 V CA -0.656 61.717 62.300 0.122 0.000 0.885 32 V CB 2.040 33.718 31.823 -0.243 0.000 0.999 32 V HN 0.929 nan 8.190 nan 0.000 0.424 33 N N 3.337 122.244 118.700 0.345 0.000 2.372 33 N HA 0.567 5.307 4.740 -0.000 0.000 0.285 33 N C -1.521 174.147 175.510 0.263 0.000 1.008 33 N CA -0.298 52.959 53.050 0.344 0.000 0.880 33 N CB 1.367 40.080 38.487 0.376 0.000 1.239 33 N HN 0.813 nan 8.380 nan 0.000 0.484 34 D N 2.851 123.378 120.400 0.212 0.000 2.663 34 D HA 0.173 4.813 4.640 -0.000 0.000 0.233 34 D C -1.118 175.274 176.300 0.153 0.000 1.240 34 D CA -0.409 53.711 54.000 0.201 0.000 0.774 34 D CB 1.227 42.158 40.800 0.217 0.000 1.443 34 D HN 0.376 nan 8.370 nan 0.000 0.441 35 L N 2.240 123.549 121.223 0.143 0.000 2.727 35 L HA 0.302 4.642 4.340 -0.000 0.000 0.237 35 L C 0.697 177.616 176.870 0.083 0.000 1.370 35 L CA 0.352 55.253 54.840 0.102 0.000 1.248 35 L CB -0.108 42.005 42.059 0.090 0.000 1.556 35 L HN 0.275 nan 8.230 nan 0.000 0.420 36 T N -1.499 113.100 114.554 0.075 0.000 2.853 36 T HA 0.378 4.727 4.350 -0.000 0.000 0.311 36 T C -1.236 173.482 174.700 0.031 0.000 1.307 36 T CA -0.886 61.246 62.100 0.054 0.000 1.019 36 T CB 1.214 70.121 68.868 0.066 0.000 1.264 36 T HN 0.459 nan 8.240 nan 0.000 0.497 37 D N 1.621 122.028 120.400 0.013 0.000 2.360 37 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 37 D C 0.605 176.887 176.300 -0.031 0.000 1.184 37 D CA -0.345 53.651 54.000 -0.005 0.000 0.930 37 D CB 0.572 41.366 40.800 -0.010 0.000 1.161 37 D HN 0.359 nan 8.370 nan 0.000 0.447 38 D N 0.001 120.376 120.400 -0.042 0.000 2.144 38 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 38 D C 1.283 177.499 176.300 -0.140 0.000 0.978 38 D CA 1.033 54.978 54.000 -0.091 0.000 0.833 38 D CB -0.309 40.480 40.800 -0.019 0.000 0.961 38 D HN 0.617 nan 8.370 nan 0.000 0.470 39 D N -0.104 120.250 120.400 -0.076 0.000 2.117 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 39 D C 1.968 178.236 176.300 -0.054 0.000 0.987 39 D CA 0.776 54.738 54.000 -0.063 0.000 0.829 39 D CB -0.033 40.741 40.800 -0.043 0.000 0.961 39 D HN -0.028 nan 8.370 nan 0.000 0.460 40 M N -0.293 119.280 119.600 -0.045 0.000 2.117 40 M HA -0.028 4.452 4.480 -0.000 0.000 0.262 40 M C 1.821 178.118 176.300 -0.005 0.000 1.065 40 M CA 1.330 56.628 55.300 -0.004 0.000 1.114 40 M CB -0.299 32.305 32.600 0.006 0.000 1.361 40 M HN 0.117 nan 8.290 nan 0.000 0.408 41 L N -0.570 120.593 121.223 -0.099 0.000 1.989 41 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 41 L C 2.584 179.249 176.870 -0.341 0.000 1.071 41 L CA 1.417 56.156 54.840 -0.169 0.000 0.749 41 L CB -1.385 40.440 42.059 -0.390 0.000 0.890 41 L HN 0.425 nan 8.230 nan 0.000 0.431 42 A N -0.607 121.875 122.820 -0.563 0.000 1.908 42 A HA -0.311 4.008 4.320 -0.000 0.000 0.218 42 A C 2.108 179.548 177.584 -0.240 0.000 1.181 42 A CA 2.101 53.808 52.037 -0.551 0.000 0.627 42 A CB -0.942 17.807 19.000 -0.419 0.000 0.818 42 A HN 0.544 nan 8.150 nan 0.000 0.445 43 H N -0.160 118.811 119.070 -0.166 0.000 2.319 43 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 43 H C 1.721 177.048 175.328 -0.003 0.000 1.092 43 H CA 2.067 58.100 56.048 -0.024 0.000 1.302 43 H CB -0.218 29.563 29.762 0.032 0.000 1.373 43 H HN 0.373 nan 8.280 nan 0.000 0.497 44 L N -0.492 120.731 121.223 -0.000 0.000 2.217 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 44 L C 2.309 179.091 176.870 -0.148 0.000 1.107 44 L CA 0.466 55.277 54.840 -0.049 0.000 0.783 44 L CB -0.285 41.777 42.059 0.005 0.000 0.919 44 L HN 0.304 nan 8.230 nan 0.000 0.442 45 L N 0.275 121.376 121.223 -0.204 0.000 2.017 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 45 L C 2.487 179.188 176.870 -0.282 0.000 1.073 45 L CA 1.872 56.542 54.840 -0.284 0.000 0.745 45 L CB -0.475 41.349 42.059 -0.391 0.000 0.894 45 L HN 0.071 nan 8.230 nan 0.000 0.432 46 K N -1.839 118.347 120.400 -0.357 0.000 2.025 46 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 46 K C -0.325 175.945 176.600 -0.551 0.000 1.049 46 K CA 1.072 57.079 56.287 -0.467 0.000 0.933 46 K CB -0.057 32.056 32.500 -0.646 0.000 0.714 46 K HN 0.244 nan 8.250 nan 0.000 0.438 47 Y N 0.158 120.336 120.300 -0.203 0.000 2.377 47 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 47 Y C -0.674 175.161 175.900 -0.109 0.000 1.011 47 Y CA -1.337 56.666 58.100 -0.162 0.000 1.093 47 Y CB 1.696 39.997 38.460 -0.264 0.000 1.201 47 Y HN -0.069 nan 8.280 nan 0.000 0.455 48 D N 1.238 121.694 120.400 0.093 0.000 2.736 48 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 48 D C 0.215 176.543 176.300 0.046 0.000 1.304 48 D CA -0.126 53.901 54.000 0.044 0.000 0.934 48 D CB 2.159 42.971 40.800 0.021 0.000 1.382 48 D HN 0.615 nan 8.370 nan 0.000 0.571 49 T N 2.873 117.449 114.554 0.036 0.000 2.607 49 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 49 T C 1.878 176.587 174.700 0.015 0.000 1.049 49 T CA 1.260 63.378 62.100 0.030 0.000 1.162 49 T CB 0.080 68.966 68.868 0.030 0.000 0.863 49 T HN 0.457 nan 8.240 nan 0.000 0.424 50 M N 0.562 120.162 119.600 0.000 0.000 2.394 50 M HA 0.166 4.645 4.480 -0.000 0.000 0.266 50 M C 1.903 178.197 176.300 -0.009 0.000 1.098 50 M CA 1.010 56.301 55.300 -0.014 0.000 1.149 50 M CB -0.704 31.873 32.600 -0.037 0.000 1.369 50 M HN 0.170 nan 8.290 nan 0.000 0.450 51 Q N 0.376 120.176 119.800 -0.000 0.000 2.319 51 Q HA 0.352 4.692 4.340 -0.000 0.000 0.202 51 Q C 0.845 176.852 176.000 0.012 0.000 0.896 51 Q CA 0.536 56.341 55.803 0.003 0.000 0.942 51 Q CB 0.504 29.247 28.738 0.008 0.000 1.083 51 Q HN 0.566 nan 8.270 nan 0.000 0.510 52 G N 1.822 110.636 108.800 0.023 0.000 2.795 52 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.664 52 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.664 52 G C -0.788 174.137 174.900 0.041 0.000 1.381 52 G CA -0.741 44.377 45.100 0.031 0.000 0.853 52 G HN 0.240 nan 8.290 nan 0.000 0.545 53 R N -0.922 119.603 120.500 0.043 0.000 2.590 53 R HA 0.287 4.626 4.340 -0.000 0.000 0.274 53 R C 0.387 176.698 176.300 0.019 0.000 1.061 53 R CA -0.217 55.896 56.100 0.022 0.000 1.081 53 R CB 0.359 30.677 30.300 0.031 0.000 0.984 53 R HN 0.443 nan 8.270 nan 0.000 0.448 54 F N 2.723 122.586 119.950 -0.145 0.000 2.502 54 F HA -0.050 4.477 4.527 -0.001 0.000 0.371 54 F C 1.599 177.346 175.800 -0.088 0.000 1.083 54 F CA 0.316 58.258 58.000 -0.097 0.000 1.174 54 F CB 0.805 39.743 39.000 -0.104 0.000 1.096 54 F HN 0.628 nan 8.300 nan 0.000 0.545 55 T N 2.258 116.601 114.554 -0.351 0.000 2.812 55 T HA 0.118 4.467 4.350 -0.000 0.000 0.264 55 T C 1.343 175.949 174.700 -0.157 0.000 1.042 55 T CA 0.515 62.490 62.100 -0.208 0.000 1.140 55 T CB -0.897 67.858 68.868 -0.188 0.000 0.870 55 T HN 0.641 nan 8.240 nan 0.000 0.445 56 G N 0.704 109.301 108.800 -0.339 0.000 2.732 56 G HA2 0.278 4.238 3.960 -0.000 0.000 0.244 56 G HA3 0.278 4.238 3.960 -0.000 0.000 0.244 56 G C -0.555 174.524 174.900 0.299 0.000 1.226 56 G CA -0.580 44.522 45.100 0.002 0.000 0.860 56 G HN 0.517 nan 8.290 nan 0.000 0.583 57 E N -1.194 119.151 120.200 0.243 0.000 2.283 57 E HA 0.385 4.734 4.350 -0.000 0.000 0.278 57 E C -0.843 175.874 176.600 0.194 0.000 1.027 57 E CA -0.351 56.160 56.400 0.184 0.000 0.843 57 E CB 1.367 31.133 29.700 0.110 0.000 1.062 57 E HN 0.083 nan 8.360 nan 0.000 0.401 58 V N 4.740 124.716 119.914 0.103 0.000 2.483 58 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 58 V C -0.539 175.579 176.094 0.040 0.000 1.027 58 V CA -0.649 61.671 62.300 0.034 0.000 0.855 58 V CB 1.539 33.281 31.823 -0.135 0.000 0.995 58 V HN 0.717 nan 8.190 nan 0.000 0.424 59 E N 3.853 124.099 120.200 0.077 0.000 2.293 59 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 59 E C -1.579 175.080 176.600 0.098 0.000 0.879 59 E CA -0.939 55.501 56.400 0.066 0.000 0.756 59 E CB 2.397 32.132 29.700 0.057 0.000 1.208 59 E HN 0.260 nan 8.360 nan 0.000 0.428 60 V N 2.768 122.720 119.914 0.064 0.000 2.488 60 V HA 0.343 4.462 4.120 -0.000 0.000 0.277 60 V C 0.334 176.464 176.094 0.059 0.000 1.046 60 V CA -0.281 62.062 62.300 0.073 0.000 0.986 60 V CB 0.678 32.513 31.823 0.020 0.000 0.989 60 V HN 0.613 nan 8.190 nan 0.000 0.475 61 V N 1.316 121.270 119.914 0.066 0.000 3.141 61 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 61 V C 0.834 176.934 176.094 0.010 0.000 1.157 61 V CA -0.633 61.684 62.300 0.028 0.000 1.041 61 V CB 1.862 33.695 31.823 0.017 0.000 1.071 61 V HN 0.534 nan 8.190 nan 0.000 0.441 62 D N 2.440 122.838 120.400 -0.004 0.000 2.127 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.190 62 D C 1.888 178.170 176.300 -0.030 0.000 1.000 62 D CA 2.776 56.768 54.000 -0.013 0.000 0.839 62 D CB -0.490 40.302 40.800 -0.013 0.000 0.955 62 D HN 0.954 nan 8.370 nan 0.000 0.446 63 G N -1.792 106.977 108.800 -0.051 0.000 2.920 63 G HA2 0.384 4.343 3.960 -0.000 0.000 0.208 63 G HA3 0.384 4.343 3.960 -0.000 0.000 0.208 63 G C 0.741 175.556 174.900 -0.142 0.000 1.159 63 G CA 0.839 45.881 45.100 -0.097 0.000 0.784 63 G HN 0.624 nan 8.290 nan 0.000 0.535 64 G N -0.328 108.428 108.800 -0.073 0.000 2.492 64 G HA2 0.412 4.372 3.960 -0.000 0.000 0.065 64 G HA3 0.412 4.372 3.960 -0.000 0.000 0.065 64 G C -1.041 173.956 174.900 0.162 0.000 0.956 64 G CA -0.115 44.974 45.100 -0.019 0.000 1.223 64 G HN 0.720 nan 8.290 nan 0.000 0.511 65 F N -0.440 119.437 119.950 -0.121 0.000 2.631 65 F HA 0.897 5.424 4.527 0.000 0.000 0.308 65 F C -0.587 175.178 175.800 -0.059 0.000 1.097 65 F CA -1.621 56.321 58.000 -0.096 0.000 0.952 65 F CB 1.553 40.474 39.000 -0.130 0.000 1.307 65 F HN 0.428 nan 8.300 nan 0.000 0.450 66 R N 1.647 122.195 120.500 0.080 0.000 2.294 66 R HA 0.720 5.060 4.340 -0.000 0.000 0.319 66 R C -1.605 174.759 176.300 0.108 0.000 0.984 66 R CA -0.856 55.265 56.100 0.034 0.000 0.861 66 R CB 1.952 32.276 30.300 0.040 0.000 1.104 66 R HN 0.672 nan 8.270 nan 0.000 0.451 67 V N 4.078 124.057 119.914 0.108 0.000 2.384 67 V HA 0.130 4.250 4.120 -0.000 0.000 0.287 67 V C 0.566 176.771 176.094 0.184 0.000 1.020 67 V CA -0.784 61.631 62.300 0.192 0.000 0.850 67 V CB 1.335 33.345 31.823 0.312 0.000 0.987 67 V HN 0.952 nan 8.190 nan 0.000 0.436 68 N N 3.645 122.468 118.700 0.205 0.000 2.677 68 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 68 N C 1.160 176.727 175.510 0.094 0.000 1.073 68 N CA 1.093 54.237 53.050 0.157 0.000 0.737 68 N CB -0.581 38.012 38.487 0.178 0.000 0.999 68 N HN 1.303 nan 8.380 nan 0.000 0.543 69 G N -1.334 107.512 108.800 0.076 0.000 2.424 69 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.207 69 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.207 69 G C -0.111 174.806 174.900 0.028 0.000 1.061 69 G CA 0.082 45.208 45.100 0.044 0.000 0.657 69 G HN 0.362 nan 8.290 nan 0.000 0.508 70 K N 1.590 122.009 120.400 0.032 0.000 2.249 70 K HA 0.499 4.819 4.320 -0.000 0.000 0.280 70 K C -0.017 176.570 176.600 -0.022 0.000 1.033 70 K CA -0.290 56.000 56.287 0.004 0.000 0.946 70 K CB 1.651 34.154 32.500 0.004 0.000 1.005 70 K HN 0.349 nan 8.250 nan 0.000 0.469 71 E N 2.330 122.501 120.200 -0.049 0.000 2.289 71 E HA 0.143 4.493 4.350 -0.000 0.000 0.278 71 E C -1.161 175.345 176.600 -0.156 0.000 1.032 71 E CA -0.552 55.788 56.400 -0.100 0.000 0.854 71 E CB 0.927 30.579 29.700 -0.080 0.000 1.046 71 E HN 0.204 nan 8.360 nan 0.000 0.409 72 V N 5.266 124.993 119.914 -0.312 0.000 2.378 72 V HA 0.243 4.363 4.120 -0.000 0.000 0.288 72 V C -0.266 175.538 176.094 -0.483 0.000 1.016 72 V CA -0.874 61.172 62.300 -0.422 0.000 0.840 72 V CB 1.439 32.838 31.823 -0.706 0.000 0.994 72 V HN 0.643 nan 8.190 nan 0.000 0.431 73 K N 2.918 123.147 120.400 -0.285 0.000 2.298 73 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 73 K C 0.313 176.674 176.600 -0.399 0.000 1.032 73 K CA 0.026 56.115 56.287 -0.330 0.000 0.958 73 K CB 1.022 33.398 32.500 -0.206 0.000 0.978 73 K HN 0.884 nan 8.250 nan 0.000 0.472 74 S N 2.047 117.426 115.700 -0.534 0.000 2.568 74 S HA 0.714 5.184 4.470 -0.000 0.000 0.293 74 S C -0.888 173.340 174.600 -0.620 0.000 1.089 74 S CA -0.918 57.068 58.200 -0.357 0.000 0.945 74 S CB 0.784 63.954 63.200 -0.049 0.000 1.077 74 S HN 0.361 nan 8.310 nan 0.000 0.485 75 F N 0.043 120.023 119.950 0.049 0.000 2.603 75 F HA 0.584 5.111 4.527 -0.000 0.000 0.317 75 F C 0.751 176.569 175.800 0.029 0.000 1.066 75 F CA -0.954 57.060 58.000 0.024 0.000 0.941 75 F CB 2.607 41.603 39.000 -0.006 0.000 1.291 75 F HN 0.590 nan 8.300 nan 0.000 0.472 76 S N 0.253 116.079 115.700 0.210 0.000 2.581 76 S HA 0.135 4.605 4.470 -0.000 0.000 0.245 76 S C -0.387 174.275 174.600 0.103 0.000 1.115 76 S CA -0.296 57.981 58.200 0.128 0.000 1.093 76 S CB -0.407 62.841 63.200 0.080 0.000 0.853 76 S HN 0.445 nan 8.310 nan 0.000 0.479 77 E N 2.902 123.166 120.200 0.106 0.000 2.344 77 E HA 0.220 4.570 4.350 -0.000 0.000 0.270 77 E C -1.872 174.763 176.600 0.058 0.000 1.021 77 E CA -2.023 54.398 56.400 0.035 0.000 0.887 77 E CB 0.859 30.524 29.700 -0.058 0.000 0.997 77 E HN 0.080 nan 8.360 nan 0.000 0.429 78 P HA 0.090 nan 4.420 nan 0.000 0.220 78 P C -0.313 177.025 177.300 0.063 0.000 1.154 78 P CA 0.281 63.404 63.100 0.038 0.000 0.837 78 P CB 0.380 32.079 31.700 -0.002 0.000 0.815 79 D N -1.137 119.285 120.400 0.037 0.000 2.466 79 D HA 0.499 5.139 4.640 -0.000 0.000 0.262 79 D C 0.220 176.533 176.300 0.023 0.000 1.177 79 D CA -0.741 53.301 54.000 0.071 0.000 1.035 79 D CB 0.874 41.682 40.800 0.013 0.000 1.105 79 D HN -0.096 nan 8.370 nan 0.000 0.551 80 A N -0.265 122.544 122.820 -0.018 0.000 2.635 80 A HA 0.182 4.501 4.320 -0.000 0.000 0.279 80 A C 1.146 178.568 177.584 -0.270 0.000 1.122 80 A CA 0.466 52.362 52.037 -0.235 0.000 0.965 80 A CB -0.343 18.295 19.000 -0.603 0.000 1.221 80 A HN 0.374 nan 8.150 nan 0.000 0.566 81 S N -0.736 114.869 115.700 -0.159 0.000 2.524 81 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 81 S C 1.300 175.795 174.600 -0.175 0.000 0.987 81 S CA 0.730 58.849 58.200 -0.135 0.000 0.909 81 S CB -0.006 63.156 63.200 -0.064 0.000 0.781 81 S HN 0.212 nan 8.310 nan 0.000 0.521 82 K N 0.703 120.973 120.400 -0.217 0.000 2.353 82 K HA 0.469 4.788 4.320 -0.000 0.000 0.195 82 K C 0.002 176.367 176.600 -0.392 0.000 1.031 82 K CA -0.153 55.994 56.287 -0.234 0.000 1.079 82 K CB -0.063 32.337 32.500 -0.166 0.000 0.857 82 K HN 0.377 nan 8.250 nan 0.000 0.535 83 L N 2.913 123.768 121.223 -0.614 0.000 2.485 83 L HA 0.091 4.430 4.340 -0.000 0.000 0.275 83 L C -1.687 174.606 176.870 -0.963 0.000 1.207 83 L CA -1.212 52.965 54.840 -1.105 0.000 0.855 83 L CB 0.396 41.334 42.059 -1.869 0.000 1.114 83 L HN -0.010 nan 8.230 nan 0.000 0.485 84 P HA -0.013 nan 4.420 nan 0.000 0.220 84 P C 0.442 177.711 177.300 -0.052 0.000 1.778 84 P CA 0.109 62.984 63.100 -0.375 0.000 0.912 84 P CB -0.293 31.235 31.700 -0.287 0.000 1.861 85 W N 0.925 122.153 121.300 -0.121 0.000 2.425 85 W HA -0.091 4.569 4.660 -0.001 0.000 0.277 85 W C 2.291 178.789 176.519 -0.035 0.000 1.231 85 W CA 0.033 57.339 57.345 -0.065 0.000 1.248 85 W CB -0.122 29.315 29.460 -0.038 0.000 1.117 85 W HN 0.154 nan 8.180 nan 0.000 0.568 86 K N 0.856 121.366 120.400 0.183 0.000 2.031 86 K HA -0.174 4.145 4.320 -0.000 0.000 0.205 86 K C 1.343 177.992 176.600 0.082 0.000 1.049 86 K CA 1.944 58.293 56.287 0.103 0.000 0.939 86 K CB -0.490 32.044 32.500 0.057 0.000 0.717 86 K HN -0.085 nan 8.250 nan 0.000 0.438 87 D N 1.020 121.463 120.400 0.072 0.000 2.218 87 D HA -0.103 4.536 4.640 -0.000 0.000 0.204 87 D C 1.771 178.124 176.300 0.089 0.000 0.976 87 D CA 0.982 55.022 54.000 0.067 0.000 0.853 87 D CB 0.114 40.949 40.800 0.058 0.000 0.939 87 D HN 0.310 nan 8.370 nan 0.000 0.481 88 L N -0.047 121.254 121.223 0.131 0.000 2.607 88 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 88 L C -0.216 176.702 176.870 0.081 0.000 1.123 88 L CA -0.134 54.786 54.840 0.133 0.000 0.890 88 L CB -0.132 42.062 42.059 0.225 0.000 1.103 88 L HN -0.118 nan 8.230 nan 0.000 0.468 89 N N 0.748 119.489 118.700 0.069 0.000 2.738 89 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 89 N C -0.386 175.119 175.510 -0.009 0.000 1.047 89 N CA 0.548 53.615 53.050 0.029 0.000 0.707 89 N CB -1.212 37.284 38.487 0.014 0.000 0.937 89 N HN 0.088 nan 8.380 nan 0.000 0.545 90 I N 0.610 121.166 120.570 -0.024 0.000 2.581 90 I HA -0.016 4.153 4.170 -0.000 0.000 0.285 90 I C 1.516 177.556 176.117 -0.128 0.000 1.129 90 I CA 0.158 61.372 61.300 -0.144 0.000 1.397 90 I CB 0.445 38.227 38.000 -0.364 0.000 1.399 90 I HN 0.154 nan 8.210 nan 0.000 0.537 91 D N 5.678 126.004 120.400 -0.124 0.000 2.091 91 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 91 D C 0.491 176.716 176.300 -0.124 0.000 0.980 91 D CA 1.439 55.379 54.000 -0.101 0.000 0.831 91 D CB 0.391 41.141 40.800 -0.084 0.000 0.987 91 D HN 0.294 nan 8.370 nan 0.000 0.460 92 V N 1.113 120.927 119.914 -0.167 0.000 2.760 92 V HA 0.300 4.420 4.120 -0.000 0.000 0.309 92 V C -0.104 175.825 176.094 -0.274 0.000 1.077 92 V CA -0.950 61.245 62.300 -0.175 0.000 0.910 92 V CB 2.750 34.501 31.823 -0.119 0.000 1.008 92 V HN -0.237 nan 8.190 nan 0.000 0.424 93 V N 5.230 124.953 119.914 -0.318 0.000 2.407 93 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 93 V C 0.036 175.980 176.094 -0.251 0.000 1.037 93 V CA -0.428 61.618 62.300 -0.425 0.000 0.900 93 V CB 1.566 32.998 31.823 -0.653 0.000 0.983 93 V HN 0.659 nan 8.190 nan 0.000 0.459 94 L N 4.316 125.430 121.223 -0.183 0.000 2.295 94 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 94 L C 0.326 177.169 176.870 -0.044 0.000 1.079 94 L CA -0.258 54.536 54.840 -0.076 0.000 0.830 94 L CB 0.880 42.926 42.059 -0.021 0.000 1.200 94 L HN 0.644 nan 8.230 nan 0.000 0.438 95 E N 3.026 123.219 120.200 -0.011 0.000 2.001 95 E HA 0.164 4.513 4.350 -0.000 0.000 0.279 95 E C -0.374 176.313 176.600 0.145 0.000 1.045 95 E CA -0.338 56.104 56.400 0.071 0.000 0.833 95 E CB 0.412 30.185 29.700 0.122 0.000 1.077 95 E HN 0.558 nan 8.360 nan 0.000 0.397 96 C N 2.862 122.262 119.300 0.167 0.000 3.115 96 C HA 0.153 4.613 4.460 -0.000 0.000 0.277 96 C C 1.747 176.840 174.990 0.172 0.000 1.460 96 C CA 0.248 59.366 59.018 0.166 0.000 1.789 96 C CB -1.197 26.637 27.740 0.157 0.000 2.674 96 C HN 0.808 nan 8.230 nan 0.000 0.582 97 T N -2.158 112.533 114.554 0.229 0.000 2.942 97 T HA 0.268 4.618 4.350 -0.000 0.000 0.265 97 T C 1.840 176.520 174.700 -0.033 0.000 1.062 97 T CA 1.669 63.911 62.100 0.237 0.000 1.139 97 T CB -0.207 68.965 68.868 0.506 0.000 0.883 97 T HN 1.076 nan 8.240 nan 0.000 0.468 98 G N 0.497 109.284 108.800 -0.021 0.000 2.175 98 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 98 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 98 G C 0.398 175.117 174.900 -0.301 0.000 0.982 98 G CA 0.170 45.141 45.100 -0.214 0.000 0.641 98 G HN 0.527 nan 8.290 nan 0.000 0.527 99 F N -0.453 119.589 119.950 0.153 0.000 2.678 99 F HA 0.482 5.009 4.527 -0.000 0.000 0.305 99 F C 1.193 176.853 175.800 -0.234 0.000 1.090 99 F CA -0.328 57.651 58.000 -0.035 0.000 1.272 99 F CB 0.326 39.271 39.000 -0.092 0.000 1.060 99 F HN 0.241 nan 8.300 nan 0.000 0.576 100 Y N -0.732 119.694 120.300 0.210 0.000 2.698 100 Y HA 0.141 4.691 4.550 -0.000 0.000 0.261 100 Y C 1.117 177.095 175.900 0.130 0.000 1.104 100 Y CA -0.729 57.470 58.100 0.165 0.000 1.145 100 Y CB -0.090 38.484 38.460 0.190 0.000 1.191 100 Y HN -0.103 nan 8.280 nan 0.000 0.564 101 T N -2.066 112.600 114.554 0.186 0.000 4.309 101 T HA 0.300 4.650 4.350 -0.000 0.000 0.242 101 T C -0.509 174.258 174.700 0.112 0.000 1.142 101 T CA -0.025 62.159 62.100 0.139 0.000 1.042 101 T CB -0.447 68.475 68.868 0.089 0.000 1.366 101 T HN 0.356 nan 8.240 nan 0.000 0.942 102 D N -0.179 120.300 120.400 0.132 0.000 2.745 102 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 102 D C 0.685 177.055 176.300 0.117 0.000 1.237 102 D CA -0.739 53.323 54.000 0.103 0.000 0.781 102 D CB 1.452 42.300 40.800 0.079 0.000 1.575 102 D HN 0.052 nan 8.370 nan 0.000 0.482 103 K N 1.906 122.363 120.400 0.095 0.000 2.032 103 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 103 K C 0.890 177.547 176.600 0.096 0.000 1.048 103 K CA 2.111 58.454 56.287 0.094 0.000 0.927 103 K CB -0.131 32.413 32.500 0.073 0.000 0.712 103 K HN 0.429 nan 8.250 nan 0.000 0.441 104 D N 0.263 120.711 120.400 0.081 0.000 2.117 104 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 104 D C 1.749 178.105 176.300 0.092 0.000 0.982 104 D CA 1.022 55.066 54.000 0.073 0.000 0.828 104 D CB -0.052 40.780 40.800 0.054 0.000 0.967 104 D HN 0.320 nan 8.370 nan 0.000 0.464 105 K N 0.542 121.009 120.400 0.111 0.000 2.026 105 K HA -0.060 4.259 4.320 -0.000 0.000 0.208 105 K C 1.973 178.730 176.600 0.263 0.000 1.048 105 K CA 1.168 57.548 56.287 0.154 0.000 0.929 105 K CB -0.035 32.535 32.500 0.117 0.000 0.713 105 K HN -0.008 nan 8.250 nan 0.000 0.439 106 A N 0.544 123.516 122.820 0.253 0.000 2.125 106 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 106 A C 1.847 179.530 177.584 0.164 0.000 1.156 106 A CA 1.236 53.420 52.037 0.245 0.000 0.671 106 A CB -0.346 18.802 19.000 0.247 0.000 0.794 106 A HN 0.385 nan 8.150 nan 0.000 0.459 107 Q N -0.499 119.377 119.800 0.127 0.000 2.437 107 Q HA 0.083 4.422 4.340 -0.000 0.000 0.210 107 Q C 1.923 177.967 176.000 0.074 0.000 0.972 107 Q CA 1.004 56.867 55.803 0.100 0.000 0.903 107 Q CB -0.483 28.303 28.738 0.080 0.000 0.967 107 Q HN 0.640 nan 8.270 nan 0.000 0.486 108 A N 0.198 123.037 122.820 0.032 0.000 1.873 108 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 108 A C 1.658 179.219 177.584 -0.040 0.000 1.193 108 A CA 1.897 53.911 52.037 -0.039 0.000 0.629 108 A CB -1.013 17.939 19.000 -0.081 0.000 0.826 108 A HN 0.545 nan 8.150 nan 0.000 0.447 109 H N -0.379 118.745 119.070 0.091 0.000 2.422 109 H HA -0.110 4.445 4.556 -0.000 0.000 0.298 109 H C 2.100 177.554 175.328 0.209 0.000 1.098 109 H CA 1.653 57.833 56.048 0.221 0.000 1.315 109 H CB -0.315 29.568 29.762 0.202 0.000 1.382 109 H HN 0.415 nan 8.280 nan 0.000 0.523 110 I N 0.884 121.591 120.570 0.227 0.000 2.406 110 I HA -0.139 4.031 4.170 -0.000 0.000 0.249 110 I C 2.086 178.269 176.117 0.111 0.000 1.122 110 I CA 0.762 62.152 61.300 0.149 0.000 1.431 110 I CB -0.803 37.261 38.000 0.106 0.000 1.087 110 I HN 0.248 nan 8.210 nan 0.000 0.424 111 E N 1.440 121.690 120.200 0.083 0.000 2.110 111 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 111 E C 2.252 178.880 176.600 0.046 0.000 0.988 111 E CA 1.349 57.778 56.400 0.048 0.000 0.804 111 E CB -0.121 29.593 29.700 0.023 0.000 0.745 111 E HN 0.465 nan 8.360 nan 0.000 0.458 112 A N 0.140 122.999 122.820 0.064 0.000 2.121 112 A HA 0.094 4.413 4.320 -0.000 0.000 0.218 112 A C 1.879 179.533 177.584 0.118 0.000 1.154 112 A CA 1.326 53.380 52.037 0.027 0.000 0.679 112 A CB -0.152 18.803 19.000 -0.074 0.000 0.795 112 A HN 0.398 nan 8.150 nan 0.000 0.458 113 G N -2.953 105.953 108.800 0.177 0.000 2.227 113 G HA2 0.240 4.200 3.960 -0.000 0.000 0.168 113 G HA3 0.240 4.200 3.960 -0.000 0.000 0.168 113 G C 0.379 175.379 174.900 0.166 0.000 1.006 113 G CA 0.103 45.298 45.100 0.158 0.000 0.684 113 G HN 1.372 nan 8.290 nan 0.000 0.489 114 A N 0.078 123.024 122.820 0.209 0.000 2.366 114 A HA 0.726 5.046 4.320 -0.000 0.000 0.249 114 A C 1.205 178.807 177.584 0.030 0.000 1.084 114 A CA 1.161 53.224 52.037 0.043 0.000 0.794 114 A CB 0.456 19.405 19.000 -0.085 0.000 1.034 114 A HN 0.278 nan 8.150 nan 0.000 0.491 115 K N -0.267 120.122 120.400 -0.018 0.000 2.211 115 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 115 K C 0.038 176.636 176.600 -0.003 0.000 1.052 115 K CA 1.145 57.428 56.287 -0.006 0.000 0.973 115 K CB 0.109 32.596 32.500 -0.020 0.000 0.766 115 K HN 0.659 nan 8.250 nan 0.000 0.466 116 K N -0.225 120.160 120.400 -0.025 0.000 2.556 116 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 116 K C -1.630 174.949 176.600 -0.035 0.000 0.966 116 K CA -0.834 55.445 56.287 -0.013 0.000 0.865 116 K CB 3.000 35.490 32.500 -0.017 0.000 1.444 116 K HN -0.312 nan 8.250 nan 0.000 0.433 117 V N 2.195 122.108 119.914 -0.001 0.000 2.577 117 V HA 0.381 4.500 4.120 -0.000 0.000 0.303 117 V C -1.302 174.800 176.094 0.015 0.000 1.042 117 V CA -0.894 61.398 62.300 -0.012 0.000 0.872 117 V CB 1.672 33.537 31.823 0.070 0.000 0.998 117 V HN 0.555 nan 8.190 nan 0.000 0.423 118 L N 6.537 127.756 121.223 -0.007 0.000 2.298 118 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 118 L C -0.513 176.384 176.870 0.045 0.000 1.013 118 L CA 0.161 55.016 54.840 0.025 0.000 0.824 118 L CB 1.071 43.134 42.059 0.008 0.000 1.221 118 L HN 0.553 nan 8.230 nan 0.000 0.418 119 I N 3.868 124.490 120.570 0.087 0.000 2.365 119 I HA 0.232 4.401 4.170 -0.000 0.000 0.291 119 I C 0.677 176.879 176.117 0.142 0.000 1.004 119 I CA -0.156 61.217 61.300 0.122 0.000 1.311 119 I CB 1.541 39.627 38.000 0.143 0.000 1.401 119 I HN 0.783 nan 8.210 nan 0.000 0.491 120 S N 5.176 120.975 115.700 0.166 0.000 3.149 120 S HA 0.726 5.196 4.470 -0.000 0.000 0.228 120 S C -0.059 174.722 174.600 0.302 0.000 1.393 120 S CA -0.398 57.955 58.200 0.254 0.000 1.224 120 S CB -0.226 63.115 63.200 0.236 0.000 1.112 120 S HN 0.789 nan 8.310 nan 0.000 0.502 121 A N 1.097 124.057 122.820 0.233 0.000 2.549 121 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 121 A C -3.340 174.315 177.584 0.118 0.000 1.034 121 A CA -1.437 50.684 52.037 0.140 0.000 0.655 121 A CB 0.032 19.084 19.000 0.086 0.000 1.299 121 A HN 0.312 nan 8.150 nan 0.000 0.427 122 P HA 0.422 nan 4.420 nan 0.000 0.267 122 P C -0.359 176.983 177.300 0.069 0.000 1.200 122 P CA 0.556 63.695 63.100 0.066 0.000 0.772 122 P CB 0.808 32.532 31.700 0.039 0.000 0.855 123 A N 1.497 124.359 122.820 0.071 0.000 2.515 123 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 123 A C -0.100 177.522 177.584 0.063 0.000 1.059 123 A CA -0.441 51.641 52.037 0.075 0.000 0.698 123 A CB 0.917 19.975 19.000 0.095 0.000 1.289 123 A HN 0.530 nan 8.150 nan 0.000 0.404 124 T N -0.559 114.031 114.554 0.060 0.000 2.847 124 T HA 0.786 5.136 4.350 -0.000 0.000 0.279 124 T C 0.747 175.479 174.700 0.053 0.000 0.984 124 T CA 0.309 62.439 62.100 0.050 0.000 0.988 124 T CB 1.170 70.064 68.868 0.043 0.000 1.040 124 T HN 2.681 nan 8.240 nan 0.000 0.528 125 G N 0.584 109.411 108.800 0.045 0.000 2.566 125 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.599 125 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.599 125 G C -0.812 174.114 174.900 0.042 0.000 1.292 125 G CA -0.279 44.848 45.100 0.045 0.000 0.922 125 G HN 1.023 nan 8.290 nan 0.000 0.514 126 D N 0.590 121.014 120.400 0.041 0.000 2.551 126 D HA 0.473 5.113 4.640 -0.000 0.000 0.223 126 D C 0.255 176.581 176.300 0.044 0.000 1.144 126 D CA 0.105 54.128 54.000 0.038 0.000 1.025 126 D CB -0.756 40.064 40.800 0.034 0.000 1.085 126 D HN 1.000 nan 8.370 nan 0.000 0.506 127 L N -0.527 120.723 121.223 0.046 0.000 2.465 127 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 127 L C -0.504 176.395 176.870 0.049 0.000 0.988 127 L CA -1.175 53.696 54.840 0.052 0.000 0.827 127 L CB 0.997 43.094 42.059 0.063 0.000 1.397 127 L HN -0.232 nan 8.230 nan 0.000 0.410 128 K N 0.259 120.690 120.400 0.052 0.000 2.218 128 K HA 0.644 4.963 4.320 -0.000 0.000 0.276 128 K C -0.634 176.002 176.600 0.060 0.000 1.022 128 K CA -0.359 55.958 56.287 0.050 0.000 0.946 128 K CB 1.031 33.562 32.500 0.051 0.000 1.000 128 K HN 0.730 nan 8.250 nan 0.000 0.468 129 T N 3.740 118.326 114.554 0.053 0.000 2.758 129 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 129 T C -0.394 174.342 174.700 0.061 0.000 0.981 129 T CA -0.612 61.525 62.100 0.062 0.000 0.965 129 T CB 0.418 69.318 68.868 0.054 0.000 0.927 129 T HN 0.251 nan 8.240 nan 0.000 0.448 130 I N 3.922 124.541 120.570 0.082 0.000 2.447 130 I HA 0.363 4.532 4.170 -0.000 0.000 0.287 130 I C -0.366 175.813 176.117 0.104 0.000 1.023 130 I CA -0.946 60.406 61.300 0.087 0.000 1.083 130 I CB 1.759 39.830 38.000 0.117 0.000 1.245 130 I HN 0.311 nan 8.210 nan 0.000 0.434 131 V N 7.138 127.101 119.914 0.081 0.000 2.311 131 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 131 V C 0.073 176.236 176.094 0.114 0.000 1.022 131 V CA -0.757 61.602 62.300 0.098 0.000 0.830 131 V CB 1.160 33.014 31.823 0.051 0.000 1.012 131 V HN 0.499 nan 8.190 nan 0.000 0.452 132 F N 5.208 125.170 119.950 0.019 0.000 2.623 132 F HA -0.017 4.509 4.527 -0.000 0.000 0.386 132 F C 1.416 177.252 175.800 0.060 0.000 1.068 132 F CA 1.596 59.590 58.000 -0.010 0.000 1.265 132 F CB -0.205 38.716 39.000 -0.131 0.000 1.026 132 F HN 0.823 nan 8.300 nan 0.000 0.568 133 N N 1.685 120.191 118.700 -0.324 0.000 2.909 133 N HA -0.244 4.496 4.740 -0.000 0.000 0.242 133 N C 0.602 176.069 175.510 -0.072 0.000 0.975 133 N CA 1.045 54.026 53.050 -0.115 0.000 0.921 133 N CB -0.838 37.691 38.487 0.070 0.000 1.112 133 N HN 0.695 nan 8.380 nan 0.000 0.581 134 T N -0.759 113.746 114.554 -0.082 0.000 3.087 134 T HA 0.073 4.423 4.350 -0.000 0.000 0.237 134 T C 1.091 175.700 174.700 -0.151 0.000 0.990 134 T CA 1.025 63.062 62.100 -0.106 0.000 1.160 134 T CB 0.105 68.924 68.868 -0.082 0.000 0.923 134 T HN 0.463 nan 8.240 nan 0.000 0.442 135 N N 1.111 119.722 118.700 -0.149 0.000 2.301 135 N HA -0.029 4.710 4.740 -0.000 0.000 0.247 135 N C 0.933 176.328 175.510 -0.191 0.000 1.347 135 N CA -0.161 52.788 53.050 -0.169 0.000 0.844 135 N CB -0.689 37.747 38.487 -0.085 0.000 1.332 135 N HN 0.566 nan 8.380 nan 0.000 0.494 136 H N -0.058 118.840 119.070 -0.286 0.000 2.521 136 H HA 0.055 4.611 4.556 -0.000 0.000 0.286 136 H C 0.439 175.614 175.328 -0.255 0.000 1.034 136 H CA 0.702 56.561 56.048 -0.316 0.000 1.278 136 H CB 0.091 29.457 29.762 -0.659 0.000 1.386 136 H HN 0.302 nan 8.280 nan 0.000 0.567 137 Q N 0.601 119.987 119.800 -0.692 0.000 2.482 137 Q HA -0.011 4.328 4.340 -0.000 0.000 0.209 137 Q C 1.313 177.247 176.000 -0.111 0.000 0.961 137 Q CA 0.167 55.758 55.803 -0.354 0.000 0.945 137 Q CB 0.258 28.738 28.738 -0.429 0.000 1.012 137 Q HN 0.675 nan 8.270 nan 0.000 0.515 138 E N 0.220 120.368 120.200 -0.088 0.000 2.347 138 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 138 E C -0.143 176.481 176.600 0.040 0.000 1.008 138 E CA 0.171 56.558 56.400 -0.021 0.000 0.852 138 E CB 0.233 29.921 29.700 -0.020 0.000 0.783 138 E HN 0.308 nan 8.360 nan 0.000 0.505 139 L N 1.977 123.262 121.223 0.104 0.000 2.319 139 L HA 0.048 4.387 4.340 -0.000 0.000 0.280 139 L C 0.503 177.448 176.870 0.125 0.000 1.099 139 L CA -0.339 54.589 54.840 0.147 0.000 0.828 139 L CB 0.676 42.888 42.059 0.255 0.000 1.150 139 L HN 0.050 nan 8.230 nan 0.000 0.442 140 D N 0.356 120.796 120.400 0.068 0.000 2.433 140 D HA 0.163 4.803 4.640 -0.000 0.000 0.211 140 D C 1.177 177.486 176.300 0.015 0.000 1.114 140 D CA 0.382 54.405 54.000 0.039 0.000 0.837 140 D CB 0.893 41.709 40.800 0.027 0.000 0.984 140 D HN 0.657 nan 8.370 nan 0.000 0.505 141 G N 0.376 109.185 108.800 0.014 0.000 2.195 141 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.246 141 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.246 141 G C 1.156 176.057 174.900 0.001 0.000 0.984 141 G CA 0.592 45.686 45.100 -0.009 0.000 0.633 141 G HN 0.736 nan 8.290 nan 0.000 0.525 142 S N -0.208 115.499 115.700 0.012 0.000 2.558 142 S HA 0.356 4.826 4.470 -0.000 0.000 0.217 142 S C 0.584 175.197 174.600 0.022 0.000 0.975 142 S CA 0.833 59.041 58.200 0.014 0.000 0.912 142 S CB 0.333 63.542 63.200 0.015 0.000 0.776 142 S HN 0.493 nan 8.310 nan 0.000 0.526 143 E N 2.140 122.358 120.200 0.028 0.000 2.360 143 E HA 0.294 4.644 4.350 -0.000 0.000 0.269 143 E C 1.207 177.827 176.600 0.034 0.000 1.022 143 E CA 0.488 56.910 56.400 0.037 0.000 0.887 143 E CB 1.021 30.750 29.700 0.049 0.000 0.990 143 E HN 0.466 nan 8.360 nan 0.000 0.426 144 T N -1.604 112.974 114.554 0.040 0.000 3.038 144 T HA 0.181 4.531 4.350 -0.000 0.000 0.244 144 T C 0.532 175.263 174.700 0.052 0.000 1.016 144 T CA -0.166 61.959 62.100 0.042 0.000 1.098 144 T CB 0.337 69.233 68.868 0.046 0.000 0.954 144 T HN 0.156 nan 8.240 nan 0.000 0.469 145 V N 2.118 122.068 119.914 0.061 0.000 2.531 145 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 145 V C -0.887 175.250 176.094 0.072 0.000 1.034 145 V CA -0.836 61.509 62.300 0.074 0.000 0.865 145 V CB 1.929 33.805 31.823 0.089 0.000 0.995 145 V HN 0.292 nan 8.190 nan 0.000 0.424 146 V N 2.754 122.713 119.914 0.075 0.000 2.925 146 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 146 V C -0.135 176.011 176.094 0.088 0.000 1.104 146 V CA -0.559 61.788 62.300 0.079 0.000 0.954 146 V CB 2.378 34.249 31.823 0.081 0.000 1.022 146 V HN 0.850 nan 8.190 nan 0.000 0.427 147 S N 1.820 117.575 115.700 0.092 0.000 2.525 147 S HA 0.582 5.052 4.470 -0.000 0.000 0.290 147 S C 0.948 175.616 174.600 0.114 0.000 1.152 147 S CA 0.205 58.468 58.200 0.105 0.000 1.072 147 S CB 1.468 64.728 63.200 0.100 0.000 1.027 147 S HN 1.150 nan 8.310 nan 0.000 0.500 148 G N 2.428 111.310 108.800 0.137 0.000 3.314 148 G HA2 0.507 4.466 3.960 -0.000 0.000 0.238 148 G HA3 0.507 4.466 3.960 -0.000 0.000 0.238 148 G C 0.794 175.838 174.900 0.241 0.000 1.184 148 G CA 0.378 45.565 45.100 0.145 0.000 0.806 148 G HN 1.563 nan 8.290 nan 0.000 0.536 149 A N -0.268 122.672 122.820 0.199 0.000 6.082 149 A HA 0.047 4.366 4.320 -0.000 0.000 0.269 149 A C 0.983 178.691 177.584 0.208 0.000 2.078 149 A CA 1.024 53.167 52.037 0.177 0.000 0.711 149 A CB -1.607 17.478 19.000 0.141 0.000 1.114 149 A HN 1.996 nan 8.150 nan 0.000 0.371 150 S N -1.901 113.838 115.700 0.066 0.000 2.766 150 S HA 0.542 5.012 4.470 -0.000 0.000 0.307 150 S C 1.442 175.851 174.600 -0.319 0.000 1.121 150 S CA 0.323 58.400 58.200 -0.204 0.000 0.980 150 S CB 0.924 64.050 63.200 -0.123 0.000 1.159 150 S HN 2.387 nan 8.310 nan 0.000 0.546 151 C N -0.223 118.737 119.300 -0.566 0.000 2.432 151 C HA 0.023 4.482 4.460 -0.000 0.000 0.277 151 C C 2.552 177.476 174.990 -0.110 0.000 1.249 151 C CA 1.308 60.212 59.018 -0.191 0.000 1.725 151 C CB -2.266 25.464 27.740 -0.016 0.000 2.028 151 C HN 0.891 nan 8.230 nan 0.000 0.477 152 T N 1.567 116.068 114.554 -0.088 0.000 2.777 152 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 152 T C 1.878 176.436 174.700 -0.237 0.000 1.040 152 T CA 2.362 64.315 62.100 -0.244 0.000 1.141 152 T CB -0.733 68.157 68.868 0.038 0.000 0.868 152 T HN 0.716 nan 8.240 nan 0.000 0.444 153 T N 2.567 117.057 114.554 -0.107 0.000 2.759 153 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 153 T C 1.936 176.595 174.700 -0.068 0.000 1.042 153 T CA 0.962 63.023 62.100 -0.065 0.000 1.140 153 T CB -0.356 68.507 68.868 -0.007 0.000 0.864 153 T HN 0.412 nan 8.240 nan 0.000 0.455 154 N N 1.074 119.753 118.700 -0.035 0.000 2.244 154 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 154 N C 2.256 177.711 175.510 -0.092 0.000 1.016 154 N CA 1.525 54.581 53.050 0.010 0.000 0.866 154 N CB -0.162 38.423 38.487 0.164 0.000 0.980 154 N HN 0.537 nan 8.380 nan 0.000 0.430 155 S N 0.634 116.163 115.700 -0.285 0.000 2.406 155 S HA -0.053 4.416 4.470 -0.000 0.000 0.228 155 S C 1.940 176.419 174.600 -0.202 0.000 1.020 155 S CA 0.361 58.358 58.200 -0.338 0.000 0.965 155 S CB -0.192 62.437 63.200 -0.951 0.000 0.798 155 S HN 0.188 nan 8.310 nan 0.000 0.488 156 L N 1.704 122.809 121.223 -0.196 0.000 2.127 156 L HA 0.455 4.795 4.340 -0.000 0.000 0.203 156 L C 2.637 179.433 176.870 -0.124 0.000 1.080 156 L CA 1.411 56.176 54.840 -0.125 0.000 0.768 156 L CB -1.236 40.762 42.059 -0.101 0.000 0.924 156 L HN 0.299 nan 8.230 nan 0.000 0.444 157 A N 1.073 123.816 122.820 -0.128 0.000 1.883 157 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 157 A C -0.076 177.388 177.584 -0.200 0.000 1.186 157 A CA 2.072 54.035 52.037 -0.125 0.000 0.624 157 A CB -2.197 16.751 19.000 -0.086 0.000 0.822 157 A HN 0.510 nan 8.150 nan 0.000 0.444 158 P HA -0.042 nan 4.420 nan 0.000 0.219 158 P C 1.582 178.511 177.300 -0.620 0.000 1.150 158 P CA 1.244 63.998 63.100 -0.578 0.000 0.814 158 P CB -0.223 30.872 31.700 -1.008 0.000 0.787 159 V N 1.246 120.878 119.914 -0.470 0.000 2.295 159 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 159 V C 2.841 178.919 176.094 -0.028 0.000 1.049 159 V CA 2.417 64.661 62.300 -0.093 0.000 1.024 159 V CB -1.815 30.069 31.823 0.102 0.000 0.648 159 V HN 0.105 nan 8.190 nan 0.000 0.447 160 A N -0.243 122.544 122.820 -0.054 0.000 1.969 160 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 160 A C 2.311 179.884 177.584 -0.019 0.000 1.169 160 A CA 1.972 53.999 52.037 -0.017 0.000 0.635 160 A CB -0.440 18.543 19.000 -0.027 0.000 0.810 160 A HN 0.555 nan 8.150 nan 0.000 0.445 161 K N -0.249 120.115 120.400 -0.061 0.000 2.057 161 K HA -0.081 4.238 4.320 -0.000 0.000 0.207 161 K C 1.721 178.303 176.600 -0.030 0.000 1.049 161 K CA 1.621 57.874 56.287 -0.057 0.000 0.931 161 K CB -0.249 32.195 32.500 -0.093 0.000 0.714 161 K HN 0.192 nan 8.250 nan 0.000 0.440 162 V N 1.599 121.503 119.914 -0.016 0.000 2.307 162 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 162 V C 2.311 178.461 176.094 0.094 0.000 1.045 162 V CA 1.605 63.920 62.300 0.025 0.000 1.024 162 V CB -0.383 31.481 31.823 0.068 0.000 0.651 162 V HN 0.328 nan 8.190 nan 0.000 0.449 163 L N 0.248 121.568 121.223 0.160 0.000 2.042 163 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 163 L C 2.427 179.432 176.870 0.226 0.000 1.076 163 L CA 2.246 57.257 54.840 0.286 0.000 0.749 163 L CB -0.660 41.498 42.059 0.165 0.000 0.893 163 L HN 0.438 nan 8.230 nan 0.000 0.432 164 N N -0.344 118.413 118.700 0.095 0.000 2.207 164 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 164 N C 1.478 176.993 175.510 0.008 0.000 1.020 164 N CA 1.188 54.269 53.050 0.052 0.000 0.858 164 N CB 0.059 38.558 38.487 0.019 0.000 0.991 164 N HN 0.138 nan 8.380 nan 0.000 0.427 165 D N -0.024 120.359 120.400 -0.028 0.000 2.097 165 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 165 D C 1.026 177.239 176.300 -0.146 0.000 0.989 165 D CA 1.179 55.134 54.000 -0.076 0.000 0.827 165 D CB -0.309 40.442 40.800 -0.082 0.000 0.966 165 D HN 0.364 nan 8.370 nan 0.000 0.456 166 D N -1.757 118.493 120.400 -0.250 0.000 2.240 166 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 166 D C 1.095 176.977 176.300 -0.696 0.000 0.963 166 D CA 0.565 54.204 54.000 -0.600 0.000 0.863 166 D CB 0.175 40.356 40.800 -1.032 0.000 0.973 166 D HN 0.211 nan 8.370 nan 0.000 0.501 167 F N -0.996 118.947 119.950 -0.010 0.000 2.834 167 F HA 0.374 4.901 4.527 -0.000 0.000 0.332 167 F C 0.871 176.668 175.800 -0.005 0.000 1.056 167 F CA 0.059 58.055 58.000 -0.005 0.000 1.178 167 F CB 0.725 39.725 39.000 -0.000 0.000 1.037 167 F HN -0.120 nan 8.300 nan 0.000 0.580 168 G N 2.516 111.399 108.800 0.139 0.000 3.421 168 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.656 168 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.656 168 G C -1.052 173.901 174.900 0.088 0.000 1.007 168 G CA -0.801 44.348 45.100 0.081 0.000 0.811 168 G HN 0.229 nan 8.290 nan 0.000 0.433 169 L N 4.283 125.545 121.223 0.064 0.000 2.315 169 L HA 0.572 4.912 4.340 -0.000 0.000 0.283 169 L C 1.311 178.199 176.870 0.030 0.000 1.089 169 L CA 0.066 54.935 54.840 0.049 0.000 0.833 169 L CB 1.398 43.480 42.059 0.039 0.000 1.170 169 L HN 0.442 nan 8.230 nan 0.000 0.442 170 V N 4.104 124.033 119.914 0.026 0.000 2.302 170 V HA 0.060 4.180 4.120 -0.000 0.000 0.243 170 V C 0.660 176.761 176.094 0.011 0.000 1.036 170 V CA 1.509 63.819 62.300 0.017 0.000 1.020 170 V CB -0.631 31.201 31.823 0.015 0.000 0.657 170 V HN 0.968 nan 8.190 nan 0.000 0.453 171 E N -1.561 118.645 120.200 0.010 0.000 2.417 171 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 171 E C -0.744 175.858 176.600 0.004 0.000 1.112 171 E CA -0.364 56.039 56.400 0.005 0.000 0.863 171 E CB 1.543 31.245 29.700 0.003 0.000 1.346 171 E HN 0.263 nan 8.360 nan 0.000 0.443 172 G N 0.610 109.411 108.800 0.001 0.000 2.655 172 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 172 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 172 G C -1.673 173.225 174.900 -0.003 0.000 1.485 172 G CA -0.870 44.230 45.100 -0.001 0.000 0.869 172 G HN 0.374 nan 8.290 nan 0.000 0.540 173 L N 1.341 122.561 121.223 -0.005 0.000 2.333 173 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 173 L C 0.063 176.928 176.870 -0.008 0.000 1.010 173 L CA -0.930 53.906 54.840 -0.007 0.000 0.818 173 L CB 2.424 44.479 42.059 -0.007 0.000 1.306 173 L HN 0.500 nan 8.230 nan 0.000 0.430 174 M N 1.101 120.696 119.600 -0.008 0.000 2.464 174 M HA 0.528 5.008 4.480 -0.000 0.000 0.308 174 M C -1.515 174.782 176.300 -0.005 0.000 1.127 174 M CA -0.191 55.104 55.300 -0.008 0.000 0.913 174 M CB 2.397 34.994 32.600 -0.006 0.000 1.689 174 M HN 0.528 nan 8.290 nan 0.000 0.445 175 T N 1.803 116.353 114.554 -0.006 0.000 2.937 175 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 175 T C -0.859 173.851 174.700 0.017 0.000 0.991 175 T CA -0.383 61.719 62.100 0.002 0.000 0.990 175 T CB 1.580 70.443 68.868 -0.008 0.000 0.991 175 T HN 0.683 nan 8.240 nan 0.000 0.440 176 T N 3.661 118.248 114.554 0.056 0.000 2.744 176 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 176 T C -0.107 174.656 174.700 0.104 0.000 0.957 176 T CA -0.609 61.558 62.100 0.112 0.000 1.002 176 T CB -0.342 68.671 68.868 0.242 0.000 0.919 176 T HN 0.352 nan 8.240 nan 0.000 0.468 177 I N 6.916 127.514 120.570 0.047 0.000 2.363 177 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 177 I C 0.485 176.643 176.117 0.068 0.000 1.075 177 I CA -0.161 61.163 61.300 0.041 0.000 1.333 177 I CB 0.216 38.206 38.000 -0.017 0.000 1.415 177 I HN 0.564 nan 8.210 nan 0.000 0.502 178 H N 6.121 125.183 119.070 -0.015 0.000 2.667 178 H HA 0.657 5.212 4.556 -0.001 0.000 0.353 178 H C -0.573 174.740 175.328 -0.025 0.000 1.072 178 H CA -0.994 55.033 56.048 -0.034 0.000 1.214 178 H CB 1.899 31.666 29.762 0.008 0.000 1.600 178 H HN 0.658 nan 8.280 nan 0.000 0.527 179 A N 4.296 127.159 122.820 0.073 0.000 2.555 179 A HA 0.118 4.438 4.320 -0.000 0.000 0.233 179 A C -0.397 177.314 177.584 0.211 0.000 1.060 179 A CA 0.057 52.118 52.037 0.040 0.000 0.759 179 A CB -0.576 18.323 19.000 -0.168 0.000 0.995 179 A HN 0.652 nan 8.150 nan 0.000 0.506 180 Y N 0.649 121.016 120.300 0.112 0.000 2.379 180 Y HA 0.525 5.075 4.550 -0.001 0.000 0.337 180 Y C 0.708 176.660 175.900 0.086 0.000 1.238 180 Y CA -0.358 57.789 58.100 0.079 0.000 1.405 180 Y CB 0.063 38.548 38.460 0.041 0.000 1.310 180 Y HN 0.725 nan 8.280 nan 0.000 0.569 181 T N -1.264 113.424 114.554 0.224 0.000 2.940 181 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 181 T C 1.083 175.890 174.700 0.179 0.000 1.045 181 T CA -0.536 61.650 62.100 0.144 0.000 1.018 181 T CB 1.340 70.269 68.868 0.102 0.000 1.151 181 T HN 0.922 nan 8.240 nan 0.000 0.529 182 G N 0.101 108.977 108.800 0.127 0.000 2.559 182 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 182 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 182 G C 0.976 175.945 174.900 0.114 0.000 1.126 182 G CA 0.686 45.860 45.100 0.124 0.000 0.778 182 G HN 0.939 nan 8.290 nan 0.000 0.543 183 D N -0.375 120.094 120.400 0.114 0.000 2.339 183 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 183 D C 0.804 177.237 176.300 0.221 0.000 1.050 183 D CA -0.112 53.971 54.000 0.138 0.000 0.856 183 D CB 0.002 40.876 40.800 0.124 0.000 0.922 183 D HN 0.271 nan 8.370 nan 0.000 0.518 184 Q N 0.444 120.340 119.800 0.160 0.000 2.368 184 Q HA 0.195 4.535 4.340 -0.000 0.000 0.237 184 Q C -0.260 175.811 176.000 0.117 0.000 0.987 184 Q CA -0.410 55.468 55.803 0.125 0.000 0.896 184 Q CB 0.789 29.578 28.738 0.085 0.000 1.241 184 Q HN 0.032 nan 8.270 nan 0.000 0.485 185 N N 0.149 118.906 118.700 0.096 0.000 2.524 185 N HA 0.095 4.835 4.740 -0.000 0.000 0.283 185 N C 0.407 175.917 175.510 -0.001 0.000 1.142 185 N CA 0.031 53.120 53.050 0.065 0.000 0.984 185 N CB 1.320 39.854 38.487 0.078 0.000 1.155 185 N HN 0.502 nan 8.380 nan 0.000 0.467 186 T N 0.542 115.095 114.554 -0.002 0.000 2.737 186 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 186 T C 0.506 175.181 174.700 -0.043 0.000 1.038 186 T CA 1.250 63.330 62.100 -0.034 0.000 1.144 186 T CB 0.072 68.935 68.868 -0.008 0.000 0.866 186 T HN 0.393 nan 8.240 nan 0.000 0.434 187 Q N 1.265 121.054 119.800 -0.019 0.000 2.387 187 Q HA 0.298 4.638 4.340 -0.000 0.000 0.273 187 Q C -1.164 174.832 176.000 -0.007 0.000 1.089 187 Q CA -0.713 55.079 55.803 -0.018 0.000 0.824 187 Q CB 1.280 30.013 28.738 -0.009 0.000 1.367 187 Q HN 0.214 nan 8.270 nan 0.000 0.443 188 D N 1.558 121.952 120.400 -0.010 0.000 2.793 188 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 188 D C -0.583 175.724 176.300 0.010 0.000 1.139 188 D CA 0.977 54.977 54.000 -0.001 0.000 0.838 188 D CB 0.199 40.996 40.800 -0.005 0.000 1.149 188 D HN 0.577 nan 8.370 nan 0.000 0.526 189 A N 3.661 126.496 122.820 0.025 0.000 2.608 189 A HA 0.561 4.881 4.320 -0.000 0.000 0.292 189 A C -2.847 174.769 177.584 0.053 0.000 1.066 189 A CA -1.381 50.675 52.037 0.032 0.000 0.676 189 A CB 1.146 20.165 19.000 0.031 0.000 1.277 189 A HN 0.225 nan 8.150 nan 0.000 0.413 190 P HA 0.058 nan 4.420 nan 0.000 0.261 190 P C -0.692 176.660 177.300 0.087 0.000 1.173 190 P CA 0.633 63.768 63.100 0.058 0.000 0.760 190 P CB 0.100 31.819 31.700 0.031 0.000 0.783 191 H N 3.681 122.757 119.070 0.010 0.000 2.467 191 H HA 0.159 4.715 4.556 -0.000 0.000 0.331 191 H C 1.424 176.764 175.328 0.020 0.000 1.120 191 H CA -0.597 55.459 56.048 0.015 0.000 1.270 191 H CB 1.184 30.952 29.762 0.010 0.000 1.466 191 H HN 0.414 nan 8.280 nan 0.000 0.504 192 R N 3.503 123.738 120.500 -0.442 0.000 2.083 192 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 192 R C 0.531 176.789 176.300 -0.071 0.000 1.137 192 R CA 1.547 57.513 56.100 -0.224 0.000 0.951 192 R CB 0.009 30.162 30.300 -0.245 0.000 0.851 192 R HN 0.529 nan 8.270 nan 0.000 0.434 193 K N -0.587 119.812 120.400 -0.001 0.000 2.458 193 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 193 K C 0.570 177.274 176.600 0.173 0.000 1.024 193 K CA 0.472 56.839 56.287 0.134 0.000 1.108 193 K CB 0.643 33.245 32.500 0.169 0.000 0.846 193 K HN 0.592 nan 8.250 nan 0.000 0.518 194 G N 2.238 111.160 108.800 0.203 0.000 2.143 194 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.249 194 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.249 194 G C -0.447 174.510 174.900 0.096 0.000 0.981 194 G CA 0.127 45.303 45.100 0.128 0.000 0.665 194 G HN 0.418 nan 8.290 nan 0.000 0.528 195 D N 0.435 120.894 120.400 0.098 0.000 2.365 195 D HA 0.348 4.988 4.640 -0.000 0.000 0.237 195 D C 1.445 177.679 176.300 -0.110 0.000 1.190 195 D CA -0.377 53.579 54.000 -0.073 0.000 0.867 195 D CB 0.517 41.188 40.800 -0.214 0.000 1.050 195 D HN 0.302 nan 8.370 nan 0.000 0.491 196 K N 2.230 122.599 120.400 -0.051 0.000 2.442 196 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 196 K C 1.667 178.232 176.600 -0.058 0.000 1.044 196 K CA 0.826 57.093 56.287 -0.035 0.000 0.948 196 K CB 0.532 33.022 32.500 -0.018 0.000 0.762 196 K HN 0.293 nan 8.250 nan 0.000 0.472 197 R N -0.469 119.974 120.500 -0.094 0.000 2.167 197 R HA 0.166 4.506 4.340 -0.000 0.000 0.201 197 R C 1.829 178.049 176.300 -0.132 0.000 1.024 197 R CA 0.178 56.224 56.100 -0.091 0.000 1.053 197 R CB 0.223 30.477 30.300 -0.077 0.000 0.987 197 R HN -0.005 nan 8.270 nan 0.000 0.493 198 R N 0.549 120.901 120.500 -0.246 0.000 2.285 198 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 198 R C 1.788 177.942 176.300 -0.244 0.000 1.068 198 R CA 0.864 56.758 56.100 -0.344 0.000 1.004 198 R CB -0.014 29.878 30.300 -0.681 0.000 0.873 198 R HN 0.146 nan 8.270 nan 0.000 0.467 199 A N 1.121 123.852 122.820 -0.149 0.000 2.119 199 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 199 A C 0.750 178.340 177.584 0.011 0.000 1.153 199 A CA 0.620 52.670 52.037 0.021 0.000 0.692 199 A CB 0.055 19.078 19.000 0.039 0.000 0.799 199 A HN 0.019 nan 8.150 nan 0.000 0.458 200 R N -0.511 119.972 120.500 -0.027 0.000 2.532 200 R HA 0.524 4.863 4.340 -0.000 0.000 0.272 200 R C 0.158 176.434 176.300 -0.040 0.000 1.032 200 R CA 0.045 56.129 56.100 -0.028 0.000 1.089 200 R CB 0.221 30.500 30.300 -0.035 0.000 1.098 200 R HN 0.182 nan 8.270 nan 0.000 0.526 201 A N 1.685 124.477 122.820 -0.046 0.000 2.532 201 A HA 0.149 4.469 4.320 -0.000 0.000 0.269 201 A C 1.462 178.973 177.584 -0.121 0.000 1.079 201 A CA 0.766 52.758 52.037 -0.074 0.000 0.800 201 A CB -0.288 18.674 19.000 -0.065 0.000 1.000 201 A HN 0.853 nan 8.150 nan 0.000 0.522 202 A N 3.189 125.901 122.820 -0.181 0.000 1.908 202 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 202 A C 2.050 179.390 177.584 -0.406 0.000 1.181 202 A CA 2.096 53.962 52.037 -0.285 0.000 0.627 202 A CB -0.370 18.388 19.000 -0.402 0.000 0.818 202 A HN 1.799 nan 8.150 nan 0.000 0.445 203 A N -1.370 121.182 122.820 -0.447 0.000 2.387 203 A HA 0.327 4.647 4.320 -0.000 0.000 0.234 203 A C 1.006 178.506 177.584 -0.138 0.000 1.253 203 A CA 0.244 52.058 52.037 -0.372 0.000 0.894 203 A CB 0.119 18.888 19.000 -0.386 0.000 0.963 203 A HN 0.307 nan 8.150 nan 0.000 0.508 204 E N -0.032 120.103 120.200 -0.110 0.000 2.583 204 E HA 0.163 4.513 4.350 -0.000 0.000 0.213 204 E C -0.975 175.603 176.600 -0.037 0.000 0.989 204 E CA 0.044 56.410 56.400 -0.056 0.000 0.991 204 E CB 0.133 29.802 29.700 -0.051 0.000 1.040 204 E HN 0.695 nan 8.360 nan 0.000 0.481 205 N N -0.017 118.661 118.700 -0.036 0.000 2.331 205 N HA 0.390 5.129 4.740 -0.000 0.000 0.280 205 N C -0.920 174.589 175.510 -0.001 0.000 1.155 205 N CA -0.586 52.453 53.050 -0.019 0.000 0.822 205 N CB 2.137 40.607 38.487 -0.028 0.000 1.619 205 N HN -0.148 nan 8.380 nan 0.000 0.476 206 I N 1.949 122.521 120.570 0.004 0.000 2.379 206 I HA 0.260 4.429 4.170 -0.000 0.000 0.290 206 I C -0.470 175.646 176.117 -0.002 0.000 1.063 206 I CA 0.148 61.454 61.300 0.010 0.000 1.351 206 I CB 0.074 38.080 38.000 0.009 0.000 1.410 206 I HN 0.320 nan 8.210 nan 0.000 0.505 207 I N 8.768 129.336 120.570 -0.002 0.000 2.448 207 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 207 I C -2.385 173.718 176.117 -0.023 0.000 1.027 207 I CA -2.100 59.189 61.300 -0.018 0.000 1.111 207 I CB 1.560 39.543 38.000 -0.028 0.000 1.236 207 I HN 0.249 nan 8.210 nan 0.000 0.452 208 P HA 0.182 nan 4.420 nan 0.000 0.269 208 P C -0.853 176.421 177.300 -0.043 0.000 1.209 208 P CA 0.040 63.124 63.100 -0.027 0.000 0.776 208 P CB 0.581 32.267 31.700 -0.024 0.000 0.876 209 N N -0.911 117.761 118.700 -0.046 0.000 3.261 209 N HA 0.351 5.091 4.740 -0.000 0.000 0.248 209 N C -1.230 174.248 175.510 -0.054 0.000 1.498 209 N CA -0.533 52.480 53.050 -0.062 0.000 0.884 209 N CB 0.824 39.257 38.487 -0.089 0.000 1.428 209 N HN 0.327 nan 8.380 nan 0.000 0.517 210 S N -0.985 114.681 115.700 -0.057 0.000 2.645 210 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 210 S C -0.186 174.384 174.600 -0.051 0.000 1.258 210 S CA -0.395 57.779 58.200 -0.043 0.000 0.990 210 S CB 1.459 64.638 63.200 -0.035 0.000 0.967 210 S HN 0.510 nan 8.310 nan 0.000 0.556 211 T N -0.423 114.113 114.554 -0.030 0.000 2.893 211 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 211 T C 1.358 176.050 174.700 -0.013 0.000 1.027 211 T CA -0.083 62.005 62.100 -0.020 0.000 0.988 211 T CB 0.839 69.713 68.868 0.009 0.000 1.043 211 T HN 0.783 nan 8.240 nan 0.000 0.461 212 G N 2.797 111.589 108.800 -0.013 0.000 2.586 212 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 212 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 212 G C 1.851 176.747 174.900 -0.006 0.000 1.216 212 G CA 1.329 46.423 45.100 -0.010 0.000 0.786 212 G HN 1.203 nan 8.290 nan 0.000 0.583 213 A N 1.047 123.862 122.820 -0.009 0.000 2.067 213 A HA -0.009 4.310 4.320 -0.000 0.000 0.224 213 A C 2.805 180.383 177.584 -0.010 0.000 1.172 213 A CA 2.753 54.781 52.037 -0.015 0.000 0.662 213 A CB -0.883 18.099 19.000 -0.029 0.000 0.814 213 A HN 1.192 nan 8.150 nan 0.000 0.468 214 A N -0.797 122.019 122.820 -0.006 0.000 1.892 214 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 214 A C 2.169 179.752 177.584 -0.003 0.000 1.188 214 A CA 2.023 54.057 52.037 -0.005 0.000 0.631 214 A CB -0.361 18.636 19.000 -0.005 0.000 0.822 214 A HN 0.566 nan 8.150 nan 0.000 0.447 215 K N -1.447 118.953 120.400 0.000 0.000 2.308 215 K HA 0.274 4.594 4.320 -0.000 0.000 0.197 215 K C 2.091 178.695 176.600 0.007 0.000 1.049 215 K CA 0.634 56.924 56.287 0.004 0.000 0.991 215 K CB 0.051 32.555 32.500 0.007 0.000 0.836 215 K HN 0.407 nan 8.250 nan 0.000 0.500 216 A N 1.123 123.947 122.820 0.007 0.000 2.016 216 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 216 A C 1.942 179.531 177.584 0.008 0.000 1.162 216 A CA 0.640 52.685 52.037 0.014 0.000 0.662 216 A CB -0.202 18.811 19.000 0.020 0.000 0.812 216 A HN 0.169 nan 8.150 nan 0.000 0.450 217 I N 0.434 121.003 120.570 -0.002 0.000 2.226 217 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 217 I C 2.329 178.441 176.117 -0.008 0.000 1.100 217 I CA 1.574 62.868 61.300 -0.010 0.000 1.374 217 I CB -0.654 37.334 38.000 -0.019 0.000 1.057 217 I HN 0.231 nan 8.210 nan 0.000 0.413 218 G N -0.046 108.751 108.800 -0.005 0.000 2.462 218 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 218 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 218 G C 1.721 176.620 174.900 -0.002 0.000 1.121 218 G CA 0.665 45.762 45.100 -0.004 0.000 0.758 218 G HN 0.401 nan 8.290 nan 0.000 0.559 219 K N -0.270 120.132 120.400 0.003 0.000 2.366 219 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 219 K C 2.152 178.755 176.600 0.005 0.000 1.044 219 K CA 0.298 56.589 56.287 0.008 0.000 0.973 219 K CB 0.298 32.808 32.500 0.017 0.000 0.767 219 K HN 0.268 nan 8.250 nan 0.000 0.475 220 V N 0.869 120.782 119.914 -0.001 0.000 2.672 220 V HA 0.068 4.187 4.120 -0.000 0.000 0.242 220 V C 0.872 176.952 176.094 -0.024 0.000 1.059 220 V CA 0.730 63.026 62.300 -0.008 0.000 1.081 220 V CB 0.243 32.062 31.823 -0.007 0.000 0.752 220 V HN 0.136 nan 8.190 nan 0.000 0.472 221 I N 1.022 121.578 120.570 -0.024 0.000 2.555 221 I HA 0.257 4.426 4.170 -0.000 0.000 0.275 221 I C -2.011 174.094 176.117 -0.020 0.000 1.082 221 I CA -1.537 59.745 61.300 -0.029 0.000 1.167 221 I CB 1.822 39.802 38.000 -0.034 0.000 1.312 221 I HN 0.098 nan 8.210 nan 0.000 0.493 222 P HA -0.208 nan 4.420 nan 0.000 0.218 222 P C 1.296 178.590 177.300 -0.011 0.000 1.148 222 P CA 1.154 64.247 63.100 -0.012 0.000 0.822 222 P CB 0.117 31.810 31.700 -0.012 0.000 0.784 223 E N 0.696 120.887 120.200 -0.015 0.000 2.478 223 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 223 E C 1.351 177.946 176.600 -0.008 0.000 1.046 223 E CA 0.825 57.218 56.400 -0.012 0.000 0.870 223 E CB -0.771 28.919 29.700 -0.016 0.000 0.818 223 E HN 0.428 nan 8.360 nan 0.000 0.527 224 I N -1.691 118.874 120.570 -0.009 0.000 4.009 224 I HA 0.312 4.482 4.170 -0.000 0.000 0.331 224 I C 0.021 176.136 176.117 -0.004 0.000 1.462 224 I CA -0.828 60.469 61.300 -0.005 0.000 1.117 224 I CB 0.199 38.197 38.000 -0.004 0.000 1.091 224 I HN -0.329 nan 8.210 nan 0.000 0.410 225 D N 2.686 123.084 120.400 -0.005 0.000 2.531 225 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 225 D C 1.541 177.840 176.300 -0.001 0.000 1.144 225 D CA 2.045 56.044 54.000 -0.003 0.000 0.869 225 D CB 0.803 41.602 40.800 -0.002 0.000 1.160 225 D HN 0.584 nan 8.370 nan 0.000 0.484 226 G N 3.718 112.518 108.800 -0.001 0.000 2.179 226 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 226 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 226 G C 1.113 176.013 174.900 0.000 0.000 0.977 226 G CA 0.668 45.769 45.100 0.000 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.653 119.747 120.400 -0.000 0.000 2.361 227 K HA 0.462 4.781 4.320 -0.000 0.000 0.194 227 K C 0.810 177.410 176.600 0.000 0.000 1.032 227 K CA 0.220 56.508 56.287 0.001 0.000 1.048 227 K CB 0.415 32.916 32.500 0.003 0.000 0.842 227 K HN 0.380 nan 8.250 nan 0.000 0.526 228 L N 0.394 121.616 121.223 -0.001 0.000 2.341 228 L HA 0.436 4.775 4.340 -0.000 0.000 0.267 228 L C -0.980 175.888 176.870 -0.004 0.000 1.009 228 L CA -0.931 53.907 54.840 -0.003 0.000 0.819 228 L CB 1.913 43.969 42.059 -0.005 0.000 1.323 228 L HN -0.093 nan 8.230 nan 0.000 0.425 229 D N -0.284 120.114 120.400 -0.004 0.000 2.665 229 D HA 0.804 5.443 4.640 -0.000 0.000 0.287 229 D C -0.698 175.599 176.300 -0.005 0.000 1.266 229 D CA 0.472 54.469 54.000 -0.004 0.000 0.830 229 D CB 2.501 43.299 40.800 -0.004 0.000 1.356 229 D HN 0.775 nan 8.370 nan 0.000 0.437 230 G N -1.470 107.327 108.800 -0.005 0.000 2.352 230 G HA2 0.571 4.531 3.960 -0.000 0.000 0.283 230 G HA3 0.571 4.531 3.960 -0.000 0.000 0.283 230 G C -0.581 174.317 174.900 -0.004 0.000 1.308 230 G CA 0.178 45.275 45.100 -0.004 0.000 0.892 230 G HN 0.966 nan 8.290 nan 0.000 0.504 231 G N -1.576 107.223 108.800 -0.002 0.000 2.772 231 G HA2 0.991 4.951 3.960 -0.000 0.000 0.284 231 G HA3 0.991 4.951 3.960 -0.000 0.000 0.284 231 G C -0.858 174.045 174.900 0.006 0.000 1.217 231 G CA 0.745 45.842 45.100 -0.004 0.000 0.831 231 G HN 2.171 nan 8.290 nan 0.000 0.523 232 A N -0.965 121.852 122.820 -0.006 0.000 2.515 232 A HA 0.810 5.130 4.320 -0.000 0.000 0.296 232 A C -1.392 176.191 177.584 -0.002 0.000 1.094 232 A CA -0.522 51.518 52.037 0.004 0.000 0.718 232 A CB 2.090 21.061 19.000 -0.049 0.000 1.307 232 A HN 0.355 nan 8.150 nan 0.000 0.408 233 Q N 1.709 121.522 119.800 0.021 0.000 2.339 233 Q HA 0.324 4.663 4.340 -0.000 0.000 0.268 233 Q C -0.973 175.053 176.000 0.043 0.000 1.027 233 Q CA -0.638 55.175 55.803 0.018 0.000 0.759 233 Q CB 1.780 30.528 28.738 0.018 0.000 1.244 233 Q HN 0.629 nan 8.270 nan 0.000 0.464 234 R N 1.406 121.920 120.500 0.023 0.000 2.316 234 R HA 0.313 4.653 4.340 -0.000 0.000 0.314 234 R C 0.361 176.714 176.300 0.089 0.000 1.069 234 R CA -0.156 55.982 56.100 0.063 0.000 0.959 234 R CB 0.103 30.419 30.300 0.027 0.000 0.987 234 R HN 0.453 nan 8.270 nan 0.000 0.446 235 V N 0.581 120.574 119.914 0.133 0.000 2.960 235 V HA 0.563 4.682 4.120 -0.000 0.000 0.315 235 V C -2.364 173.860 176.094 0.216 0.000 1.087 235 V CA -2.670 59.706 62.300 0.126 0.000 0.982 235 V CB 2.476 34.352 31.823 0.089 0.000 1.039 235 V HN 0.413 nan 8.190 nan 0.000 0.437 236 P HA 0.180 nan 4.420 nan 0.000 0.249 236 P C -0.158 177.303 177.300 0.267 0.000 1.686 236 P CA 0.304 63.559 63.100 0.259 0.000 0.873 236 P CB -0.507 31.258 31.700 0.107 0.000 1.828 237 V N -3.641 116.393 119.914 0.200 0.000 2.667 237 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 237 V C 1.080 177.033 176.094 -0.235 0.000 1.048 237 V CA -0.701 61.630 62.300 0.051 0.000 0.928 237 V CB 1.598 33.424 31.823 0.006 0.000 1.004 237 V HN -0.017 nan 8.190 nan 0.000 0.444 238 A N 2.256 124.884 122.820 -0.320 0.000 2.178 238 A HA 0.489 4.809 4.320 -0.000 0.000 0.211 238 A C 1.041 178.376 177.584 -0.415 0.000 1.157 238 A CA 1.085 52.730 52.037 -0.653 0.000 0.780 238 A CB -0.109 18.707 19.000 -0.307 0.000 0.828 238 A HN 1.155 nan 8.150 nan 0.000 0.476 239 T N -2.202 112.203 114.554 -0.249 0.000 2.907 239 T HA 0.520 4.870 4.350 -0.000 0.000 0.344 239 T C -0.811 173.800 174.700 -0.150 0.000 1.675 239 T CA 0.643 62.630 62.100 -0.187 0.000 1.076 239 T CB 1.063 69.851 68.868 -0.132 0.000 1.483 239 T HN 1.905 nan 8.240 nan 0.000 0.487 240 G N 1.926 110.618 108.800 -0.179 0.000 3.225 240 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 240 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 240 G C -0.708 174.061 174.900 -0.217 0.000 1.105 240 G CA -0.135 44.876 45.100 -0.148 0.000 0.831 240 G HN 0.940 nan 8.290 nan 0.000 0.578 241 S N -0.088 115.398 115.700 -0.357 0.000 2.651 241 S HA 0.852 5.321 4.470 -0.000 0.000 0.279 241 S C -1.060 173.355 174.600 -0.308 0.000 1.148 241 S CA -0.728 57.168 58.200 -0.506 0.000 0.837 241 S CB 2.108 64.599 63.200 -1.183 0.000 1.138 241 S HN 1.722 nan 8.310 nan 0.000 0.478 242 L N 1.605 122.690 121.223 -0.229 0.000 2.439 242 L HA 0.600 4.939 4.340 -0.000 0.000 0.270 242 L C -0.965 175.866 176.870 -0.065 0.000 0.972 242 L CA 0.155 54.812 54.840 -0.304 0.000 0.836 242 L CB 1.882 43.466 42.059 -0.791 0.000 1.255 242 L HN 0.651 nan 8.230 nan 0.000 0.404 243 T N 3.963 118.535 114.554 0.030 0.000 2.733 243 T HA 0.369 4.718 4.350 -0.000 0.000 0.294 243 T C -0.426 174.220 174.700 -0.091 0.000 0.956 243 T CA -0.263 61.844 62.100 0.012 0.000 0.987 243 T CB 0.356 69.226 68.868 0.003 0.000 0.920 243 T HN 0.544 nan 8.240 nan 0.000 0.470 244 E N 2.397 122.547 120.200 -0.082 0.000 2.156 244 E HA 0.413 4.762 4.350 -0.000 0.000 0.279 244 E C -0.956 175.618 176.600 -0.044 0.000 0.965 244 E CA -0.817 55.531 56.400 -0.086 0.000 0.789 244 E CB 1.425 31.070 29.700 -0.092 0.000 1.098 244 E HN 0.239 nan 8.360 nan 0.000 0.397 245 L N 2.983 124.187 121.223 -0.032 0.000 2.325 245 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 245 L C -0.894 175.971 176.870 -0.009 0.000 1.004 245 L CA -0.148 54.685 54.840 -0.011 0.000 0.823 245 L CB 1.912 43.977 42.059 0.009 0.000 1.236 245 L HN 0.330 nan 8.230 nan 0.000 0.415 246 T N 5.342 119.889 114.554 -0.012 0.000 2.788 246 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 246 T C -0.480 174.215 174.700 -0.009 0.000 1.009 246 T CA -0.394 61.698 62.100 -0.013 0.000 0.949 246 T CB 0.922 69.780 68.868 -0.017 0.000 0.946 246 T HN 0.532 nan 8.240 nan 0.000 0.453 247 V N 1.213 121.120 119.914 -0.011 0.000 2.914 247 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 247 V C -0.518 175.567 176.094 -0.014 0.000 1.084 247 V CA -0.992 61.304 62.300 -0.008 0.000 0.963 247 V CB 1.939 33.762 31.823 -0.001 0.000 1.025 247 V HN 0.500 nan 8.190 nan 0.000 0.432 248 V N 4.299 124.209 119.914 -0.006 0.000 2.398 248 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 248 V C -0.013 176.084 176.094 0.004 0.000 1.026 248 V CA -0.335 61.962 62.300 -0.006 0.000 0.868 248 V CB 1.210 33.032 31.823 -0.002 0.000 0.982 248 V HN 0.801 nan 8.190 nan 0.000 0.443 249 L N 3.153 124.377 121.223 0.002 0.000 2.334 249 L HA 0.530 4.869 4.340 -0.000 0.000 0.270 249 L C 1.244 178.139 176.870 0.042 0.000 1.018 249 L CA -0.536 54.322 54.840 0.031 0.000 0.811 249 L CB 1.665 43.735 42.059 0.018 0.000 1.271 249 L HN 0.580 nan 8.230 nan 0.000 0.443 250 E N 0.479 120.718 120.200 0.066 0.000 2.028 250 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 250 E C 0.475 177.113 176.600 0.063 0.000 0.988 250 E CA 0.958 57.391 56.400 0.055 0.000 0.799 250 E CB 0.120 29.852 29.700 0.053 0.000 0.755 250 E HN 0.353 nan 8.360 nan 0.000 0.447 251 K N 1.217 121.680 120.400 0.104 0.000 2.401 251 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 251 K C 0.317 176.960 176.600 0.071 0.000 1.018 251 K CA 0.457 56.811 56.287 0.112 0.000 0.981 251 K CB 0.556 33.184 32.500 0.214 0.000 0.933 251 K HN 0.002 nan 8.250 nan 0.000 0.477 252 Q N 2.671 122.499 119.800 0.047 0.000 2.086 252 Q HA 0.060 4.400 4.340 -0.000 0.000 0.220 252 Q C -0.930 175.079 176.000 0.015 0.000 0.792 252 Q CA 0.006 55.821 55.803 0.020 0.000 1.062 252 Q CB 0.944 29.691 28.738 0.015 0.000 1.198 252 Q HN 0.602 nan 8.270 nan 0.000 0.466 253 D N 0.764 121.180 120.400 0.027 0.000 3.008 253 D HA 0.156 4.796 4.640 -0.000 0.000 0.312 253 D C -0.265 176.048 176.300 0.023 0.000 1.361 253 D CA -0.029 53.983 54.000 0.021 0.000 0.858 253 D CB 0.865 41.681 40.800 0.025 0.000 1.098 253 D HN -0.115 nan 8.370 nan 0.000 0.482 254 V N 0.929 120.839 119.914 -0.006 0.000 2.775 254 V HA 0.370 4.489 4.120 -0.000 0.000 0.299 254 V C 0.990 177.055 176.094 -0.049 0.000 1.062 254 V CA -0.050 62.221 62.300 -0.049 0.000 1.063 254 V CB 1.545 33.245 31.823 -0.205 0.000 0.994 254 V HN 0.376 nan 8.190 nan 0.000 0.483 255 T N 0.651 115.185 114.554 -0.033 0.000 2.930 255 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 255 T C 0.855 175.546 174.700 -0.015 0.000 1.052 255 T CA -0.575 61.518 62.100 -0.013 0.000 1.017 255 T CB 1.604 70.484 68.868 0.019 0.000 1.137 255 T HN 0.104 nan 8.240 nan 0.000 0.511 256 V N 1.354 121.272 119.914 0.007 0.000 2.282 256 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 256 V C 2.645 178.781 176.094 0.070 0.000 1.057 256 V CA 2.299 64.621 62.300 0.036 0.000 1.032 256 V CB -1.010 30.837 31.823 0.040 0.000 0.645 256 V HN 0.930 nan 8.190 nan 0.000 0.447 257 E N -0.385 119.854 120.200 0.064 0.000 2.106 257 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 257 E C 2.252 178.904 176.600 0.087 0.000 0.984 257 E CA 1.086 57.532 56.400 0.078 0.000 0.806 257 E CB -0.299 29.436 29.700 0.059 0.000 0.750 257 E HN 0.634 nan 8.360 nan 0.000 0.458 258 Q N -0.020 119.834 119.800 0.090 0.000 2.061 258 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 258 Q C 2.216 178.351 176.000 0.224 0.000 0.984 258 Q CA 1.608 57.504 55.803 0.156 0.000 0.846 258 Q CB -0.062 28.793 28.738 0.195 0.000 0.902 258 Q HN 0.176 nan 8.270 nan 0.000 0.421 259 V N 1.531 121.512 119.914 0.112 0.000 2.295 259 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 259 V C 1.787 177.939 176.094 0.098 0.000 1.049 259 V CA 1.803 64.159 62.300 0.094 0.000 1.024 259 V CB -0.648 31.160 31.823 -0.025 0.000 0.648 259 V HN 0.388 nan 8.190 nan 0.000 0.447 260 N N 0.197 118.988 118.700 0.151 0.000 2.043 260 N HA -0.208 4.531 4.740 -0.000 0.000 0.193 260 N C 1.927 177.473 175.510 0.060 0.000 1.037 260 N CA 1.751 54.934 53.050 0.221 0.000 0.851 260 N CB -0.375 38.314 38.487 0.337 0.000 1.027 260 N HN 0.613 nan 8.380 nan 0.000 0.422 261 E N 0.378 120.594 120.200 0.026 0.000 2.118 261 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 261 E C 1.793 178.329 176.600 -0.106 0.000 0.992 261 E CA 1.086 57.444 56.400 -0.070 0.000 0.804 261 E CB -0.030 29.658 29.700 -0.020 0.000 0.741 261 E HN 0.371 nan 8.360 nan 0.000 0.458 262 A N 0.661 123.466 122.820 -0.025 0.000 1.902 262 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 262 A C 2.117 179.646 177.584 -0.092 0.000 1.181 262 A CA 1.447 53.462 52.037 -0.035 0.000 0.623 262 A CB -0.346 18.696 19.000 0.070 0.000 0.818 262 A HN 0.228 nan 8.150 nan 0.000 0.443 263 M N -0.373 119.114 119.600 -0.187 0.000 2.117 263 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 263 M C 2.090 178.203 176.300 -0.312 0.000 1.065 263 M CA 1.992 57.117 55.300 -0.293 0.000 1.114 263 M CB -1.239 30.790 32.600 -0.951 0.000 1.361 263 M HN 0.536 nan 8.290 nan 0.000 0.408 264 K N 0.689 120.810 120.400 -0.466 0.000 2.032 264 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 264 K C 1.605 177.993 176.600 -0.354 0.000 1.048 264 K CA 1.915 57.778 56.287 -0.705 0.000 0.927 264 K CB -0.108 31.756 32.500 -1.060 0.000 0.712 264 K HN 0.437 nan 8.250 nan 0.000 0.441 265 N N -0.450 118.110 118.700 -0.234 0.000 2.309 265 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 265 N C 1.323 176.791 175.510 -0.070 0.000 1.018 265 N CA 0.757 53.727 53.050 -0.134 0.000 0.876 265 N CB -0.014 38.410 38.487 -0.105 0.000 0.972 265 N HN 0.232 nan 8.380 nan 0.000 0.434 266 A N 0.875 123.676 122.820 -0.032 0.000 2.251 266 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 266 A C 0.901 178.575 177.584 0.151 0.000 1.187 266 A CA -0.233 51.857 52.037 0.088 0.000 0.823 266 A CB -0.217 18.898 19.000 0.192 0.000 0.846 266 A HN 0.298 nan 8.150 nan 0.000 0.486 267 S N 1.338 117.018 115.700 -0.035 0.000 2.568 267 S HA 0.383 4.853 4.470 -0.000 0.000 0.282 267 S C -0.036 174.607 174.600 0.071 0.000 1.338 267 S CA 0.203 58.359 58.200 -0.073 0.000 1.045 267 S CB 0.404 63.488 63.200 -0.194 0.000 0.873 267 S HN 0.782 nan 8.310 nan 0.000 0.516 268 N N 0.199 118.991 118.700 0.153 0.000 3.449 268 N HA 0.174 4.914 4.740 -0.000 0.000 0.312 268 N C 0.071 175.764 175.510 0.305 0.000 1.557 268 N CA -0.440 52.729 53.050 0.198 0.000 0.864 268 N CB -0.195 38.405 38.487 0.187 0.000 1.799 268 N HN 0.551 nan 8.380 nan 0.000 0.554 269 E N -0.504 119.857 120.200 0.270 0.000 2.209 269 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 269 E C 0.618 177.432 176.600 0.358 0.000 0.993 269 E CA 1.786 58.344 56.400 0.262 0.000 0.819 269 E CB -0.249 29.541 29.700 0.149 0.000 0.745 269 E HN 0.437 nan 8.360 nan 0.000 0.477 270 S N -0.598 115.330 115.700 0.379 0.000 2.503 270 S HA 0.147 4.616 4.470 -0.000 0.000 0.215 270 S C -0.385 174.507 174.600 0.486 0.000 1.003 270 S CA -0.223 58.212 58.200 0.391 0.000 0.910 270 S CB 0.189 63.585 63.200 0.326 0.000 0.790 270 S HN 0.239 nan 8.310 nan 0.000 0.514 271 F N 2.111 122.197 119.950 0.228 0.000 2.577 271 F HA 0.663 5.189 4.527 -0.000 0.000 0.344 271 F C 0.131 175.862 175.800 -0.115 0.000 1.145 271 F CA -1.551 56.494 58.000 0.075 0.000 0.996 271 F CB 0.477 39.522 39.000 0.074 0.000 1.248 271 F HN -0.003 nan 8.300 nan 0.000 0.447 272 G N 3.585 112.026 108.800 -0.599 0.000 2.488 272 G HA2 0.412 4.372 3.960 -0.000 0.000 0.318 272 G HA3 0.412 4.372 3.960 -0.000 0.000 0.318 272 G C -2.329 172.234 174.900 -0.561 0.000 1.188 272 G CA -0.521 43.943 45.100 -1.061 0.000 0.944 272 G HN 0.601 nan 8.290 nan 0.000 0.495 273 Y N -0.429 119.600 120.300 -0.452 0.000 2.406 273 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 273 Y C -0.306 175.542 175.900 -0.087 0.000 0.975 273 Y CA -0.693 57.274 58.100 -0.222 0.000 1.056 273 Y CB 2.475 40.806 38.460 -0.215 0.000 1.210 273 Y HN 0.695 nan 8.280 nan 0.000 0.448 274 T N 4.291 118.516 114.554 -0.549 0.000 2.900 274 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 274 T C -0.355 174.071 174.700 -0.458 0.000 1.044 274 T CA -0.479 61.408 62.100 -0.355 0.000 0.995 274 T CB 1.411 70.186 68.868 -0.155 0.000 1.072 274 T HN 0.857 nan 8.240 nan 0.000 0.473 275 E N 1.572 121.648 120.200 -0.206 0.000 2.603 275 E HA 0.173 4.523 4.350 -0.000 0.000 0.211 275 E C -0.789 175.778 176.600 -0.055 0.000 0.995 275 E CA -0.351 55.983 56.400 -0.111 0.000 0.990 275 E CB 0.570 30.272 29.700 0.004 0.000 1.036 275 E HN 0.505 nan 8.360 nan 0.000 0.475 276 D N 1.701 122.063 120.400 -0.064 0.000 2.255 276 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 276 D C 0.030 176.301 176.300 -0.048 0.000 1.078 276 D CA -0.082 53.889 54.000 -0.048 0.000 0.896 276 D CB 0.997 41.765 40.800 -0.054 0.000 1.194 276 D HN -0.002 nan 8.370 nan 0.000 0.429 277 E N 1.691 121.870 120.200 -0.035 0.000 2.467 277 E HA 0.116 4.465 4.350 -0.000 0.000 0.321 277 E C 0.460 177.027 176.600 -0.056 0.000 1.388 277 E CA -0.145 56.243 56.400 -0.020 0.000 1.508 277 E CB -0.391 29.305 29.700 -0.007 0.000 1.250 277 E HN 0.443 nan 8.360 nan 0.000 0.500 278 I N -1.647 118.853 120.570 -0.116 0.000 3.211 278 I HA 0.344 4.513 4.170 -0.000 0.000 0.297 278 I C 0.431 176.350 176.117 -0.332 0.000 1.095 278 I CA -0.939 60.205 61.300 -0.259 0.000 1.239 278 I CB 0.696 38.453 38.000 -0.404 0.000 1.455 278 I HN -0.074 nan 8.210 nan 0.000 0.630 279 V N -0.023 119.612 119.914 -0.465 0.000 3.164 279 V HA 0.466 4.586 4.120 -0.000 0.000 0.313 279 V C 1.180 176.803 176.094 -0.785 0.000 1.188 279 V CA 0.025 62.052 62.300 -0.455 0.000 1.058 279 V CB 0.856 32.592 31.823 -0.145 0.000 1.110 279 V HN 1.041 nan 8.190 nan 0.000 0.453 280 S N 0.995 116.432 115.700 -0.438 0.000 2.359 280 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 280 S C 2.004 176.465 174.600 -0.231 0.000 1.039 280 S CA 2.373 60.431 58.200 -0.235 0.000 1.042 280 S CB -1.423 61.846 63.200 0.116 0.000 0.915 280 S HN 1.958 nan 8.310 nan 0.000 0.439 281 S N 2.038 117.639 115.700 -0.164 0.000 2.440 281 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 281 S C 1.321 175.829 174.600 -0.152 0.000 1.010 281 S CA 1.338 59.463 58.200 -0.125 0.000 0.972 281 S CB -0.838 62.309 63.200 -0.089 0.000 0.774 281 S HN 0.512 nan 8.310 nan 0.000 0.501 282 D N 1.369 121.630 120.400 -0.233 0.000 2.310 282 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 282 D C 1.749 177.931 176.300 -0.197 0.000 0.965 282 D CA 1.180 55.044 54.000 -0.226 0.000 0.879 282 D CB 0.071 40.689 40.800 -0.305 0.000 0.921 282 D HN 0.629 nan 8.370 nan 0.000 0.510 283 V N -2.410 117.384 119.914 -0.199 0.000 3.483 283 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 283 V C 0.643 176.713 176.094 -0.040 0.000 1.389 283 V CA -0.398 61.849 62.300 -0.089 0.000 1.101 283 V CB 0.022 31.825 31.823 -0.034 0.000 0.971 283 V HN -0.256 nan 8.190 nan 0.000 0.434 284 V N 3.039 122.914 119.914 -0.064 0.000 2.493 284 V HA 0.529 4.649 4.120 -0.000 0.000 0.292 284 V C 1.724 177.800 176.094 -0.030 0.000 1.016 284 V CA 1.451 63.724 62.300 -0.045 0.000 1.097 284 V CB -0.264 31.526 31.823 -0.054 0.000 0.947 284 V HN 0.954 nan 8.190 nan 0.000 0.479 285 G N 4.088 112.879 108.800 -0.015 0.000 2.176 285 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.253 285 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.253 285 G C 0.222 175.115 174.900 -0.012 0.000 0.979 285 G CA 0.288 45.380 45.100 -0.014 0.000 0.641 285 G HN 0.912 nan 8.290 nan 0.000 0.530 286 M N 0.917 120.521 119.600 0.007 0.000 2.240 286 M HA 0.601 5.081 4.480 -0.000 0.000 0.333 286 M C 1.407 177.714 176.300 0.011 0.000 1.110 286 M CA 1.017 56.323 55.300 0.010 0.000 1.173 286 M CB 1.083 33.730 32.600 0.078 0.000 1.458 286 M HN 0.417 nan 8.290 nan 0.000 0.458 287 T N -0.998 113.511 114.554 -0.074 0.000 3.023 287 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 287 T C 0.122 174.801 174.700 -0.035 0.000 1.038 287 T CA -0.294 61.761 62.100 -0.074 0.000 0.962 287 T CB -0.531 68.259 68.868 -0.131 0.000 1.018 287 T HN 0.680 nan 8.240 nan 0.000 0.521 288 Y N 1.576 121.932 120.300 0.093 0.000 2.597 288 Y HA 0.368 4.918 4.550 -0.001 0.000 0.336 288 Y C 2.027 178.026 175.900 0.165 0.000 1.216 288 Y CA -0.138 58.047 58.100 0.141 0.000 1.463 288 Y CB 0.520 39.084 38.460 0.173 0.000 1.303 288 Y HN 0.183 nan 8.280 nan 0.000 0.576 289 G N 0.920 109.928 108.800 0.347 0.000 2.471 289 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.219 289 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.219 289 G C 0.176 175.247 174.900 0.285 0.000 1.125 289 G CA 0.796 46.059 45.100 0.271 0.000 0.775 289 G HN 0.454 nan 8.290 nan 0.000 0.548 290 S N -1.292 114.625 115.700 0.362 0.000 2.543 290 S HA 0.507 4.976 4.470 -0.000 0.000 0.273 290 S C -2.059 172.785 174.600 0.406 0.000 1.152 290 S CA -0.660 57.760 58.200 0.365 0.000 0.910 290 S CB 1.492 64.862 63.200 0.283 0.000 1.105 290 S HN 0.217 nan 8.310 nan 0.000 0.465 291 L N 5.448 126.880 121.223 0.349 0.000 2.353 291 L HA 0.624 4.963 4.340 -0.000 0.000 0.270 291 L C -0.933 176.078 176.870 0.235 0.000 1.003 291 L CA -0.464 54.494 54.840 0.196 0.000 0.862 291 L CB 0.580 42.757 42.059 0.198 0.000 1.221 291 L HN 0.704 nan 8.230 nan 0.000 0.430 292 F N 4.111 124.078 119.950 0.028 0.000 2.538 292 F HA 0.258 4.785 4.527 0.000 0.000 0.371 292 F C 0.322 176.066 175.800 -0.093 0.000 1.087 292 F CA 0.248 58.264 58.000 0.027 0.000 1.250 292 F CB 0.486 39.472 39.000 -0.024 0.000 1.110 292 F HN 0.572 nan 8.300 nan 0.000 0.570 293 D N 5.271 125.229 120.400 -0.737 0.000 2.460 293 D HA 0.336 4.975 4.640 -0.000 0.000 0.232 293 D C 0.575 176.517 176.300 -0.598 0.000 1.079 293 D CA -0.102 53.638 54.000 -0.434 0.000 0.864 293 D CB 1.465 42.217 40.800 -0.080 0.000 1.048 293 D HN 0.663 nan 8.370 nan 0.000 0.523 294 A N 2.703 125.306 122.820 -0.362 0.000 2.070 294 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 294 A C 1.964 179.514 177.584 -0.057 0.000 1.159 294 A CA 1.891 53.890 52.037 -0.064 0.000 0.656 294 A CB -0.682 18.349 19.000 0.052 0.000 0.800 294 A HN 0.632 nan 8.150 nan 0.000 0.453 295 T N -3.025 111.476 114.554 -0.089 0.000 3.072 295 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 295 T C 1.462 176.134 174.700 -0.047 0.000 1.127 295 T CA 1.450 63.528 62.100 -0.037 0.000 1.107 295 T CB -0.204 68.654 68.868 -0.017 0.000 0.910 295 T HN 0.610 nan 8.240 nan 0.000 0.513 296 Q N 0.598 120.335 119.800 -0.106 0.000 2.247 296 Q HA 0.159 4.499 4.340 -0.000 0.000 0.211 296 Q C -0.106 175.834 176.000 -0.099 0.000 0.861 296 Q CA -0.118 55.617 55.803 -0.112 0.000 0.949 296 Q CB 0.637 29.273 28.738 -0.172 0.000 1.115 296 Q HN 0.425 nan 8.270 nan 0.000 0.507 297 T N 2.204 116.719 114.554 -0.065 0.000 2.867 297 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 297 T C 0.054 174.754 174.700 0.001 0.000 0.989 297 T CA 0.490 62.593 62.100 0.005 0.000 1.159 297 T CB 0.485 69.420 68.868 0.112 0.000 0.928 297 T HN 0.074 nan 8.240 nan 0.000 0.538 298 R N 1.830 122.326 120.500 -0.008 0.000 2.750 298 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 298 R C -1.440 174.849 176.300 -0.018 0.000 0.972 298 R CA -0.837 55.255 56.100 -0.012 0.000 0.912 298 R CB 2.318 32.606 30.300 -0.020 0.000 1.187 298 R HN 0.368 nan 8.270 nan 0.000 0.464 299 V N 3.314 123.216 119.914 -0.019 0.000 2.569 299 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 299 V C -0.741 175.340 176.094 -0.021 0.000 1.044 299 V CA -0.802 61.481 62.300 -0.029 0.000 0.874 299 V CB 1.778 33.580 31.823 -0.035 0.000 1.002 299 V HN 0.708 nan 8.190 nan 0.000 0.424 300 M N 4.745 124.331 119.600 -0.023 0.000 2.167 300 M HA 0.722 5.202 4.480 -0.000 0.000 0.333 300 M C -0.671 175.620 176.300 -0.016 0.000 1.030 300 M CA 0.483 55.773 55.300 -0.017 0.000 0.963 300 M CB 1.727 34.318 32.600 -0.016 0.000 1.589 300 M HN 0.524 nan 8.290 nan 0.000 0.431 301 S N 3.720 119.413 115.700 -0.012 0.000 2.594 301 S HA 0.800 5.270 4.470 -0.000 0.000 0.296 301 S C -1.364 173.232 174.600 -0.006 0.000 1.124 301 S CA -0.771 57.423 58.200 -0.009 0.000 1.011 301 S CB 1.800 64.995 63.200 -0.008 0.000 1.016 301 S HN 0.581 nan 8.310 nan 0.000 0.485 302 V N 3.217 123.128 119.914 -0.005 0.000 2.419 302 V HA 0.683 4.802 4.120 -0.000 0.000 0.287 302 V C 0.885 176.978 176.094 -0.002 0.000 1.017 302 V CA 0.327 62.625 62.300 -0.004 0.000 0.844 302 V CB 0.483 32.303 31.823 -0.004 0.000 1.011 302 V HN 1.242 nan 8.190 nan 0.000 0.429 303 G N 5.353 114.152 108.800 -0.001 0.000 2.622 303 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.307 303 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.307 303 G C 0.324 175.224 174.900 0.000 0.000 1.226 303 G CA 0.744 45.844 45.100 -0.000 0.000 0.997 303 G HN 0.652 nan 8.290 nan 0.000 0.551 304 D N 1.892 122.292 120.400 0.001 0.000 2.328 304 D HA 0.228 4.867 4.640 -0.000 0.000 0.226 304 D C 1.234 177.534 176.300 0.001 0.000 1.066 304 D CA 0.460 54.461 54.000 0.002 0.000 0.861 304 D CB 0.109 40.911 40.800 0.003 0.000 0.912 304 D HN 0.410 nan 8.370 nan 0.000 0.521 305 R N 0.736 121.235 120.500 -0.002 0.000 2.393 305 R HA 0.422 4.762 4.340 -0.000 0.000 0.315 305 R C -0.285 176.010 176.300 -0.008 0.000 0.952 305 R CA -0.496 55.602 56.100 -0.004 0.000 0.842 305 R CB 1.848 32.146 30.300 -0.003 0.000 1.163 305 R HN -0.015 nan 8.270 nan 0.000 0.450 306 Q N 2.954 122.747 119.800 -0.011 0.000 2.333 306 Q HA 0.428 4.768 4.340 -0.000 0.000 0.267 306 Q C -0.908 175.079 176.000 -0.023 0.000 1.012 306 Q CA -0.722 55.069 55.803 -0.020 0.000 0.824 306 Q CB 2.807 31.528 28.738 -0.028 0.000 1.290 306 Q HN 0.348 nan 8.270 nan 0.000 0.449 307 L N 2.631 123.839 121.223 -0.024 0.000 2.307 307 L HA 0.558 4.897 4.340 -0.000 0.000 0.284 307 L C -0.832 176.016 176.870 -0.036 0.000 1.023 307 L CA -0.907 53.917 54.840 -0.027 0.000 0.810 307 L CB 1.738 43.785 42.059 -0.020 0.000 1.231 307 L HN 0.335 nan 8.230 nan 0.000 0.423 308 V N 4.284 124.172 119.914 -0.045 0.000 2.459 308 V HA 0.401 4.520 4.120 -0.000 0.000 0.295 308 V C -0.172 175.902 176.094 -0.033 0.000 1.029 308 V CA -0.714 61.554 62.300 -0.054 0.000 0.874 308 V CB 1.954 33.715 31.823 -0.103 0.000 0.985 308 V HN 0.613 nan 8.190 nan 0.000 0.438 309 K N 4.077 124.462 120.400 -0.024 0.000 2.270 309 K HA 0.828 5.148 4.320 -0.000 0.000 0.255 309 K C -1.177 175.420 176.600 -0.006 0.000 0.936 309 K CA -0.492 55.784 56.287 -0.019 0.000 0.809 309 K CB 2.113 34.595 32.500 -0.030 0.000 1.131 309 K HN 0.610 nan 8.250 nan 0.000 0.427 310 V N -0.640 119.274 119.914 0.001 0.000 3.078 310 V HA 0.966 5.085 4.120 -0.000 0.000 0.311 310 V C -1.289 174.746 176.094 -0.098 0.000 1.138 310 V CA -0.955 61.346 62.300 0.001 0.000 1.007 310 V CB 1.569 33.526 31.823 0.224 0.000 1.045 310 V HN 0.878 nan 8.190 nan 0.000 0.432 311 A N 1.489 124.154 122.820 -0.257 0.000 2.449 311 A HA 1.053 5.373 4.320 -0.000 0.000 0.302 311 A C -0.356 176.998 177.584 -0.383 0.000 1.048 311 A CA -0.239 51.612 52.037 -0.310 0.000 0.708 311 A CB 1.734 20.509 19.000 -0.375 0.000 1.274 311 A HN 2.528 nan 8.150 nan 0.000 0.410 312 A N 0.996 123.670 122.820 -0.243 0.000 2.398 312 A HA 0.689 5.009 4.320 -0.000 0.000 0.301 312 A C -1.287 176.271 177.584 -0.044 0.000 1.041 312 A CA -0.455 51.532 52.037 -0.083 0.000 0.711 312 A CB 0.542 19.639 19.000 0.161 0.000 1.240 312 A HN 0.834 nan 8.150 nan 0.000 0.420 313 W N 1.061 122.435 121.300 0.122 0.000 2.215 313 W HA 0.584 5.244 4.660 -0.000 0.000 0.342 313 W C -0.173 176.545 176.519 0.331 0.000 1.237 313 W CA 0.668 58.106 57.345 0.156 0.000 1.283 313 W CB 0.804 30.292 29.460 0.046 0.000 1.131 313 W HN 0.694 nan 8.180 nan 0.000 0.606 314 Y N -0.825 119.643 120.300 0.280 0.000 2.521 314 Y HA 0.276 4.826 4.550 0.000 0.000 0.332 314 Y C -1.173 174.806 175.900 0.132 0.000 1.121 314 Y CA -2.455 55.758 58.100 0.189 0.000 1.037 314 Y CB 0.489 39.029 38.460 0.132 0.000 1.330 314 Y HN 0.313 nan 8.280 nan 0.000 0.452 315 D N 2.570 123.055 120.400 0.141 0.000 2.374 315 D HA 0.081 4.720 4.640 -0.000 0.000 0.240 315 D C 0.663 176.992 176.300 0.048 0.000 1.229 315 D CA 0.132 54.138 54.000 0.009 0.000 0.895 315 D CB 0.153 40.980 40.800 0.043 0.000 1.046 315 D HN 0.822 nan 8.370 nan 0.000 0.498 316 N N 2.608 121.215 118.700 -0.155 0.000 2.405 316 N HA -0.233 4.507 4.740 -0.000 0.000 0.189 316 N C 0.955 176.522 175.510 0.096 0.000 1.021 316 N CA 1.170 54.215 53.050 -0.009 0.000 0.891 316 N CB 0.138 38.449 38.487 -0.293 0.000 0.955 316 N HN 0.501 nan 8.380 nan 0.000 0.443 317 E N -0.375 119.860 120.200 0.058 0.000 2.048 317 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 317 E C 1.667 178.346 176.600 0.132 0.000 0.956 317 E CA 0.778 57.235 56.400 0.095 0.000 0.846 317 E CB -0.103 29.615 29.700 0.030 0.000 0.827 317 E HN 0.240 nan 8.360 nan 0.000 0.466 318 M N 0.822 120.474 119.600 0.087 0.000 2.288 318 M HA -0.009 4.471 4.480 -0.000 0.000 0.266 318 M C 2.028 178.385 176.300 0.095 0.000 1.072 318 M CA 1.254 56.596 55.300 0.070 0.000 1.132 318 M CB 0.076 32.696 32.600 0.034 0.000 1.386 318 M HN -0.091 nan 8.290 nan 0.000 0.432 319 S N -0.382 115.410 115.700 0.154 0.000 2.359 319 S HA -0.210 4.259 4.470 -0.000 0.000 0.223 319 S C 1.768 176.492 174.600 0.206 0.000 1.039 319 S CA 1.793 60.116 58.200 0.205 0.000 1.042 319 S CB -0.806 62.578 63.200 0.306 0.000 0.915 319 S HN 0.658 nan 8.310 nan 0.000 0.439 320 Y N 2.471 122.844 120.300 0.122 0.000 2.114 320 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 320 Y C 2.674 178.612 175.900 0.063 0.000 1.143 320 Y CA 1.796 59.955 58.100 0.099 0.000 1.135 320 Y CB -1.176 37.351 38.460 0.113 0.000 0.980 320 Y HN 0.184 nan 8.280 nan 0.000 0.499 321 T N 0.819 115.357 114.554 -0.028 0.000 2.699 321 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 321 T C 2.092 176.712 174.700 -0.134 0.000 1.036 321 T CA 1.766 63.800 62.100 -0.110 0.000 1.147 321 T CB -0.863 68.007 68.868 0.003 0.000 0.862 321 T HN 0.491 nan 8.240 nan 0.000 0.446 322 A N 1.212 123.986 122.820 -0.076 0.000 1.930 322 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 322 A C 2.386 179.884 177.584 -0.143 0.000 1.175 322 A CA 1.077 53.057 52.037 -0.096 0.000 0.627 322 A CB -0.472 18.495 19.000 -0.056 0.000 0.815 322 A HN 0.338 nan 8.150 nan 0.000 0.443 323 Q N -1.000 118.735 119.800 -0.109 0.000 2.124 323 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 323 Q C 2.028 177.921 176.000 -0.180 0.000 0.977 323 Q CA 1.355 57.098 55.803 -0.099 0.000 0.850 323 Q CB -0.439 28.302 28.738 0.006 0.000 0.901 323 Q HN 0.589 nan 8.270 nan 0.000 0.429 324 L N -0.219 120.835 121.223 -0.281 0.000 2.179 324 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 324 L C 2.029 178.786 176.870 -0.189 0.000 1.096 324 L CA 0.930 55.607 54.840 -0.271 0.000 0.779 324 L CB -0.055 41.751 42.059 -0.422 0.000 0.922 324 L HN -0.090 nan 8.230 nan 0.000 0.443 325 V N -0.726 119.069 119.914 -0.198 0.000 2.788 325 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 325 V C 2.552 178.500 176.094 -0.243 0.000 1.068 325 V CA 1.127 63.321 62.300 -0.178 0.000 1.090 325 V CB -0.591 31.143 31.823 -0.148 0.000 0.710 325 V HN 0.391 nan 8.190 nan 0.000 0.467 326 R N 0.074 120.345 120.500 -0.382 0.000 2.073 326 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 326 R C 2.437 178.386 176.300 -0.585 0.000 1.134 326 R CA 1.989 57.649 56.100 -0.735 0.000 0.952 326 R CB -0.791 28.705 30.300 -1.340 0.000 0.850 326 R HN 0.453 nan 8.270 nan 0.000 0.433 327 T N 2.018 116.424 114.554 -0.247 0.000 2.708 327 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 327 T C 1.739 176.490 174.700 0.085 0.000 1.037 327 T CA 1.250 63.417 62.100 0.112 0.000 1.146 327 T CB -0.284 68.668 68.868 0.141 0.000 0.865 327 T HN 0.096 nan 8.240 nan 0.000 0.435 328 L N 1.766 122.976 121.223 -0.020 0.000 2.013 328 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 328 L C 2.545 179.402 176.870 -0.022 0.000 1.073 328 L CA 2.182 57.005 54.840 -0.028 0.000 0.753 328 L CB -1.193 40.823 42.059 -0.071 0.000 0.890 328 L HN 0.222 nan 8.230 nan 0.000 0.432 329 A N -1.875 120.916 122.820 -0.050 0.000 1.969 329 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 329 A C 2.277 179.884 177.584 0.038 0.000 1.169 329 A CA 1.573 53.587 52.037 -0.037 0.000 0.635 329 A CB -1.076 17.878 19.000 -0.078 0.000 0.810 329 A HN 0.663 nan 8.150 nan 0.000 0.445 330 Y N -0.439 119.854 120.300 -0.011 0.000 2.220 330 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 330 Y C 1.956 177.901 175.900 0.075 0.000 1.129 330 Y CA 1.458 59.612 58.100 0.089 0.000 1.161 330 Y CB -0.191 38.425 38.460 0.261 0.000 0.997 330 Y HN 0.233 nan 8.280 nan 0.000 0.522 331 L N 0.511 121.812 121.223 0.129 0.000 2.046 331 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 331 L C 2.317 179.160 176.870 -0.045 0.000 1.077 331 L CA 2.210 57.077 54.840 0.046 0.000 0.747 331 L CB -1.168 40.937 42.059 0.076 0.000 0.896 331 L HN 0.267 nan 8.230 nan 0.000 0.432 332 A N -1.704 121.087 122.820 -0.047 0.000 2.119 332 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 332 A C 1.251 178.782 177.584 -0.087 0.000 1.152 332 A CA 0.276 52.275 52.037 -0.063 0.000 0.708 332 A CB -0.383 18.582 19.000 -0.058 0.000 0.805 332 A HN 0.530 nan 8.150 nan 0.000 0.460 333 E N 0.000 120.125 120.200 -0.126 0.000 2.725 333 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 333 E CA 0.000 56.316 56.400 -0.141 0.000 0.976 333 E CB 0.000 29.622 29.700 -0.129 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440