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 3lon_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.089 176.094 -0.009 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 E N 1.329 121.525 120.200 -0.007 0.000 2.227 30 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 30 E C -0.081 176.516 176.600 -0.005 0.000 0.907 30 E CA -0.628 55.767 56.400 -0.008 0.000 0.786 30 E CB 2.663 32.359 29.700 -0.006 0.000 1.191 30 E HN 0.920 nan 8.360 nan 0.000 0.411 31 G N 1.150 109.946 108.800 -0.006 0.000 2.416 31 G HA2 0.250 4.210 3.960 -0.000 0.000 0.329 31 G HA3 0.250 4.210 3.960 -0.000 0.000 0.329 31 G C -0.035 174.869 174.900 0.007 0.000 1.173 31 G CA -0.370 44.728 45.100 -0.002 0.000 0.929 31 G HN 0.454 nan 8.290 nan 0.000 0.475 32 E N 0.029 120.239 120.200 0.016 0.000 2.250 32 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 32 E C 0.685 177.312 176.600 0.045 0.000 0.986 32 E CA 0.376 56.795 56.400 0.032 0.000 0.849 32 E CB 0.604 30.325 29.700 0.035 0.000 0.797 32 E HN 0.231 nan 8.360 nan 0.000 0.482 33 V N 1.868 121.800 119.914 0.032 0.000 2.417 33 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 33 V C -0.679 175.419 176.094 0.006 0.000 1.024 33 V CA -0.849 61.472 62.300 0.035 0.000 0.861 33 V CB 1.559 33.402 31.823 0.033 0.000 0.985 33 V HN 0.009 nan 8.190 nan 0.000 0.436 34 Q N 3.858 123.658 119.800 0.000 0.000 2.293 34 Q HA 0.604 4.944 4.340 -0.000 0.000 0.261 34 Q C -0.664 175.290 176.000 -0.078 0.000 0.960 34 Q CA -0.173 55.603 55.803 -0.044 0.000 0.882 34 Q CB 2.174 30.877 28.738 -0.059 0.000 1.275 34 Q HN 0.663 nan 8.270 nan 0.000 0.445 35 I N 3.340 123.851 120.570 -0.100 0.000 2.301 35 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 35 I C -0.158 175.843 176.117 -0.193 0.000 1.046 35 I CA -0.823 60.398 61.300 -0.132 0.000 1.282 35 I CB 0.278 38.214 38.000 -0.107 0.000 1.409 35 I HN 0.362 nan 8.210 nan 0.000 0.484 36 V N 2.450 122.173 119.914 -0.318 0.000 2.994 36 V HA 0.797 4.917 4.120 -0.000 0.000 0.318 36 V C -0.123 175.692 176.094 -0.466 0.000 1.085 36 V CA -0.302 61.745 62.300 -0.422 0.000 0.998 36 V CB 1.997 33.488 31.823 -0.553 0.000 1.063 36 V HN 0.652 nan 8.190 nan 0.000 0.447 37 S N 0.881 116.397 115.700 -0.308 0.000 2.556 37 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 37 S C -0.245 174.341 174.600 -0.023 0.000 1.135 37 S CA -0.244 57.878 58.200 -0.129 0.000 0.858 37 S CB 2.126 65.287 63.200 -0.065 0.000 1.114 37 S HN 1.348 nan 8.310 nan 0.000 0.468 38 T N -1.331 113.286 114.554 0.105 0.000 2.807 38 T HA 0.789 5.139 4.350 -0.000 0.000 0.277 38 T C 1.195 175.939 174.700 0.072 0.000 1.006 38 T CA -0.249 61.916 62.100 0.108 0.000 1.006 38 T CB 0.939 69.916 68.868 0.182 0.000 1.274 38 T HN 0.570 nan 8.240 nan 0.000 0.569 39 A N 0.201 123.053 122.820 0.054 0.000 2.015 39 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 39 A C 2.191 179.803 177.584 0.047 0.000 1.163 39 A CA 1.877 53.937 52.037 0.038 0.000 0.646 39 A CB -1.555 17.462 19.000 0.027 0.000 0.806 39 A HN 0.886 nan 8.150 nan 0.000 0.448 40 T N -0.192 114.399 114.554 0.061 0.000 2.852 40 T HA 0.087 4.437 4.350 -0.000 0.000 0.256 40 T C 1.027 175.774 174.700 0.079 0.000 1.038 40 T CA 1.157 63.292 62.100 0.058 0.000 1.141 40 T CB -0.121 68.776 68.868 0.048 0.000 0.869 40 T HN 0.825 nan 8.240 nan 0.000 0.439 41 Q N -0.000 119.876 119.800 0.128 0.000 2.943 41 Q HA 0.632 4.972 4.340 -0.000 0.000 0.328 41 Q C -1.745 174.402 176.000 0.245 0.000 0.934 41 Q CA -1.047 54.857 55.803 0.170 0.000 0.782 41 Q CB 1.457 30.292 28.738 0.162 0.000 1.470 41 Q HN 0.019 nan 8.270 nan 0.000 0.503 42 T N 0.983 115.701 114.554 0.274 0.000 2.912 42 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 42 T C -1.117 173.796 174.700 0.355 0.000 1.052 42 T CA -0.482 61.735 62.100 0.196 0.000 0.996 42 T CB 0.804 69.708 68.868 0.061 0.000 1.070 42 T HN 0.575 nan 8.240 nan 0.000 0.465 43 F N 0.038 119.996 119.950 0.012 0.000 3.523 43 F HA 0.842 5.369 4.527 -0.000 0.000 0.328 43 F C -2.196 173.618 175.800 0.023 0.000 1.181 43 F CA -1.639 56.372 58.000 0.019 0.000 0.901 43 F CB 0.610 39.617 39.000 0.012 0.000 1.586 43 F HN 0.419 nan 8.300 nan 0.000 0.520 44 L N 0.779 122.076 121.223 0.124 0.000 2.283 44 L HA 0.968 5.308 4.340 -0.000 0.000 0.259 44 L C -0.741 176.195 176.870 0.110 0.000 1.027 44 L CA -1.265 53.595 54.840 0.033 0.000 0.828 44 L CB 1.910 44.031 42.059 0.103 0.000 1.380 44 L HN 1.001 nan 8.230 nan 0.000 0.425 45 A N -0.015 122.860 122.820 0.092 0.000 2.539 45 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 45 A C -1.035 176.649 177.584 0.166 0.000 1.073 45 A CA -0.426 51.723 52.037 0.188 0.000 0.700 45 A CB 2.013 21.134 19.000 0.202 0.000 1.296 45 A HN 0.566 nan 8.150 nan 0.000 0.405 46 T N 0.732 115.422 114.554 0.228 0.000 2.881 46 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 46 T C -0.808 174.053 174.700 0.267 0.000 1.000 46 T CA -0.233 61.992 62.100 0.207 0.000 0.978 46 T CB 0.980 69.968 68.868 0.200 0.000 0.997 46 T HN 0.706 nan 8.240 nan 0.000 0.443 47 C N 4.243 123.656 119.300 0.188 0.000 2.303 47 C HA 0.636 5.096 4.460 -0.000 0.000 0.341 47 C C 0.106 175.230 174.990 0.224 0.000 1.244 47 C CA -0.673 58.452 59.018 0.178 0.000 1.765 47 C CB -1.739 26.054 27.740 0.089 0.000 2.379 47 C HN 0.712 nan 8.230 nan 0.000 0.530 48 I N 3.717 124.508 120.570 0.368 0.000 2.512 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 48 I C 0.121 176.464 176.117 0.377 0.000 1.069 48 I CA -0.313 61.187 61.300 0.333 0.000 1.056 48 I CB 1.255 39.434 38.000 0.298 0.000 1.229 48 I HN 0.788 nan 8.210 nan 0.000 0.429 49 N N 4.344 123.166 118.700 0.204 0.000 2.740 49 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 49 N C 0.913 176.513 175.510 0.149 0.000 1.062 49 N CA 0.517 53.670 53.050 0.171 0.000 0.704 49 N CB -0.590 38.018 38.487 0.201 0.000 0.968 49 N HN 1.212 nan 8.380 nan 0.000 0.547 50 G N -1.988 106.872 108.800 0.100 0.000 2.168 50 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 50 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 50 G C 0.059 174.960 174.900 0.003 0.000 0.977 50 G CA 0.519 45.649 45.100 0.051 0.000 0.659 50 G HN 0.432 nan 8.290 nan 0.000 0.533 51 V N -0.123 119.765 119.914 -0.043 0.000 2.628 51 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 51 V C 0.633 176.489 176.094 -0.396 0.000 1.045 51 V CA -0.554 61.544 62.300 -0.338 0.000 0.905 51 V CB 1.904 33.258 31.823 -0.783 0.000 0.997 51 V HN 0.555 nan 8.190 nan 0.000 0.436 52 C N 6.201 125.342 119.300 -0.265 0.000 2.168 52 C HA 0.541 5.001 4.460 -0.000 0.000 0.333 52 C C -0.322 174.669 174.990 0.002 0.000 1.106 52 C CA -0.977 58.038 59.018 -0.006 0.000 1.574 52 C CB -1.589 26.247 27.740 0.161 0.000 2.055 52 C HN 0.802 nan 8.230 nan 0.000 0.473 53 W N 4.123 125.524 121.300 0.168 0.000 2.381 53 W HA 0.614 5.274 4.660 -0.000 0.000 0.329 53 W C 0.744 177.336 176.519 0.122 0.000 1.157 53 W CA -0.129 57.273 57.345 0.096 0.000 1.240 53 W CB 1.140 30.637 29.460 0.061 0.000 1.199 53 W HN 0.615 nan 8.180 nan 0.000 0.579 54 T N -0.182 114.563 114.554 0.319 0.000 2.711 54 T HA 0.435 4.785 4.350 -0.000 0.000 0.302 54 T C -1.318 173.458 174.700 0.126 0.000 1.373 54 T CA -0.804 61.456 62.100 0.266 0.000 1.000 54 T CB 0.493 69.612 68.868 0.418 0.000 1.483 54 T HN 0.435 nan 8.240 nan 0.000 0.499 55 V N 2.630 122.556 119.914 0.019 0.000 2.461 55 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 55 V C 1.143 177.077 176.094 -0.265 0.000 1.047 55 V CA -0.378 61.793 62.300 -0.215 0.000 0.955 55 V CB 0.303 31.750 31.823 -0.626 0.000 0.988 55 V HN 0.930 nan 8.190 nan 0.000 0.471 56 Y N 4.811 124.988 120.300 -0.205 0.000 2.256 56 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 56 Y C 2.421 178.237 175.900 -0.140 0.000 1.155 56 Y CA 2.435 60.455 58.100 -0.134 0.000 1.203 56 Y CB -0.151 38.273 38.460 -0.059 0.000 0.980 56 Y HN 0.917 nan 8.280 nan 0.000 0.530 57 H N -2.517 116.526 119.070 -0.046 0.000 2.563 57 H HA 0.148 4.704 4.556 -0.000 0.000 0.272 57 H C 1.732 176.860 175.328 -0.335 0.000 1.005 57 H CA 0.780 56.746 56.048 -0.136 0.000 1.171 57 H CB -0.147 29.571 29.762 -0.073 0.000 1.351 57 H HN 0.466 nan 8.280 nan 0.000 0.602 58 G N 0.386 108.770 108.800 -0.693 0.000 2.763 58 G HA2 0.178 4.138 3.960 -0.000 0.000 0.205 58 G HA3 0.178 4.138 3.960 -0.000 0.000 0.205 58 G C 1.739 176.291 174.900 -0.581 0.000 1.137 58 G CA 0.450 44.877 45.100 -1.121 0.000 0.839 58 G HN 0.474 nan 8.290 nan 0.000 0.596 59 A N -0.272 122.389 122.820 -0.265 0.000 1.943 59 A HA 0.507 4.827 4.320 -0.000 0.000 0.213 59 A C 1.945 179.447 177.584 -0.137 0.000 1.181 59 A CA 1.692 53.794 52.037 0.108 0.000 0.653 59 A CB -0.776 18.431 19.000 0.346 0.000 0.833 59 A HN 1.807 nan 8.150 nan 0.000 0.451 60 G N -1.049 107.439 108.800 -0.521 0.000 2.514 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 60 G C 0.709 175.285 174.900 -0.540 0.000 1.150 60 G CA 1.282 45.854 45.100 -0.880 0.000 0.959 60 G HN 1.307 nan 8.290 nan 0.000 0.556 61 T N -1.063 113.375 114.554 -0.193 0.000 3.174 61 T HA 0.518 4.868 4.350 -0.000 0.000 0.269 61 T C 0.954 175.692 174.700 0.065 0.000 1.017 61 T CA 0.611 62.713 62.100 0.004 0.000 0.899 61 T CB 0.326 69.242 68.868 0.080 0.000 1.077 61 T HN 0.678 nan 8.240 nan 0.000 0.552 62 R N 1.229 121.779 120.500 0.083 0.000 2.811 62 R HA 0.278 4.618 4.340 -0.000 0.000 0.265 62 R C 0.380 176.876 176.300 0.326 0.000 1.026 62 R CA 0.293 56.494 56.100 0.168 0.000 1.142 62 R CB 0.247 30.653 30.300 0.176 0.000 1.027 62 R HN 0.210 nan 8.270 nan 0.000 0.465 63 T N 1.331 116.020 114.554 0.225 0.000 2.927 63 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 63 T C -0.252 174.434 174.700 -0.023 0.000 0.998 63 T CA -0.722 61.505 62.100 0.212 0.000 1.019 63 T CB 0.640 69.557 68.868 0.081 0.000 1.061 63 T HN 0.418 nan 8.240 nan 0.000 0.518 64 I N 2.351 122.697 120.570 -0.373 0.000 2.460 64 I HA 0.663 4.833 4.170 -0.000 0.000 0.298 64 I C 0.306 176.189 176.117 -0.390 0.000 0.989 64 I CA -0.953 59.914 61.300 -0.721 0.000 1.173 64 I CB 1.363 38.450 38.000 -1.523 0.000 1.338 64 I HN 0.789 nan 8.210 nan 0.000 0.456 65 A N 5.122 127.751 122.820 -0.318 0.000 2.386 65 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 65 A C -0.192 177.277 177.584 -0.191 0.000 1.082 65 A CA 0.226 52.141 52.037 -0.204 0.000 0.789 65 A CB 0.410 19.312 19.000 -0.164 0.000 1.025 65 A HN 0.800 nan 8.150 nan 0.000 0.490 66 S N 0.944 116.564 115.700 -0.134 0.000 2.565 66 S HA 0.615 5.085 4.470 -0.000 0.000 0.269 66 S C -2.685 171.867 174.600 -0.080 0.000 1.153 66 S CA -0.787 57.347 58.200 -0.111 0.000 0.835 66 S CB 1.187 64.322 63.200 -0.108 0.000 1.122 66 S HN 0.253 nan 8.310 nan 0.000 0.462 67 P HA 0.063 nan 4.420 nan 0.000 0.221 67 P C 0.326 177.599 177.300 -0.045 0.000 1.145 67 P CA 1.017 64.086 63.100 -0.053 0.000 0.795 67 P CB 0.027 31.699 31.700 -0.047 0.000 0.775 68 K N -1.005 119.367 120.400 -0.047 0.000 2.399 68 K HA 0.424 4.744 4.320 -0.000 0.000 0.204 68 K C 0.674 177.250 176.600 -0.041 0.000 1.023 68 K CA 0.134 56.397 56.287 -0.039 0.000 1.127 68 K CB 0.545 33.023 32.500 -0.036 0.000 0.856 68 K HN 0.124 nan 8.250 nan 0.000 0.514 69 G N 2.680 111.451 108.800 -0.049 0.000 2.525 69 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 69 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 69 G C -3.125 171.738 174.900 -0.062 0.000 1.290 69 G CA -1.248 43.823 45.100 -0.048 0.000 0.915 69 G HN -0.096 nan 8.290 nan 0.000 0.548 70 P HA 0.444 nan 4.420 nan 0.000 0.271 70 P C 0.039 177.308 177.300 -0.053 0.000 1.216 70 P CA 0.154 63.213 63.100 -0.068 0.000 0.776 70 P CB 1.594 33.267 31.700 -0.044 0.000 0.881 71 V N 3.812 123.683 119.914 -0.070 0.000 2.540 71 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 71 V C 0.096 176.227 176.094 0.062 0.000 1.035 71 V CA -1.209 61.076 62.300 -0.025 0.000 0.873 71 V CB 0.877 32.670 31.823 -0.051 0.000 0.992 71 V HN 0.497 nan 8.190 nan 0.000 0.428 72 I N 3.305 123.931 120.570 0.093 0.000 2.823 72 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 72 I C 0.492 176.751 176.117 0.237 0.000 1.091 72 I CA -0.194 61.203 61.300 0.161 0.000 1.365 72 I CB 0.384 38.427 38.000 0.072 0.000 1.427 72 I HN 0.761 nan 8.210 nan 0.000 0.583 73 Q N 3.356 123.268 119.800 0.187 0.000 2.361 73 Q HA 0.121 4.461 4.340 -0.000 0.000 0.276 73 Q C 0.359 176.272 176.000 -0.144 0.000 1.022 73 Q CA 0.238 55.994 55.803 -0.078 0.000 0.898 73 Q CB 1.098 29.681 28.738 -0.258 0.000 1.246 73 Q HN 0.740 nan 8.270 nan 0.000 0.410 74 M N 1.067 120.494 119.600 -0.287 0.000 2.394 74 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 74 M C -0.594 175.257 176.300 -0.749 0.000 1.098 74 M CA 1.032 55.999 55.300 -0.556 0.000 1.149 74 M CB 0.609 32.740 32.600 -0.781 0.000 1.369 74 M HN 0.516 nan 8.290 nan 0.000 0.450 75 Y N -1.115 119.111 120.300 -0.123 0.000 2.457 75 Y HA 0.425 4.975 4.550 -0.000 0.000 0.343 75 Y C -0.593 175.280 175.900 -0.044 0.000 0.994 75 Y CA -1.404 56.677 58.100 -0.032 0.000 1.031 75 Y CB 1.646 40.154 38.460 0.081 0.000 1.246 75 Y HN -0.262 nan 8.280 nan 0.000 0.449 76 T N 2.747 117.394 114.554 0.155 0.000 2.921 76 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 76 T C -1.223 173.531 174.700 0.089 0.000 1.013 76 T CA -0.945 61.222 62.100 0.112 0.000 0.990 76 T CB 1.128 70.054 68.868 0.097 0.000 1.023 76 T HN 0.516 nan 8.240 nan 0.000 0.447 77 N N 2.901 121.631 118.700 0.050 0.000 2.685 77 N HA 0.164 4.904 4.740 -0.000 0.000 0.252 77 N C 0.784 176.198 175.510 -0.161 0.000 1.261 77 N CA -0.288 52.741 53.050 -0.034 0.000 0.768 77 N CB 0.923 39.416 38.487 0.010 0.000 1.304 77 N HN 0.301 nan 8.380 nan 0.000 0.536 78 V N 1.299 120.986 119.914 -0.378 0.000 2.469 78 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 78 V C 1.880 177.782 176.094 -0.319 0.000 1.064 78 V CA 2.045 63.934 62.300 -0.686 0.000 1.066 78 V CB -0.505 30.857 31.823 -0.769 0.000 0.667 78 V HN 0.588 nan 8.190 nan 0.000 0.461 79 D N 0.052 120.334 120.400 -0.197 0.000 2.104 79 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 79 D C 2.136 178.383 176.300 -0.088 0.000 0.994 79 D CA 1.466 55.394 54.000 -0.120 0.000 0.830 79 D CB -0.046 40.701 40.800 -0.089 0.000 0.959 79 D HN 0.527 nan 8.370 nan 0.000 0.452 80 Q N -0.568 119.186 119.800 -0.077 0.000 2.320 80 Q HA 0.065 4.405 4.340 -0.000 0.000 0.201 80 Q C -0.254 175.732 176.000 -0.023 0.000 0.910 80 Q CA 0.285 56.056 55.803 -0.052 0.000 0.946 80 Q CB 0.773 29.476 28.738 -0.058 0.000 1.062 80 Q HN 0.201 nan 8.270 nan 0.000 0.503 81 D N 0.440 120.829 120.400 -0.018 0.000 2.723 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 81 D C -1.498 174.851 176.300 0.081 0.000 1.138 81 D CA 0.448 54.488 54.000 0.067 0.000 0.676 81 D CB -0.857 40.004 40.800 0.102 0.000 1.069 81 D HN 0.187 nan 8.370 nan 0.000 0.430 82 L N 0.081 121.350 121.223 0.076 0.000 2.386 82 L HA 0.782 5.122 4.340 -0.000 0.000 0.271 82 L C -0.842 176.124 176.870 0.160 0.000 0.993 82 L CA -0.826 54.078 54.840 0.105 0.000 0.819 82 L CB 2.118 44.205 42.059 0.046 0.000 1.294 82 L HN 0.082 nan 8.230 nan 0.000 0.414 83 V N 1.002 121.003 119.914 0.145 0.000 3.049 83 V HA 1.082 5.202 4.120 -0.000 0.000 0.309 83 V C -0.508 175.529 176.094 -0.095 0.000 1.148 83 V CA 0.024 62.316 62.300 -0.014 0.000 0.990 83 V CB 1.474 33.145 31.823 -0.254 0.000 1.039 83 V HN 1.045 nan 8.190 nan 0.000 0.430 84 G N 2.129 110.750 108.800 -0.299 0.000 2.719 84 G HA2 0.674 4.634 3.960 -0.000 0.000 0.298 84 G HA3 0.674 4.634 3.960 -0.000 0.000 0.298 84 G C -1.576 173.025 174.900 -0.498 0.000 1.411 84 G CA -0.595 44.195 45.100 -0.516 0.000 0.991 84 G HN 0.763 nan 8.290 nan 0.000 0.509 85 W N 0.170 121.324 121.300 -0.243 0.000 2.894 85 W HA 0.455 5.115 4.660 -0.000 0.000 0.345 85 W C -2.435 173.946 176.519 -0.229 0.000 1.152 85 W CA -1.956 55.272 57.345 -0.195 0.000 1.089 85 W CB 1.696 31.081 29.460 -0.124 0.000 1.454 85 W HN 0.262 nan 8.180 nan 0.000 0.589 86 P HA 0.108 nan 4.420 nan 0.000 0.271 86 P C -0.302 176.998 177.300 0.000 0.000 1.216 86 P CA 0.192 63.286 63.100 -0.009 0.000 0.771 86 P CB 0.431 32.121 31.700 -0.018 0.000 0.864 87 A N 5.842 128.649 122.820 -0.022 0.000 2.566 87 A HA 0.222 4.542 4.320 -0.000 0.000 0.245 87 A C -1.504 176.062 177.584 -0.030 0.000 1.056 87 A CA -0.477 51.551 52.037 -0.016 0.000 0.757 87 A CB -1.186 17.809 19.000 -0.008 0.000 0.979 87 A HN 0.435 nan 8.150 nan 0.000 0.508 88 P HA 0.141 nan 4.420 nan 0.000 0.275 88 P C -0.591 176.677 177.300 -0.053 0.000 1.266 88 P CA -0.375 62.682 63.100 -0.072 0.000 0.793 88 P CB 0.476 32.112 31.700 -0.108 0.000 1.074 89 Q N -0.951 118.814 119.800 -0.057 0.000 2.373 89 Q HA 0.385 4.724 4.340 -0.000 0.000 0.255 89 Q C 0.983 176.958 176.000 -0.041 0.000 0.980 89 Q CA 0.421 56.197 55.803 -0.044 0.000 0.882 89 Q CB 0.072 28.783 28.738 -0.045 0.000 1.249 89 Q HN 0.873 nan 8.270 nan 0.000 0.438 90 G N 1.053 109.835 108.800 -0.031 0.000 2.136 90 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 90 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 90 G C 0.035 174.922 174.900 -0.022 0.000 0.989 90 G CA 0.333 45.416 45.100 -0.027 0.000 0.682 90 G HN 0.742 nan 8.290 nan 0.000 0.522 91 S N -1.029 114.660 115.700 -0.018 0.000 2.638 91 S HA 0.924 5.394 4.470 -0.000 0.000 0.302 91 S C -0.289 174.311 174.600 -0.001 0.000 1.096 91 S CA -0.083 58.112 58.200 -0.008 0.000 0.953 91 S CB 2.305 65.501 63.200 -0.007 0.000 1.107 91 S HN 1.300 nan 8.310 nan 0.000 0.503 92 R N 0.075 120.580 120.500 0.008 0.000 2.698 92 R HA 0.733 5.073 4.340 -0.000 0.000 0.275 92 R C -1.142 175.171 176.300 0.022 0.000 1.001 92 R CA -0.694 55.413 56.100 0.010 0.000 0.896 92 R CB 1.404 31.707 30.300 0.005 0.000 1.218 92 R HN 0.490 nan 8.270 nan 0.000 0.462 93 S N 1.634 117.349 115.700 0.025 0.000 2.586 93 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 93 S C -0.467 174.144 174.600 0.018 0.000 1.281 93 S CA -0.660 57.564 58.200 0.040 0.000 1.035 93 S CB 0.802 64.033 63.200 0.052 0.000 0.962 93 S HN 0.392 nan 8.310 nan 0.000 0.512 94 L N 2.649 123.891 121.223 0.032 0.000 2.357 94 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 94 L C 0.263 177.103 176.870 -0.050 0.000 1.080 94 L CA 0.276 55.111 54.840 -0.008 0.000 0.803 94 L CB 1.201 43.278 42.059 0.031 0.000 1.174 94 L HN 0.594 nan 8.230 nan 0.000 0.443 95 T N 5.255 119.702 114.554 -0.178 0.000 2.806 95 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 95 T C -2.431 172.168 174.700 -0.169 0.000 0.966 95 T CA -1.034 60.911 62.100 -0.258 0.000 1.060 95 T CB 1.193 69.705 68.868 -0.592 0.000 0.927 95 T HN 0.402 nan 8.240 nan 0.000 0.485 96 P HA 0.149 nan 4.420 nan 0.000 0.269 96 P C -0.136 177.235 177.300 0.118 0.000 1.215 96 P CA -0.614 62.499 63.100 0.021 0.000 0.780 96 P CB 0.428 32.134 31.700 0.011 0.000 0.898 97 C N 2.261 121.631 119.300 0.118 0.000 2.605 97 C HA 0.320 4.780 4.460 -0.000 0.000 0.404 97 C C 1.444 176.489 174.990 0.090 0.000 1.284 97 C CA 0.906 60.005 59.018 0.134 0.000 2.199 97 C CB -0.961 26.819 27.740 0.066 0.000 2.647 97 C HN 0.777 nan 8.230 nan 0.000 0.604 98 T N -0.280 114.320 114.554 0.077 0.000 3.262 98 T HA 0.079 4.429 4.350 -0.000 0.000 0.300 98 T C 0.593 175.303 174.700 0.017 0.000 0.959 98 T CA 0.393 62.522 62.100 0.048 0.000 0.936 98 T CB -0.899 68.007 68.868 0.063 0.000 1.169 98 T HN 0.945 nan 8.240 nan 0.000 0.532 99 C N 0.184 119.483 119.300 -0.001 0.000 3.038 99 C HA 0.732 5.191 4.460 -0.000 0.000 0.279 99 C C 2.191 177.178 174.990 -0.005 0.000 1.276 99 C CA -0.056 58.953 59.018 -0.014 0.000 1.697 99 C CB -1.136 26.578 27.740 -0.043 0.000 2.032 99 C HN 0.867 nan 8.230 nan 0.000 0.636 100 G N 2.022 110.825 108.800 0.004 0.000 2.296 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.282 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.282 100 G C 0.222 175.125 174.900 0.005 0.000 1.014 100 G CA 0.840 45.946 45.100 0.009 0.000 0.812 100 G HN 1.028 nan 8.290 nan 0.000 0.508 101 S N -1.132 114.567 115.700 -0.002 0.000 2.584 101 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 101 S C 1.537 176.131 174.600 -0.010 0.000 1.346 101 S CA 0.625 58.823 58.200 -0.004 0.000 1.018 101 S CB 0.864 64.064 63.200 -0.000 0.000 0.899 101 S HN 0.549 nan 8.310 nan 0.000 0.542 102 S N 1.424 117.113 115.700 -0.018 0.000 2.539 102 S HA 0.194 4.664 4.470 -0.000 0.000 0.221 102 S C -0.546 174.009 174.600 -0.075 0.000 0.987 102 S CA -0.397 57.788 58.200 -0.026 0.000 0.929 102 S CB 0.123 63.317 63.200 -0.011 0.000 0.832 102 S HN 0.713 nan 8.310 nan 0.000 0.492 103 D N 2.554 122.898 120.400 -0.094 0.000 2.479 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.218 103 D C -0.705 175.381 176.300 -0.356 0.000 1.131 103 D CA -0.167 53.710 54.000 -0.204 0.000 0.916 103 D CB 0.847 41.588 40.800 -0.099 0.000 1.022 103 D HN 0.085 nan 8.370 nan 0.000 0.515 104 L N 1.770 122.725 121.223 -0.446 0.000 2.431 104 L HA 0.392 4.732 4.340 -0.000 0.000 0.260 104 L C -0.495 175.902 176.870 -0.789 0.000 1.098 104 L CA -0.688 53.892 54.840 -0.433 0.000 0.800 104 L CB 0.298 42.182 42.059 -0.292 0.000 1.210 104 L HN 0.232 nan 8.230 nan 0.000 0.465 105 Y N 1.241 121.489 120.300 -0.086 0.000 2.332 105 Y HA 0.385 4.935 4.550 -0.000 0.000 0.325 105 Y C -0.473 175.374 175.900 -0.089 0.000 1.054 105 Y CA -0.732 57.328 58.100 -0.067 0.000 1.119 105 Y CB 1.466 39.901 38.460 -0.041 0.000 1.168 105 Y HN 0.252 nan 8.280 nan 0.000 0.439 106 L N 5.144 126.364 121.223 -0.006 0.000 2.292 106 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 106 L C -1.065 175.790 176.870 -0.026 0.000 1.065 106 L CA -0.593 54.197 54.840 -0.082 0.000 0.806 106 L CB 1.109 43.026 42.059 -0.236 0.000 1.175 106 L HN 0.457 nan 8.230 nan 0.000 0.431 107 V N 4.573 124.479 119.914 -0.014 0.000 2.370 107 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 107 V C 0.780 176.868 176.094 -0.009 0.000 1.029 107 V CA -0.548 61.754 62.300 0.003 0.000 0.870 107 V CB 1.554 33.390 31.823 0.021 0.000 0.984 107 V HN 0.940 nan 8.190 nan 0.000 0.451 108 T N 2.169 116.703 114.554 -0.035 0.000 2.824 108 T HA 0.301 4.651 4.350 -0.000 0.000 0.277 108 T C 1.196 175.854 174.700 -0.069 0.000 0.975 108 T CA -0.454 61.616 62.100 -0.051 0.000 0.966 108 T CB 0.791 69.581 68.868 -0.129 0.000 1.054 108 T HN 0.750 nan 8.240 nan 0.000 0.533 109 R N -0.209 120.206 120.500 -0.143 0.000 2.328 109 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 109 R C 0.919 176.993 176.300 -0.377 0.000 1.056 109 R CA 1.035 56.985 56.100 -0.251 0.000 1.016 109 R CB -0.548 29.566 30.300 -0.311 0.000 0.872 109 R HN 0.697 nan 8.270 nan 0.000 0.471 110 H N 0.055 119.089 119.070 -0.060 0.000 2.594 110 H HA 0.349 4.905 4.556 -0.000 0.000 0.279 110 H C 0.817 176.118 175.328 -0.044 0.000 1.042 110 H CA 0.297 56.310 56.048 -0.057 0.000 1.177 110 H CB 1.174 30.882 29.762 -0.090 0.000 1.524 110 H HN 0.386 nan 8.280 nan 0.000 0.537 111 A N 0.910 123.743 122.820 0.021 0.000 2.952 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.252 111 A C -0.203 177.397 177.584 0.027 0.000 1.323 111 A CA 0.778 52.826 52.037 0.018 0.000 0.957 111 A CB -1.783 17.231 19.000 0.023 0.000 1.130 111 A HN 0.333 nan 8.150 nan 0.000 0.799 112 D N -0.157 120.254 120.400 0.018 0.000 2.302 112 D HA 0.458 5.098 4.640 -0.000 0.000 0.248 112 D C 0.170 176.493 176.300 0.038 0.000 1.094 112 D CA 0.221 54.241 54.000 0.033 0.000 0.897 112 D CB 1.528 42.315 40.800 -0.023 0.000 1.200 112 D HN 0.252 nan 8.370 nan 0.000 0.429 113 V N 3.568 123.526 119.914 0.074 0.000 2.398 113 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 113 V C 0.420 176.596 176.094 0.136 0.000 1.026 113 V CA -0.659 61.693 62.300 0.088 0.000 0.868 113 V CB 1.379 33.241 31.823 0.065 0.000 0.982 113 V HN 0.348 nan 8.190 nan 0.000 0.443 114 I N 6.609 127.255 120.570 0.126 0.000 2.410 114 I HA 0.376 4.545 4.170 -0.000 0.000 0.286 114 I C -2.603 173.557 176.117 0.072 0.000 1.009 114 I CA -2.078 59.290 61.300 0.113 0.000 1.111 114 I CB 2.562 40.611 38.000 0.080 0.000 1.262 114 I HN 0.404 nan 8.210 nan 0.000 0.443 115 P HA 0.143 nan 4.420 nan 0.000 0.271 115 P C -0.894 176.307 177.300 -0.165 0.000 1.226 115 P CA -0.032 63.000 63.100 -0.114 0.000 0.765 115 P CB 0.819 32.514 31.700 -0.008 0.000 0.835 116 V N 4.996 124.744 119.914 -0.277 0.000 2.588 116 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 116 V C 0.175 176.159 176.094 -0.184 0.000 1.042 116 V CA -0.757 61.438 62.300 -0.175 0.000 0.877 116 V CB 2.216 33.953 31.823 -0.143 0.000 0.996 116 V HN 0.394 nan 8.190 nan 0.000 0.425 117 R N 3.829 124.270 120.500 -0.099 0.000 2.221 117 R HA 0.360 4.700 4.340 -0.000 0.000 0.327 117 R C -0.011 176.279 176.300 -0.015 0.000 1.033 117 R CA -0.562 55.495 56.100 -0.072 0.000 0.887 117 R CB 0.619 30.892 30.300 -0.045 0.000 1.057 117 R HN 0.744 nan 8.270 nan 0.000 0.455 118 R N 3.464 123.963 120.500 -0.002 0.000 2.449 118 R HA 0.032 4.372 4.340 -0.000 0.000 0.296 118 R C 0.491 176.827 176.300 0.061 0.000 1.047 118 R CA 0.077 56.225 56.100 0.080 0.000 1.018 118 R CB 0.591 30.947 30.300 0.094 0.000 0.962 118 R HN 0.478 nan 8.270 nan 0.000 0.428 119 R N 2.272 122.816 120.500 0.073 0.000 2.279 119 R HA 0.258 4.598 4.340 -0.000 0.000 0.195 119 R C 0.437 176.747 176.300 0.015 0.000 0.905 119 R CA 0.545 56.664 56.100 0.032 0.000 1.044 119 R CB 1.230 31.544 30.300 0.022 0.000 1.056 119 R HN 0.786 nan 8.270 nan 0.000 0.535 120 G N -0.425 108.383 108.800 0.013 0.000 2.608 120 G HA2 0.078 4.038 3.960 -0.000 0.000 0.291 120 G HA3 0.078 4.038 3.960 -0.000 0.000 0.291 120 G C -0.456 174.403 174.900 -0.068 0.000 1.425 120 G CA -0.350 44.731 45.100 -0.031 0.000 0.787 120 G HN -0.137 nan 8.290 nan 0.000 0.484 121 D N -0.242 120.108 120.400 -0.082 0.000 2.218 121 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 121 D C 1.858 177.972 176.300 -0.310 0.000 1.007 121 D CA 2.543 56.482 54.000 -0.101 0.000 0.879 121 D CB 0.166 40.912 40.800 -0.089 0.000 0.918 121 D HN 0.624 nan 8.370 nan 0.000 0.449 122 S N -2.132 113.254 115.700 -0.522 0.000 3.025 122 S HA 0.387 4.857 4.470 -0.000 0.000 0.251 122 S C -0.045 173.962 174.600 -0.988 0.000 0.954 122 S CA -0.899 56.645 58.200 -1.094 0.000 1.092 122 S CB 0.864 63.719 63.200 -0.575 0.000 1.079 122 S HN 0.142 nan 8.310 nan 0.000 0.543 123 R N 0.358 120.495 120.500 -0.604 0.000 2.698 123 R HA 0.804 5.144 4.340 -0.000 0.000 0.275 123 R C -0.709 175.662 176.300 0.118 0.000 1.001 123 R CA 0.184 56.186 56.100 -0.163 0.000 0.896 123 R CB 1.533 31.775 30.300 -0.098 0.000 1.218 123 R HN 0.397 nan 8.270 nan 0.000 0.462 124 G N 0.795 109.711 108.800 0.193 0.000 2.733 124 G HA2 0.456 4.416 3.960 -0.000 0.000 0.297 124 G HA3 0.456 4.416 3.960 -0.000 0.000 0.297 124 G C -1.589 173.365 174.900 0.090 0.000 1.422 124 G CA -0.557 44.645 45.100 0.170 0.000 0.942 124 G HN 0.697 nan 8.290 nan 0.000 0.510 125 S N 1.256 116.981 115.700 0.042 0.000 2.451 125 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 125 S C 0.185 174.784 174.600 -0.002 0.000 1.116 125 S CA -0.839 57.374 58.200 0.022 0.000 1.093 125 S CB 1.404 64.612 63.200 0.013 0.000 1.017 125 S HN 0.596 nan 8.310 nan 0.000 0.482 126 L N 3.550 124.773 121.223 0.001 0.000 2.490 126 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 126 L C 1.431 178.292 176.870 -0.016 0.000 1.201 126 L CA -0.355 54.478 54.840 -0.013 0.000 0.869 126 L CB 0.051 42.111 42.059 0.003 0.000 1.123 126 L HN 0.780 nan 8.230 nan 0.000 0.484 127 L N 1.636 122.843 121.223 -0.027 0.000 2.201 127 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 127 L C 0.502 177.364 176.870 -0.013 0.000 1.105 127 L CA 1.044 55.871 54.840 -0.022 0.000 0.775 127 L CB -0.181 41.862 42.059 -0.027 0.000 0.913 127 L HN 0.612 nan 8.230 nan 0.000 0.440 128 S N -0.690 115.003 115.700 -0.012 0.000 2.746 128 S HA 0.383 4.853 4.470 -0.000 0.000 0.273 128 S C -2.337 172.250 174.600 -0.021 0.000 1.172 128 S CA -0.948 57.241 58.200 -0.018 0.000 1.116 128 S CB 1.806 64.992 63.200 -0.023 0.000 1.057 128 S HN -0.124 nan 8.310 nan 0.000 0.483 129 P HA 0.139 nan 4.420 nan 0.000 0.266 129 P C -0.349 176.933 177.300 -0.030 0.000 1.186 129 P CA -0.018 63.077 63.100 -0.008 0.000 0.767 129 P CB 0.493 32.191 31.700 -0.003 0.000 0.820 130 R N 2.490 122.985 120.500 -0.008 0.000 2.771 130 R HA 0.465 4.805 4.340 -0.000 0.000 0.274 130 R C -2.673 173.644 176.300 0.029 0.000 0.987 130 R CA -2.242 53.834 56.100 -0.040 0.000 0.908 130 R CB 1.443 31.733 30.300 -0.016 0.000 1.213 130 R HN 0.312 nan 8.270 nan 0.000 0.468 131 P HA 0.007 nan 4.420 nan 0.000 0.269 131 P C 0.975 178.348 177.300 0.122 0.000 1.215 131 P CA -0.360 62.776 63.100 0.060 0.000 0.780 131 P CB 0.734 32.462 31.700 0.046 0.000 0.898 132 I N 2.892 123.529 120.570 0.111 0.000 2.248 132 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 132 I C 2.204 178.420 176.117 0.166 0.000 1.107 132 I CA 2.304 63.686 61.300 0.137 0.000 1.373 132 I CB -1.159 36.903 38.000 0.104 0.000 1.055 132 I HN 0.444 nan 8.210 nan 0.000 0.418 133 S N -0.140 115.649 115.700 0.149 0.000 2.380 133 S HA -0.363 4.107 4.470 -0.000 0.000 0.229 133 S C 2.220 176.951 174.600 0.219 0.000 1.043 133 S CA 1.747 60.042 58.200 0.159 0.000 1.038 133 S CB -1.657 61.621 63.200 0.129 0.000 0.872 133 S HN 0.622 nan 8.310 nan 0.000 0.456 134 Y N 1.716 122.068 120.300 0.087 0.000 2.256 134 Y HA 0.026 4.576 4.550 -0.000 0.000 0.288 134 Y C 1.682 177.673 175.900 0.151 0.000 1.155 134 Y CA 1.131 59.288 58.100 0.096 0.000 1.203 134 Y CB -0.239 38.256 38.460 0.058 0.000 0.980 134 Y HN 0.236 nan 8.280 nan 0.000 0.530 135 L N -0.183 121.180 121.223 0.233 0.000 2.640 135 L HA 0.118 4.457 4.340 -0.000 0.000 0.230 135 L C 0.645 177.673 176.870 0.263 0.000 1.123 135 L CA 0.339 55.308 54.840 0.215 0.000 0.900 135 L CB -0.211 42.014 42.059 0.276 0.000 1.146 135 L HN -0.196 nan 8.230 nan 0.000 0.484 136 K N 0.334 120.858 120.400 0.208 0.000 2.401 136 K HA 0.329 4.649 4.320 -0.000 0.000 0.278 136 K C 1.095 177.791 176.600 0.159 0.000 1.018 136 K CA 0.744 57.138 56.287 0.180 0.000 0.981 136 K CB 0.300 32.889 32.500 0.148 0.000 0.933 136 K HN 0.235 nan 8.250 nan 0.000 0.477 137 G N 1.748 110.642 108.800 0.157 0.000 2.143 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 137 G C 0.519 175.509 174.900 0.150 0.000 0.981 137 G CA 0.469 45.656 45.100 0.144 0.000 0.665 137 G HN 0.565 nan 8.290 nan 0.000 0.528 138 S N -0.096 115.738 115.700 0.223 0.000 2.539 138 S HA 0.356 4.826 4.470 -0.000 0.000 0.221 138 S C 1.162 176.007 174.600 0.407 0.000 0.987 138 S CA 0.455 58.831 58.200 0.294 0.000 0.929 138 S CB 0.547 63.940 63.200 0.323 0.000 0.832 138 S HN 0.570 nan 8.310 nan 0.000 0.492 139 S N 1.175 116.980 115.700 0.174 0.000 2.549 139 S HA 0.439 4.909 4.470 -0.000 0.000 0.286 139 S C 1.422 176.114 174.600 0.153 0.000 1.314 139 S CA 0.578 58.727 58.200 -0.086 0.000 1.062 139 S CB 0.789 63.878 63.200 -0.184 0.000 0.865 139 S HN 0.679 nan 8.310 nan 0.000 0.498 140 G N 1.984 110.875 108.800 0.151 0.000 2.254 140 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.225 140 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.225 140 G C 0.443 175.480 174.900 0.228 0.000 1.003 140 G CA -0.214 45.016 45.100 0.216 0.000 0.622 140 G HN 1.118 nan 8.290 nan 0.000 0.507 141 G N 1.168 110.124 108.800 0.260 0.000 2.667 141 G HA2 0.537 4.497 3.960 -0.000 0.000 0.250 141 G HA3 0.537 4.497 3.960 -0.000 0.000 0.250 141 G C -1.916 173.096 174.900 0.186 0.000 1.212 141 G CA 0.059 45.286 45.100 0.212 0.000 0.874 141 G HN 0.433 nan 8.290 nan 0.000 0.561 142 P HA 0.431 nan 4.420 nan 0.000 0.287 142 P C -1.115 176.193 177.300 0.014 0.000 1.279 142 P CA -0.705 62.437 63.100 0.069 0.000 0.867 142 P CB 2.078 33.813 31.700 0.059 0.000 1.127 143 L N 2.246 123.435 121.223 -0.057 0.000 2.316 143 L HA 0.332 4.672 4.340 -0.000 0.000 0.280 143 L C -0.192 176.618 176.870 -0.099 0.000 1.006 143 L CA -0.671 54.082 54.840 -0.146 0.000 0.836 143 L CB 1.039 42.869 42.059 -0.381 0.000 1.221 143 L HN 0.192 nan 8.230 nan 0.000 0.418 144 L N 2.930 124.153 121.223 0.001 0.000 2.375 144 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 144 L C 0.359 177.305 176.870 0.126 0.000 1.058 144 L CA -0.518 54.365 54.840 0.072 0.000 0.803 144 L CB 1.321 43.445 42.059 0.108 0.000 1.212 144 L HN 0.727 nan 8.230 nan 0.000 0.451 145 C N 0.386 119.755 119.300 0.114 0.000 2.464 145 C HA 0.577 5.037 4.460 -0.000 0.000 0.398 145 C C -1.273 173.824 174.990 0.179 0.000 1.451 145 C CA -1.431 57.657 59.018 0.116 0.000 1.986 145 C CB 0.762 28.521 27.740 0.031 0.000 2.004 145 C HN 0.744 nan 8.230 nan 0.000 0.530 146 P HA 0.033 nan 4.420 nan 0.000 0.226 146 P C 0.979 178.262 177.300 -0.028 0.000 1.146 146 P CA 2.140 65.297 63.100 0.096 0.000 0.773 146 P CB -0.099 31.652 31.700 0.086 0.000 0.772 147 A N -1.316 121.463 122.820 -0.068 0.000 2.308 147 A HA 0.514 4.834 4.320 -0.000 0.000 0.217 147 A C 1.623 179.207 177.584 0.000 0.000 1.216 147 A CA 0.516 52.469 52.037 -0.141 0.000 0.864 147 A CB -0.911 17.836 19.000 -0.422 0.000 0.902 147 A HN 0.208 nan 8.150 nan 0.000 0.499 148 G N -0.675 108.157 108.800 0.053 0.000 2.148 148 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 148 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 148 G C 0.047 175.086 174.900 0.232 0.000 0.981 148 G CA 0.512 45.681 45.100 0.116 0.000 0.670 148 G HN 0.781 nan 8.290 nan 0.000 0.528 149 H N 0.271 119.349 119.070 0.012 0.000 2.511 149 H HA 0.541 5.097 4.556 -0.000 0.000 0.346 149 H C 0.860 176.189 175.328 0.001 0.000 1.128 149 H CA -0.494 55.560 56.048 0.010 0.000 1.342 149 H CB 1.366 31.133 29.762 0.009 0.000 1.470 149 H HN 0.448 nan 8.280 nan 0.000 0.546 150 A N 2.624 125.501 122.820 0.096 0.000 2.491 150 A HA 0.132 4.452 4.320 -0.000 0.000 0.261 150 A C 0.914 178.501 177.584 0.005 0.000 1.101 150 A CA -0.296 51.760 52.037 0.030 0.000 0.772 150 A CB 0.105 19.112 19.000 0.011 0.000 1.043 150 A HN 0.578 nan 8.150 nan 0.000 0.501 151 V N 2.638 122.518 119.914 -0.058 0.000 2.922 151 V HA 0.407 4.527 4.120 -0.000 0.000 0.242 151 V C 1.304 177.318 176.094 -0.133 0.000 1.094 151 V CA 1.428 63.666 62.300 -0.103 0.000 1.106 151 V CB -0.079 31.628 31.823 -0.193 0.000 0.799 151 V HN 1.220 nan 8.190 nan 0.000 0.474 152 G N -0.762 107.920 108.800 -0.196 0.000 2.495 152 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 152 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 152 G C -2.424 172.466 174.900 -0.017 0.000 1.397 152 G CA -0.571 44.490 45.100 -0.064 0.000 0.790 152 G HN -0.054 nan 8.290 nan 0.000 0.486 153 L N 0.705 122.002 121.223 0.124 0.000 2.313 153 L HA 0.603 4.943 4.340 -0.000 0.000 0.283 153 L C -0.331 176.716 176.870 0.295 0.000 1.013 153 L CA -0.820 54.114 54.840 0.156 0.000 0.816 153 L CB 1.348 43.470 42.059 0.105 0.000 1.236 153 L HN 0.505 nan 8.230 nan 0.000 0.419 154 F N 4.418 124.438 119.950 0.116 0.000 2.546 154 F HA 0.046 4.573 4.527 -0.000 0.000 0.388 154 F C 1.271 177.170 175.800 0.165 0.000 1.051 154 F CA 0.629 58.720 58.000 0.152 0.000 1.130 154 F CB 0.157 39.224 39.000 0.113 0.000 1.044 154 F HN 0.631 nan 8.300 nan 0.000 0.553 155 R N 3.689 124.255 120.500 0.110 0.000 2.087 155 R HA 0.479 4.819 4.340 -0.000 0.000 0.216 155 R C -0.413 175.753 176.300 -0.224 0.000 1.114 155 R CA 0.916 56.994 56.100 -0.036 0.000 1.002 155 R CB 0.179 30.522 30.300 0.071 0.000 0.903 155 R HN 0.688 nan 8.270 nan 0.000 0.445 156 A N -0.409 122.243 122.820 -0.279 0.000 2.594 156 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 156 A C -1.651 176.003 177.584 0.117 0.000 1.056 156 A CA -0.431 51.460 52.037 -0.244 0.000 0.693 156 A CB 1.052 19.985 19.000 -0.112 0.000 1.278 156 A HN 0.252 nan 8.150 nan 0.000 0.408 157 A N 0.642 123.581 122.820 0.200 0.000 2.366 157 A HA 0.590 4.910 4.320 -0.000 0.000 0.272 157 A C -0.234 177.452 177.584 0.170 0.000 1.135 157 A CA -0.246 52.000 52.037 0.348 0.000 0.804 157 A CB 0.234 19.448 19.000 0.357 0.000 1.064 157 A HN 1.496 nan 8.150 nan 0.000 0.499 158 V N 3.434 123.440 119.914 0.152 0.000 2.304 158 V HA 0.292 4.412 4.120 -0.000 0.000 0.269 158 V C 0.128 176.267 176.094 0.075 0.000 1.036 158 V CA -0.438 61.914 62.300 0.087 0.000 0.840 158 V CB -0.346 31.520 31.823 0.072 0.000 1.036 158 V HN 1.064 nan 8.190 nan 0.000 0.466 159 C N 2.012 121.349 119.300 0.061 0.000 2.529 159 C HA 0.866 5.326 4.460 -0.000 0.000 0.329 159 C C 0.281 175.292 174.990 0.035 0.000 1.194 159 C CA -0.633 58.417 59.018 0.053 0.000 1.779 159 C CB 1.190 28.968 27.740 0.064 0.000 2.322 159 C HN 0.636 nan 8.230 nan 0.000 0.500 160 T N 2.662 117.234 114.554 0.031 0.000 2.842 160 T HA 0.521 4.871 4.350 -0.000 0.000 0.308 160 T C 0.093 174.805 174.700 0.021 0.000 1.041 160 T CA -0.394 61.719 62.100 0.022 0.000 0.964 160 T CB 0.247 69.125 68.868 0.017 0.000 0.972 160 T HN 0.851 nan 8.240 nan 0.000 0.460 161 R N 2.103 122.614 120.500 0.019 0.000 3.336 161 R HA -0.213 4.127 4.340 -0.000 0.000 0.260 161 R C 1.110 177.423 176.300 0.022 0.000 1.032 161 R CA 0.589 56.699 56.100 0.018 0.000 0.693 161 R CB -2.185 28.123 30.300 0.013 0.000 1.134 161 R HN 1.240 nan 8.270 nan 0.000 0.433 162 G N -1.574 107.244 108.800 0.029 0.000 2.143 162 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 162 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 162 G C 0.041 174.966 174.900 0.042 0.000 0.981 162 G CA 0.079 45.202 45.100 0.037 0.000 0.665 162 G HN 0.315 nan 8.290 nan 0.000 0.528 163 V N 0.863 120.800 119.914 0.039 0.000 2.407 163 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 163 V C 0.587 176.710 176.094 0.049 0.000 1.018 163 V CA -0.444 61.879 62.300 0.038 0.000 0.842 163 V CB 1.499 33.336 31.823 0.022 0.000 0.996 163 V HN 1.102 nan 8.190 nan 0.000 0.426 164 A N 4.713 127.573 122.820 0.067 0.000 2.354 164 A HA 0.520 4.840 4.320 -0.000 0.000 0.281 164 A C 0.773 178.391 177.584 0.058 0.000 1.174 164 A CA -0.154 51.932 52.037 0.082 0.000 0.828 164 A CB 0.182 19.254 19.000 0.121 0.000 1.099 164 A HN 0.927 nan 8.150 nan 0.000 0.516 165 K N 1.321 121.751 120.400 0.051 0.000 2.402 165 K HA 0.465 4.785 4.320 -0.000 0.000 0.203 165 K C 0.238 176.861 176.600 0.038 0.000 1.077 165 K CA 0.761 57.068 56.287 0.034 0.000 1.051 165 K CB 0.949 33.464 32.500 0.025 0.000 0.907 165 K HN 0.763 nan 8.250 nan 0.000 0.554 166 A N 0.882 123.737 122.820 0.059 0.000 2.588 166 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 166 A C -1.465 176.190 177.584 0.119 0.000 1.136 166 A CA -0.712 51.367 52.037 0.070 0.000 0.681 166 A CB 1.465 20.500 19.000 0.059 0.000 1.282 166 A HN -0.022 nan 8.150 nan 0.000 0.421 167 V N -1.772 118.236 119.914 0.155 0.000 3.049 167 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 167 V C -1.314 174.949 176.094 0.282 0.000 1.148 167 V CA -0.754 61.714 62.300 0.280 0.000 0.990 167 V CB 1.784 33.772 31.823 0.274 0.000 1.039 167 V HN 0.823 nan 8.190 nan 0.000 0.430 168 D N 1.925 122.506 120.400 0.303 0.000 2.163 168 D HA 0.804 5.444 4.640 -0.000 0.000 0.248 168 D C -0.830 175.654 176.300 0.306 0.000 1.035 168 D CA 0.080 54.172 54.000 0.153 0.000 0.872 168 D CB 1.611 42.451 40.800 0.066 0.000 1.183 168 D HN 0.746 nan 8.370 nan 0.000 0.445 169 F N 0.573 120.593 119.950 0.118 0.000 2.645 169 F HA 0.596 5.123 4.527 -0.000 0.000 0.310 169 F C -1.486 174.340 175.800 0.042 0.000 1.102 169 F CA -1.258 56.811 58.000 0.115 0.000 0.952 169 F CB 0.729 39.810 39.000 0.135 0.000 1.326 169 F HN 0.110 nan 8.300 nan 0.000 0.456 170 I N 4.252 125.014 120.570 0.320 0.000 2.297 170 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 170 I C -2.207 174.049 176.117 0.232 0.000 1.033 170 I CA -2.085 59.297 61.300 0.137 0.000 1.253 170 I CB 1.159 39.183 38.000 0.040 0.000 1.396 170 I HN 0.330 nan 8.210 nan 0.000 0.476 171 P HA -0.030 nan 4.420 nan 0.000 0.269 171 P C 1.172 178.481 177.300 0.016 0.000 1.215 171 P CA -0.130 63.098 63.100 0.213 0.000 0.780 171 P CB 1.055 32.844 31.700 0.148 0.000 0.898 172 V N 0.461 120.367 119.914 -0.012 0.000 2.469 172 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 172 V C 2.043 178.057 176.094 -0.134 0.000 1.064 172 V CA 1.889 64.122 62.300 -0.113 0.000 1.066 172 V CB -1.826 29.952 31.823 -0.075 0.000 0.667 172 V HN 0.329 nan 8.190 nan 0.000 0.461 173 E N 1.644 121.801 120.200 -0.071 0.000 2.097 173 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 173 E C 2.059 178.588 176.600 -0.118 0.000 1.000 173 E CA 1.921 58.277 56.400 -0.073 0.000 0.804 173 E CB -0.661 29.016 29.700 -0.038 0.000 0.740 173 E HN 0.706 nan 8.360 nan 0.000 0.454 174 N N -0.225 118.394 118.700 -0.135 0.000 2.104 174 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 174 N C 1.457 176.799 175.510 -0.281 0.000 1.024 174 N CA 0.843 53.792 53.050 -0.169 0.000 0.853 174 N CB -0.294 38.103 38.487 -0.151 0.000 1.008 174 N HN 0.066 nan 8.380 nan 0.000 0.424 175 L N 1.383 122.346 121.223 -0.434 0.000 1.994 175 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 175 L C 2.027 178.629 176.870 -0.447 0.000 1.071 175 L CA 1.525 55.891 54.840 -0.791 0.000 0.745 175 L CB -0.918 40.442 42.059 -1.165 0.000 0.892 175 L HN 0.237 nan 8.230 nan 0.000 0.431 176 E N -1.172 118.871 120.200 -0.261 0.000 2.160 176 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 176 E C 1.996 178.535 176.600 -0.102 0.000 0.991 176 E CA 1.617 57.945 56.400 -0.121 0.000 0.810 176 E CB -0.196 29.459 29.700 -0.075 0.000 0.742 176 E HN 0.480 nan 8.360 nan 0.000 0.466 177 T N 0.167 114.646 114.554 -0.124 0.000 2.851 177 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 177 T C 1.994 176.637 174.700 -0.095 0.000 1.043 177 T CA 1.375 63.422 62.100 -0.088 0.000 1.140 177 T CB -0.216 68.604 68.868 -0.080 0.000 0.872 177 T HN 0.149 nan 8.240 nan 0.000 0.446 178 T N 2.309 116.771 114.554 -0.154 0.000 2.833 178 T HA 0.105 4.455 4.350 -0.000 0.000 0.269 178 T C 1.109 175.664 174.700 -0.242 0.000 1.054 178 T CA 0.745 62.752 62.100 -0.155 0.000 1.135 178 T CB -0.260 68.506 68.868 -0.171 0.000 0.869 178 T HN 0.314 nan 8.240 nan 0.000 0.466 179 M N 0.000 119.418 119.600 -0.304 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.140 55.300 -0.266 0.000 0.988 179 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411