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 1fnt_1_G DATA FIRST_RESID 8 DATA SEQUENCE DLSNSVFSPD GRNFQVEYAV KAVENGTTSI GIKCNDGVVF AVEKLITSKL DATA SEQUENCE LVPQKNVKIQ VVDRHIGCVY SGLIPDGRHL VNRGREEAAS FKKLYKTPIP DATA SEQUENCE IPAFADRLGQ YVQAHTLYNS VRPFGVSTIF GGVDKNGAHL YMLEPSGSYW DATA SEQUENCE GYKGAATGKG RQSAKAELEK LVDHHPEGLS AREAVKQAAK IIYLAHEDNK DATA SEQUENCE EKDFELEISW CSLSETNGLH KFVKGDLLQE AIDFAQKEIN 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.389 176.300 0.148 0.000 2.045 8 D CA 0.000 54.148 54.000 0.246 0.000 0.868 8 D CB 0.000 40.887 40.800 0.146 0.000 0.688 9 L N 0.923 122.206 121.223 0.099 0.000 2.341 9 L HA 0.352 4.692 4.340 0.000 0.000 0.214 9 L C 1.284 178.190 176.870 0.060 0.000 1.115 9 L CA 0.549 55.436 54.840 0.079 0.000 0.820 9 L CB -0.361 41.738 42.059 0.066 0.000 0.944 9 L HN 0.156 nan 8.230 nan 0.000 0.452 10 S N -0.584 115.145 115.700 0.049 0.000 2.654 10 S HA 0.228 4.698 4.470 0.000 0.000 0.283 10 S C 1.032 175.642 174.600 0.018 0.000 1.180 10 S CA -0.592 57.626 58.200 0.030 0.000 1.021 10 S CB 1.074 64.285 63.200 0.018 0.000 1.018 10 S HN 0.225 nan 8.310 nan 0.000 0.532 11 N N 1.676 120.382 118.700 0.010 0.000 2.250 11 N HA -0.014 4.726 4.740 0.000 0.000 0.181 11 N C 1.569 177.057 175.510 -0.037 0.000 1.017 11 N CA 1.684 54.734 53.050 -0.001 0.000 0.866 11 N CB -0.394 38.105 38.487 0.020 0.000 0.985 11 N HN 0.475 nan 8.380 nan 0.000 0.429 12 S N 0.401 116.065 115.700 -0.061 0.000 2.357 12 S HA -0.022 4.448 4.470 0.000 0.000 0.221 12 S C 0.998 175.472 174.600 -0.209 0.000 1.031 12 S CA 0.703 58.817 58.200 -0.143 0.000 0.982 12 S CB -0.703 62.416 63.200 -0.134 0.000 0.853 12 S HN 0.379 nan 8.310 nan 0.000 0.458 13 V N 0.542 120.380 119.914 -0.128 0.000 3.230 13 V HA 0.097 4.217 4.120 0.000 0.000 0.302 13 V C -0.030 176.079 176.094 0.024 0.000 1.158 13 V CA -0.164 62.077 62.300 -0.099 0.000 1.279 13 V CB -0.365 31.456 31.823 -0.003 0.000 0.983 13 V HN 0.137 nan 8.190 nan 0.000 0.506 14 F N 1.467 121.380 119.950 -0.063 0.000 2.507 14 F HA 0.700 5.227 4.527 -0.000 0.000 0.327 14 F C 0.692 176.447 175.800 -0.074 0.000 1.068 14 F CA -0.907 57.037 58.000 -0.094 0.000 0.965 14 F CB 1.869 40.823 39.000 -0.076 0.000 1.192 14 F HN 0.944 nan 8.300 nan 0.000 0.476 15 S N 1.929 117.650 115.700 0.036 0.000 2.652 15 S HA 0.389 4.859 4.470 0.000 0.000 0.270 15 S C -2.051 172.564 174.600 0.025 0.000 1.243 15 S CA -1.127 57.087 58.200 0.023 0.000 0.999 15 S CB 1.412 64.551 63.200 -0.102 0.000 0.973 15 S HN 0.352 nan 8.310 nan 0.000 0.544 16 P HA -0.124 nan 4.420 nan 0.000 0.219 16 P C -0.199 177.101 177.300 -0.000 0.000 1.145 16 P CA 1.753 64.876 63.100 0.038 0.000 0.813 16 P CB -0.251 31.480 31.700 0.052 0.000 0.771 17 D N -3.296 117.083 120.400 -0.034 0.000 2.957 17 D HA 0.395 5.035 4.640 0.000 0.000 0.352 17 D C 0.189 176.391 176.300 -0.162 0.000 1.352 17 D CA -0.661 53.296 54.000 -0.071 0.000 0.831 17 D CB -0.661 40.114 40.800 -0.041 0.000 1.147 17 D HN 0.002 nan 8.370 nan 0.000 0.467 18 G N 1.131 109.787 108.800 -0.239 0.000 2.415 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.283 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.283 18 G C -0.206 174.369 174.900 -0.542 0.000 1.014 18 G CA -0.111 44.679 45.100 -0.517 0.000 1.323 18 G HN 0.621 nan 8.290 nan 0.000 0.502 19 R N 0.143 120.354 120.500 -0.482 0.000 2.548 19 R HA 0.552 4.892 4.340 0.000 0.000 0.280 19 R C -0.819 175.180 176.300 -0.502 0.000 1.061 19 R CA -0.997 54.792 56.100 -0.518 0.000 0.915 19 R CB 0.971 30.885 30.300 -0.643 0.000 1.210 19 R HN 0.202 nan 8.270 nan 0.000 0.442 20 N N 4.968 123.462 118.700 -0.344 0.000 2.699 20 N HA 0.171 4.910 4.740 0.000 0.000 0.232 20 N C -0.016 175.335 175.510 -0.263 0.000 1.027 20 N CA -0.446 52.490 53.050 -0.191 0.000 0.920 20 N CB 0.077 38.577 38.487 0.022 0.000 1.148 20 N HN 0.652 nan 8.380 nan 0.000 0.509 21 F N 0.856 120.726 119.950 -0.132 0.000 2.161 21 F HA -0.222 4.305 4.527 0.000 0.000 0.300 21 F C 2.209 177.616 175.800 -0.656 0.000 1.089 21 F CA 0.765 58.553 58.000 -0.354 0.000 1.282 21 F CB 0.217 39.002 39.000 -0.358 0.000 1.010 21 F HN 0.437 nan 8.300 nan 0.000 0.485 22 Q N 0.164 119.809 119.800 -0.259 0.000 2.181 22 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 22 Q C 2.510 178.452 176.000 -0.097 0.000 0.980 22 Q CA 1.302 56.966 55.803 -0.232 0.000 0.862 22 Q CB -0.888 27.812 28.738 -0.064 0.000 0.905 22 Q HN 0.346 nan 8.270 nan 0.000 0.429 23 V N 1.760 121.644 119.914 -0.050 0.000 2.548 23 V HA -0.190 3.930 4.120 0.000 0.000 0.249 23 V C 2.202 178.339 176.094 0.071 0.000 1.055 23 V CA 1.508 63.824 62.300 0.026 0.000 1.065 23 V CB -0.474 31.365 31.823 0.026 0.000 0.681 23 V HN 0.354 nan 8.190 nan 0.000 0.462 24 E N -0.149 120.090 120.200 0.066 0.000 2.051 24 E HA -0.222 4.128 4.350 0.000 0.000 0.192 24 E C 2.176 178.980 176.600 0.340 0.000 0.991 24 E CA 1.638 58.161 56.400 0.205 0.000 0.799 24 E CB -0.522 29.365 29.700 0.311 0.000 0.748 24 E HN 0.752 nan 8.360 nan 0.000 0.449 25 Y N 1.128 121.499 120.300 0.119 0.000 2.293 25 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 25 Y C 2.732 178.676 175.900 0.073 0.000 1.137 25 Y CA 0.034 58.184 58.100 0.084 0.000 1.202 25 Y CB -0.287 38.218 38.460 0.076 0.000 0.990 25 Y HN 0.065 nan 8.280 nan 0.000 0.537 26 A N 0.473 123.433 122.820 0.233 0.000 1.865 26 A HA -0.183 4.137 4.320 0.000 0.000 0.217 26 A C 2.372 180.042 177.584 0.144 0.000 1.191 26 A CA 2.022 54.151 52.037 0.155 0.000 0.623 26 A CB -1.233 17.840 19.000 0.122 0.000 0.826 26 A HN 0.223 nan 8.150 nan 0.000 0.444 27 V N -0.016 119.988 119.914 0.150 0.000 2.252 27 V HA -0.317 3.803 4.120 0.000 0.000 0.249 27 V C 2.501 178.668 176.094 0.123 0.000 1.056 27 V CA 2.572 64.952 62.300 0.133 0.000 1.022 27 V CB -0.761 31.143 31.823 0.135 0.000 0.641 27 V HN 0.561 nan 8.190 nan 0.000 0.445 28 K N 0.027 120.512 120.400 0.142 0.000 2.160 28 K HA -0.175 4.145 4.320 0.000 0.000 0.206 28 K C 2.046 178.690 176.600 0.072 0.000 1.047 28 K CA 1.598 57.945 56.287 0.100 0.000 0.930 28 K CB -0.450 32.105 32.500 0.091 0.000 0.720 28 K HN 0.540 nan 8.250 nan 0.000 0.450 29 A N -0.379 122.493 122.820 0.087 0.000 2.021 29 A HA -0.002 4.318 4.320 0.000 0.000 0.216 29 A C 2.123 179.748 177.584 0.069 0.000 1.163 29 A CA 0.712 52.789 52.037 0.067 0.000 0.676 29 A CB -0.153 18.890 19.000 0.072 0.000 0.818 29 A HN 0.067 nan 8.150 nan 0.000 0.453 30 V N 0.475 120.440 119.914 0.085 0.000 2.343 30 V HA -0.284 3.836 4.120 0.000 0.000 0.247 30 V C 2.365 178.501 176.094 0.070 0.000 1.051 30 V CA 2.367 64.721 62.300 0.089 0.000 1.036 30 V CB -0.868 31.016 31.823 0.103 0.000 0.654 30 V HN 0.640 nan 8.190 nan 0.000 0.451 31 E N 0.330 120.567 120.200 0.062 0.000 2.031 31 E HA -0.233 4.117 4.350 0.000 0.000 0.193 31 E C 2.226 178.843 176.600 0.029 0.000 0.994 31 E CA 1.327 57.753 56.400 0.044 0.000 0.800 31 E CB -0.417 29.309 29.700 0.042 0.000 0.752 31 E HN 0.650 nan 8.360 nan 0.000 0.447 32 N N 0.988 119.704 118.700 0.027 0.000 2.184 32 N HA -0.135 4.605 4.740 0.000 0.000 0.190 32 N C 1.020 176.537 175.510 0.010 0.000 1.011 32 N CA 0.940 53.999 53.050 0.014 0.000 0.867 32 N CB -0.072 38.424 38.487 0.014 0.000 0.993 32 N HN 0.078 nan 8.380 nan 0.000 0.433 33 G N -0.270 108.543 108.800 0.022 0.000 2.516 33 G HA2 0.173 4.133 3.960 0.000 0.000 0.276 33 G HA3 0.173 4.133 3.960 0.000 0.000 0.276 33 G C 0.119 175.020 174.900 0.002 0.000 1.390 33 G CA 0.199 45.309 45.100 0.018 0.000 1.050 33 G HN 0.396 nan 8.290 nan 0.000 0.519 34 T N -2.536 112.015 114.554 -0.005 0.000 2.680 34 T HA 0.382 4.732 4.350 0.000 0.000 0.314 34 T C 0.639 175.329 174.700 -0.016 0.000 1.045 34 T CA 0.490 62.577 62.100 -0.021 0.000 1.025 34 T CB 0.597 69.451 68.868 -0.024 0.000 1.000 34 T HN 0.959 nan 8.240 nan 0.000 0.535 35 T N -1.026 113.512 114.554 -0.027 0.000 2.824 35 T HA 0.627 4.977 4.350 0.000 0.000 0.280 35 T C -0.257 174.444 174.700 0.001 0.000 0.995 35 T CA -0.727 61.365 62.100 -0.013 0.000 1.009 35 T CB 1.038 69.891 68.868 -0.024 0.000 0.955 35 T HN 1.027 nan 8.240 nan 0.000 0.452 36 S N 2.959 118.672 115.700 0.021 0.000 2.568 36 S HA 0.880 5.350 4.470 0.000 0.000 0.293 36 S C -0.420 174.219 174.600 0.066 0.000 1.089 36 S CA -0.989 57.238 58.200 0.045 0.000 0.945 36 S CB 1.138 64.365 63.200 0.044 0.000 1.077 36 S HN 1.221 nan 8.310 nan 0.000 0.485 37 I N -2.380 118.251 120.570 0.101 0.000 3.279 37 I HA 1.018 5.188 4.170 0.000 0.000 0.315 37 I C -0.272 175.948 176.117 0.172 0.000 1.225 37 I CA -1.113 60.246 61.300 0.097 0.000 0.947 37 I CB 1.799 39.833 38.000 0.057 0.000 1.293 37 I HN 0.998 nan 8.210 nan 0.000 0.468 38 G N 1.835 110.690 108.800 0.090 0.000 2.667 38 G HA2 0.679 4.639 3.960 0.000 0.000 0.294 38 G HA3 0.679 4.639 3.960 0.000 0.000 0.294 38 G C -1.601 173.234 174.900 -0.110 0.000 1.467 38 G CA -0.765 44.330 45.100 -0.008 0.000 0.852 38 G HN 1.060 nan 8.290 nan 0.000 0.521 39 I N -1.469 118.965 120.570 -0.228 0.000 2.571 39 I HA 0.601 4.771 4.170 0.000 0.000 0.289 39 I C -0.634 175.386 176.117 -0.163 0.000 1.115 39 I CA -1.140 60.074 61.300 -0.144 0.000 1.045 39 I CB 2.537 40.482 38.000 -0.092 0.000 1.238 39 I HN 0.445 nan 8.210 nan 0.000 0.424 40 K N 6.002 126.342 120.400 -0.100 0.000 2.285 40 K HA 0.519 4.839 4.320 0.000 0.000 0.286 40 K C -0.123 176.443 176.600 -0.058 0.000 1.072 40 K CA -0.442 55.797 56.287 -0.079 0.000 0.913 40 K CB 0.915 33.380 32.500 -0.058 0.000 1.067 40 K HN 0.967 nan 8.250 nan 0.000 0.479 41 C N 2.392 121.662 119.300 -0.051 0.000 2.942 41 C HA 0.434 4.894 4.460 0.000 0.000 0.353 41 C C 1.681 176.652 174.990 -0.031 0.000 2.933 41 C CA -0.730 58.267 59.018 -0.036 0.000 1.840 41 C CB 0.000 27.723 27.740 -0.028 0.000 2.833 41 C HN 0.843 nan 8.230 nan 0.000 0.440 42 N N 2.789 121.475 118.700 -0.023 0.000 2.055 42 N HA -0.114 4.626 4.740 0.000 0.000 0.200 42 N C -0.033 175.461 175.510 -0.028 0.000 1.037 42 N CA 2.454 55.491 53.050 -0.022 0.000 0.881 42 N CB -0.645 37.833 38.487 -0.015 0.000 1.075 42 N HN 0.978 nan 8.380 nan 0.000 0.470 43 D N -1.231 119.152 120.400 -0.027 0.000 2.616 43 D HA 0.472 5.112 4.640 0.000 0.000 0.238 43 D C 0.286 176.566 176.300 -0.033 0.000 1.354 43 D CA -0.157 53.823 54.000 -0.032 0.000 0.970 43 D CB 1.388 42.169 40.800 -0.033 0.000 1.369 43 D HN 0.401 nan 8.370 nan 0.000 0.585 44 G N 0.237 109.024 108.800 -0.021 0.000 2.483 44 G HA2 0.351 4.311 3.960 0.000 0.000 0.521 44 G HA3 0.351 4.311 3.960 0.000 0.000 0.521 44 G C -0.808 174.084 174.900 -0.013 0.000 1.278 44 G CA -0.280 44.815 45.100 -0.009 0.000 0.965 44 G HN 1.378 nan 8.290 nan 0.000 0.504 45 V N -3.833 116.073 119.914 -0.013 0.000 3.167 45 V HA 0.960 5.080 4.120 0.000 0.000 0.310 45 V C -0.255 175.749 176.094 -0.150 0.000 1.207 45 V CA -0.911 61.306 62.300 -0.138 0.000 1.059 45 V CB 1.695 33.354 31.823 -0.274 0.000 1.079 45 V HN 1.706 nan 8.190 nan 0.000 0.446 46 V N 1.195 120.892 119.914 -0.361 0.000 2.733 46 V HA 0.678 4.798 4.120 0.000 0.000 0.306 46 V C -1.217 174.619 176.094 -0.430 0.000 1.084 46 V CA -0.125 62.046 62.300 -0.215 0.000 0.905 46 V CB 1.672 33.464 31.823 -0.053 0.000 1.010 46 V HN 0.795 nan 8.190 nan 0.000 0.424 47 F N 2.184 122.193 119.950 0.098 0.000 2.598 47 F HA 0.962 5.489 4.527 -0.000 0.000 0.327 47 F C 0.359 176.172 175.800 0.021 0.000 1.057 47 F CA -0.684 57.356 58.000 0.068 0.000 0.957 47 F CB 2.209 41.265 39.000 0.094 0.000 1.278 47 F HN 0.625 nan 8.300 nan 0.000 0.484 48 A N 0.766 123.727 122.820 0.234 0.000 2.577 48 A HA 0.700 5.020 4.320 0.000 0.000 0.297 48 A C -2.033 175.615 177.584 0.106 0.000 1.060 48 A CA -0.611 51.502 52.037 0.126 0.000 0.697 48 A CB 1.397 20.450 19.000 0.089 0.000 1.281 48 A HN 0.738 nan 8.150 nan 0.000 0.402 49 V N 0.478 120.440 119.914 0.079 0.000 3.119 49 V HA 0.772 4.892 4.120 0.000 0.000 0.311 49 V C -0.725 175.409 176.094 0.068 0.000 1.259 49 V CA -0.480 61.850 62.300 0.049 0.000 1.067 49 V CB 2.143 33.966 31.823 -0.000 0.000 1.123 49 V HN 0.998 nan 8.190 nan 0.000 0.463 50 E N 1.818 122.043 120.200 0.042 0.000 2.489 50 E HA 0.353 4.703 4.350 0.000 0.000 0.232 50 E C -0.923 175.726 176.600 0.081 0.000 0.990 50 E CA -0.475 55.965 56.400 0.065 0.000 0.768 50 E CB 0.683 30.358 29.700 -0.041 0.000 1.270 50 E HN 0.519 nan 8.360 nan 0.000 0.423 51 K N 3.138 123.616 120.400 0.130 0.000 2.368 51 K HA 0.237 4.557 4.320 0.000 0.000 0.282 51 K C -0.196 176.493 176.600 0.149 0.000 1.035 51 K CA -0.026 56.322 56.287 0.101 0.000 0.973 51 K CB 0.952 33.502 32.500 0.084 0.000 0.957 51 K HN 0.436 nan 8.250 nan 0.000 0.474 52 L N 5.520 126.805 121.223 0.103 0.000 2.297 52 L HA 0.307 4.647 4.340 0.000 0.000 0.277 52 L C -0.084 176.845 176.870 0.098 0.000 1.040 52 L CA -0.614 54.299 54.840 0.122 0.000 0.867 52 L CB 0.500 42.604 42.059 0.076 0.000 1.244 52 L HN 0.555 nan 8.230 nan 0.000 0.433 53 I N 2.986 123.622 120.570 0.111 0.000 2.705 53 I HA -0.109 4.061 4.170 0.000 0.000 0.291 53 I C 1.716 177.872 176.117 0.065 0.000 1.146 53 I CA 0.278 61.620 61.300 0.069 0.000 1.383 53 I CB 0.537 38.567 38.000 0.050 0.000 1.454 53 I HN 0.654 nan 8.210 nan 0.000 0.581 54 T N 0.774 115.357 114.554 0.048 0.000 3.088 54 T HA 0.030 4.380 4.350 0.000 0.000 0.259 54 T C 0.666 175.385 174.700 0.032 0.000 1.122 54 T CA 0.338 62.462 62.100 0.040 0.000 1.095 54 T CB 0.287 69.174 68.868 0.031 0.000 0.930 54 T HN 0.529 nan 8.240 nan 0.000 0.508 55 S N -0.978 114.739 115.700 0.028 0.000 2.643 55 S HA 0.443 4.913 4.470 0.000 0.000 0.270 55 S C -0.488 174.123 174.600 0.018 0.000 1.166 55 S CA -0.890 57.323 58.200 0.022 0.000 0.815 55 S CB 1.449 64.660 63.200 0.018 0.000 1.139 55 S HN 0.193 nan 8.310 nan 0.000 0.472 56 K N 1.068 121.476 120.400 0.014 0.000 2.487 56 K HA 0.313 4.633 4.320 0.000 0.000 0.192 56 K C 0.527 177.132 176.600 0.008 0.000 1.027 56 K CA 0.363 56.656 56.287 0.010 0.000 1.054 56 K CB -0.173 32.332 32.500 0.009 0.000 0.824 56 K HN 0.442 nan 8.250 nan 0.000 0.510 57 L N 1.783 123.011 121.223 0.009 0.000 2.851 57 L HA 0.146 4.486 4.340 0.000 0.000 0.237 57 L C -0.640 176.235 176.870 0.008 0.000 1.257 57 L CA -0.225 54.620 54.840 0.008 0.000 1.061 57 L CB 0.161 42.225 42.059 0.008 0.000 1.372 57 L HN 0.048 nan 8.230 nan 0.000 0.493 58 L N 0.662 121.890 121.223 0.008 0.000 2.325 58 L HA 0.364 4.704 4.340 0.000 0.000 0.281 58 L C 0.083 176.956 176.870 0.005 0.000 1.004 58 L CA -0.492 54.353 54.840 0.009 0.000 0.823 58 L CB 1.817 43.884 42.059 0.014 0.000 1.236 58 L HN -0.225 nan 8.230 nan 0.000 0.415 59 V N 5.777 125.693 119.914 0.004 0.000 2.485 59 V HA 0.160 4.280 4.120 0.000 0.000 0.287 59 V C -1.841 174.253 176.094 0.000 0.000 1.022 59 V CA -0.991 61.309 62.300 0.001 0.000 1.067 59 V CB 0.519 32.341 31.823 -0.000 0.000 0.967 59 V HN 0.624 nan 8.190 nan 0.000 0.479 60 P HA 0.213 nan 4.420 nan 0.000 0.274 60 P C 0.326 177.625 177.300 -0.002 0.000 1.231 60 P CA -0.169 62.927 63.100 -0.005 0.000 0.790 60 P CB 0.428 32.119 31.700 -0.014 0.000 0.951 61 Q N -1.069 118.733 119.800 0.004 0.000 2.424 61 Q HA -0.216 4.124 4.340 0.000 0.000 0.234 61 Q C 0.741 176.743 176.000 0.003 0.000 0.748 61 Q CA 1.203 57.012 55.803 0.010 0.000 1.286 61 Q CB -0.859 27.881 28.738 0.003 0.000 1.494 61 Q HN 0.504 nan 8.270 nan 0.000 0.683 62 K N 0.431 120.834 120.400 0.005 0.000 2.218 62 K HA 0.184 4.504 4.320 0.000 0.000 0.222 62 K C 0.746 177.349 176.600 0.005 0.000 1.030 62 K CA 0.152 56.438 56.287 -0.002 0.000 0.946 62 K CB -0.445 32.055 32.500 -0.001 0.000 1.000 62 K HN 0.227 nan 8.250 nan 0.000 0.461 63 N N 3.026 121.736 118.700 0.016 0.000 2.454 63 N HA -0.000 4.740 4.740 0.000 0.000 0.285 63 N C -0.559 174.976 175.510 0.042 0.000 1.233 63 N CA 0.062 53.126 53.050 0.024 0.000 1.036 63 N CB 0.257 38.758 38.487 0.025 0.000 1.423 63 N HN -0.063 nan 8.380 nan 0.000 0.495 64 V N 2.863 122.804 119.914 0.046 0.000 2.540 64 V HA -0.059 4.061 4.120 0.000 0.000 0.297 64 V C 1.411 177.566 176.094 0.102 0.000 1.024 64 V CA 0.534 62.894 62.300 0.100 0.000 1.105 64 V CB 0.798 32.661 31.823 0.067 0.000 0.938 64 V HN 0.532 nan 8.190 nan 0.000 0.482 65 K N 4.146 124.603 120.400 0.095 0.000 2.354 65 K HA 0.364 4.684 4.320 0.000 0.000 0.194 65 K C 0.196 176.793 176.600 -0.004 0.000 1.038 65 K CA 0.207 56.489 56.287 -0.008 0.000 1.052 65 K CB 0.479 32.921 32.500 -0.097 0.000 0.861 65 K HN 0.534 nan 8.250 nan 0.000 0.535 66 I N 1.883 122.540 120.570 0.145 0.000 2.428 66 I HA 0.131 4.301 4.170 0.000 0.000 0.296 66 I C -0.425 175.869 176.117 0.295 0.000 0.985 66 I CA -0.508 60.884 61.300 0.154 0.000 1.260 66 I CB 1.435 39.490 38.000 0.092 0.000 1.389 66 I HN 0.005 nan 8.210 nan 0.000 0.484 67 Q N 4.032 123.928 119.800 0.160 0.000 2.359 67 Q HA 0.508 4.848 4.340 0.000 0.000 0.274 67 Q C -1.090 174.891 176.000 -0.030 0.000 1.074 67 Q CA -0.690 55.201 55.803 0.147 0.000 0.810 67 Q CB 3.454 32.262 28.738 0.116 0.000 1.342 67 Q HN 0.510 nan 8.270 nan 0.000 0.427 68 V N 1.879 121.789 119.914 -0.006 0.000 2.863 68 V HA 0.649 4.769 4.120 0.000 0.000 0.307 68 V C -1.016 175.015 176.094 -0.105 0.000 1.061 68 V CA -0.280 61.923 62.300 -0.161 0.000 1.024 68 V CB 1.591 33.444 31.823 0.051 0.000 1.049 68 V HN 0.589 nan 8.190 nan 0.000 0.471 69 V N 5.723 125.549 119.914 -0.147 0.000 2.577 69 V HA 0.481 4.601 4.120 0.000 0.000 0.303 69 V C 0.138 176.065 176.094 -0.279 0.000 1.042 69 V CA 0.444 62.634 62.300 -0.184 0.000 0.872 69 V CB 0.756 32.467 31.823 -0.187 0.000 0.998 69 V HN 1.213 nan 8.190 nan 0.000 0.423 70 D N 2.870 123.100 120.400 -0.284 0.000 4.454 70 D HA -0.249 4.391 4.640 0.000 0.000 0.140 70 D C 1.013 177.166 176.300 -0.246 0.000 0.720 70 D CA 2.217 56.009 54.000 -0.346 0.000 1.158 70 D CB -0.351 40.045 40.800 -0.674 0.000 0.598 70 D HN 0.847 nan 8.370 nan 0.000 0.553 71 R N -0.230 120.077 120.500 -0.321 0.000 2.478 71 R HA 0.177 4.517 4.340 0.000 0.000 0.357 71 R C 0.232 176.534 176.300 0.004 0.000 0.771 71 R CA 0.391 56.430 56.100 -0.101 0.000 1.002 71 R CB -0.495 29.772 30.300 -0.055 0.000 1.595 71 R HN 0.827 nan 8.270 nan 0.000 0.562 72 H N -1.120 117.978 119.070 0.048 0.000 3.780 72 H HA 0.391 4.947 4.556 -0.000 0.000 0.266 72 H C -0.666 174.728 175.328 0.109 0.000 1.144 72 H CA -0.488 55.607 56.048 0.079 0.000 1.176 72 H CB 0.514 30.297 29.762 0.035 0.000 1.690 72 H HN 0.066 nan 8.280 nan 0.000 0.835 73 I N 2.718 123.444 120.570 0.260 0.000 2.410 73 I HA 0.389 4.559 4.170 0.000 0.000 0.286 73 I C 0.553 176.652 176.117 -0.030 0.000 1.009 73 I CA -0.810 60.632 61.300 0.236 0.000 1.111 73 I CB 1.831 39.979 38.000 0.246 0.000 1.262 73 I HN 0.288 nan 8.210 nan 0.000 0.443 74 G N 4.262 113.098 108.800 0.060 0.000 2.539 74 G HA2 0.441 4.401 3.960 0.000 0.000 0.258 74 G HA3 0.441 4.401 3.960 0.000 0.000 0.258 74 G C -1.123 173.464 174.900 -0.521 0.000 1.202 74 G CA -0.150 44.746 45.100 -0.340 0.000 0.851 74 G HN 0.677 nan 8.290 nan 0.000 0.556 75 C N 0.403 119.304 119.300 -0.666 0.000 3.146 75 C HA 0.627 5.087 4.460 0.000 0.000 0.405 75 C C -0.808 174.038 174.990 -0.240 0.000 1.012 75 C CA -0.365 58.395 59.018 -0.430 0.000 1.217 75 C CB 0.527 28.162 27.740 -0.174 0.000 1.599 75 C HN 0.890 nan 8.230 nan 0.000 0.567 76 V N 5.921 125.767 119.914 -0.114 0.000 3.232 76 V HA 0.914 5.034 4.120 0.000 0.000 0.303 76 V C -1.416 174.823 176.094 0.242 0.000 1.311 76 V CA -0.218 62.108 62.300 0.044 0.000 1.061 76 V CB 2.706 34.491 31.823 -0.064 0.000 1.085 76 V HN 1.100 nan 8.190 nan 0.000 0.447 77 Y N 0.261 120.576 120.300 0.025 0.000 2.982 77 Y HA 0.900 5.450 4.550 0.000 0.000 0.312 77 Y C -0.631 175.299 175.900 0.050 0.000 1.601 77 Y CA -0.321 57.807 58.100 0.046 0.000 1.092 77 Y CB 1.303 39.782 38.460 0.030 0.000 1.918 77 Y HN 0.985 nan 8.280 nan 0.000 0.425 78 S N -0.768 115.046 115.700 0.190 0.000 2.586 78 S HA 0.751 5.221 4.470 0.000 0.000 0.277 78 S C -0.411 174.290 174.600 0.168 0.000 1.131 78 S CA -0.093 58.159 58.200 0.088 0.000 0.848 78 S CB 1.065 64.282 63.200 0.029 0.000 1.091 78 S HN 2.544 nan 8.310 nan 0.000 0.453 79 G N 1.073 109.948 108.800 0.125 0.000 1.844 79 G HA2 0.046 4.006 3.960 0.000 0.000 0.177 79 G HA3 0.046 4.006 3.960 0.000 0.000 0.177 79 G C -1.477 173.487 174.900 0.108 0.000 1.010 79 G CA -0.416 44.752 45.100 0.113 0.000 1.257 79 G HN 1.117 nan 8.290 nan 0.000 0.428 80 L N 2.709 124.003 121.223 0.119 0.000 2.255 80 L HA 0.354 4.694 4.340 0.000 0.000 0.289 80 L C 1.792 178.753 176.870 0.152 0.000 1.046 80 L CA -1.041 53.856 54.840 0.095 0.000 0.816 80 L CB 1.180 43.268 42.059 0.049 0.000 1.197 80 L HN 0.422 nan 8.230 nan 0.000 0.427 81 I N 4.221 124.881 120.570 0.151 0.000 2.163 81 I HA -0.153 4.017 4.170 0.000 0.000 0.243 81 I C -0.268 175.972 176.117 0.204 0.000 1.085 81 I CA 1.519 62.951 61.300 0.219 0.000 1.347 81 I CB -1.906 36.173 38.000 0.131 0.000 1.044 81 I HN 0.497 nan 8.210 nan 0.000 0.408 82 P HA -0.088 nan 4.420 nan 0.000 0.217 82 P C 1.161 178.509 177.300 0.081 0.000 1.151 82 P CA 1.209 64.360 63.100 0.086 0.000 0.828 82 P CB 0.069 31.796 31.700 0.045 0.000 0.788 83 D N -0.765 119.659 120.400 0.041 0.000 2.104 83 D HA -0.119 4.521 4.640 0.000 0.000 0.194 83 D C 2.232 178.534 176.300 0.003 0.000 0.994 83 D CA 1.721 55.704 54.000 -0.028 0.000 0.830 83 D CB -1.106 39.629 40.800 -0.108 0.000 0.959 83 D HN 0.070 nan 8.370 nan 0.000 0.452 84 G N 0.498 109.255 108.800 -0.072 0.000 2.511 84 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 84 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 84 G C 1.667 176.312 174.900 -0.425 0.000 1.218 84 G CA 0.699 45.422 45.100 -0.629 0.000 0.788 84 G HN 0.178 nan 8.290 nan 0.000 0.560 85 R N -0.541 119.923 120.500 -0.060 0.000 2.113 85 R HA -0.225 4.115 4.340 0.000 0.000 0.244 85 R C 2.359 178.698 176.300 0.064 0.000 1.142 85 R CA 1.916 58.043 56.100 0.044 0.000 0.953 85 R CB -0.668 29.700 30.300 0.114 0.000 0.860 85 R HN 0.569 nan 8.270 nan 0.000 0.438 86 H N 1.007 120.072 119.070 -0.008 0.000 2.265 86 H HA -0.181 4.375 4.556 -0.000 0.000 0.295 86 H C 1.879 177.229 175.328 0.037 0.000 1.084 86 H CA 2.012 58.086 56.048 0.043 0.000 1.261 86 H CB -0.677 29.138 29.762 0.088 0.000 1.360 86 H HN 0.111 nan 8.280 nan 0.000 0.487 87 L N 0.484 121.686 121.223 -0.036 0.000 2.089 87 L HA -0.161 4.179 4.340 0.000 0.000 0.213 87 L C 2.732 179.442 176.870 -0.267 0.000 1.079 87 L CA 1.533 56.212 54.840 -0.268 0.000 0.758 87 L CB -1.006 40.879 42.059 -0.292 0.000 0.891 87 L HN 0.258 nan 8.230 nan 0.000 0.433 88 V N -0.218 119.578 119.914 -0.198 0.000 2.343 88 V HA -0.333 3.787 4.120 0.000 0.000 0.247 88 V C 2.194 178.227 176.094 -0.102 0.000 1.051 88 V CA 2.119 64.325 62.300 -0.156 0.000 1.036 88 V CB -1.031 30.731 31.823 -0.102 0.000 0.654 88 V HN 0.561 nan 8.190 nan 0.000 0.451 89 N N 0.197 118.866 118.700 -0.051 0.000 2.043 89 N HA -0.244 4.496 4.740 0.000 0.000 0.193 89 N C 2.015 177.467 175.510 -0.098 0.000 1.037 89 N CA 1.497 54.524 53.050 -0.037 0.000 0.851 89 N CB -0.310 38.194 38.487 0.028 0.000 1.027 89 N HN 0.253 nan 8.380 nan 0.000 0.422 90 R N 1.010 121.405 120.500 -0.174 0.000 2.096 90 R HA -0.080 4.260 4.340 0.000 0.000 0.240 90 R C 2.132 178.290 176.300 -0.236 0.000 1.139 90 R CA 1.924 57.827 56.100 -0.328 0.000 0.952 90 R CB -1.221 28.584 30.300 -0.825 0.000 0.854 90 R HN 0.321 nan 8.270 nan 0.000 0.436 91 G N -0.153 108.535 108.800 -0.186 0.000 2.450 91 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 91 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 91 G C 1.478 176.322 174.900 -0.094 0.000 1.130 91 G CA 0.808 45.914 45.100 0.010 0.000 0.760 91 G HN 0.358 nan 8.290 nan 0.000 0.557 92 R N 0.226 120.656 120.500 -0.117 0.000 2.092 92 R HA 0.004 4.344 4.340 0.000 0.000 0.231 92 R C 2.530 178.752 176.300 -0.130 0.000 1.119 92 R CA 1.344 57.361 56.100 -0.138 0.000 0.970 92 R CB -0.178 30.062 30.300 -0.100 0.000 0.864 92 R HN 0.480 nan 8.270 nan 0.000 0.440 93 E N 0.633 120.769 120.200 -0.106 0.000 2.001 93 E HA -0.207 4.143 4.350 0.000 0.000 0.193 93 E C 1.861 178.414 176.600 -0.079 0.000 0.994 93 E CA 1.144 57.495 56.400 -0.082 0.000 0.815 93 E CB -0.087 29.571 29.700 -0.070 0.000 0.770 93 E HN 0.200 nan 8.360 nan 0.000 0.453 94 E N 0.517 120.673 120.200 -0.074 0.000 2.172 94 E HA -0.348 4.002 4.350 0.000 0.000 0.213 94 E C 1.811 178.385 176.600 -0.043 0.000 1.051 94 E CA 1.834 58.216 56.400 -0.031 0.000 0.860 94 E CB -0.223 29.472 29.700 -0.007 0.000 0.755 94 E HN 0.332 nan 8.360 nan 0.000 0.462 95 A N 0.605 123.316 122.820 -0.182 0.000 1.828 95 A HA -0.127 4.193 4.320 0.000 0.000 0.215 95 A C 2.426 179.932 177.584 -0.129 0.000 1.203 95 A CA 2.236 54.102 52.037 -0.285 0.000 0.614 95 A CB -1.299 17.433 19.000 -0.446 0.000 0.844 95 A HN 0.380 nan 8.150 nan 0.000 0.445 96 A N -0.173 122.574 122.820 -0.122 0.000 2.032 96 A HA -0.151 4.169 4.320 0.000 0.000 0.221 96 A C 2.498 180.072 177.584 -0.018 0.000 1.165 96 A CA 2.706 54.702 52.037 -0.069 0.000 0.645 96 A CB -0.974 17.980 19.000 -0.077 0.000 0.807 96 A HN 1.074 nan 8.150 nan 0.000 0.453 97 S N -1.119 114.577 115.700 -0.007 0.000 2.345 97 S HA -0.152 4.318 4.470 0.000 0.000 0.219 97 S C 1.857 176.466 174.600 0.016 0.000 1.031 97 S CA 1.364 59.558 58.200 -0.010 0.000 0.984 97 S CB -0.758 62.431 63.200 -0.018 0.000 0.874 97 S HN 0.628 nan 8.310 nan 0.000 0.451 98 F N 3.073 122.952 119.950 -0.119 0.000 2.043 98 F HA -0.119 4.408 4.527 0.000 0.000 0.297 98 F C 2.411 178.148 175.800 -0.105 0.000 1.118 98 F CA 2.226 60.154 58.000 -0.119 0.000 1.202 98 F CB -0.897 38.094 39.000 -0.014 0.000 0.965 98 F HN 0.293 nan 8.300 nan 0.000 0.482 99 K N 0.384 121.048 120.400 0.440 0.000 2.059 99 K HA -0.273 4.047 4.320 0.000 0.000 0.212 99 K C 2.312 178.982 176.600 0.117 0.000 1.050 99 K CA 2.106 58.554 56.287 0.269 0.000 0.927 99 K CB -0.302 32.248 32.500 0.084 0.000 0.714 99 K HN 0.288 nan 8.250 nan 0.000 0.447 100 K N 0.201 120.621 120.400 0.032 0.000 2.097 100 K HA -0.167 4.153 4.320 0.000 0.000 0.206 100 K C 2.129 178.685 176.600 -0.073 0.000 1.049 100 K CA 1.253 57.527 56.287 -0.021 0.000 0.933 100 K CB -0.126 32.349 32.500 -0.040 0.000 0.717 100 K HN 0.137 nan 8.250 nan 0.000 0.442 101 L N -0.427 120.689 121.223 -0.177 0.000 2.034 101 L HA -0.121 4.219 4.340 0.000 0.000 0.203 101 L C 1.526 178.188 176.870 -0.347 0.000 1.074 101 L CA 1.779 56.391 54.840 -0.379 0.000 0.748 101 L CB -0.390 41.223 42.059 -0.742 0.000 0.905 101 L HN 0.096 nan 8.230 nan 0.000 0.439 102 Y N -0.367 119.855 120.300 -0.131 0.000 2.457 102 Y HA 0.166 4.716 4.550 -0.000 0.000 0.263 102 Y C 1.966 177.889 175.900 0.037 0.000 1.164 102 Y CA 0.209 58.247 58.100 -0.103 0.000 1.274 102 Y CB -0.224 38.067 38.460 -0.281 0.000 1.097 102 Y HN 0.325 nan 8.280 nan 0.000 0.523 103 K N -0.484 120.026 120.400 0.183 0.000 5.503 103 K HA -0.287 4.033 4.320 0.000 0.000 0.447 103 K C 0.666 177.376 176.600 0.183 0.000 0.396 103 K CA 1.722 58.097 56.287 0.146 0.000 1.904 103 K CB -1.574 30.987 32.500 0.102 0.000 0.786 103 K HN 0.292 nan 8.250 nan 0.000 0.639 104 T N 3.117 117.815 114.554 0.240 0.000 2.834 104 T HA 0.299 4.649 4.350 0.000 0.000 0.298 104 T C -2.482 172.364 174.700 0.243 0.000 0.966 104 T CA -1.470 60.759 62.100 0.216 0.000 1.141 104 T CB 0.804 69.794 68.868 0.203 0.000 0.905 104 T HN 0.220 nan 8.240 nan 0.000 0.535 105 P HA 0.034 nan 4.420 nan 0.000 0.263 105 P C 0.258 177.543 177.300 -0.025 0.000 1.175 105 P CA -0.387 62.789 63.100 0.126 0.000 0.761 105 P CB 0.092 31.947 31.700 0.258 0.000 0.794 106 I N 5.061 125.448 120.570 -0.306 0.000 2.828 106 I HA 0.037 4.207 4.170 0.000 0.000 0.292 106 I C -2.305 173.609 176.117 -0.339 0.000 1.206 106 I CA -1.791 59.075 61.300 -0.724 0.000 1.420 106 I CB -0.674 36.709 38.000 -1.028 0.000 1.368 106 I HN 0.197 nan 8.210 nan 0.000 0.556 107 P HA 0.052 nan 4.420 nan 0.000 0.266 107 P C 0.786 178.030 177.300 -0.094 0.000 1.215 107 P CA -0.223 62.803 63.100 -0.123 0.000 0.763 107 P CB 0.336 32.026 31.700 -0.018 0.000 0.806 108 I N 5.752 126.246 120.570 -0.127 0.000 2.185 108 I HA -0.182 3.988 4.170 0.000 0.000 0.246 108 I C -0.753 175.344 176.117 -0.033 0.000 1.088 108 I CA 1.751 63.045 61.300 -0.009 0.000 1.347 108 I CB -3.021 34.940 38.000 -0.065 0.000 1.041 108 I HN 0.338 nan 8.210 nan 0.000 0.415 109 P HA -0.159 nan 4.420 nan 0.000 0.215 109 P C 1.757 179.068 177.300 0.018 0.000 1.157 109 P CA 2.424 65.575 63.100 0.085 0.000 0.874 109 P CB 0.028 31.794 31.700 0.109 0.000 0.790 110 A N -1.596 121.249 122.820 0.042 0.000 1.930 110 A HA -0.132 4.188 4.320 0.000 0.000 0.215 110 A C 2.029 179.650 177.584 0.061 0.000 1.176 110 A CA 0.725 52.805 52.037 0.072 0.000 0.632 110 A CB -1.704 17.377 19.000 0.134 0.000 0.819 110 A HN 0.069 nan 8.150 nan 0.000 0.445 111 F N 1.790 121.660 119.950 -0.134 0.000 2.063 111 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 111 F C 2.500 178.157 175.800 -0.238 0.000 1.105 111 F CA 1.189 59.090 58.000 -0.165 0.000 1.215 111 F CB -1.116 37.802 39.000 -0.138 0.000 0.972 111 F HN 0.282 nan 8.300 nan 0.000 0.483 112 A N -0.087 122.447 122.820 -0.477 0.000 1.884 112 A HA -0.340 3.980 4.320 0.000 0.000 0.219 112 A C 2.049 179.168 177.584 -0.776 0.000 1.197 112 A CA 2.375 53.923 52.037 -0.814 0.000 0.637 112 A CB -1.536 16.796 19.000 -1.114 0.000 0.827 112 A HN 0.514 nan 8.150 nan 0.000 0.450 113 D N -1.243 118.901 120.400 -0.427 0.000 2.106 113 D HA -0.182 4.458 4.640 0.000 0.000 0.191 113 D C 2.214 178.420 176.300 -0.156 0.000 0.997 113 D CA 1.407 55.292 54.000 -0.192 0.000 0.834 113 D CB -0.063 40.750 40.800 0.022 0.000 0.956 113 D HN 0.228 nan 8.370 nan 0.000 0.448 114 R N -0.136 120.316 120.500 -0.080 0.000 2.140 114 R HA -0.179 4.161 4.340 0.000 0.000 0.250 114 R C 2.507 178.744 176.300 -0.105 0.000 1.150 114 R CA 0.921 57.014 56.100 -0.013 0.000 0.966 114 R CB -0.938 29.429 30.300 0.113 0.000 0.869 114 R HN 0.386 nan 8.270 nan 0.000 0.445 115 L N -1.025 120.019 121.223 -0.299 0.000 2.095 115 L HA -0.019 4.321 4.340 0.000 0.000 0.204 115 L C 2.592 179.273 176.870 -0.316 0.000 1.080 115 L CA 1.212 55.816 54.840 -0.393 0.000 0.759 115 L CB -0.839 40.791 42.059 -0.714 0.000 0.914 115 L HN 0.304 nan 8.230 nan 0.000 0.439 116 G N -0.796 107.777 108.800 -0.379 0.000 2.440 116 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 116 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 116 G C 1.484 176.335 174.900 -0.081 0.000 1.154 116 G CA 0.339 45.300 45.100 -0.232 0.000 0.767 116 G HN 0.260 nan 8.290 nan 0.000 0.552 117 Q N -0.651 119.120 119.800 -0.048 0.000 2.124 117 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 117 Q C 2.159 178.186 176.000 0.044 0.000 0.977 117 Q CA 1.120 56.931 55.803 0.013 0.000 0.850 117 Q CB -0.450 28.309 28.738 0.035 0.000 0.901 117 Q HN 0.694 nan 8.270 nan 0.000 0.429 118 Y N 0.572 120.805 120.300 -0.112 0.000 2.184 118 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 118 Y C 2.246 178.070 175.900 -0.128 0.000 1.129 118 Y CA 0.953 58.995 58.100 -0.096 0.000 1.144 118 Y CB -0.075 38.274 38.460 -0.186 0.000 0.995 118 Y HN -0.171 nan 8.280 nan 0.000 0.513 119 V N 0.810 120.605 119.914 -0.197 0.000 2.490 119 V HA -0.294 3.826 4.120 0.000 0.000 0.250 119 V C 2.401 178.462 176.094 -0.055 0.000 1.061 119 V CA 1.857 63.961 62.300 -0.327 0.000 1.064 119 V CB -0.628 31.009 31.823 -0.310 0.000 0.670 119 V HN 0.441 nan 8.190 nan 0.000 0.461 120 Q N 0.471 120.253 119.800 -0.030 0.000 1.935 120 Q HA -0.295 4.045 4.340 0.000 0.000 0.212 120 Q C 2.451 178.451 176.000 -0.001 0.000 1.008 120 Q CA 2.656 58.456 55.803 -0.005 0.000 0.868 120 Q CB -0.865 27.869 28.738 -0.007 0.000 0.946 120 Q HN 0.565 nan 8.270 nan 0.000 0.418 121 A N 0.839 123.653 122.820 -0.010 0.000 1.923 121 A HA -0.254 4.066 4.320 0.000 0.000 0.222 121 A C 1.479 179.026 177.584 -0.061 0.000 1.258 121 A CA 2.321 54.330 52.037 -0.046 0.000 0.670 121 A CB -1.544 17.437 19.000 -0.032 0.000 0.834 121 A HN 0.663 nan 8.150 nan 0.000 0.470 122 H N 0.185 119.259 119.070 0.006 0.000 2.996 122 H HA 0.163 4.719 4.556 0.000 0.000 0.285 122 H C 1.329 176.683 175.328 0.044 0.000 1.092 122 H CA 1.178 57.283 56.048 0.096 0.000 1.221 122 H CB -0.547 29.351 29.762 0.227 0.000 1.277 122 H HN 0.690 nan 8.280 nan 0.000 0.668 123 T N -4.813 109.751 114.554 0.016 0.000 3.080 123 T HA 0.161 4.511 4.350 0.000 0.000 0.280 123 T C 1.387 175.988 174.700 -0.164 0.000 0.926 123 T CA -0.213 61.871 62.100 -0.026 0.000 0.883 123 T CB -0.086 68.781 68.868 -0.002 0.000 1.194 123 T HN 0.236 nan 8.240 nan 0.000 0.541 124 L N -0.480 120.528 121.223 -0.359 0.000 2.168 124 L HA 0.387 4.727 4.340 0.000 0.000 0.203 124 L C 0.176 176.634 176.870 -0.687 0.000 1.078 124 L CA 0.283 54.724 54.840 -0.664 0.000 0.780 124 L CB -0.141 41.261 42.059 -1.095 0.000 0.939 124 L HN 0.250 nan 8.230 nan 0.000 0.451 125 Y N -0.019 120.223 120.300 -0.096 0.000 2.457 125 Y HA 0.217 4.767 4.550 -0.000 0.000 0.333 125 Y C 1.304 177.165 175.900 -0.065 0.000 1.119 125 Y CA -1.280 56.767 58.100 -0.087 0.000 1.143 125 Y CB 0.256 38.657 38.460 -0.098 0.000 1.230 125 Y HN -0.044 nan 8.280 nan 0.000 0.469 126 N N -0.432 118.325 118.700 0.096 0.000 2.300 126 N HA -0.113 4.627 4.740 0.000 0.000 0.179 126 N C 0.975 176.518 175.510 0.054 0.000 1.016 126 N CA 1.109 54.188 53.050 0.048 0.000 0.876 126 N CB -0.450 38.050 38.487 0.021 0.000 0.979 126 N HN 0.521 nan 8.380 nan 0.000 0.432 127 S N 0.482 116.216 115.700 0.057 0.000 2.500 127 S HA 0.001 4.471 4.470 0.000 0.000 0.239 127 S C 1.067 175.685 174.600 0.030 0.000 0.989 127 S CA 0.523 58.739 58.200 0.026 0.000 0.951 127 S CB -0.364 62.832 63.200 -0.006 0.000 0.759 127 S HN 0.442 nan 8.310 nan 0.000 0.523 128 V N -0.698 119.253 119.914 0.062 0.000 2.919 128 V HA 0.625 4.745 4.120 0.000 0.000 0.316 128 V C -0.271 175.884 176.094 0.101 0.000 1.077 128 V CA -1.501 60.848 62.300 0.082 0.000 0.977 128 V CB 1.821 33.691 31.823 0.080 0.000 1.039 128 V HN 0.058 nan 8.190 nan 0.000 0.441 129 R N 2.075 122.638 120.500 0.106 0.000 2.338 129 R HA 0.544 4.884 4.340 0.000 0.000 0.317 129 R C -2.688 173.656 176.300 0.072 0.000 0.968 129 R CA -1.911 54.227 56.100 0.064 0.000 0.849 129 R CB 1.656 31.961 30.300 0.008 0.000 1.128 129 R HN 0.618 nan 8.270 nan 0.000 0.448 130 P HA -0.113 nan 4.420 nan 0.000 0.266 130 P C -0.884 176.449 177.300 0.055 0.000 1.186 130 P CA 0.353 63.532 63.100 0.131 0.000 0.767 130 P CB 0.267 32.026 31.700 0.098 0.000 0.820 131 F N 1.444 121.372 119.950 -0.036 0.000 2.502 131 F HA 0.225 4.752 4.527 -0.000 0.000 0.371 131 F C 1.739 177.528 175.800 -0.019 0.000 1.083 131 F CA 0.668 58.618 58.000 -0.084 0.000 1.174 131 F CB -0.035 38.862 39.000 -0.172 0.000 1.096 131 F HN 0.299 nan 8.300 nan 0.000 0.545 132 G N 4.152 112.958 108.800 0.009 0.000 3.581 132 G HA2 0.444 4.404 3.960 0.000 0.000 0.255 132 G HA3 0.444 4.404 3.960 0.000 0.000 0.255 132 G C -0.821 174.138 174.900 0.098 0.000 1.121 132 G CA 0.036 45.171 45.100 0.058 0.000 1.739 132 G HN 0.623 nan 8.290 nan 0.000 0.646 133 V N -3.650 116.345 119.914 0.134 0.000 3.147 133 V HA 0.786 4.906 4.120 0.000 0.000 0.299 133 V C -0.695 175.486 176.094 0.145 0.000 1.302 133 V CA -1.087 61.305 62.300 0.153 0.000 1.015 133 V CB 1.599 33.517 31.823 0.157 0.000 1.086 133 V HN 0.036 nan 8.190 nan 0.000 0.437 134 S N 1.185 116.981 115.700 0.162 0.000 2.475 134 S HA 0.865 5.335 4.470 0.000 0.000 0.298 134 S C -0.240 174.477 174.600 0.195 0.000 1.119 134 S CA -0.234 58.060 58.200 0.156 0.000 1.085 134 S CB 1.395 64.677 63.200 0.137 0.000 1.028 134 S HN 1.078 nan 8.310 nan 0.000 0.489 135 T N 4.150 118.825 114.554 0.203 0.000 2.848 135 T HA 0.556 4.906 4.350 0.000 0.000 0.285 135 T C -0.577 174.372 174.700 0.415 0.000 0.995 135 T CA -0.420 61.834 62.100 0.256 0.000 0.970 135 T CB 0.782 69.684 68.868 0.056 0.000 0.976 135 T HN 0.465 nan 8.240 nan 0.000 0.441 136 I N 4.175 124.992 120.570 0.412 0.000 2.493 136 I HA 0.782 4.952 4.170 0.000 0.000 0.298 136 I C -0.651 175.809 176.117 0.572 0.000 0.998 136 I CA -1.017 60.540 61.300 0.429 0.000 1.137 136 I CB 1.311 39.494 38.000 0.304 0.000 1.310 136 I HN 0.768 nan 8.210 nan 0.000 0.445 137 F N 2.512 122.642 119.950 0.300 0.000 2.900 137 F HA 0.883 5.410 4.527 -0.000 0.000 0.321 137 F C -0.377 175.788 175.800 0.608 0.000 1.160 137 F CA -0.713 57.418 58.000 0.219 0.000 0.890 137 F CB 1.253 40.257 39.000 0.006 0.000 1.334 137 F HN 0.642 nan 8.300 nan 0.000 0.459 138 G N -0.857 108.428 108.800 0.809 0.000 2.428 138 G HA2 0.731 4.691 3.960 0.000 0.000 0.304 138 G HA3 0.731 4.691 3.960 0.000 0.000 0.304 138 G C -1.099 174.128 174.900 0.546 0.000 1.303 138 G CA -0.084 45.373 45.100 0.596 0.000 0.825 138 G HN 1.986 nan 8.290 nan 0.000 0.484 139 G N -2.322 106.710 108.800 0.386 0.000 2.335 139 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 139 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 139 G C -0.840 174.177 174.900 0.195 0.000 1.261 139 G CA 0.717 45.990 45.100 0.289 0.000 0.871 139 G HN 1.511 nan 8.290 nan 0.000 0.491 140 V N -0.417 119.545 119.914 0.080 0.000 5.546 140 V HA 0.950 5.070 4.120 0.000 0.000 0.279 140 V C 0.417 176.505 176.094 -0.009 0.000 1.521 140 V CA 0.836 63.176 62.300 0.066 0.000 0.732 140 V CB 1.226 33.064 31.823 0.025 0.000 1.397 140 V HN 1.454 nan 8.190 nan 0.000 0.420 141 D N -2.128 118.263 120.400 -0.015 0.000 5.331 141 D HA -0.056 4.584 4.640 0.000 0.000 0.374 141 D C 0.643 176.951 176.300 0.012 0.000 1.834 141 D CA 0.052 54.032 54.000 -0.034 0.000 1.076 141 D CB -0.244 40.543 40.800 -0.023 0.000 1.436 141 D HN 0.353 nan 8.370 nan 0.000 0.665 142 K N 0.382 120.803 120.400 0.035 0.000 2.161 142 K HA 0.130 4.450 4.320 0.000 0.000 0.205 142 K C 0.372 176.997 176.600 0.040 0.000 1.035 142 K CA 1.067 57.374 56.287 0.032 0.000 0.970 142 K CB -0.484 32.035 32.500 0.033 0.000 0.866 142 K HN 0.594 nan 8.250 nan 0.000 0.461 143 N N 0.659 119.401 118.700 0.070 0.000 3.091 143 N HA 0.229 4.969 4.740 0.000 0.000 0.301 143 N C 0.270 175.792 175.510 0.020 0.000 1.325 143 N CA 0.155 53.238 53.050 0.055 0.000 1.143 143 N CB 0.292 38.822 38.487 0.072 0.000 1.450 143 N HN 0.381 nan 8.380 nan 0.000 0.542 144 G N -0.307 108.495 108.800 0.004 0.000 2.760 144 G HA2 0.037 3.997 3.960 0.000 0.000 0.246 144 G HA3 0.037 3.997 3.960 0.000 0.000 0.246 144 G C -0.542 174.343 174.900 -0.026 0.000 1.359 144 G CA -0.562 44.501 45.100 -0.063 0.000 0.861 144 G HN 0.727 nan 8.290 nan 0.000 0.541 145 A N 0.057 122.832 122.820 -0.074 0.000 2.295 145 A HA 0.912 5.232 4.320 0.000 0.000 0.318 145 A C -0.061 177.486 177.584 -0.061 0.000 1.134 145 A CA 0.237 52.312 52.037 0.064 0.000 0.827 145 A CB 0.949 19.966 19.000 0.028 0.000 1.136 145 A HN 1.459 nan 8.150 nan 0.000 0.493 146 H N -1.005 118.095 119.070 0.050 0.000 2.949 146 H HA 0.808 5.364 4.556 0.000 0.000 0.356 146 H C -1.215 174.132 175.328 0.031 0.000 1.212 146 H CA -0.732 55.322 56.048 0.009 0.000 1.136 146 H CB 1.559 31.379 29.762 0.096 0.000 1.869 146 H HN 0.686 nan 8.280 nan 0.000 0.556 147 L N 1.146 122.382 121.223 0.022 0.000 2.588 147 L HA 0.492 4.832 4.340 0.000 0.000 0.263 147 L C -1.993 174.844 176.870 -0.055 0.000 0.935 147 L CA -0.369 54.507 54.840 0.059 0.000 0.891 147 L CB 1.025 43.108 42.059 0.041 0.000 1.318 147 L HN 0.596 nan 8.230 nan 0.000 0.409 148 Y N 3.703 123.846 120.300 -0.261 0.000 2.698 148 Y HA 0.751 5.301 4.550 0.000 0.000 0.332 148 Y C -0.409 175.387 175.900 -0.174 0.000 1.119 148 Y CA -1.013 57.015 58.100 -0.119 0.000 1.109 148 Y CB 1.974 40.254 38.460 -0.301 0.000 1.308 148 Y HN 0.513 nan 8.280 nan 0.000 0.499 149 M N 2.512 122.385 119.600 0.455 0.000 2.150 149 M HA 0.349 4.829 4.480 0.000 0.000 0.255 149 M C -2.319 174.238 176.300 0.429 0.000 0.963 149 M CA -0.802 54.682 55.300 0.306 0.000 1.033 149 M CB 0.918 33.446 32.600 -0.121 0.000 2.007 149 M HN 0.571 nan 8.290 nan 0.000 0.462 150 L N 4.875 126.349 121.223 0.418 0.000 2.276 150 L HA 0.531 4.871 4.340 0.000 0.000 0.286 150 L C -0.362 176.621 176.870 0.188 0.000 1.061 150 L CA 0.582 55.592 54.840 0.283 0.000 0.807 150 L CB 0.985 43.124 42.059 0.133 0.000 1.177 150 L HN 0.661 nan 8.230 nan 0.000 0.429 151 E N 5.676 125.983 120.200 0.178 0.000 2.239 151 E HA 0.311 4.661 4.350 0.000 0.000 0.261 151 E C -1.967 174.701 176.600 0.112 0.000 1.016 151 E CA -1.685 54.803 56.400 0.146 0.000 0.882 151 E CB 0.997 30.793 29.700 0.161 0.000 1.190 151 E HN 0.441 nan 8.360 nan 0.000 0.415 152 P HA -0.139 nan 4.420 nan 0.000 0.217 152 P C 0.932 178.293 177.300 0.101 0.000 1.148 152 P CA 1.381 64.554 63.100 0.123 0.000 0.828 152 P CB 0.224 31.999 31.700 0.125 0.000 0.783 153 S N -1.948 113.806 115.700 0.091 0.000 2.447 153 S HA 0.060 4.530 4.470 0.000 0.000 0.233 153 S C 1.838 176.470 174.600 0.054 0.000 1.006 153 S CA 1.242 59.484 58.200 0.070 0.000 0.957 153 S CB -0.898 62.344 63.200 0.070 0.000 0.773 153 S HN 0.366 nan 8.310 nan 0.000 0.507 154 G N 1.322 110.158 108.800 0.060 0.000 2.213 154 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 154 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 154 G C 0.295 175.256 174.900 0.103 0.000 0.991 154 G CA 0.129 45.257 45.100 0.047 0.000 0.629 154 G HN 0.899 nan 8.290 nan 0.000 0.517 155 S N 0.576 116.308 115.700 0.054 0.000 2.528 155 S HA 0.696 5.166 4.470 0.000 0.000 0.277 155 S C -0.141 174.455 174.600 -0.008 0.000 1.297 155 S CA 0.331 58.483 58.200 -0.081 0.000 1.052 155 S CB 0.868 64.022 63.200 -0.077 0.000 0.917 155 S HN 1.668 nan 8.310 nan 0.000 0.492 156 Y N -0.287 119.785 120.300 -0.380 0.000 2.715 156 Y HA 0.931 5.481 4.550 -0.000 0.000 0.331 156 Y C -1.251 174.351 175.900 -0.498 0.000 1.197 156 Y CA -1.836 56.170 58.100 -0.156 0.000 1.079 156 Y CB 0.814 39.273 38.460 -0.002 0.000 1.298 156 Y HN 0.694 nan 8.280 nan 0.000 0.477 157 W N -1.240 120.226 121.300 0.278 0.000 2.826 157 W HA 0.609 5.269 4.660 -0.000 0.000 0.410 157 W C -0.698 175.783 176.519 -0.064 0.000 1.128 157 W CA -1.259 56.047 57.345 -0.064 0.000 1.176 157 W CB 1.273 30.460 29.460 -0.455 0.000 1.475 157 W HN 0.816 nan 8.180 nan 0.000 0.588 158 G N 0.509 109.232 108.800 -0.127 0.000 2.343 158 G HA2 0.640 4.600 3.960 0.000 0.000 0.319 158 G HA3 0.640 4.600 3.960 0.000 0.000 0.319 158 G C -1.969 172.688 174.900 -0.406 0.000 1.126 158 G CA -0.199 44.651 45.100 -0.418 0.000 0.889 158 G HN 0.262 nan 8.290 nan 0.000 0.457 159 Y N -0.012 120.230 120.300 -0.097 0.000 2.630 159 Y HA 0.411 4.961 4.550 0.000 0.000 0.337 159 Y C 1.293 177.148 175.900 -0.075 0.000 1.051 159 Y CA -1.295 56.774 58.100 -0.050 0.000 1.121 159 Y CB 2.200 40.661 38.460 0.002 0.000 1.299 159 Y HN 0.481 nan 8.280 nan 0.000 0.498 160 K N 0.593 121.063 120.400 0.116 0.000 2.418 160 K HA 0.377 4.697 4.320 0.000 0.000 0.195 160 K C 0.187 176.805 176.600 0.029 0.000 1.035 160 K CA 0.642 56.949 56.287 0.033 0.000 1.003 160 K CB 0.421 32.930 32.500 0.015 0.000 0.793 160 K HN 0.774 nan 8.250 nan 0.000 0.494 161 G N 0.161 109.000 108.800 0.065 0.000 2.498 161 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 161 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 161 G C -1.879 173.013 174.900 -0.013 0.000 1.577 161 G CA -0.496 44.611 45.100 0.012 0.000 0.868 161 G HN 0.109 nan 8.290 nan 0.000 0.599 162 A N -0.128 122.650 122.820 -0.069 0.000 2.435 162 A HA 1.152 5.472 4.320 0.000 0.000 0.296 162 A C -0.101 177.430 177.584 -0.088 0.000 1.147 162 A CA -0.153 51.768 52.037 -0.194 0.000 0.775 162 A CB 1.889 20.658 19.000 -0.386 0.000 1.340 162 A HN 2.621 nan 8.150 nan 0.000 0.427 163 A N -0.178 122.579 122.820 -0.106 0.000 2.577 163 A HA 0.821 5.141 4.320 0.000 0.000 0.297 163 A C -0.442 177.131 177.584 -0.018 0.000 1.060 163 A CA 0.214 52.233 52.037 -0.031 0.000 0.697 163 A CB 0.858 19.849 19.000 -0.015 0.000 1.281 163 A HN 1.917 nan 8.150 nan 0.000 0.402 164 T N -0.869 113.693 114.554 0.015 0.000 2.645 164 T HA 0.946 5.296 4.350 0.000 0.000 0.300 164 T C 0.446 175.164 174.700 0.030 0.000 1.210 164 T CA -0.006 62.113 62.100 0.031 0.000 1.034 164 T CB 0.669 69.572 68.868 0.057 0.000 1.537 164 T HN 2.719 nan 8.240 nan 0.000 0.492 165 G N 0.326 109.148 108.800 0.036 0.000 2.787 165 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 165 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 165 G C 0.348 175.252 174.900 0.007 0.000 1.437 165 G CA 0.267 45.381 45.100 0.024 0.000 0.872 165 G HN 0.957 nan 8.290 nan 0.000 0.566 166 K N -0.017 120.380 120.400 -0.005 0.000 2.152 166 K HA -0.289 4.031 4.320 0.000 0.000 0.206 166 K C 1.789 178.377 176.600 -0.021 0.000 0.754 166 K CA 2.533 58.808 56.287 -0.020 0.000 1.053 166 K CB -0.717 31.756 32.500 -0.045 0.000 0.869 166 K HN 1.471 nan 8.250 nan 0.000 0.660 167 G N 0.551 109.333 108.800 -0.031 0.000 2.922 167 G HA2 0.178 4.138 3.960 0.000 0.000 0.335 167 G HA3 0.178 4.138 3.960 0.000 0.000 0.335 167 G C 0.660 175.554 174.900 -0.011 0.000 1.016 167 G CA -0.440 44.645 45.100 -0.025 0.000 1.306 167 G HN 0.413 nan 8.290 nan 0.000 0.465 168 R N 1.060 121.559 120.500 -0.001 0.000 2.140 168 R HA -0.013 4.327 4.340 0.000 0.000 0.213 168 R C 1.508 177.811 176.300 0.005 0.000 1.059 168 R CA 0.550 56.653 56.100 0.005 0.000 1.000 168 R CB -0.136 30.170 30.300 0.011 0.000 0.910 168 R HN 0.374 nan 8.270 nan 0.000 0.455 169 Q N 1.860 121.664 119.800 0.006 0.000 2.096 169 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 169 Q C 2.231 178.235 176.000 0.006 0.000 0.982 169 Q CA 2.372 58.179 55.803 0.007 0.000 0.850 169 Q CB -0.318 28.424 28.738 0.006 0.000 0.901 169 Q HN 0.330 nan 8.270 nan 0.000 0.422 170 S N 1.227 116.930 115.700 0.005 0.000 2.377 170 S HA -0.296 4.174 4.470 0.000 0.000 0.224 170 S C 2.100 176.708 174.600 0.014 0.000 1.042 170 S CA 1.470 59.676 58.200 0.010 0.000 1.086 170 S CB -0.939 62.266 63.200 0.008 0.000 0.995 170 S HN 0.572 nan 8.310 nan 0.000 0.428 171 A N 1.451 124.280 122.820 0.014 0.000 2.019 171 A HA -0.111 4.209 4.320 0.000 0.000 0.219 171 A C 2.074 179.663 177.584 0.009 0.000 1.164 171 A CA 1.478 53.524 52.037 0.016 0.000 0.644 171 A CB -0.448 18.562 19.000 0.016 0.000 0.805 171 A HN 0.457 nan 8.150 nan 0.000 0.449 172 K N -0.402 120.002 120.400 0.006 0.000 1.965 172 K HA -0.087 4.233 4.320 0.000 0.000 0.214 172 K C 2.347 178.948 176.600 0.002 0.000 1.046 172 K CA 1.258 57.549 56.287 0.005 0.000 0.944 172 K CB -0.394 32.111 32.500 0.009 0.000 0.726 172 K HN 0.395 nan 8.250 nan 0.000 0.441 173 A N 1.597 124.417 122.820 0.001 0.000 2.024 173 A HA -0.199 4.121 4.320 0.000 0.000 0.220 173 A C 1.908 179.485 177.584 -0.013 0.000 1.164 173 A CA 1.554 53.587 52.037 -0.006 0.000 0.643 173 A CB -0.346 18.652 19.000 -0.002 0.000 0.806 173 A HN 0.254 nan 8.150 nan 0.000 0.451 174 E N 0.002 120.200 120.200 -0.003 0.000 2.072 174 E HA -0.090 4.260 4.350 0.000 0.000 0.191 174 E C 2.010 178.604 176.600 -0.010 0.000 0.985 174 E CA 0.853 57.252 56.400 -0.001 0.000 0.801 174 E CB -0.346 29.363 29.700 0.016 0.000 0.750 174 E HN 0.702 nan 8.360 nan 0.000 0.452 175 L N 0.477 121.697 121.223 -0.006 0.000 2.217 175 L HA -0.118 4.222 4.340 0.000 0.000 0.211 175 L C 2.356 179.214 176.870 -0.021 0.000 1.107 175 L CA 0.641 55.477 54.840 -0.006 0.000 0.783 175 L CB -0.244 41.815 42.059 0.001 0.000 0.919 175 L HN 0.045 nan 8.230 nan 0.000 0.442 176 E N 0.942 121.125 120.200 -0.028 0.000 2.033 176 E HA -0.235 4.115 4.350 0.000 0.000 0.199 176 E C 2.080 178.626 176.600 -0.090 0.000 1.011 176 E CA 1.560 57.934 56.400 -0.043 0.000 0.815 176 E CB 0.038 29.716 29.700 -0.036 0.000 0.755 176 E HN 0.242 nan 8.360 nan 0.000 0.451 177 K N -0.036 120.286 120.400 -0.131 0.000 1.988 177 K HA -0.223 4.097 4.320 0.000 0.000 0.221 177 K C 2.221 178.613 176.600 -0.347 0.000 1.053 177 K CA 1.992 58.106 56.287 -0.288 0.000 0.959 177 K CB -0.665 31.680 32.500 -0.260 0.000 0.728 177 K HN 0.112 nan 8.250 nan 0.000 0.447 178 L N 0.908 122.035 121.223 -0.161 0.000 2.082 178 L HA -0.335 4.005 4.340 0.000 0.000 0.223 178 L C 2.424 179.284 176.870 -0.015 0.000 1.086 178 L CA 1.389 56.237 54.840 0.013 0.000 0.793 178 L CB -1.297 40.818 42.059 0.093 0.000 0.896 178 L HN 0.061 nan 8.230 nan 0.000 0.441 179 V N 0.635 120.523 119.914 -0.043 0.000 2.231 179 V HA -0.363 3.757 4.120 0.000 0.000 0.250 179 V C 2.332 178.404 176.094 -0.037 0.000 1.058 179 V CA 2.457 64.742 62.300 -0.026 0.000 1.022 179 V CB -0.749 31.054 31.823 -0.034 0.000 0.640 179 V HN 0.587 nan 8.190 nan 0.000 0.445 180 D N -1.216 119.140 120.400 -0.074 0.000 2.149 180 D HA -0.152 4.488 4.640 0.000 0.000 0.201 180 D C 1.898 178.236 176.300 0.063 0.000 0.972 180 D CA 1.686 55.686 54.000 -0.001 0.000 0.835 180 D CB -0.527 40.296 40.800 0.038 0.000 0.966 180 D HN 0.663 nan 8.370 nan 0.000 0.476 181 H N -0.415 118.480 119.070 -0.292 0.000 2.482 181 H HA 0.044 4.600 4.556 0.000 0.000 0.286 181 H C 0.288 175.276 175.328 -0.566 0.000 1.017 181 H CA 0.586 56.350 56.048 -0.474 0.000 1.322 181 H CB 0.342 29.725 29.762 -0.631 0.000 1.426 181 H HN 0.230 nan 8.280 nan 0.000 0.546 182 H N 0.249 119.385 119.070 0.111 0.000 2.386 182 H HA 0.131 4.687 4.556 -0.000 0.000 0.232 182 H C -2.157 173.186 175.328 0.025 0.000 1.416 182 H CA -2.036 54.042 56.048 0.052 0.000 1.285 182 H CB 0.401 30.182 29.762 0.032 0.000 1.625 182 H HN 0.379 nan 8.280 nan 0.000 0.521 183 P HA -0.018 nan 4.420 nan 0.000 0.258 183 P C -0.098 177.221 177.300 0.033 0.000 1.319 183 P CA 0.492 63.613 63.100 0.034 0.000 0.785 183 P CB 0.102 31.810 31.700 0.015 0.000 1.252 184 E N -0.881 119.351 120.200 0.054 0.000 2.812 184 E HA 0.455 4.805 4.350 0.000 0.000 0.211 184 E C 0.576 177.195 176.600 0.030 0.000 0.986 184 E CA -0.604 55.816 56.400 0.034 0.000 1.119 184 E CB -0.322 29.398 29.700 0.034 0.000 1.046 184 E HN 0.095 nan 8.360 nan 0.000 0.474 185 G N 1.209 110.032 108.800 0.038 0.000 3.285 185 G HA2 -0.169 3.791 3.960 0.000 0.000 0.685 185 G HA3 -0.169 3.791 3.960 0.000 0.000 0.685 185 G C -0.619 174.288 174.900 0.011 0.000 0.938 185 G CA -0.517 44.593 45.100 0.017 0.000 0.778 185 G HN 0.257 nan 8.290 nan 0.000 0.515 186 L N 2.933 124.147 121.223 -0.015 0.000 2.439 186 L HA 0.642 4.982 4.340 0.000 0.000 0.269 186 L C 1.517 178.337 176.870 -0.083 0.000 1.179 186 L CA 0.627 55.408 54.840 -0.098 0.000 0.828 186 L CB 1.038 43.003 42.059 -0.158 0.000 1.106 186 L HN 1.567 nan 8.230 nan 0.000 0.467 187 S N 3.556 119.193 115.700 -0.104 0.000 2.558 187 S HA 0.183 4.653 4.470 0.000 0.000 0.293 187 S C 1.393 175.971 174.600 -0.037 0.000 1.292 187 S CA -0.136 58.028 58.200 -0.061 0.000 1.063 187 S CB 0.514 63.676 63.200 -0.063 0.000 0.831 187 S HN 1.016 nan 8.310 nan 0.000 0.499 188 A N 3.799 126.625 122.820 0.011 0.000 1.881 188 A HA -0.241 4.079 4.320 0.000 0.000 0.219 188 A C 2.304 179.957 177.584 0.114 0.000 1.215 188 A CA 2.261 54.347 52.037 0.082 0.000 0.648 188 A CB -1.035 18.023 19.000 0.096 0.000 0.832 188 A HN 0.888 nan 8.150 nan 0.000 0.455 189 R N -0.452 120.090 120.500 0.069 0.000 2.088 189 R HA -0.105 4.235 4.340 0.000 0.000 0.232 189 R C 2.226 178.448 176.300 -0.130 0.000 1.136 189 R CA 1.945 58.045 56.100 -0.001 0.000 0.926 189 R CB -0.680 29.613 30.300 -0.011 0.000 0.837 189 R HN 0.630 nan 8.270 nan 0.000 0.429 190 E N -0.219 119.885 120.200 -0.160 0.000 2.219 190 E HA -0.212 4.138 4.350 0.000 0.000 0.198 190 E C 1.682 178.138 176.600 -0.240 0.000 0.998 190 E CA 1.150 57.392 56.400 -0.263 0.000 0.818 190 E CB -0.110 29.445 29.700 -0.240 0.000 0.741 190 E HN 0.439 nan 8.360 nan 0.000 0.477 191 A N 0.613 123.341 122.820 -0.153 0.000 1.873 191 A HA -0.218 4.102 4.320 0.000 0.000 0.218 191 A C 2.474 179.973 177.584 -0.142 0.000 1.193 191 A CA 2.010 53.976 52.037 -0.118 0.000 0.629 191 A CB -0.899 18.074 19.000 -0.046 0.000 0.826 191 A HN 0.171 nan 8.150 nan 0.000 0.447 192 V N 1.840 121.647 119.914 -0.179 0.000 2.214 192 V HA -0.370 3.750 4.120 0.000 0.000 0.245 192 V C 2.541 178.502 176.094 -0.223 0.000 1.047 192 V CA 2.606 64.760 62.300 -0.242 0.000 0.998 192 V CB -1.207 30.371 31.823 -0.408 0.000 0.633 192 V HN 0.826 nan 8.190 nan 0.000 0.446 193 K N 0.523 120.744 120.400 -0.297 0.000 2.218 193 K HA -0.323 3.997 4.320 0.000 0.000 0.205 193 K C 2.067 178.515 176.600 -0.252 0.000 1.046 193 K CA 2.153 58.239 56.287 -0.335 0.000 0.933 193 K CB -0.333 31.747 32.500 -0.700 0.000 0.728 193 K HN 0.442 nan 8.250 nan 0.000 0.454 194 Q N 1.284 120.945 119.800 -0.231 0.000 2.096 194 Q HA 0.048 4.388 4.340 0.000 0.000 0.197 194 Q C 2.147 178.119 176.000 -0.047 0.000 0.964 194 Q CA 1.799 57.527 55.803 -0.124 0.000 0.838 194 Q CB -0.331 28.331 28.738 -0.126 0.000 0.906 194 Q HN 0.410 nan 8.270 nan 0.000 0.444 195 A N 0.518 123.303 122.820 -0.058 0.000 1.902 195 A HA -0.082 4.238 4.320 0.000 0.000 0.217 195 A C 2.308 179.915 177.584 0.039 0.000 1.181 195 A CA 1.969 53.999 52.037 -0.012 0.000 0.623 195 A CB -1.253 17.728 19.000 -0.033 0.000 0.818 195 A HN 0.497 nan 8.150 nan 0.000 0.443 196 A N 0.039 122.872 122.820 0.021 0.000 1.927 196 A HA -0.266 4.054 4.320 0.000 0.000 0.220 196 A C 2.136 179.837 177.584 0.194 0.000 1.185 196 A CA 2.383 54.478 52.037 0.097 0.000 0.639 196 A CB -0.489 18.530 19.000 0.030 0.000 0.820 196 A HN 0.654 nan 8.150 nan 0.000 0.451 197 K N -0.230 120.238 120.400 0.113 0.000 2.007 197 K HA -0.029 4.291 4.320 0.000 0.000 0.206 197 K C 1.789 178.497 176.600 0.179 0.000 1.047 197 K CA 1.423 57.790 56.287 0.134 0.000 0.937 197 K CB -0.412 32.140 32.500 0.086 0.000 0.718 197 K HN 0.429 nan 8.250 nan 0.000 0.438 198 I N 1.805 122.444 120.570 0.116 0.000 2.381 198 I HA -0.317 3.853 4.170 0.000 0.000 0.255 198 I C 2.159 178.346 176.117 0.116 0.000 1.140 198 I CA 0.778 62.136 61.300 0.097 0.000 1.404 198 I CB -0.383 37.651 38.000 0.056 0.000 1.075 198 I HN 0.270 nan 8.210 nan 0.000 0.433 199 I N -0.062 120.603 120.570 0.158 0.000 2.162 199 I HA -0.257 3.913 4.170 0.000 0.000 0.238 199 I C 2.580 178.782 176.117 0.142 0.000 1.076 199 I CA 1.770 63.150 61.300 0.134 0.000 1.353 199 I CB -1.104 36.997 38.000 0.168 0.000 1.063 199 I HN 0.143 nan 8.210 nan 0.000 0.408 200 Y N 1.286 121.676 120.300 0.150 0.000 2.062 200 Y HA -0.309 4.241 4.550 0.000 0.000 0.276 200 Y C 2.477 178.457 175.900 0.132 0.000 1.189 200 Y CA 1.746 59.959 58.100 0.187 0.000 1.130 200 Y CB -0.705 37.857 38.460 0.170 0.000 0.959 200 Y HN 0.096 nan 8.280 nan 0.000 0.499 201 L N -0.644 120.739 121.223 0.265 0.000 2.042 201 L HA -0.208 4.132 4.340 0.000 0.000 0.210 201 L C 2.508 179.431 176.870 0.088 0.000 1.076 201 L CA 2.000 56.935 54.840 0.158 0.000 0.749 201 L CB -2.010 40.121 42.059 0.119 0.000 0.893 201 L HN 0.222 nan 8.230 nan 0.000 0.432 202 A N -1.460 121.396 122.820 0.060 0.000 2.167 202 A HA -0.183 4.137 4.320 0.000 0.000 0.214 202 A C 2.190 179.740 177.584 -0.057 0.000 1.151 202 A CA 1.076 53.114 52.037 0.002 0.000 0.735 202 A CB -0.981 18.019 19.000 0.001 0.000 0.802 202 A HN 0.631 nan 8.150 nan 0.000 0.467 203 H N -0.014 118.937 119.070 -0.199 0.000 2.462 203 H HA 0.036 4.592 4.556 -0.000 0.000 0.292 203 H C 0.867 176.058 175.328 -0.228 0.000 1.049 203 H CA 1.271 57.101 56.048 -0.363 0.000 1.334 203 H CB -0.166 29.129 29.762 -0.778 0.000 1.404 203 H HN 0.324 nan 8.280 nan 0.000 0.544 204 E N 0.712 120.762 120.200 -0.251 0.000 3.577 204 E HA -0.100 4.250 4.350 0.000 0.000 0.247 204 E C -0.071 176.391 176.600 -0.231 0.000 1.411 204 E CA 0.813 57.084 56.400 -0.215 0.000 1.373 204 E CB -0.458 29.222 29.700 -0.034 0.000 1.235 204 E HN 0.633 nan 8.360 nan 0.000 0.416 205 D N -1.306 118.879 120.400 -0.357 0.000 2.097 205 D HA 0.024 4.664 4.640 0.000 0.000 0.325 205 D C 0.246 176.391 176.300 -0.258 0.000 1.087 205 D CA 0.009 53.870 54.000 -0.231 0.000 0.917 205 D CB 0.006 40.696 40.800 -0.183 0.000 1.784 205 D HN 0.220 nan 8.370 nan 0.000 0.532 206 N N 2.200 120.637 118.700 -0.438 0.000 2.295 206 N HA 0.002 4.742 4.740 0.000 0.000 0.221 206 N C 1.811 177.125 175.510 -0.327 0.000 1.129 206 N CA -0.119 52.739 53.050 -0.321 0.000 0.836 206 N CB 0.654 38.989 38.487 -0.255 0.000 1.040 206 N HN 0.141 nan 8.380 nan 0.000 0.494 207 K N 1.407 121.582 120.400 -0.375 0.000 2.127 207 K HA -0.242 4.078 4.320 0.000 0.000 0.208 207 K C 0.757 177.403 176.600 0.076 0.000 1.047 207 K CA 1.715 57.948 56.287 -0.090 0.000 0.927 207 K CB -0.121 32.336 32.500 -0.072 0.000 0.716 207 K HN 0.212 nan 8.250 nan 0.000 0.450 208 E N 1.208 121.422 120.200 0.024 0.000 2.274 208 E HA -0.056 4.294 4.350 0.000 0.000 0.194 208 E C 0.344 176.987 176.600 0.071 0.000 0.996 208 E CA 0.924 57.350 56.400 0.044 0.000 0.840 208 E CB -0.055 29.655 29.700 0.018 0.000 0.772 208 E HN 0.184 nan 8.360 nan 0.000 0.491 209 K N 1.833 122.286 120.400 0.089 0.000 2.293 209 K HA 0.108 4.428 4.320 0.000 0.000 0.267 209 K C -0.686 176.051 176.600 0.229 0.000 1.010 209 K CA -0.505 55.853 56.287 0.119 0.000 0.875 209 K CB 0.868 33.416 32.500 0.081 0.000 1.106 209 K HN -0.098 nan 8.250 nan 0.000 0.450 210 D N 2.550 123.060 120.400 0.184 0.000 2.354 210 D HA 0.152 4.792 4.640 0.000 0.000 0.238 210 D C -0.301 176.162 176.300 0.272 0.000 1.250 210 D CA 0.448 54.568 54.000 0.201 0.000 0.911 210 D CB 0.402 41.249 40.800 0.077 0.000 1.163 210 D HN 0.391 nan 8.370 nan 0.000 0.456 211 F N -1.203 118.677 119.950 -0.117 0.000 2.745 211 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 211 F C -1.331 174.387 175.800 -0.137 0.000 1.155 211 F CA -1.133 56.793 58.000 -0.123 0.000 0.937 211 F CB 1.220 40.124 39.000 -0.160 0.000 1.361 211 F HN 0.192 nan 8.300 nan 0.000 0.472 212 E N 1.841 121.936 120.200 -0.175 0.000 2.216 212 E HA 0.521 4.871 4.350 0.000 0.000 0.260 212 E C -2.065 174.497 176.600 -0.062 0.000 0.880 212 E CA -1.004 55.258 56.400 -0.231 0.000 0.765 212 E CB 1.892 31.551 29.700 -0.068 0.000 1.174 212 E HN 0.799 nan 8.360 nan 0.000 0.417 213 L N 3.754 124.887 121.223 -0.150 0.000 2.312 213 L HA 0.443 4.783 4.340 0.000 0.000 0.281 213 L C -0.716 176.184 176.870 0.050 0.000 1.070 213 L CA 0.123 54.989 54.840 0.043 0.000 0.805 213 L CB 1.363 43.457 42.059 0.059 0.000 1.174 213 L HN 0.615 nan 8.230 nan 0.000 0.434 214 E N 4.895 125.146 120.200 0.084 0.000 2.199 214 E HA 0.675 5.025 4.350 0.000 0.000 0.269 214 E C -1.459 175.172 176.600 0.053 0.000 0.899 214 E CA -0.590 55.865 56.400 0.092 0.000 0.772 214 E CB 1.298 31.078 29.700 0.132 0.000 1.155 214 E HN 0.640 nan 8.360 nan 0.000 0.408 215 I N 1.403 121.977 120.570 0.006 0.000 2.686 215 I HA 0.554 4.724 4.170 0.000 0.000 0.295 215 I C -0.479 175.542 176.117 -0.159 0.000 1.114 215 I CA -0.917 60.350 61.300 -0.056 0.000 1.038 215 I CB 2.012 39.959 38.000 -0.088 0.000 1.238 215 I HN 0.474 nan 8.210 nan 0.000 0.420 216 S N 2.951 118.603 115.700 -0.081 0.000 2.685 216 S HA 0.893 5.363 4.470 0.000 0.000 0.282 216 S C -1.678 173.112 174.600 0.317 0.000 1.159 216 S CA -0.579 57.598 58.200 -0.039 0.000 0.833 216 S CB 2.736 65.829 63.200 -0.179 0.000 1.151 216 S HN 0.986 nan 8.310 nan 0.000 0.485 217 W N -1.441 119.814 121.300 -0.075 0.000 2.982 217 W HA 0.751 5.411 4.660 0.000 0.000 0.344 217 W C -2.232 174.313 176.519 0.042 0.000 1.215 217 W CA -1.848 55.506 57.345 0.014 0.000 1.182 217 W CB -0.029 29.401 29.460 -0.050 0.000 1.437 217 W HN 0.860 nan 8.180 nan 0.000 0.570 218 C N 1.817 121.133 119.300 0.027 0.000 2.797 218 C HA 0.871 5.331 4.460 0.000 0.000 0.306 218 C C -0.237 174.641 174.990 -0.187 0.000 1.207 218 C CA -0.428 58.534 59.018 -0.093 0.000 1.507 218 C CB 1.450 29.267 27.740 0.128 0.000 2.028 218 C HN 0.750 nan 8.230 nan 0.000 0.475 219 S N 0.870 116.429 115.700 -0.234 0.000 2.658 219 S HA 0.241 4.711 4.470 0.000 0.000 0.312 219 S C -0.232 174.264 174.600 -0.174 0.000 1.006 219 S CA -0.489 57.592 58.200 -0.198 0.000 0.855 219 S CB 0.511 63.547 63.200 -0.274 0.000 1.053 219 S HN 0.844 nan 8.310 nan 0.000 0.455 220 L N 5.145 126.308 121.223 -0.100 0.000 2.201 220 L HA 0.102 4.442 4.340 0.000 0.000 0.212 220 L C 2.188 179.009 176.870 -0.081 0.000 1.105 220 L CA 2.921 57.717 54.840 -0.074 0.000 0.775 220 L CB -0.675 41.359 42.059 -0.042 0.000 0.913 220 L HN 0.835 nan 8.230 nan 0.000 0.440 221 S N -1.685 113.961 115.700 -0.090 0.000 2.371 221 S HA 0.003 4.473 4.470 0.000 0.000 0.221 221 S C 1.687 176.223 174.600 -0.107 0.000 1.036 221 S CA 0.489 58.645 58.200 -0.074 0.000 0.965 221 S CB -0.425 62.746 63.200 -0.048 0.000 0.845 221 S HN 0.471 nan 8.310 nan 0.000 0.475 222 E N 1.735 121.816 120.200 -0.199 0.000 2.045 222 E HA -0.022 4.328 4.350 0.000 0.000 0.190 222 E C 2.559 178.910 176.600 -0.415 0.000 0.968 222 E CA 1.746 57.959 56.400 -0.313 0.000 0.813 222 E CB -1.002 28.358 29.700 -0.566 0.000 0.780 222 E HN 0.779 nan 8.360 nan 0.000 0.455 223 T N -1.838 112.380 114.554 -0.560 0.000 2.978 223 T HA -0.007 4.343 4.350 0.000 0.000 0.262 223 T C 0.806 175.384 174.700 -0.204 0.000 1.063 223 T CA 0.831 62.666 62.100 -0.441 0.000 1.140 223 T CB -0.124 68.424 68.868 -0.534 0.000 0.886 223 T HN 0.268 nan 8.240 nan 0.000 0.470 224 N N -0.143 118.458 118.700 -0.166 0.000 3.022 224 N HA -0.110 4.630 4.740 0.000 0.000 0.246 224 N C 0.785 176.264 175.510 -0.051 0.000 1.119 224 N CA 0.336 53.335 53.050 -0.085 0.000 0.681 224 N CB -1.350 37.104 38.487 -0.056 0.000 1.037 224 N HN 0.856 nan 8.380 nan 0.000 0.561 225 G N -1.249 107.518 108.800 -0.055 0.000 2.299 225 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 225 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 225 G C 0.285 175.203 174.900 0.031 0.000 1.027 225 G CA 0.454 45.548 45.100 -0.009 0.000 0.619 225 G HN 0.322 nan 8.290 nan 0.000 0.513 226 L N 0.551 121.781 121.223 0.012 0.000 2.543 226 L HA 0.563 4.903 4.340 0.000 0.000 0.231 226 L C 0.903 177.818 176.870 0.074 0.000 1.194 226 L CA -0.860 54.018 54.840 0.064 0.000 0.823 226 L CB 0.526 42.605 42.059 0.033 0.000 1.374 226 L HN 0.323 nan 8.230 nan 0.000 0.507 227 H N 1.424 120.527 119.070 0.056 0.000 2.587 227 H HA 0.396 4.952 4.556 0.000 0.000 0.325 227 H C -1.474 173.925 175.328 0.120 0.000 1.012 227 H CA -0.722 55.379 56.048 0.088 0.000 1.213 227 H CB 1.096 30.948 29.762 0.150 0.000 1.431 227 H HN 0.409 nan 8.280 nan 0.000 0.492 228 K N 4.605 124.760 120.400 -0.408 0.000 2.328 228 K HA 0.226 4.546 4.320 0.000 0.000 0.246 228 K C -0.801 175.767 176.600 -0.054 0.000 0.955 228 K CA -0.991 55.230 56.287 -0.111 0.000 0.817 228 K CB 1.878 34.404 32.500 0.044 0.000 1.208 228 K HN 0.318 nan 8.250 nan 0.000 0.432 229 F N 1.421 121.380 119.950 0.015 0.000 2.444 229 F HA 0.056 4.583 4.527 -0.000 0.000 0.360 229 F C 0.593 176.459 175.800 0.110 0.000 1.106 229 F CA -0.351 57.698 58.000 0.082 0.000 1.170 229 F CB 0.637 39.689 39.000 0.087 0.000 1.113 229 F HN 0.061 nan 8.300 nan 0.000 0.521 230 V N 6.221 126.152 119.914 0.030 0.000 2.377 230 V HA 0.085 4.205 4.120 0.000 0.000 0.254 230 V C -0.001 176.093 176.094 0.000 0.000 1.060 230 V CA 0.114 62.334 62.300 -0.132 0.000 1.068 230 V CB -0.940 30.613 31.823 -0.450 0.000 1.113 230 V HN 0.615 nan 8.190 nan 0.000 0.484 231 K N 3.104 123.543 120.400 0.064 0.000 2.502 231 K HA 0.775 5.095 4.320 0.000 0.000 0.257 231 K C 0.356 176.983 176.600 0.045 0.000 0.938 231 K CA -0.186 56.145 56.287 0.073 0.000 0.819 231 K CB 2.647 35.226 32.500 0.132 0.000 1.333 231 K HN 0.694 nan 8.250 nan 0.000 0.434 232 G N 2.019 110.834 108.800 0.026 0.000 2.545 232 G HA2 -0.238 3.722 3.960 0.000 0.000 0.211 232 G HA3 -0.238 3.722 3.960 0.000 0.000 0.211 232 G C -0.059 174.844 174.900 0.004 0.000 1.167 232 G CA 0.172 45.285 45.100 0.020 0.000 1.151 232 G HN 0.624 nan 8.290 nan 0.000 0.581 233 D N -0.037 120.367 120.400 0.006 0.000 2.110 233 D HA 0.114 4.754 4.640 0.000 0.000 0.202 233 D C 2.525 178.815 176.300 -0.018 0.000 0.975 233 D CA 1.319 55.319 54.000 0.000 0.000 0.839 233 D CB -0.033 40.773 40.800 0.010 0.000 0.996 233 D HN 0.322 nan 8.370 nan 0.000 0.464 234 L N 0.780 121.983 121.223 -0.034 0.000 2.079 234 L HA -0.118 4.222 4.340 0.000 0.000 0.210 234 L C 1.908 178.712 176.870 -0.109 0.000 1.081 234 L CA 1.255 56.045 54.840 -0.084 0.000 0.752 234 L CB -0.563 41.407 42.059 -0.147 0.000 0.896 234 L HN 0.105 nan 8.230 nan 0.000 0.433 235 L N -0.569 120.596 121.223 -0.097 0.000 2.013 235 L HA -0.266 4.074 4.340 0.000 0.000 0.212 235 L C 2.509 179.351 176.870 -0.046 0.000 1.073 235 L CA 2.257 57.047 54.840 -0.084 0.000 0.753 235 L CB -0.968 41.064 42.059 -0.046 0.000 0.890 235 L HN 0.469 nan 8.230 nan 0.000 0.432 236 Q N 0.313 120.097 119.800 -0.026 0.000 1.975 236 Q HA -0.272 4.068 4.340 0.000 0.000 0.205 236 Q C 2.182 178.181 176.000 -0.002 0.000 0.990 236 Q CA 2.572 58.368 55.803 -0.012 0.000 0.845 236 Q CB -0.558 28.175 28.738 -0.008 0.000 0.913 236 Q HN 0.776 nan 8.270 nan 0.000 0.420 237 E N -0.559 119.646 120.200 0.009 0.000 2.130 237 E HA -0.260 4.090 4.350 0.000 0.000 0.196 237 E C 1.758 178.416 176.600 0.097 0.000 0.998 237 E CA 1.365 57.797 56.400 0.053 0.000 0.806 237 E CB -0.465 29.276 29.700 0.070 0.000 0.738 237 E HN 0.374 nan 8.360 nan 0.000 0.459 238 A N 1.318 124.149 122.820 0.019 0.000 1.972 238 A HA -0.099 4.221 4.320 0.000 0.000 0.219 238 A C 2.207 179.809 177.584 0.030 0.000 1.169 238 A CA 1.332 53.359 52.037 -0.017 0.000 0.635 238 A CB -0.504 18.427 19.000 -0.114 0.000 0.810 238 A HN 0.334 nan 8.150 nan 0.000 0.446 239 I N -0.662 119.917 120.570 0.015 0.000 2.206 239 I HA -0.175 3.995 4.170 0.000 0.000 0.239 239 I C 2.004 178.081 176.117 -0.068 0.000 1.078 239 I CA 1.452 62.745 61.300 -0.012 0.000 1.367 239 I CB -0.528 37.473 38.000 0.003 0.000 1.078 239 I HN 0.178 nan 8.210 nan 0.000 0.413 240 D N 0.835 121.217 120.400 -0.030 0.000 2.133 240 D HA -0.241 4.399 4.640 0.000 0.000 0.195 240 D C 1.952 178.221 176.300 -0.052 0.000 0.997 240 D CA 1.427 55.393 54.000 -0.057 0.000 0.840 240 D CB -0.320 40.457 40.800 -0.039 0.000 0.947 240 D HN 0.155 nan 8.370 nan 0.000 0.452 241 F N 1.027 120.913 119.950 -0.108 0.000 2.091 241 F HA -0.247 4.280 4.527 0.000 0.000 0.299 241 F C 2.309 178.035 175.800 -0.124 0.000 1.103 241 F CA 1.634 59.578 58.000 -0.095 0.000 1.228 241 F CB -0.422 38.531 39.000 -0.079 0.000 0.984 241 F HN -0.036 nan 8.300 nan 0.000 0.477 242 A N -0.754 122.107 122.820 0.069 0.000 1.933 242 A HA -0.200 4.120 4.320 0.000 0.000 0.218 242 A C 2.112 179.541 177.584 -0.259 0.000 1.175 242 A CA 1.394 53.365 52.037 -0.109 0.000 0.628 242 A CB -0.681 18.163 19.000 -0.260 0.000 0.814 242 A HN 0.427 nan 8.150 nan 0.000 0.444 243 Q N -0.404 119.209 119.800 -0.312 0.000 2.234 243 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 243 Q C 1.971 177.879 176.000 -0.154 0.000 0.980 243 Q CA 1.654 57.295 55.803 -0.270 0.000 0.869 243 Q CB -0.187 28.428 28.738 -0.206 0.000 0.912 243 Q HN 0.780 nan 8.270 nan 0.000 0.436 244 K N 0.588 120.903 120.400 -0.142 0.000 2.067 244 K HA -0.082 4.238 4.320 0.000 0.000 0.203 244 K C 1.587 178.138 176.600 -0.081 0.000 1.048 244 K CA 0.727 56.941 56.287 -0.121 0.000 0.954 244 K CB 0.307 32.700 32.500 -0.178 0.000 0.737 244 K HN 0.089 nan 8.250 nan 0.000 0.444 245 E N 0.806 120.968 120.200 -0.064 0.000 2.409 245 E HA -0.173 4.177 4.350 0.000 0.000 0.198 245 E C 1.509 178.105 176.600 -0.007 0.000 1.024 245 E CA 0.495 56.886 56.400 -0.016 0.000 0.861 245 E CB -0.248 29.471 29.700 0.031 0.000 0.788 245 E HN 0.253 nan 8.360 nan 0.000 0.521 246 I N 2.004 122.554 120.570 -0.034 0.000 3.492 246 I HA -0.102 4.068 4.170 0.000 0.000 0.305 246 I C -0.114 176.014 176.117 0.019 0.000 1.256 246 I CA 0.274 61.572 61.300 -0.003 0.000 1.244 246 I CB -0.613 37.359 38.000 -0.047 0.000 1.001 246 I HN -0.025 nan 8.210 nan 0.000 0.536 247 N N 0.000 118.705 118.700 0.008 0.000 1.763 247 N HA 0.000 4.740 4.740 0.000 0.000 0.220 247 N CA 0.000 53.057 53.050 0.011 0.000 0.885 247 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667