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 2akc_1_D DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKISPKDTPE TWNMLQNLLK VGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHTAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.259 176.300 -0.069 0.000 1.140 23 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 23 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 24 Q N 4.833 124.586 119.800 -0.078 0.000 2.333 24 Q HA 0.643 4.972 4.340 -0.017 0.000 0.265 24 Q C -2.549 173.371 176.000 -0.134 0.000 0.989 24 Q CA -1.316 54.449 55.803 -0.062 0.000 0.842 24 Q CB 1.716 30.447 28.738 -0.012 0.000 1.262 24 Q HN 0.378 nan 8.270 nan 0.000 0.451 25 P HA -0.012 nan 4.420 nan 0.000 0.267 25 P C -0.034 177.204 177.300 -0.104 0.000 1.200 25 P CA -0.010 62.959 63.100 -0.217 0.000 0.772 25 P CB 0.390 32.027 31.700 -0.105 0.000 0.855 26 F N 0.740 120.670 119.950 -0.034 0.000 2.192 26 F HA -0.122 4.396 4.527 -0.015 0.000 0.301 26 F C 1.515 177.388 175.800 0.122 0.000 1.079 26 F CA 1.690 59.726 58.000 0.061 0.000 1.303 26 F CB -1.087 37.987 39.000 0.123 0.000 1.024 26 F HN 0.494 nan 8.300 nan 0.000 0.494 27 H N -4.502 114.737 119.070 0.283 0.000 3.017 27 H HA 0.554 5.101 4.556 -0.014 0.000 0.346 27 H C -0.342 175.132 175.328 0.244 0.000 1.286 27 H CA -1.468 54.707 56.048 0.211 0.000 1.120 27 H CB 0.465 30.329 29.762 0.170 0.000 1.860 27 H HN -0.161 nan 8.280 nan 0.000 0.542 28 S N 0.367 116.259 115.700 0.321 0.000 2.624 28 S HA 0.223 4.683 4.470 -0.017 0.000 0.263 28 S C -1.742 172.910 174.600 0.087 0.000 1.287 28 S CA -0.877 57.416 58.200 0.155 0.000 0.990 28 S CB 1.069 64.307 63.200 0.063 0.000 0.950 28 S HN 0.626 nan 8.310 nan 0.000 0.561 29 P HA -0.106 nan 4.420 nan 0.000 0.216 29 P C 0.920 178.144 177.300 -0.128 0.000 1.153 29 P CA 1.299 64.061 63.100 -0.564 0.000 0.858 29 P CB -0.059 31.258 31.700 -0.638 0.000 0.789 30 E N -0.628 119.527 120.200 -0.074 0.000 2.204 30 E HA -0.147 4.193 4.350 -0.017 0.000 0.194 30 E C 1.628 178.222 176.600 -0.009 0.000 0.989 30 E CA 0.796 57.178 56.400 -0.030 0.000 0.824 30 E CB -0.703 28.980 29.700 -0.028 0.000 0.756 30 E HN 0.277 nan 8.360 nan 0.000 0.477 31 E N 0.382 120.598 120.200 0.026 0.000 2.502 31 E HA 0.100 4.439 4.350 -0.017 0.000 0.194 31 E C -0.045 176.419 176.600 -0.227 0.000 1.062 31 E CA 0.137 56.494 56.400 -0.072 0.000 0.867 31 E CB 0.171 29.842 29.700 -0.048 0.000 0.888 31 E HN 0.033 nan 8.360 nan 0.000 0.510 32 S N 0.161 115.843 115.700 -0.030 0.000 2.601 32 S HA 0.223 4.683 4.470 -0.017 0.000 0.271 32 S C 0.257 174.868 174.600 0.019 0.000 1.305 32 S CA -0.593 57.623 58.200 0.026 0.000 1.022 32 S CB 1.809 65.159 63.200 0.250 0.000 0.940 32 S HN -0.112 nan 8.310 nan 0.000 0.525 33 V N 3.858 123.804 119.914 0.053 0.000 2.508 33 V HA 0.094 4.203 4.120 -0.017 0.000 0.281 33 V C 0.818 177.049 176.094 0.228 0.000 1.041 33 V CA -0.736 61.629 62.300 0.109 0.000 1.016 33 V CB 0.280 32.164 31.823 0.101 0.000 0.984 33 V HN 0.781 nan 8.190 nan 0.000 0.478 34 N N 3.899 122.687 118.700 0.145 0.000 2.394 34 N HA -0.080 4.650 4.740 -0.017 0.000 0.282 34 N C 1.504 177.039 175.510 0.041 0.000 1.351 34 N CA 0.805 53.917 53.050 0.102 0.000 0.936 34 N CB 0.858 39.385 38.487 0.067 0.000 1.274 34 N HN 0.874 nan 8.380 nan 0.000 0.489 35 S N 2.528 118.158 115.700 -0.116 0.000 2.419 35 S HA -0.168 4.292 4.470 -0.017 0.000 0.233 35 S C 1.467 175.789 174.600 -0.463 0.000 1.016 35 S CA 0.537 58.372 58.200 -0.608 0.000 0.974 35 S CB -0.077 62.966 63.200 -0.263 0.000 0.786 35 S HN 0.653 nan 8.310 nan 0.000 0.492 36 Q N 0.082 119.781 119.800 -0.169 0.000 2.291 36 Q HA -0.034 4.295 4.340 -0.017 0.000 0.205 36 Q C 1.565 177.492 176.000 -0.122 0.000 0.970 36 Q CA 0.897 56.620 55.803 -0.133 0.000 0.876 36 Q CB -0.273 28.323 28.738 -0.236 0.000 0.935 36 Q HN 0.673 nan 8.270 nan 0.000 0.455 37 F N 0.539 120.376 119.950 -0.188 0.000 2.219 37 F HA -0.161 4.360 4.527 -0.011 0.000 0.294 37 F C 1.808 177.621 175.800 0.023 0.000 1.086 37 F CA 1.325 59.284 58.000 -0.068 0.000 1.330 37 F CB -0.304 38.703 39.000 0.011 0.000 1.047 37 F HN 0.181 nan 8.300 nan 0.000 0.495 38 Y N -0.576 119.922 120.300 0.329 0.000 2.503 38 Y HA 0.364 4.905 4.550 -0.016 0.000 0.278 38 Y C 0.177 176.166 175.900 0.148 0.000 1.111 38 Y CA -0.561 57.693 58.100 0.257 0.000 1.270 38 Y CB -1.044 37.624 38.460 0.348 0.000 1.063 38 Y HN -0.170 nan 8.280 nan 0.000 0.548 39 L N 4.166 125.345 121.223 -0.073 0.000 2.371 39 L HA 0.324 4.654 4.340 -0.017 0.000 0.272 39 L C -1.824 175.085 176.870 0.065 0.000 1.124 39 L CA -2.146 52.715 54.840 0.036 0.000 0.816 39 L CB 0.763 42.786 42.059 -0.059 0.000 1.129 39 L HN 0.047 nan 8.230 nan 0.000 0.448 40 P HA 0.344 nan 4.420 nan 0.000 0.279 40 P C -2.726 174.573 177.300 -0.001 0.000 1.282 40 P CA -1.610 61.508 63.100 0.030 0.000 0.788 40 P CB -0.133 31.570 31.700 0.006 0.000 1.139 41 P HA 0.274 nan 4.420 nan 0.000 0.277 41 P C -2.155 174.753 177.300 -0.654 0.000 1.240 41 P CA -1.448 61.401 63.100 -0.417 0.000 0.798 41 P CB -1.009 30.611 31.700 -0.134 0.000 0.979 42 P HA 0.176 nan 4.420 nan 0.000 0.270 42 P C -2.470 174.480 177.300 -0.584 0.000 1.223 42 P CA -1.128 61.284 63.100 -1.148 0.000 0.785 42 P CB -0.955 29.956 31.700 -1.316 0.000 0.923 43 P HA 0.116 nan 4.420 nan 0.000 0.267 43 P C 0.465 177.523 177.300 -0.403 0.000 1.200 43 P CA 0.366 63.299 63.100 -0.278 0.000 0.772 43 P CB 0.092 31.723 31.700 -0.116 0.000 0.855 44 G N 1.057 109.681 108.800 -0.293 0.000 2.504 44 G HA2 0.010 3.959 3.960 -0.017 0.000 0.288 44 G HA3 0.010 3.959 3.960 -0.017 0.000 0.288 44 G C 0.981 175.650 174.900 -0.385 0.000 1.182 44 G CA -0.497 44.402 45.100 -0.334 0.000 0.894 44 G HN 0.560 nan 8.290 nan 0.000 0.521 45 N N -0.023 118.429 118.700 -0.414 0.000 2.132 45 N HA -0.141 4.588 4.740 -0.017 0.000 0.191 45 N C 0.636 176.173 175.510 0.046 0.000 1.015 45 N CA 1.485 54.372 53.050 -0.271 0.000 0.864 45 N CB 0.099 38.477 38.487 -0.182 0.000 1.006 45 N HN 0.522 nan 8.380 nan 0.000 0.430 46 D N 0.214 120.612 120.400 -0.002 0.000 2.402 46 D HA 0.027 4.657 4.640 -0.017 0.000 0.216 46 D C -0.347 175.980 176.300 0.046 0.000 1.128 46 D CA -0.134 53.891 54.000 0.042 0.000 0.833 46 D CB 0.209 41.015 40.800 0.011 0.000 0.971 46 D HN 0.299 nan 8.370 nan 0.000 0.503 47 D N 1.127 121.554 120.400 0.046 0.000 2.304 47 D HA 0.063 4.693 4.640 -0.017 0.000 0.247 47 D C -1.642 174.713 176.300 0.092 0.000 1.089 47 D CA -1.871 52.155 54.000 0.044 0.000 0.910 47 D CB 2.661 43.463 40.800 0.003 0.000 1.199 47 D HN -0.175 nan 8.370 nan 0.000 0.426 48 P HA -0.096 nan 4.420 nan 0.000 0.218 48 P C 0.761 178.137 177.300 0.126 0.000 1.148 48 P CA 1.321 64.470 63.100 0.081 0.000 0.822 48 P CB 0.186 31.919 31.700 0.053 0.000 0.784 49 A N -1.841 121.058 122.820 0.133 0.000 2.067 49 A HA -0.149 4.161 4.320 -0.017 0.000 0.219 49 A C 1.916 179.620 177.584 0.199 0.000 1.158 49 A CA 0.935 53.087 52.037 0.191 0.000 0.661 49 A CB -1.562 17.520 19.000 0.136 0.000 0.801 49 A HN 0.132 nan 8.150 nan 0.000 0.452 50 F N 0.765 120.695 119.950 -0.034 0.000 2.416 50 F HA 0.059 4.576 4.527 -0.017 0.000 0.296 50 F C 2.167 177.949 175.800 -0.030 0.000 1.099 50 F CA 0.655 58.578 58.000 -0.128 0.000 1.427 50 F CB -0.184 38.693 39.000 -0.205 0.000 1.079 50 F HN 0.149 nan 8.300 nan 0.000 0.536 51 R N -1.321 119.171 120.500 -0.014 0.000 2.092 51 R HA -0.212 4.118 4.340 -0.017 0.000 0.231 51 R C 2.051 178.390 176.300 0.065 0.000 1.119 51 R CA 1.658 57.740 56.100 -0.030 0.000 0.970 51 R CB -1.049 29.286 30.300 0.059 0.000 0.864 51 R HN 0.364 nan 8.270 nan 0.000 0.440 52 Y N 2.428 122.728 120.300 -0.001 0.000 2.200 52 Y HA -0.161 4.379 4.550 -0.018 0.000 0.290 52 Y C 1.597 177.548 175.900 0.085 0.000 1.137 52 Y CA 1.146 59.278 58.100 0.053 0.000 1.163 52 Y CB -0.422 38.079 38.460 0.069 0.000 0.988 52 Y HN -0.046 nan 8.280 nan 0.000 0.518 53 D N 0.302 120.634 120.400 -0.114 0.000 2.123 53 D HA -0.180 4.450 4.640 -0.017 0.000 0.196 53 D C 2.033 178.425 176.300 0.152 0.000 0.992 53 D CA 1.672 55.635 54.000 -0.061 0.000 0.833 53 D CB -0.048 40.733 40.800 -0.030 0.000 0.954 53 D HN 0.442 nan 8.370 nan 0.000 0.455 54 K N 0.465 120.862 120.400 -0.005 0.000 2.062 54 K HA -0.056 4.254 4.320 -0.017 0.000 0.205 54 K C 2.143 178.930 176.600 0.311 0.000 1.051 54 K CA 0.694 57.100 56.287 0.199 0.000 0.941 54 K CB -0.000 32.529 32.500 0.049 0.000 0.719 54 K HN 0.191 nan 8.250 nan 0.000 0.440 55 E N 0.835 121.190 120.200 0.257 0.000 2.077 55 E HA -0.183 4.156 4.350 -0.017 0.000 0.193 55 E C 2.088 178.845 176.600 0.260 0.000 0.989 55 E CA 1.070 57.650 56.400 0.300 0.000 0.800 55 E CB -0.125 29.726 29.700 0.252 0.000 0.746 55 E HN 0.314 nan 8.360 nan 0.000 0.452 56 A N 0.867 123.797 122.820 0.182 0.000 1.933 56 A HA -0.225 4.084 4.320 -0.017 0.000 0.218 56 A C 2.011 179.648 177.584 0.088 0.000 1.175 56 A CA 1.407 53.510 52.037 0.111 0.000 0.628 56 A CB -0.744 18.206 19.000 -0.085 0.000 0.814 56 A HN 0.409 nan 8.150 nan 0.000 0.444 57 Y N -0.237 120.048 120.300 -0.025 0.000 2.070 57 Y HA -0.251 4.288 4.550 -0.018 0.000 0.280 57 Y C 1.890 177.668 175.900 -0.202 0.000 1.148 57 Y CA 2.120 60.111 58.100 -0.182 0.000 1.125 57 Y CB -0.694 37.542 38.460 -0.373 0.000 0.975 57 Y HN 0.266 nan 8.280 nan 0.000 0.492 58 F N 0.644 120.540 119.950 -0.090 0.000 2.269 58 F HA -0.167 4.350 4.527 -0.017 0.000 0.301 58 F C 2.196 177.956 175.800 -0.068 0.000 1.082 58 F CA 1.302 59.219 58.000 -0.138 0.000 1.360 58 F CB -0.482 38.494 39.000 -0.040 0.000 1.041 58 F HN -0.003 nan 8.300 nan 0.000 0.512 59 K N 0.159 120.631 120.400 0.120 0.000 2.097 59 K HA -0.025 4.284 4.320 -0.017 0.000 0.205 59 K C 2.442 179.061 176.600 0.032 0.000 1.050 59 K CA 1.156 57.496 56.287 0.089 0.000 0.938 59 K CB -1.218 31.345 32.500 0.105 0.000 0.718 59 K HN 0.364 nan 8.250 nan 0.000 0.442 60 G N -0.157 108.629 108.800 -0.023 0.000 2.404 60 G HA2 -0.280 3.669 3.960 -0.017 0.000 0.215 60 G HA3 -0.280 3.669 3.960 -0.017 0.000 0.215 60 G C 1.562 176.443 174.900 -0.032 0.000 1.174 60 G CA 0.398 45.487 45.100 -0.018 0.000 0.780 60 G HN 0.283 nan 8.290 nan 0.000 0.537 61 Y N 2.091 122.213 120.300 -0.297 0.000 2.403 61 Y HA 0.035 4.575 4.550 -0.017 0.000 0.291 61 Y C 2.770 178.548 175.900 -0.202 0.000 1.143 61 Y CA 0.844 58.770 58.100 -0.291 0.000 1.257 61 Y CB -0.045 38.168 38.460 -0.413 0.000 0.984 61 Y HN 0.248 nan 8.280 nan 0.000 0.550 62 A N 0.373 123.158 122.820 -0.059 0.000 2.014 62 A HA -0.041 4.269 4.320 -0.017 0.000 0.218 62 A C 1.825 179.303 177.584 -0.176 0.000 1.163 62 A CA 1.322 53.304 52.037 -0.092 0.000 0.652 62 A CB -1.100 17.900 19.000 -0.000 0.000 0.808 62 A HN 0.608 nan 8.150 nan 0.000 0.449 63 I N -3.163 117.307 120.570 -0.167 0.000 3.884 63 I HA 0.333 4.493 4.170 -0.017 0.000 0.330 63 I C 0.242 176.166 176.117 -0.321 0.000 1.451 63 I CA -0.593 60.614 61.300 -0.156 0.000 1.165 63 I CB -0.305 37.682 38.000 -0.022 0.000 1.097 63 I HN -0.065 nan 8.210 nan 0.000 0.404 64 K N 2.020 122.016 120.400 -0.675 0.000 2.524 64 K HA 0.225 4.535 4.320 -0.017 0.000 0.279 64 K C 1.392 177.401 176.600 -0.986 0.000 0.993 64 K CA 1.679 57.112 56.287 -1.424 0.000 1.030 64 K CB 0.187 31.901 32.500 -1.309 0.000 0.891 64 K HN 0.582 nan 8.250 nan 0.000 0.488 65 G N 1.997 110.170 108.800 -1.045 0.000 2.205 65 G HA2 -0.333 3.616 3.960 -0.017 0.000 0.261 65 G HA3 -0.333 3.616 3.960 -0.017 0.000 0.261 65 G C 0.149 175.037 174.900 -0.020 0.000 0.980 65 G CA 0.537 45.452 45.100 -0.310 0.000 0.632 65 G HN 0.872 nan 8.290 nan 0.000 0.533 66 S N 0.309 116.019 115.700 0.016 0.000 2.641 66 S HA 0.620 5.079 4.470 -0.017 0.000 0.261 66 S C -0.761 173.912 174.600 0.122 0.000 1.257 66 S CA -0.367 57.864 58.200 0.052 0.000 0.983 66 S CB 1.703 64.921 63.200 0.030 0.000 0.990 66 S HN -0.002 nan 8.310 nan 0.000 0.572 67 P HA -0.004 nan 4.420 nan 0.000 0.216 67 P C 1.656 178.995 177.300 0.066 0.000 1.153 67 P CA 0.894 64.031 63.100 0.062 0.000 0.848 67 P CB 0.013 31.734 31.700 0.035 0.000 0.787 68 R N -1.320 119.225 120.500 0.075 0.000 2.115 68 R HA -0.128 4.201 4.340 -0.017 0.000 0.230 68 R C 1.996 178.334 176.300 0.064 0.000 1.111 68 R CA 1.351 57.486 56.100 0.058 0.000 0.976 68 R CB -1.568 28.770 30.300 0.064 0.000 0.870 68 R HN 0.201 nan 8.270 nan 0.000 0.445 69 W N 0.975 122.240 121.300 -0.058 0.000 2.418 69 W HA -0.040 4.610 4.660 -0.017 0.000 0.292 69 W C 1.412 177.886 176.519 -0.075 0.000 1.213 69 W CA 1.408 58.707 57.345 -0.077 0.000 1.283 69 W CB 0.116 29.519 29.460 -0.094 0.000 1.119 69 W HN 0.036 nan 8.180 nan 0.000 0.542 70 K N -0.231 120.210 120.400 0.068 0.000 2.155 70 K HA -0.223 4.087 4.320 -0.017 0.000 0.203 70 K C 2.074 178.566 176.600 -0.180 0.000 1.052 70 K CA 1.456 57.698 56.287 -0.074 0.000 0.948 70 K CB -0.414 32.122 32.500 0.060 0.000 0.728 70 K HN 0.282 nan 8.250 nan 0.000 0.448 71 Q N 0.853 120.579 119.800 -0.124 0.000 2.119 71 Q HA -0.136 4.194 4.340 -0.017 0.000 0.201 71 Q C 1.982 177.851 176.000 -0.217 0.000 0.972 71 Q CA 1.388 57.115 55.803 -0.128 0.000 0.847 71 Q CB -0.076 28.618 28.738 -0.074 0.000 0.903 71 Q HN 0.298 nan 8.270 nan 0.000 0.433 72 A N 0.681 123.325 122.820 -0.293 0.000 1.972 72 A HA -0.092 4.218 4.320 -0.017 0.000 0.219 72 A C 2.212 179.531 177.584 -0.442 0.000 1.169 72 A CA 1.595 53.406 52.037 -0.375 0.000 0.635 72 A CB -0.724 18.026 19.000 -0.416 0.000 0.810 72 A HN 0.555 nan 8.150 nan 0.000 0.446 73 A N -0.691 121.816 122.820 -0.521 0.000 1.929 73 A HA -0.049 4.261 4.320 -0.017 0.000 0.216 73 A C 1.921 179.348 177.584 -0.263 0.000 1.176 73 A CA 1.395 53.158 52.037 -0.457 0.000 0.628 73 A CB -0.285 18.385 19.000 -0.549 0.000 0.816 73 A HN 0.405 nan 8.150 nan 0.000 0.444 74 E N 0.511 120.585 120.200 -0.209 0.000 2.152 74 E HA -0.132 4.208 4.350 -0.017 0.000 0.192 74 E C 0.945 177.490 176.600 -0.092 0.000 0.983 74 E CA 1.008 57.341 56.400 -0.111 0.000 0.818 74 E CB -0.324 29.330 29.700 -0.076 0.000 0.758 74 E HN 0.520 nan 8.360 nan 0.000 0.467 75 D N 0.384 120.663 120.400 -0.202 0.000 2.312 75 D HA -0.023 4.607 4.640 -0.017 0.000 0.211 75 D C 1.628 177.734 176.300 -0.323 0.000 0.964 75 D CA 0.760 54.533 54.000 -0.378 0.000 0.877 75 D CB 0.007 40.369 40.800 -0.730 0.000 0.924 75 D HN 0.118 nan 8.370 nan 0.000 0.515 76 A N 0.456 123.167 122.820 -0.182 0.000 2.014 76 A HA -0.102 4.208 4.320 -0.017 0.000 0.218 76 A C 1.070 178.752 177.584 0.164 0.000 1.163 76 A CA 0.474 52.487 52.037 -0.041 0.000 0.652 76 A CB -0.104 18.806 19.000 -0.151 0.000 0.808 76 A HN 0.052 nan 8.150 nan 0.000 0.449 77 D N 0.579 121.034 120.400 0.091 0.000 2.352 77 D HA 0.240 4.869 4.640 -0.017 0.000 0.245 77 D C 0.785 177.178 176.300 0.154 0.000 1.224 77 D CA -0.383 53.683 54.000 0.109 0.000 0.879 77 D CB 0.106 40.943 40.800 0.060 0.000 1.057 77 D HN 0.465 nan 8.370 nan 0.000 0.491 78 I N 1.009 121.647 120.570 0.112 0.000 3.810 78 I HA 0.150 4.310 4.170 -0.017 0.000 0.322 78 I C 0.491 176.624 176.117 0.027 0.000 1.288 78 I CA -0.684 60.662 61.300 0.077 0.000 1.143 78 I CB -0.488 37.431 38.000 -0.135 0.000 1.012 78 I HN 0.156 nan 8.210 nan 0.000 0.423 79 S N 0.530 116.249 115.700 0.033 0.000 2.563 79 S HA 0.047 4.506 4.470 -0.017 0.000 0.284 79 S C 1.224 175.804 174.600 -0.034 0.000 1.331 79 S CA -0.071 58.129 58.200 0.000 0.000 1.047 79 S CB 2.070 65.288 63.200 0.029 0.000 0.859 79 S HN 0.224 nan 8.310 nan 0.000 0.514 80 V N 1.980 121.818 119.914 -0.126 0.000 2.332 80 V HA -0.192 3.918 4.120 -0.017 0.000 0.248 80 V C 2.293 178.228 176.094 -0.264 0.000 1.055 80 V CA 2.632 64.741 62.300 -0.319 0.000 1.038 80 V CB -1.130 30.301 31.823 -0.654 0.000 0.651 80 V HN 0.966 nan 8.190 nan 0.000 0.450 81 E N 0.568 120.752 120.200 -0.028 0.000 2.070 81 E HA -0.249 4.091 4.350 -0.017 0.000 0.197 81 E C 2.045 178.714 176.600 0.114 0.000 1.004 81 E CA 1.981 58.481 56.400 0.168 0.000 0.805 81 E CB -0.557 29.267 29.700 0.206 0.000 0.744 81 E HN 0.743 nan 8.360 nan 0.000 0.451 82 N N -0.237 118.513 118.700 0.083 0.000 2.142 82 N HA -0.097 4.633 4.740 -0.017 0.000 0.186 82 N C 1.453 177.036 175.510 0.121 0.000 1.023 82 N CA 0.852 53.961 53.050 0.099 0.000 0.852 82 N CB -0.002 38.545 38.487 0.099 0.000 0.998 82 N HN 0.029 nan 8.380 nan 0.000 0.424 83 I N 0.825 121.460 120.570 0.109 0.000 2.179 83 I HA -0.178 3.981 4.170 -0.017 0.000 0.242 83 I C 2.225 178.448 176.117 0.176 0.000 1.088 83 I CA 1.179 62.574 61.300 0.157 0.000 1.357 83 I CB -1.672 36.371 38.000 0.071 0.000 1.051 83 I HN 0.168 nan 8.210 nan 0.000 0.409 84 A N 0.623 123.485 122.820 0.071 0.000 1.933 84 A HA -0.230 4.080 4.320 -0.017 0.000 0.218 84 A C 2.550 180.233 177.584 0.164 0.000 1.175 84 A CA 1.586 53.699 52.037 0.126 0.000 0.628 84 A CB -0.660 18.446 19.000 0.177 0.000 0.814 84 A HN 0.346 nan 8.150 nan 0.000 0.444 85 R N -0.237 120.348 120.500 0.141 0.000 2.073 85 R HA -0.087 4.243 4.340 -0.017 0.000 0.234 85 R C 1.952 178.292 176.300 0.066 0.000 1.134 85 R CA 1.812 57.976 56.100 0.106 0.000 0.952 85 R CB -0.377 29.978 30.300 0.092 0.000 0.850 85 R HN 0.556 nan 8.270 nan 0.000 0.433 86 I N -0.110 120.491 120.570 0.052 0.000 2.252 86 I HA -0.244 3.916 4.170 -0.017 0.000 0.245 86 I C 1.550 177.535 176.117 -0.219 0.000 1.102 86 I CA 1.292 62.543 61.300 -0.082 0.000 1.385 86 I CB -0.127 37.811 38.000 -0.103 0.000 1.064 86 I HN 0.132 nan 8.210 nan 0.000 0.414 87 F N -0.155 119.784 119.950 -0.018 0.000 2.664 87 F HA 0.013 4.531 4.527 -0.015 0.000 0.296 87 F C 2.590 178.385 175.800 -0.008 0.000 1.125 87 F CA 0.346 58.324 58.000 -0.037 0.000 1.444 87 F CB -0.326 38.618 39.000 -0.094 0.000 1.114 87 F HN -0.118 nan 8.300 nan 0.000 0.576 88 S N 1.332 117.123 115.700 0.151 0.000 2.359 88 S HA -0.149 4.310 4.470 -0.017 0.000 0.223 88 S C -0.310 174.334 174.600 0.073 0.000 1.039 88 S CA 1.945 60.212 58.200 0.111 0.000 1.042 88 S CB -1.211 62.048 63.200 0.099 0.000 0.915 88 S HN 0.237 nan 8.310 nan 0.000 0.439 89 P HA 0.040 nan 4.420 nan 0.000 0.221 89 P C 1.391 178.703 177.300 0.019 0.000 1.150 89 P CA 0.864 63.978 63.100 0.022 0.000 0.800 89 P CB -0.133 31.569 31.700 0.004 0.000 0.787 90 V N 0.319 120.241 119.914 0.014 0.000 2.379 90 V HA -0.110 4.000 4.120 -0.017 0.000 0.245 90 V C 2.683 178.816 176.094 0.065 0.000 1.044 90 V CA 1.484 63.797 62.300 0.022 0.000 1.036 90 V CB -1.036 30.780 31.823 -0.013 0.000 0.664 90 V HN -0.021 nan 8.190 nan 0.000 0.453 91 V N 0.510 120.483 119.914 0.099 0.000 3.306 91 V HA 0.283 4.393 4.120 -0.017 0.000 0.264 91 V C 1.503 177.630 176.094 0.055 0.000 1.149 91 V CA 1.271 63.620 62.300 0.082 0.000 1.143 91 V CB -0.271 31.607 31.823 0.091 0.000 0.767 91 V HN 0.824 nan 8.190 nan 0.000 0.476 92 G N 0.253 109.084 108.800 0.050 0.000 2.225 92 G HA2 0.074 4.023 3.960 -0.017 0.000 0.264 92 G HA3 0.074 4.023 3.960 -0.017 0.000 0.264 92 G C 0.011 174.935 174.900 0.039 0.000 1.060 92 G CA 0.300 45.423 45.100 0.038 0.000 0.833 92 G HN 1.744 nan 8.290 nan 0.000 0.498 93 A N -0.671 122.179 122.820 0.050 0.000 2.566 93 A HA 0.737 5.046 4.320 -0.017 0.000 0.297 93 A C -0.128 177.494 177.584 0.063 0.000 1.059 93 A CA -0.618 51.448 52.037 0.049 0.000 0.691 93 A CB 1.019 20.047 19.000 0.047 0.000 1.282 93 A HN 0.408 nan 8.150 nan 0.000 0.401 94 K N 1.468 121.902 120.400 0.056 0.000 2.416 94 K HA 0.370 4.679 4.320 -0.017 0.000 0.283 94 K C -0.840 175.815 176.600 0.091 0.000 1.037 94 K CA 0.657 56.984 56.287 0.066 0.000 0.995 94 K CB 0.374 32.901 32.500 0.045 0.000 0.938 94 K HN 0.536 nan 8.250 nan 0.000 0.475 95 I N 2.803 123.455 120.570 0.136 0.000 2.355 95 I HA 0.163 4.323 4.170 -0.017 0.000 0.288 95 I C -0.143 176.142 176.117 0.279 0.000 0.999 95 I CA -0.322 61.105 61.300 0.212 0.000 1.163 95 I CB 1.500 39.641 38.000 0.236 0.000 1.316 95 I HN 0.678 nan 8.210 nan 0.000 0.454 96 S N 4.986 120.793 115.700 0.179 0.000 2.588 96 S HA 0.504 4.963 4.470 -0.017 0.000 0.269 96 S C -2.649 171.684 174.600 -0.445 0.000 1.157 96 S CA -1.158 56.944 58.200 -0.163 0.000 0.824 96 S CB 2.176 65.282 63.200 -0.156 0.000 1.126 96 S HN 0.187 nan 8.310 nan 0.000 0.464 97 P HA -0.067 nan 4.420 nan 0.000 0.214 97 P C 1.071 178.138 177.300 -0.388 0.000 1.163 97 P CA 1.545 64.074 63.100 -0.951 0.000 0.889 97 P CB 0.050 31.137 31.700 -1.023 0.000 0.790 98 K N -1.033 119.188 120.400 -0.298 0.000 2.155 98 K HA -0.071 4.239 4.320 -0.017 0.000 0.203 98 K C 1.612 178.152 176.600 -0.101 0.000 1.052 98 K CA 1.135 57.325 56.287 -0.162 0.000 0.948 98 K CB -0.311 32.109 32.500 -0.134 0.000 0.728 98 K HN 0.189 nan 8.250 nan 0.000 0.448 99 D N 0.169 120.513 120.400 -0.093 0.000 2.216 99 D HA -0.057 4.572 4.640 -0.017 0.000 0.208 99 D C 0.780 177.074 176.300 -0.010 0.000 0.960 99 D CA 1.205 55.181 54.000 -0.040 0.000 0.861 99 D CB 0.428 41.213 40.800 -0.025 0.000 0.985 99 D HN 0.225 nan 8.370 nan 0.000 0.493 100 T N -0.974 113.584 114.554 0.007 0.000 3.504 100 T HA 0.236 4.576 4.350 -0.017 0.000 0.286 100 T C -2.083 172.672 174.700 0.092 0.000 1.530 100 T CA -1.455 60.679 62.100 0.057 0.000 1.652 100 T CB 1.906 70.832 68.868 0.096 0.000 0.895 100 T HN -0.182 nan 8.240 nan 0.000 0.674 101 P HA -0.165 nan 4.420 nan 0.000 0.215 101 P C 1.278 178.663 177.300 0.141 0.000 1.153 101 P CA 1.291 64.434 63.100 0.072 0.000 0.853 101 P CB 0.471 32.181 31.700 0.016 0.000 0.788 102 E N -0.120 120.142 120.200 0.103 0.000 2.106 102 E HA -0.098 4.242 4.350 -0.017 0.000 0.192 102 E C 2.000 178.676 176.600 0.126 0.000 0.984 102 E CA 1.644 58.105 56.400 0.101 0.000 0.806 102 E CB -1.242 28.497 29.700 0.064 0.000 0.750 102 E HN 0.123 nan 8.360 nan 0.000 0.458 103 T N 0.286 114.920 114.554 0.134 0.000 2.788 103 T HA -0.148 4.192 4.350 -0.017 0.000 0.268 103 T C 1.339 176.137 174.700 0.164 0.000 1.044 103 T CA 1.073 63.250 62.100 0.128 0.000 1.139 103 T CB -0.455 68.487 68.868 0.124 0.000 0.867 103 T HN 0.387 nan 8.240 nan 0.000 0.454 104 W N 2.550 123.859 121.300 0.015 0.000 2.355 104 W HA -0.138 4.512 4.660 -0.017 0.000 0.309 104 W C 1.834 178.357 176.519 0.006 0.000 1.206 104 W CA 0.994 58.347 57.345 0.013 0.000 1.284 104 W CB -0.324 29.141 29.460 0.009 0.000 1.145 104 W HN 0.256 nan 8.180 nan 0.000 0.502 105 N N 0.641 119.454 118.700 0.189 0.000 2.166 105 N HA -0.218 4.511 4.740 -0.017 0.000 0.186 105 N C 1.619 177.118 175.510 -0.020 0.000 1.019 105 N CA 1.902 54.986 53.050 0.057 0.000 0.856 105 N CB -0.793 37.734 38.487 0.067 0.000 0.993 105 N HN 0.195 nan 8.380 nan 0.000 0.426 106 M N 1.372 121.004 119.600 0.053 0.000 2.080 106 M HA -0.049 4.420 4.480 -0.017 0.000 0.260 106 M C 1.864 178.190 176.300 0.043 0.000 1.068 106 M CA 1.290 56.657 55.300 0.113 0.000 1.109 106 M CB -0.497 32.193 32.600 0.151 0.000 1.342 106 M HN 0.028 nan 8.290 nan 0.000 0.405 107 L N -0.604 120.592 121.223 -0.045 0.000 2.042 107 L HA -0.276 4.054 4.340 -0.017 0.000 0.210 107 L C 2.501 179.319 176.870 -0.088 0.000 1.076 107 L CA 1.645 56.436 54.840 -0.082 0.000 0.749 107 L CB -0.870 41.051 42.059 -0.230 0.000 0.893 107 L HN 0.472 nan 8.230 nan 0.000 0.432 108 Q N -0.867 118.818 119.800 -0.191 0.000 2.137 108 Q HA -0.139 4.191 4.340 -0.017 0.000 0.198 108 Q C 2.043 177.914 176.000 -0.216 0.000 0.960 108 Q CA 0.878 56.551 55.803 -0.218 0.000 0.847 108 Q CB -0.085 28.525 28.738 -0.214 0.000 0.915 108 Q HN 0.409 nan 8.270 nan 0.000 0.448 109 N N 0.888 119.457 118.700 -0.218 0.000 2.188 109 N HA -0.097 4.633 4.740 -0.017 0.000 0.184 109 N C 1.694 177.077 175.510 -0.212 0.000 1.018 109 N CA 0.942 53.788 53.050 -0.340 0.000 0.858 109 N CB 0.029 38.119 38.487 -0.661 0.000 0.989 109 N HN 0.218 nan 8.380 nan 0.000 0.426 110 L N 0.298 121.514 121.223 -0.012 0.000 2.141 110 L HA -0.137 4.192 4.340 -0.017 0.000 0.209 110 L C 2.305 179.164 176.870 -0.019 0.000 1.094 110 L CA 0.399 55.310 54.840 0.119 0.000 0.763 110 L CB -0.356 41.860 42.059 0.262 0.000 0.908 110 L HN 0.174 nan 8.230 nan 0.000 0.437 111 L N 0.438 121.487 121.223 -0.290 0.000 2.046 111 L HA -0.229 4.101 4.340 -0.017 0.000 0.208 111 L C 2.495 179.119 176.870 -0.409 0.000 1.077 111 L CA 1.893 56.243 54.840 -0.817 0.000 0.747 111 L CB -0.563 40.968 42.059 -0.880 0.000 0.896 111 L HN 0.104 nan 8.230 nan 0.000 0.432 112 K N -0.938 119.279 120.400 -0.305 0.000 2.025 112 K HA -0.120 4.190 4.320 -0.017 0.000 0.207 112 K C 1.951 178.170 176.600 -0.636 0.000 1.049 112 K CA 1.872 57.944 56.287 -0.358 0.000 0.933 112 K CB -0.153 32.067 32.500 -0.467 0.000 0.714 112 K HN 0.408 nan 8.250 nan 0.000 0.438 113 V N -2.321 117.288 119.914 -0.508 0.000 2.488 113 V HA 0.081 4.191 4.120 -0.017 0.000 0.246 113 V C 2.011 178.094 176.094 -0.019 0.000 1.046 113 V CA 1.797 63.877 62.300 -0.366 0.000 1.053 113 V CB -0.746 30.935 31.823 -0.237 0.000 0.679 113 V HN 0.348 nan 8.190 nan 0.000 0.458 114 G N -0.122 108.671 108.800 -0.011 0.000 2.608 114 G HA2 0.222 4.172 3.960 -0.017 0.000 0.210 114 G HA3 0.222 4.172 3.960 -0.017 0.000 0.210 114 G C 1.452 176.350 174.900 -0.003 0.000 1.139 114 G CA 0.625 45.762 45.100 0.062 0.000 0.812 114 G HN 0.679 nan 8.290 nan 0.000 0.529 115 G N -0.129 108.575 108.800 -0.160 0.000 2.394 115 G HA2 0.018 3.968 3.960 -0.017 0.000 0.215 115 G HA3 0.018 3.968 3.960 -0.017 0.000 0.215 115 G C 1.447 176.071 174.900 -0.461 0.000 1.165 115 G CA 0.820 45.696 45.100 -0.374 0.000 0.784 115 G HN 0.394 nan 8.290 nan 0.000 0.535 116 Y N -1.408 118.868 120.300 -0.038 0.000 2.439 116 Y HA 0.265 4.804 4.550 -0.018 0.000 0.281 116 Y C 2.679 178.716 175.900 0.229 0.000 1.145 116 Y CA -0.058 58.085 58.100 0.071 0.000 1.252 116 Y CB -0.554 37.929 38.460 0.040 0.000 1.271 116 Y HN 0.017 nan 8.280 nan 0.000 0.516 117 Y N 0.418 120.833 120.300 0.191 0.000 2.114 117 Y HA -0.244 4.294 4.550 -0.019 0.000 0.282 117 Y C 2.591 178.580 175.900 0.148 0.000 1.165 117 Y CA 0.835 59.027 58.100 0.153 0.000 1.148 117 Y CB -1.498 37.050 38.460 0.146 0.000 0.972 117 Y HN 0.146 nan 8.280 nan 0.000 0.504 118 A N -0.577 122.429 122.820 0.311 0.000 2.119 118 A HA -0.101 4.209 4.320 -0.017 0.000 0.217 118 A C 2.141 179.822 177.584 0.162 0.000 1.153 118 A CA 1.942 54.114 52.037 0.226 0.000 0.692 118 A CB -0.923 18.194 19.000 0.196 0.000 0.799 118 A HN 0.533 nan 8.150 nan 0.000 0.458 119 T N -4.211 110.428 114.554 0.141 0.000 3.014 119 T HA 0.450 4.789 4.350 -0.017 0.000 0.250 119 T C 1.865 176.637 174.700 0.119 0.000 1.060 119 T CA 0.940 63.096 62.100 0.095 0.000 1.040 119 T CB -0.119 68.786 68.868 0.062 0.000 0.971 119 T HN 0.444 nan 8.240 nan 0.000 0.497 120 A N 3.182 126.098 122.820 0.160 0.000 1.870 120 A HA -0.206 4.104 4.320 -0.017 0.000 0.219 120 A C 2.730 180.390 177.584 0.126 0.000 1.224 120 A CA 3.260 55.391 52.037 0.157 0.000 0.650 120 A CB -1.570 17.526 19.000 0.160 0.000 0.836 120 A HN 0.820 nan 8.150 nan 0.000 0.454 121 S N 0.079 115.838 115.700 0.098 0.000 2.359 121 S HA -0.043 4.417 4.470 -0.017 0.000 0.224 121 S C 2.083 176.749 174.600 0.110 0.000 1.035 121 S CA 1.821 60.070 58.200 0.082 0.000 1.018 121 S CB -0.875 62.351 63.200 0.042 0.000 0.876 121 S HN 1.194 nan 8.310 nan 0.000 0.448 122 A N 1.707 124.595 122.820 0.114 0.000 2.014 122 A HA 0.083 4.393 4.320 -0.017 0.000 0.218 122 A C 2.249 180.044 177.584 0.351 0.000 1.163 122 A CA 1.202 53.381 52.037 0.235 0.000 0.652 122 A CB -0.461 18.640 19.000 0.169 0.000 0.808 122 A HN 0.582 nan 8.150 nan 0.000 0.449 123 K N -0.139 120.402 120.400 0.236 0.000 2.001 123 K HA -0.139 4.171 4.320 -0.017 0.000 0.208 123 K C 2.248 178.981 176.600 0.220 0.000 1.048 123 K CA 1.557 57.989 56.287 0.243 0.000 0.932 123 K CB -0.149 32.467 32.500 0.192 0.000 0.715 123 K HN 0.484 nan 8.250 nan 0.000 0.437 124 K N 0.353 120.853 120.400 0.168 0.000 2.057 124 K HA -0.199 4.110 4.320 -0.017 0.000 0.206 124 K C 2.138 178.786 176.600 0.081 0.000 1.050 124 K CA 1.324 57.679 56.287 0.114 0.000 0.935 124 K CB -0.232 32.322 32.500 0.091 0.000 0.715 124 K HN 0.105 nan 8.250 nan 0.000 0.439 125 Y N 0.170 120.436 120.300 -0.056 0.000 2.207 125 Y HA -0.270 4.271 4.550 -0.016 0.000 0.287 125 Y C 1.327 177.026 175.900 -0.335 0.000 1.156 125 Y CA 1.975 59.929 58.100 -0.243 0.000 1.182 125 Y CB -0.008 38.209 38.460 -0.404 0.000 0.979 125 Y HN 0.132 nan 8.280 nan 0.000 0.521 126 Y N -2.563 117.839 120.300 0.170 0.000 2.524 126 Y HA 0.104 4.643 4.550 -0.018 0.000 0.270 126 Y C 0.989 176.903 175.900 0.024 0.000 1.094 126 Y CA 0.099 58.244 58.100 0.074 0.000 1.276 126 Y CB -0.028 38.529 38.460 0.161 0.000 1.130 126 Y HN -0.136 nan 8.280 nan 0.000 0.536 127 M N 1.242 120.961 119.600 0.198 0.000 2.210 127 M HA -0.299 4.171 4.480 -0.017 0.000 0.198 127 M C 0.260 176.630 176.300 0.117 0.000 0.319 127 M CA 0.616 55.992 55.300 0.127 0.000 0.399 127 M CB -1.825 30.803 32.600 0.047 0.000 1.227 127 M HN 0.335 nan 8.290 nan 0.000 0.931 128 R N 0.276 120.880 120.500 0.174 0.000 2.640 128 R HA 0.164 4.493 4.340 -0.017 0.000 0.270 128 R C -0.014 176.363 176.300 0.129 0.000 1.024 128 R CA 0.596 56.771 56.100 0.125 0.000 1.085 128 R CB 0.634 31.027 30.300 0.156 0.000 0.963 128 R HN 0.275 nan 8.270 nan 0.000 0.426 129 T N 4.636 119.248 114.554 0.096 0.000 2.897 129 T HA 0.224 4.563 4.350 -0.017 0.000 0.294 129 T C 0.163 174.961 174.700 0.164 0.000 1.004 129 T CA -0.389 61.744 62.100 0.055 0.000 1.106 129 T CB 0.685 69.543 68.868 -0.018 0.000 0.949 129 T HN 0.483 nan 8.240 nan 0.000 0.520 130 R N 3.122 123.562 120.500 -0.101 0.000 2.582 130 R HA 0.182 4.511 4.340 -0.017 0.000 0.271 130 R C -1.610 174.354 176.300 -0.560 0.000 1.078 130 R CA -1.778 54.135 56.100 -0.312 0.000 1.127 130 R CB 0.106 30.170 30.300 -0.393 0.000 1.038 130 R HN 0.378 nan 8.270 nan 0.000 0.500 131 P HA -0.219 nan 4.420 nan 0.000 0.214 131 P C 0.997 177.906 177.300 -0.652 0.000 1.163 131 P CA 1.491 63.855 63.100 -1.228 0.000 0.889 131 P CB -0.092 30.674 31.700 -1.556 0.000 0.790 132 F N -1.344 118.395 119.950 -0.350 0.000 2.269 132 F HA -0.088 4.429 4.527 -0.018 0.000 0.301 132 F C 1.655 177.385 175.800 -0.115 0.000 1.082 132 F CA 0.800 58.742 58.000 -0.097 0.000 1.360 132 F CB -1.860 37.163 39.000 0.039 0.000 1.041 132 F HN -0.263 nan 8.300 nan 0.000 0.512 133 V N 0.708 120.001 119.914 -1.034 0.000 2.323 133 V HA -0.216 3.893 4.120 -0.017 0.000 0.244 133 V C 2.486 178.332 176.094 -0.413 0.000 1.041 133 V CA 1.594 63.467 62.300 -0.712 0.000 1.025 133 V CB -0.649 30.736 31.823 -0.731 0.000 0.656 133 V HN 0.437 nan 8.190 nan 0.000 0.451 134 L N -0.583 120.354 121.223 -0.478 0.000 2.017 134 L HA -0.085 4.244 4.340 -0.017 0.000 0.208 134 L C 1.904 178.426 176.870 -0.580 0.000 1.073 134 L CA 2.156 56.685 54.840 -0.519 0.000 0.745 134 L CB -0.491 41.185 42.059 -0.638 0.000 0.894 134 L HN 0.300 nan 8.230 nan 0.000 0.432 135 F N -0.660 119.084 119.950 -0.343 0.000 2.765 135 F HA 0.201 4.717 4.527 -0.017 0.000 0.302 135 F C 1.131 176.651 175.800 -0.466 0.000 1.111 135 F CA 0.011 57.742 58.000 -0.450 0.000 1.359 135 F CB -0.970 37.600 39.000 -0.718 0.000 1.097 135 F HN 0.198 nan 8.300 nan 0.000 0.577 136 N N 1.100 119.723 118.700 -0.130 0.000 2.714 136 N HA -0.266 4.463 4.740 -0.017 0.000 0.253 136 N C -0.634 174.988 175.510 0.187 0.000 1.024 136 N CA 0.535 53.595 53.050 0.017 0.000 0.726 136 N CB -1.539 36.963 38.487 0.026 0.000 0.908 136 N HN 0.581 nan 8.380 nan 0.000 0.542 137 H N -1.332 117.877 119.070 0.231 0.000 2.754 137 H HA 0.635 5.180 4.556 -0.017 0.000 0.352 137 H C -0.022 175.491 175.328 0.308 0.000 1.213 137 H CA -0.655 55.548 56.048 0.258 0.000 1.244 137 H CB 1.345 31.249 29.762 0.235 0.000 1.843 137 H HN 0.347 nan 8.280 nan 0.000 0.587 138 S N 0.184 116.115 115.700 0.385 0.000 2.565 138 S HA 0.302 4.762 4.470 -0.017 0.000 0.290 138 S C 0.411 175.115 174.600 0.173 0.000 1.150 138 S CA -0.758 57.564 58.200 0.204 0.000 1.058 138 S CB 1.632 64.917 63.200 0.142 0.000 1.032 138 S HN 0.744 nan 8.310 nan 0.000 0.510 139 T N -1.672 112.845 114.554 -0.061 0.000 2.833 139 T HA 0.174 4.513 4.350 -0.017 0.000 0.312 139 T C 1.635 176.378 174.700 0.072 0.000 1.085 139 T CA -0.067 61.998 62.100 -0.058 0.000 0.955 139 T CB -0.245 68.398 68.868 -0.375 0.000 1.353 139 T HN 1.278 nan 8.240 nan 0.000 0.544 140 c N -0.854 117.728 118.600 -0.030 0.000 2.626 140 c HA 0.543 5.103 4.570 -0.017 0.000 0.266 140 c C 1.088 175.017 174.090 -0.268 0.000 1.317 140 c CA -0.547 55.654 56.329 -0.213 0.000 1.716 140 c CB -1.661 40.319 42.510 -0.884 0.000 1.819 140 c HN 0.839 nan 8.230 nan 0.000 0.578 141 R N 0.430 120.815 120.500 -0.191 0.000 2.754 141 R HA 0.338 4.668 4.340 -0.017 0.000 0.255 141 R C -2.231 173.992 176.300 -0.130 0.000 1.723 141 R CA -1.207 54.799 56.100 -0.157 0.000 1.596 141 R CB 0.130 30.325 30.300 -0.175 0.000 1.424 141 R HN 0.055 nan 8.270 nan 0.000 0.662 142 P HA -0.191 nan 4.420 nan 0.000 0.218 142 P C 0.128 177.398 177.300 -0.051 0.000 1.146 142 P CA 1.266 64.327 63.100 -0.066 0.000 0.820 142 P CB 0.393 32.085 31.700 -0.013 0.000 0.778 143 E N -0.917 119.260 120.200 -0.038 0.000 2.268 143 E HA -0.127 4.212 4.350 -0.017 0.000 0.195 143 E C 1.213 177.804 176.600 -0.015 0.000 0.995 143 E CA 0.956 57.346 56.400 -0.017 0.000 0.836 143 E CB -0.642 29.053 29.700 -0.008 0.000 0.763 143 E HN 0.347 nan 8.360 nan 0.000 0.491 144 D N 0.135 120.511 120.400 -0.040 0.000 2.349 144 D HA 0.013 4.643 4.640 -0.017 0.000 0.214 144 D C 0.956 177.236 176.300 -0.035 0.000 1.063 144 D CA 0.126 54.112 54.000 -0.024 0.000 0.847 144 D CB 0.254 41.040 40.800 -0.023 0.000 0.933 144 D HN 0.285 nan 8.370 nan 0.000 0.513 145 E N 0.768 120.926 120.200 -0.069 0.000 2.110 145 E HA -0.123 4.217 4.350 -0.017 0.000 0.193 145 E C 1.510 178.171 176.600 0.101 0.000 0.988 145 E CA 0.678 57.051 56.400 -0.044 0.000 0.804 145 E CB 0.024 29.665 29.700 -0.098 0.000 0.745 145 E HN 0.349 nan 8.360 nan 0.000 0.458 146 N N -0.303 118.438 118.700 0.069 0.000 2.120 146 N HA -0.118 4.611 4.740 -0.017 0.000 0.188 146 N C 1.728 177.286 175.510 0.080 0.000 1.024 146 N CA 1.436 54.532 53.050 0.077 0.000 0.852 146 N CB 0.026 38.544 38.487 0.052 0.000 1.003 146 N HN 0.024 nan 8.380 nan 0.000 0.424 147 T N 1.268 115.864 114.554 0.071 0.000 2.857 147 T HA 0.031 4.370 4.350 -0.017 0.000 0.266 147 T C 1.952 176.712 174.700 0.100 0.000 1.048 147 T CA 0.571 62.718 62.100 0.078 0.000 1.139 147 T CB -0.099 68.814 68.868 0.076 0.000 0.874 147 T HN 0.139 nan 8.240 nan 0.000 0.455 148 L N 0.459 121.750 121.223 0.113 0.000 2.083 148 L HA -0.036 4.293 4.340 -0.017 0.000 0.209 148 L C 2.792 179.751 176.870 0.149 0.000 1.083 148 L CA 1.213 56.135 54.840 0.137 0.000 0.752 148 L CB -0.487 41.662 42.059 0.150 0.000 0.899 148 L HN 0.147 nan 8.230 nan 0.000 0.433 149 R N 0.917 121.518 120.500 0.169 0.000 2.159 149 R HA -0.164 4.166 4.340 -0.017 0.000 0.237 149 R C 1.581 177.906 176.300 0.042 0.000 1.131 149 R CA 1.326 57.475 56.100 0.081 0.000 0.982 149 R CB -0.112 30.240 30.300 0.086 0.000 0.868 149 R HN 0.475 nan 8.270 nan 0.000 0.453 150 K N -0.214 120.223 120.400 0.063 0.000 2.437 150 K HA 0.147 4.457 4.320 -0.017 0.000 0.205 150 K C -0.675 175.968 176.600 0.072 0.000 1.026 150 K CA -0.134 56.185 56.287 0.053 0.000 1.153 150 K CB 0.448 32.978 32.500 0.049 0.000 0.863 150 K HN -0.118 nan 8.250 nan 0.000 0.502 151 D N 0.568 121.021 120.400 0.088 0.000 2.629 151 D HA 0.262 4.892 4.640 -0.017 0.000 0.250 151 D C -0.295 176.083 176.300 0.129 0.000 1.126 151 D CA -0.457 53.614 54.000 0.119 0.000 0.852 151 D CB 1.530 42.419 40.800 0.148 0.000 1.335 151 D HN 0.244 nan 8.370 nan 0.000 0.518 152 G N 1.899 110.789 108.800 0.150 0.000 2.265 152 G HA2 0.048 3.997 3.960 -0.017 0.000 0.240 152 G HA3 0.048 3.997 3.960 -0.017 0.000 0.240 152 G C 0.986 176.030 174.900 0.240 0.000 1.270 152 G CA 0.025 45.236 45.100 0.185 0.000 0.901 152 G HN 0.448 nan 8.290 nan 0.000 0.507 153 S N 1.889 117.748 115.700 0.266 0.000 2.453 153 S HA -0.022 4.438 4.470 -0.017 0.000 0.231 153 S C 0.465 175.360 174.600 0.492 0.000 1.005 153 S CA 0.387 58.811 58.200 0.374 0.000 0.949 153 S CB -0.173 63.228 63.200 0.335 0.000 0.774 153 S HN 0.565 nan 8.310 nan 0.000 0.510 154 Y N 3.353 123.794 120.300 0.235 0.000 2.328 154 Y HA 0.558 5.098 4.550 -0.017 0.000 0.333 154 Y C -2.661 173.323 175.900 0.141 0.000 0.958 154 Y CA -2.578 55.612 58.100 0.150 0.000 1.167 154 Y CB 1.678 40.178 38.460 0.066 0.000 1.151 154 Y HN 0.113 nan 8.280 nan 0.000 0.470 155 P HA 0.162 nan 4.420 nan 0.000 0.284 155 P C -0.896 176.308 177.300 -0.160 0.000 1.287 155 P CA -0.638 62.239 63.100 -0.372 0.000 0.824 155 P CB 1.710 33.138 31.700 -0.453 0.000 1.180 156 S N -0.748 114.758 115.700 -0.325 0.000 2.505 156 S HA 0.288 4.748 4.470 -0.017 0.000 0.276 156 S C 1.685 176.226 174.600 -0.098 0.000 1.274 156 S CA 0.113 58.039 58.200 -0.456 0.000 1.053 156 S CB -0.674 62.047 63.200 -0.798 0.000 0.919 156 S HN 0.556 nan 8.310 nan 0.000 0.490 157 G N 3.378 112.211 108.800 0.055 0.000 2.394 157 G HA2 -0.122 3.827 3.960 -0.017 0.000 0.215 157 G HA3 -0.122 3.827 3.960 -0.017 0.000 0.215 157 G C 1.110 176.094 174.900 0.140 0.000 1.165 157 G CA 0.551 45.676 45.100 0.041 0.000 0.784 157 G HN 0.845 nan 8.290 nan 0.000 0.535 158 H N 0.537 119.658 119.070 0.085 0.000 2.319 158 H HA -0.037 4.509 4.556 -0.017 0.000 0.299 158 H C 2.938 178.418 175.328 0.252 0.000 1.092 158 H CA 1.843 58.038 56.048 0.245 0.000 1.302 158 H CB -0.591 29.314 29.762 0.238 0.000 1.373 158 H HN 0.264 nan 8.280 nan 0.000 0.497 159 T N 0.171 114.866 114.554 0.236 0.000 2.674 159 T HA -0.160 4.180 4.350 -0.017 0.000 0.265 159 T C 2.359 177.101 174.700 0.071 0.000 1.039 159 T CA 1.405 63.577 62.100 0.119 0.000 1.150 159 T CB -0.614 68.238 68.868 -0.027 0.000 0.864 159 T HN 0.493 nan 8.240 nan 0.000 0.427 160 A N 0.698 123.550 122.820 0.053 0.000 1.908 160 A HA -0.127 4.183 4.320 -0.017 0.000 0.218 160 A C 2.141 179.764 177.584 0.064 0.000 1.181 160 A CA 1.762 53.826 52.037 0.045 0.000 0.627 160 A CB -1.004 18.021 19.000 0.043 0.000 0.818 160 A HN 0.596 nan 8.150 nan 0.000 0.445 161 Y N 1.976 122.237 120.300 -0.065 0.000 2.163 161 Y HA -0.193 4.345 4.550 -0.019 0.000 0.288 161 Y C 2.843 178.644 175.900 -0.166 0.000 1.136 161 Y CA 1.733 59.760 58.100 -0.123 0.000 1.147 161 Y CB -0.746 37.614 38.460 -0.167 0.000 0.987 161 Y HN 0.408 nan 8.280 nan 0.000 0.509 162 S N -1.643 113.867 115.700 -0.318 0.000 2.402 162 S HA -0.166 4.294 4.470 -0.017 0.000 0.229 162 S C 1.919 176.338 174.600 -0.300 0.000 1.021 162 S CA 1.548 59.443 58.200 -0.508 0.000 0.974 162 S CB -1.126 61.899 63.200 -0.291 0.000 0.800 162 S HN 0.502 nan 8.310 nan 0.000 0.484 163 T N 2.754 117.219 114.554 -0.148 0.000 2.737 163 T HA 0.061 4.400 4.350 -0.017 0.000 0.265 163 T C 1.675 176.249 174.700 -0.209 0.000 1.038 163 T CA 1.301 63.330 62.100 -0.118 0.000 1.144 163 T CB -0.593 68.243 68.868 -0.053 0.000 0.866 163 T HN 0.313 nan 8.240 nan 0.000 0.434 164 L N 1.240 122.352 121.223 -0.185 0.000 2.012 164 L HA -0.002 4.327 4.340 -0.017 0.000 0.210 164 L C 2.187 178.900 176.870 -0.261 0.000 1.073 164 L CA 1.557 56.293 54.840 -0.173 0.000 0.748 164 L CB -0.948 41.096 42.059 -0.026 0.000 0.891 164 L HN 0.173 nan 8.230 nan 0.000 0.431 165 L N -0.016 120.970 121.223 -0.394 0.000 2.017 165 L HA -0.112 4.217 4.340 -0.017 0.000 0.208 165 L C 2.533 179.110 176.870 -0.489 0.000 1.073 165 L CA 2.175 56.696 54.840 -0.532 0.000 0.745 165 L CB -1.223 40.241 42.059 -0.992 0.000 0.894 165 L HN 0.311 nan 8.230 nan 0.000 0.432 166 A N -0.634 121.925 122.820 -0.435 0.000 1.940 166 A HA -0.183 4.127 4.320 -0.017 0.000 0.219 166 A C 2.254 179.686 177.584 -0.252 0.000 1.176 166 A CA 2.094 53.977 52.037 -0.257 0.000 0.631 166 A CB -0.883 18.057 19.000 -0.101 0.000 0.814 166 A HN 0.530 nan 8.150 nan 0.000 0.446 167 L N -0.796 120.195 121.223 -0.387 0.000 2.072 167 L HA -0.119 4.211 4.340 -0.017 0.000 0.205 167 L C 2.493 179.105 176.870 -0.430 0.000 1.079 167 L CA 0.885 55.356 54.840 -0.615 0.000 0.752 167 L CB -0.608 40.660 42.059 -1.318 0.000 0.906 167 L HN 0.226 nan 8.230 nan 0.000 0.436 168 V N 0.266 120.045 119.914 -0.225 0.000 2.343 168 V HA -0.268 3.842 4.120 -0.017 0.000 0.247 168 V C 2.372 178.492 176.094 0.043 0.000 1.051 168 V CA 1.589 63.966 62.300 0.128 0.000 1.036 168 V CB -0.365 31.587 31.823 0.214 0.000 0.654 168 V HN 0.354 nan 8.190 nan 0.000 0.451 169 L N -0.417 120.764 121.223 -0.069 0.000 2.156 169 L HA -0.090 4.240 4.340 -0.017 0.000 0.208 169 L C 2.490 179.347 176.870 -0.020 0.000 1.095 169 L CA 1.205 56.013 54.840 -0.053 0.000 0.770 169 L CB -0.514 41.483 42.059 -0.104 0.000 0.914 169 L HN 0.284 nan 8.230 nan 0.000 0.439 170 S N -0.741 114.935 115.700 -0.039 0.000 2.453 170 S HA -0.202 4.258 4.470 -0.017 0.000 0.231 170 S C 1.856 176.470 174.600 0.023 0.000 1.005 170 S CA 0.926 59.116 58.200 -0.016 0.000 0.949 170 S CB -0.045 63.126 63.200 -0.048 0.000 0.774 170 S HN 0.459 nan 8.310 nan 0.000 0.510 171 Q N 0.439 120.275 119.800 0.060 0.000 2.354 171 Q HA 0.184 4.514 4.340 -0.017 0.000 0.203 171 Q C 1.818 177.855 176.000 0.063 0.000 0.933 171 Q CA 0.795 56.664 55.803 0.110 0.000 0.901 171 Q CB -0.105 28.779 28.738 0.244 0.000 1.007 171 Q HN 0.516 nan 8.270 nan 0.000 0.495 172 A N 0.241 123.085 122.820 0.040 0.000 2.095 172 A HA 0.159 4.468 4.320 -0.017 0.000 0.212 172 A C 1.117 178.709 177.584 0.014 0.000 1.162 172 A CA 0.213 52.259 52.037 0.015 0.000 0.753 172 A CB 0.384 19.386 19.000 0.004 0.000 0.840 172 A HN 0.136 nan 8.150 nan 0.000 0.468 173 R N -0.443 120.068 120.500 0.017 0.000 2.687 173 R HA 0.340 4.670 4.340 -0.017 0.000 0.264 173 R C -2.665 173.646 176.300 0.018 0.000 1.715 173 R CA -1.752 54.358 56.100 0.017 0.000 1.633 173 R CB 0.160 30.471 30.300 0.019 0.000 1.353 173 R HN 0.036 nan 8.270 nan 0.000 0.653 174 P HA -0.250 nan 4.420 nan 0.000 0.217 174 P C 0.642 177.951 177.300 0.016 0.000 1.151 174 P CA 1.333 64.444 63.100 0.019 0.000 0.849 174 P CB 0.279 31.991 31.700 0.020 0.000 0.787 175 E N -0.634 119.575 120.200 0.015 0.000 2.418 175 E HA -0.146 4.194 4.350 -0.017 0.000 0.197 175 E C 1.089 177.697 176.600 0.014 0.000 1.026 175 E CA 0.904 57.312 56.400 0.013 0.000 0.862 175 E CB -0.394 29.313 29.700 0.012 0.000 0.799 175 E HN 0.213 nan 8.360 nan 0.000 0.518 176 R N 0.191 120.702 120.500 0.017 0.000 2.432 176 R HA 0.353 4.683 4.340 -0.017 0.000 0.260 176 R C 1.796 178.109 176.300 0.021 0.000 0.935 176 R CA 0.539 56.652 56.100 0.021 0.000 1.080 176 R CB -0.137 30.181 30.300 0.030 0.000 1.155 176 R HN 0.230 nan 8.270 nan 0.000 0.531 177 A N 2.307 125.136 122.820 0.015 0.000 1.896 177 A HA -0.322 3.988 4.320 -0.017 0.000 0.220 177 A C 2.202 179.793 177.584 0.011 0.000 1.206 177 A CA 2.108 54.151 52.037 0.009 0.000 0.647 177 A CB -0.403 18.601 19.000 0.008 0.000 0.828 177 A HN 0.521 nan 8.150 nan 0.000 0.455 178 Q N -1.172 118.633 119.800 0.009 0.000 2.119 178 Q HA -0.193 4.136 4.340 -0.017 0.000 0.201 178 Q C 1.578 177.585 176.000 0.012 0.000 0.972 178 Q CA 1.723 57.529 55.803 0.005 0.000 0.847 178 Q CB -0.378 28.359 28.738 -0.002 0.000 0.903 178 Q HN 0.622 nan 8.270 nan 0.000 0.433 179 E N 1.281 121.491 120.200 0.018 0.000 2.107 179 E HA -0.033 4.306 4.350 -0.017 0.000 0.191 179 E C 1.983 178.610 176.600 0.045 0.000 0.982 179 E CA 0.943 57.357 56.400 0.023 0.000 0.809 179 E CB -0.103 29.609 29.700 0.020 0.000 0.756 179 E HN 0.310 nan 8.360 nan 0.000 0.459 180 L N 0.213 121.471 121.223 0.058 0.000 2.017 180 L HA -0.157 4.173 4.340 -0.017 0.000 0.208 180 L C 2.398 179.325 176.870 0.095 0.000 1.073 180 L CA 1.205 56.104 54.840 0.098 0.000 0.745 180 L CB -0.512 41.585 42.059 0.064 0.000 0.894 180 L HN 0.161 nan 8.230 nan 0.000 0.432 181 A N -0.073 122.781 122.820 0.057 0.000 1.902 181 A HA -0.251 4.059 4.320 -0.017 0.000 0.217 181 A C 2.418 180.073 177.584 0.119 0.000 1.181 181 A CA 1.849 53.928 52.037 0.070 0.000 0.623 181 A CB -0.559 18.462 19.000 0.036 0.000 0.818 181 A HN 0.334 nan 8.150 nan 0.000 0.443 182 R N -1.043 119.505 120.500 0.080 0.000 2.066 182 R HA -0.148 4.182 4.340 -0.017 0.000 0.232 182 R C 2.398 178.787 176.300 0.149 0.000 1.131 182 R CA 1.708 57.859 56.100 0.085 0.000 0.955 182 R CB -0.213 30.104 30.300 0.028 0.000 0.851 182 R HN 0.356 nan 8.270 nan 0.000 0.432 183 R N 0.033 120.597 120.500 0.107 0.000 2.120 183 R HA -0.025 4.305 4.340 -0.017 0.000 0.234 183 R C 2.008 178.418 176.300 0.183 0.000 1.123 183 R CA 1.823 57.973 56.100 0.083 0.000 0.975 183 R CB -0.991 29.270 30.300 -0.065 0.000 0.866 183 R HN 0.423 nan 8.270 nan 0.000 0.446 184 G N -0.285 108.649 108.800 0.223 0.000 2.402 184 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.216 184 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.216 184 G C 1.320 176.380 174.900 0.267 0.000 1.162 184 G CA 0.590 45.826 45.100 0.226 0.000 0.777 184 G HN 0.448 nan 8.290 nan 0.000 0.539 185 W N 1.422 122.779 121.300 0.095 0.000 2.355 185 W HA -0.034 4.615 4.660 -0.018 0.000 0.309 185 W C 2.013 178.595 176.519 0.106 0.000 1.206 185 W CA 1.552 58.951 57.345 0.090 0.000 1.284 185 W CB -0.037 29.461 29.460 0.064 0.000 1.145 185 W HN 0.195 nan 8.180 nan 0.000 0.502 186 E N 0.066 120.501 120.200 0.392 0.000 2.106 186 E HA -0.196 4.143 4.350 -0.017 0.000 0.192 186 E C 1.929 178.615 176.600 0.144 0.000 0.984 186 E CA 1.082 57.632 56.400 0.250 0.000 0.806 186 E CB -1.210 28.608 29.700 0.196 0.000 0.750 186 E HN 0.296 nan 8.360 nan 0.000 0.458 187 F N 1.167 121.140 119.950 0.038 0.000 2.161 187 F HA -0.161 4.356 4.527 -0.016 0.000 0.300 187 F C 2.181 177.984 175.800 0.005 0.000 1.089 187 F CA 1.834 59.848 58.000 0.023 0.000 1.282 187 F CB -0.342 38.698 39.000 0.067 0.000 1.010 187 F HN 0.060 nan 8.300 nan 0.000 0.485 188 G N -0.972 107.908 108.800 0.133 0.000 2.394 188 G HA2 -0.198 3.751 3.960 -0.017 0.000 0.214 188 G HA3 -0.198 3.751 3.960 -0.017 0.000 0.214 188 G C 1.449 176.284 174.900 -0.109 0.000 1.176 188 G CA 0.378 45.468 45.100 -0.016 0.000 0.786 188 G HN 0.256 nan 8.290 nan 0.000 0.533 189 Q N 0.960 120.679 119.800 -0.135 0.000 2.226 189 Q HA -0.040 4.289 4.340 -0.017 0.000 0.204 189 Q C 2.846 178.805 176.000 -0.069 0.000 0.975 189 Q CA 1.014 56.764 55.803 -0.087 0.000 0.866 189 Q CB -0.466 28.270 28.738 -0.003 0.000 0.915 189 Q HN 0.418 nan 8.270 nan 0.000 0.440 190 S N 0.616 116.247 115.700 -0.115 0.000 2.383 190 S HA -0.125 4.335 4.470 -0.017 0.000 0.229 190 S C 1.748 176.242 174.600 -0.177 0.000 1.030 190 S CA 0.835 58.927 58.200 -0.180 0.000 1.002 190 S CB 0.024 63.038 63.200 -0.311 0.000 0.829 190 S HN 0.306 nan 8.310 nan 0.000 0.467 191 R N 0.834 121.247 120.500 -0.145 0.000 2.120 191 R HA 0.021 4.351 4.340 -0.017 0.000 0.234 191 R C 2.166 178.454 176.300 -0.019 0.000 1.123 191 R CA 0.744 56.795 56.100 -0.081 0.000 0.975 191 R CB -1.356 28.964 30.300 0.034 0.000 0.866 191 R HN 0.371 nan 8.270 nan 0.000 0.446 192 V N 1.214 121.123 119.914 -0.009 0.000 2.323 192 V HA -0.143 3.967 4.120 -0.017 0.000 0.244 192 V C 2.389 178.483 176.094 0.001 0.000 1.041 192 V CA 1.404 63.716 62.300 0.021 0.000 1.025 192 V CB -0.369 31.466 31.823 0.020 0.000 0.656 192 V HN 0.134 nan 8.190 nan 0.000 0.451 193 I N -0.372 120.188 120.570 -0.017 0.000 2.361 193 I HA -0.276 3.884 4.170 -0.017 0.000 0.251 193 I C 2.543 178.666 176.117 0.011 0.000 1.133 193 I CA 1.431 62.735 61.300 0.007 0.000 1.413 193 I CB -0.441 37.566 38.000 0.012 0.000 1.073 193 I HN 0.420 nan 8.210 nan 0.000 0.424 194 c N 0.969 119.514 118.600 -0.092 0.000 2.456 194 c HA 0.101 4.661 4.570 -0.017 0.000 0.279 194 c C 2.104 176.189 174.090 -0.008 0.000 1.427 194 c CA 0.909 57.153 56.329 -0.141 0.000 1.778 194 c CB -1.606 40.750 42.510 -0.256 0.000 1.842 194 c HN 0.800 nan 8.230 nan 0.000 0.531 195 G N -0.646 108.177 108.800 0.038 0.000 2.157 195 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.248 195 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.248 195 G C 0.960 175.938 174.900 0.131 0.000 0.979 195 G CA 0.518 45.733 45.100 0.193 0.000 0.650 195 G HN 1.031 nan 8.290 nan 0.000 0.529 196 A N -0.835 121.959 122.820 -0.044 0.000 2.072 196 A HA 0.459 4.769 4.320 -0.017 0.000 0.216 196 A C 0.977 178.361 177.584 -0.333 0.000 1.156 196 A CA 1.317 53.272 52.037 -0.138 0.000 0.701 196 A CB 0.027 18.856 19.000 -0.286 0.000 0.816 196 A HN 0.597 nan 8.150 nan 0.000 0.458 197 H N -3.412 115.604 119.070 -0.090 0.000 2.946 197 H HA 0.351 4.897 4.556 -0.017 0.000 0.365 197 H C -1.428 173.818 175.328 -0.137 0.000 1.197 197 H CA -1.152 54.831 56.048 -0.109 0.000 1.131 197 H CB 0.842 30.594 29.762 -0.017 0.000 1.849 197 H HN 0.401 nan 8.280 nan 0.000 0.555 198 W N 1.061 122.515 121.300 0.257 0.000 2.303 198 W HA 0.111 4.760 4.660 -0.018 0.000 0.334 198 W C 1.756 178.321 176.519 0.077 0.000 1.197 198 W CA -0.294 57.137 57.345 0.144 0.000 1.262 198 W CB 0.854 30.402 29.460 0.148 0.000 1.153 198 W HN 0.637 nan 8.180 nan 0.000 0.596 199 Q N 1.477 121.409 119.800 0.221 0.000 2.112 199 Q HA -0.255 4.075 4.340 -0.017 0.000 0.206 199 Q C 2.154 178.210 176.000 0.093 0.000 0.987 199 Q CA 2.911 58.737 55.803 0.038 0.000 0.858 199 Q CB -0.510 28.088 28.738 -0.234 0.000 0.905 199 Q HN 0.536 nan 8.270 nan 0.000 0.420 200 S N -0.505 115.290 115.700 0.157 0.000 2.442 200 S HA -0.151 4.309 4.470 -0.017 0.000 0.236 200 S C 1.274 176.042 174.600 0.281 0.000 1.007 200 S CA 1.226 59.544 58.200 0.198 0.000 0.965 200 S CB -0.318 62.980 63.200 0.162 0.000 0.773 200 S HN 0.406 nan 8.310 nan 0.000 0.504 201 D N 1.392 121.973 120.400 0.301 0.000 2.183 201 D HA 0.035 4.665 4.640 -0.017 0.000 0.203 201 D C 2.076 178.337 176.300 -0.064 0.000 0.969 201 D CA 0.787 54.902 54.000 0.192 0.000 0.842 201 D CB -0.286 40.632 40.800 0.197 0.000 0.957 201 D HN 0.378 nan 8.370 nan 0.000 0.484 202 V N 1.755 121.639 119.914 -0.050 0.000 2.379 202 V HA -0.164 3.945 4.120 -0.017 0.000 0.245 202 V C 1.884 177.915 176.094 -0.105 0.000 1.044 202 V CA 1.465 63.692 62.300 -0.122 0.000 1.036 202 V CB -0.341 31.407 31.823 -0.125 0.000 0.664 202 V HN 0.034 nan 8.190 nan 0.000 0.453 203 D N 0.958 121.333 120.400 -0.043 0.000 2.123 203 D HA -0.156 4.474 4.640 -0.017 0.000 0.196 203 D C 2.194 178.507 176.300 0.022 0.000 0.992 203 D CA 1.779 55.772 54.000 -0.012 0.000 0.833 203 D CB -0.283 40.557 40.800 0.066 0.000 0.954 203 D HN 0.458 nan 8.370 nan 0.000 0.455 204 A N 0.754 123.581 122.820 0.012 0.000 1.968 204 A HA 0.054 4.364 4.320 -0.017 0.000 0.217 204 A C 2.370 179.942 177.584 -0.020 0.000 1.169 204 A CA 1.773 53.797 52.037 -0.022 0.000 0.638 204 A CB -0.872 17.988 19.000 -0.235 0.000 0.812 204 A HN 0.298 nan 8.150 nan 0.000 0.446 205 G N -0.384 108.368 108.800 -0.081 0.000 2.422 205 G HA2 -0.196 3.754 3.960 -0.017 0.000 0.218 205 G HA3 -0.196 3.754 3.960 -0.017 0.000 0.218 205 G C 1.731 176.638 174.900 0.013 0.000 1.140 205 G CA 0.728 45.794 45.100 -0.057 0.000 0.775 205 G HN 0.550 nan 8.290 nan 0.000 0.545 206 R N -1.065 119.442 120.500 0.013 0.000 2.081 206 R HA -0.093 4.236 4.340 -0.017 0.000 0.235 206 R C 2.275 178.644 176.300 0.115 0.000 1.131 206 R CA 1.264 57.387 56.100 0.038 0.000 0.960 206 R CB -0.538 29.768 30.300 0.010 0.000 0.856 206 R HN 0.470 nan 8.270 nan 0.000 0.436 207 Y N 1.268 121.592 120.300 0.040 0.000 2.293 207 Y HA -0.162 4.379 4.550 -0.015 0.000 0.291 207 Y C 2.134 178.096 175.900 0.104 0.000 1.137 207 Y CA 0.927 59.072 58.100 0.076 0.000 1.202 207 Y CB -0.011 38.517 38.460 0.113 0.000 0.990 207 Y HN -0.241 nan 8.280 nan 0.000 0.537 208 V N -0.530 119.506 119.914 0.203 0.000 2.427 208 V HA -0.241 3.869 4.120 -0.017 0.000 0.248 208 V C 2.548 178.680 176.094 0.063 0.000 1.051 208 V CA 1.839 64.253 62.300 0.189 0.000 1.048 208 V CB -1.455 30.468 31.823 0.167 0.000 0.666 208 V HN 0.575 nan 8.190 nan 0.000 0.456 209 G N -0.362 108.458 108.800 0.033 0.000 2.402 209 G HA2 -0.164 3.785 3.960 -0.017 0.000 0.216 209 G HA3 -0.164 3.785 3.960 -0.017 0.000 0.216 209 G C 1.759 176.655 174.900 -0.007 0.000 1.162 209 G CA 0.984 46.091 45.100 0.012 0.000 0.777 209 G HN 0.591 nan 8.290 nan 0.000 0.539 210 A N 0.172 122.956 122.820 -0.060 0.000 1.898 210 A HA 0.101 4.411 4.320 -0.017 0.000 0.216 210 A C 2.589 180.119 177.584 -0.090 0.000 1.181 210 A CA 1.725 53.726 52.037 -0.059 0.000 0.620 210 A CB -0.639 18.280 19.000 -0.135 0.000 0.819 210 A HN 0.236 nan 8.150 nan 0.000 0.442 211 V N 0.171 119.928 119.914 -0.261 0.000 2.343 211 V HA -0.240 3.870 4.120 -0.017 0.000 0.247 211 V C 2.617 178.625 176.094 -0.143 0.000 1.051 211 V CA 2.460 64.574 62.300 -0.310 0.000 1.036 211 V CB -0.639 30.873 31.823 -0.517 0.000 0.654 211 V HN 0.757 nan 8.190 nan 0.000 0.451 212 E N 0.038 120.215 120.200 -0.039 0.000 2.106 212 E HA -0.217 4.123 4.350 -0.017 0.000 0.192 212 E C 1.887 178.472 176.600 -0.026 0.000 0.984 212 E CA 1.243 57.647 56.400 0.006 0.000 0.806 212 E CB -0.439 29.313 29.700 0.087 0.000 0.750 212 E HN 0.497 nan 8.360 nan 0.000 0.458 213 F N 0.891 120.744 119.950 -0.161 0.000 2.095 213 F HA -0.101 4.422 4.527 -0.008 0.000 0.298 213 F C 2.043 177.708 175.800 -0.226 0.000 1.104 213 F CA 1.752 59.629 58.000 -0.205 0.000 1.232 213 F CB -0.875 38.038 39.000 -0.145 0.000 0.987 213 F HN 0.115 nan 8.300 nan 0.000 0.475 214 A N 0.249 122.912 122.820 -0.262 0.000 1.933 214 A HA -0.193 4.117 4.320 -0.017 0.000 0.218 214 A C 2.215 179.603 177.584 -0.328 0.000 1.175 214 A CA 1.742 53.572 52.037 -0.344 0.000 0.628 214 A CB -0.737 18.140 19.000 -0.204 0.000 0.814 214 A HN 0.384 nan 8.150 nan 0.000 0.444 215 R N 0.219 120.559 120.500 -0.265 0.000 2.075 215 R HA 0.026 4.355 4.340 -0.017 0.000 0.232 215 R C 1.788 177.915 176.300 -0.288 0.000 1.126 215 R CA 1.559 57.514 56.100 -0.242 0.000 0.963 215 R CB -1.001 29.172 30.300 -0.212 0.000 0.858 215 R HN 0.498 nan 8.270 nan 0.000 0.435 216 L N 0.525 121.506 121.223 -0.404 0.000 2.131 216 L HA -0.184 4.145 4.340 -0.017 0.000 0.210 216 L C 2.244 178.784 176.870 -0.551 0.000 1.092 216 L CA 1.106 55.577 54.840 -0.616 0.000 0.759 216 L CB -0.477 40.857 42.059 -1.209 0.000 0.903 216 L HN 0.253 nan 8.230 nan 0.000 0.435 217 Q N -0.495 119.009 119.800 -0.493 0.000 2.234 217 Q HA -0.186 4.144 4.340 -0.017 0.000 0.206 217 Q C 2.113 178.044 176.000 -0.115 0.000 0.980 217 Q CA 1.967 57.625 55.803 -0.242 0.000 0.869 217 Q CB -0.690 27.857 28.738 -0.318 0.000 0.912 217 Q HN 0.627 nan 8.270 nan 0.000 0.436 218 T N -2.903 111.566 114.554 -0.142 0.000 3.144 218 T HA 0.275 4.615 4.350 -0.017 0.000 0.249 218 T C 0.774 175.447 174.700 -0.046 0.000 1.089 218 T CA -0.149 61.899 62.100 -0.087 0.000 0.989 218 T CB -0.112 68.696 68.868 -0.100 0.000 0.992 218 T HN 0.009 nan 8.240 nan 0.000 0.540 219 I N 2.085 122.640 120.570 -0.024 0.000 2.330 219 I HA 0.319 4.479 4.170 -0.017 0.000 0.289 219 I C -1.756 174.391 176.117 0.050 0.000 1.001 219 I CA -2.910 58.406 61.300 0.028 0.000 1.193 219 I CB 2.313 40.350 38.000 0.061 0.000 1.345 219 I HN -0.134 nan 8.210 nan 0.000 0.461 220 P HA -0.241 nan 4.420 nan 0.000 0.215 220 P C 1.537 178.852 177.300 0.025 0.000 1.157 220 P CA 1.453 64.568 63.100 0.025 0.000 0.874 220 P CB 0.278 31.995 31.700 0.028 0.000 0.790 221 A N -1.342 121.526 122.820 0.080 0.000 1.948 221 A HA -0.238 4.072 4.320 -0.017 0.000 0.220 221 A C 2.124 179.709 177.584 0.002 0.000 1.177 221 A CA 1.666 53.785 52.037 0.137 0.000 0.636 221 A CB -1.828 17.353 19.000 0.302 0.000 0.815 221 A HN 0.197 nan 8.150 nan 0.000 0.449 222 F N 0.308 120.015 119.950 -0.404 0.000 2.128 222 F HA -0.132 4.381 4.527 -0.022 0.000 0.295 222 F C 2.426 177.981 175.800 -0.409 0.000 1.100 222 F CA 1.940 59.405 58.000 -0.892 0.000 1.260 222 F CB -0.252 38.249 39.000 -0.832 0.000 1.009 222 F HN 0.175 nan 8.300 nan 0.000 0.476 223 Q N 0.983 120.591 119.800 -0.319 0.000 2.124 223 Q HA -0.198 4.132 4.340 -0.017 0.000 0.202 223 Q C 2.157 177.993 176.000 -0.272 0.000 0.977 223 Q CA 1.747 57.364 55.803 -0.310 0.000 0.850 223 Q CB -0.449 28.226 28.738 -0.104 0.000 0.901 223 Q HN 0.517 nan 8.270 nan 0.000 0.429 224 K N 0.005 120.301 120.400 -0.172 0.000 2.097 224 K HA -0.068 4.241 4.320 -0.017 0.000 0.205 224 K C 2.318 178.851 176.600 -0.111 0.000 1.050 224 K CA 1.236 57.464 56.287 -0.098 0.000 0.938 224 K CB -0.162 32.322 32.500 -0.026 0.000 0.718 224 K HN 0.010 nan 8.250 nan 0.000 0.442 225 S N 1.162 116.775 115.700 -0.146 0.000 2.357 225 S HA -0.097 4.363 4.470 -0.017 0.000 0.221 225 S C 1.946 176.432 174.600 -0.190 0.000 1.031 225 S CA 0.682 58.834 58.200 -0.080 0.000 0.982 225 S CB -0.192 63.071 63.200 0.105 0.000 0.853 225 S HN 0.226 nan 8.310 nan 0.000 0.458 226 L N 2.213 123.172 121.223 -0.440 0.000 2.012 226 L HA 0.006 4.336 4.340 -0.017 0.000 0.210 226 L C 2.489 179.238 176.870 -0.202 0.000 1.073 226 L CA 2.251 56.850 54.840 -0.403 0.000 0.748 226 L CB -1.302 40.371 42.059 -0.643 0.000 0.891 226 L HN 0.337 nan 8.230 nan 0.000 0.431 227 A N -0.585 122.128 122.820 -0.178 0.000 1.892 227 A HA -0.291 4.019 4.320 -0.017 0.000 0.218 227 A C 2.349 179.895 177.584 -0.064 0.000 1.188 227 A CA 2.346 54.323 52.037 -0.101 0.000 0.631 227 A CB -0.579 18.371 19.000 -0.084 0.000 0.822 227 A HN 0.563 nan 8.150 nan 0.000 0.447 228 K N -0.774 119.592 120.400 -0.056 0.000 2.103 228 K HA 0.025 4.335 4.320 -0.017 0.000 0.204 228 K C 1.815 178.405 176.600 -0.015 0.000 1.052 228 K CA 1.073 57.345 56.287 -0.024 0.000 0.945 228 K CB -0.267 32.229 32.500 -0.007 0.000 0.722 228 K HN 0.270 nan 8.250 nan 0.000 0.443 229 V N 1.503 121.400 119.914 -0.027 0.000 2.407 229 V HA -0.248 3.861 4.120 -0.017 0.000 0.248 229 V C 2.403 178.491 176.094 -0.010 0.000 1.055 229 V CA 1.643 63.938 62.300 -0.009 0.000 1.049 229 V CB -0.422 31.389 31.823 -0.019 0.000 0.662 229 V HN 0.301 nan 8.190 nan 0.000 0.455 230 R N -0.120 120.363 120.500 -0.028 0.000 2.081 230 R HA -0.226 4.103 4.340 -0.017 0.000 0.235 230 R C 2.404 178.699 176.300 -0.007 0.000 1.131 230 R CA 2.118 58.207 56.100 -0.018 0.000 0.960 230 R CB -0.274 30.010 30.300 -0.028 0.000 0.856 230 R HN 0.667 nan 8.270 nan 0.000 0.436 231 E N 0.358 120.552 120.200 -0.010 0.000 2.051 231 E HA -0.225 4.115 4.350 -0.017 0.000 0.192 231 E C 1.623 178.226 176.600 0.004 0.000 0.991 231 E CA 1.615 58.013 56.400 -0.004 0.000 0.799 231 E CB 0.065 29.762 29.700 -0.006 0.000 0.748 231 E HN 0.476 nan 8.360 nan 0.000 0.449 232 E N 0.386 120.592 120.200 0.009 0.000 2.051 232 E HA -0.173 4.167 4.350 -0.017 0.000 0.192 232 E C 2.198 178.812 176.600 0.022 0.000 0.991 232 E CA 1.051 57.462 56.400 0.018 0.000 0.799 232 E CB -0.127 29.591 29.700 0.030 0.000 0.748 232 E HN 0.359 nan 8.360 nan 0.000 0.449 233 L N 1.071 122.308 121.223 0.023 0.000 2.610 233 L HA -0.005 4.325 4.340 -0.017 0.000 0.232 233 L C 1.426 178.308 176.870 0.020 0.000 1.149 233 L CA 0.237 55.092 54.840 0.026 0.000 0.872 233 L CB -0.177 41.898 42.059 0.027 0.000 0.992 233 L HN 0.101 nan 8.230 nan 0.000 0.447 234 N N -1.098 117.610 118.700 0.014 0.000 2.184 234 N HA 0.001 4.731 4.740 -0.017 0.000 0.206 234 N C 0.088 175.604 175.510 0.010 0.000 1.151 234 N CA 0.107 53.163 53.050 0.011 0.000 0.878 234 N CB 0.604 39.096 38.487 0.007 0.000 1.014 234 N HN 0.191 nan 8.380 nan 0.000 0.512 235 D N 1.845 122.251 120.400 0.011 0.000 2.343 235 D HA 0.019 4.648 4.640 -0.017 0.000 0.255 235 D C 1.073 177.379 176.300 0.009 0.000 1.187 235 D CA -0.053 53.952 54.000 0.008 0.000 0.875 235 D CB 1.057 41.862 40.800 0.008 0.000 1.136 235 D HN -0.164 nan 8.370 nan 0.000 0.469 236 K N 3.282 123.686 120.400 0.007 0.000 2.127 236 K HA -0.177 4.133 4.320 -0.017 0.000 0.208 236 K C 1.136 177.740 176.600 0.008 0.000 1.047 236 K CA 0.938 57.230 56.287 0.007 0.000 0.927 236 K CB -0.222 32.282 32.500 0.005 0.000 0.716 236 K HN 0.538 nan 8.250 nan 0.000 0.450 237 N N 1.263 119.967 118.700 0.006 0.000 2.609 237 N HA -0.071 4.659 4.740 -0.017 0.000 0.190 237 N C 0.515 176.029 175.510 0.008 0.000 1.157 237 N CA 0.511 53.565 53.050 0.005 0.000 0.918 237 N CB 0.056 38.545 38.487 0.002 0.000 0.978 237 N HN 0.264 nan 8.380 nan 0.000 0.448 238 N N -0.069 118.639 118.700 0.012 0.000 2.143 238 N HA 0.162 4.892 4.740 -0.017 0.000 0.222 238 N C 0.277 175.800 175.510 0.023 0.000 1.264 238 N CA -0.094 52.967 53.050 0.018 0.000 0.897 238 N CB 1.263 39.763 38.487 0.022 0.000 1.092 238 N HN 0.125 nan 8.380 nan 0.000 0.516 239 L N 1.087 122.321 121.223 0.019 0.000 2.479 239 L HA 0.203 4.533 4.340 -0.017 0.000 0.270 239 L C 0.395 177.278 176.870 0.021 0.000 1.236 239 L CA 0.425 55.277 54.840 0.020 0.000 0.823 239 L CB 0.418 42.486 42.059 0.015 0.000 1.098 239 L HN -0.113 nan 8.230 nan 0.000 0.500 240 L N -0.433 120.804 121.223 0.022 0.000 2.301 240 L HA 0.469 4.799 4.340 -0.017 0.000 0.249 240 L C -0.311 176.570 176.870 0.018 0.000 1.069 240 L CA -0.506 54.347 54.840 0.021 0.000 0.865 240 L CB 2.548 44.624 42.059 0.027 0.000 1.467 240 L HN 0.609 nan 8.230 nan 0.000 0.419 241 S N 0.000 115.709 115.700 0.016 0.000 2.498 241 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 241 S CA 0.000 58.207 58.200 0.012 0.000 1.107 241 S CB 0.000 63.206 63.200 0.010 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517