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 2r1a_1_A DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM XXNVVTFTGN VIVTQGTIKI NADKVVVTRP DATA SEQUENCE XXXXXKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVLV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.107 176.094 0.022 0.000 1.182 28 V CA 0.000 62.308 62.300 0.013 0.000 1.235 28 V CB 0.000 31.828 31.823 0.008 0.000 1.184 29 T N 1.515 116.082 114.554 0.022 0.000 2.704 29 T HA 0.578 4.928 4.350 -0.001 0.000 0.271 29 T C 1.657 176.371 174.700 0.023 0.000 1.000 29 T CA 1.850 63.965 62.100 0.025 0.000 1.216 29 T CB -0.295 nan 68.868 nan 0.000 0.961 29 T HN 2.863 nan 8.240 nan 0.000 0.515 30 G N 2.769 111.587 108.800 0.031 0.000 2.367 30 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.181 30 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.181 30 G C 0.883 175.801 174.900 0.030 0.000 1.000 30 G CA 0.571 45.688 45.100 0.027 0.000 0.693 30 G HN 0.632 nan 8.290 nan 0.000 0.480 31 D N 1.476 121.896 120.400 0.033 0.000 2.123 31 D HA -0.119 4.521 4.640 -0.001 0.000 0.196 31 D C 2.764 179.094 176.300 0.050 0.000 0.992 31 D CA 2.176 56.195 54.000 0.032 0.000 0.833 31 D CB -0.574 40.246 40.800 0.033 0.000 0.954 31 D HN 0.622 nan 8.370 nan 0.000 0.455 32 T N -1.050 113.549 114.554 0.074 0.000 2.996 32 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 32 T C 1.083 175.826 174.700 0.072 0.000 1.126 32 T CA 0.982 63.142 62.100 0.099 0.000 1.103 32 T CB 0.010 68.944 68.868 0.110 0.000 0.870 32 T HN -0.006 nan 8.240 nan 0.000 0.528 33 D N 0.262 120.692 120.400 0.051 0.000 2.301 33 D HA 0.061 4.701 4.640 -0.001 0.000 0.206 33 D C 0.980 177.301 176.300 0.034 0.000 0.979 33 D CA 0.307 54.331 54.000 0.040 0.000 0.874 33 D CB -0.097 40.722 40.800 0.032 0.000 0.968 33 D HN 0.369 nan 8.370 nan 0.000 0.510 34 Q N 1.476 121.293 119.800 0.028 0.000 2.432 34 Q HA 0.171 4.511 4.340 -0.001 0.000 0.264 34 Q C -2.114 173.909 176.000 0.038 0.000 1.035 34 Q CA -1.299 54.518 55.803 0.022 0.000 0.908 34 Q CB -0.424 28.313 28.738 -0.002 0.000 1.280 34 Q HN 0.061 nan 8.270 nan 0.000 0.455 35 P HA 0.046 nan 4.420 nan 0.000 0.269 35 P C -0.533 176.844 177.300 0.128 0.000 1.217 35 P CA 0.011 63.171 63.100 0.099 0.000 0.783 35 P CB 0.383 32.181 31.700 0.163 0.000 0.898 36 I N 1.474 122.091 120.570 0.078 0.000 2.377 36 I HA 0.124 4.294 4.170 -0.001 0.000 0.282 36 I C 0.616 176.750 176.117 0.028 0.000 1.091 36 I CA 0.083 61.393 61.300 0.017 0.000 1.207 36 I CB -0.483 37.469 38.000 -0.080 0.000 1.429 36 I HN 0.282 nan 8.210 nan 0.000 0.491 37 H N 6.778 125.784 119.070 -0.106 0.000 3.356 37 H HA 0.258 4.814 4.556 -0.001 0.000 0.260 37 H C 0.071 175.307 175.328 -0.153 0.000 1.570 37 H CA -0.273 55.714 56.048 -0.102 0.000 1.547 37 H CB 0.070 29.785 29.762 -0.078 0.000 1.774 37 H HN 0.438 nan 8.280 nan 0.000 0.542 38 I N 3.072 123.549 120.570 -0.154 0.000 2.529 38 I HA 0.037 4.206 4.170 -0.001 0.000 0.284 38 I C 0.212 176.190 176.117 -0.231 0.000 1.082 38 I CA 0.080 61.181 61.300 -0.331 0.000 1.406 38 I CB 0.728 38.318 38.000 -0.682 0.000 1.405 38 I HN 0.573 nan 8.210 nan 0.000 0.548 39 E N 4.541 124.624 120.200 -0.195 0.000 2.335 39 E HA 0.698 5.047 4.350 -0.001 0.000 0.280 39 E C -1.070 175.531 176.600 0.002 0.000 0.918 39 E CA -0.817 55.556 56.400 -0.044 0.000 0.765 39 E CB 1.779 31.473 29.700 -0.010 0.000 1.218 39 E HN 0.602 nan 8.360 nan 0.000 0.425 40 S N 1.653 117.418 115.700 0.107 0.000 3.642 40 S HA 0.522 4.991 4.470 -0.001 0.000 0.312 40 S C -0.330 174.327 174.600 0.095 0.000 1.117 40 S CA -0.322 57.953 58.200 0.125 0.000 1.104 40 S CB 0.462 63.809 63.200 0.246 0.000 1.397 40 S HN 0.394 nan 8.310 nan 0.000 0.756 41 D N 0.986 121.441 120.400 0.092 0.000 2.525 41 D HA 0.359 4.999 4.640 -0.001 0.000 0.248 41 D C 0.576 176.906 176.300 0.051 0.000 1.000 41 D CA 1.416 55.451 54.000 0.058 0.000 0.923 41 D CB 0.080 40.907 40.800 0.044 0.000 1.101 41 D HN 0.802 nan 8.370 nan 0.000 0.493 42 Q N 0.523 120.356 119.800 0.055 0.000 2.359 42 Q HA 0.709 5.048 4.340 -0.001 0.000 0.274 42 Q C -1.145 174.842 176.000 -0.020 0.000 1.074 42 Q CA -0.949 54.863 55.803 0.015 0.000 0.810 42 Q CB 1.823 30.563 28.738 0.004 0.000 1.342 42 Q HN 0.165 nan 8.270 nan 0.000 0.427 43 Q N -1.351 118.389 119.800 -0.101 0.000 2.462 43 Q HA 0.781 5.120 4.340 -0.001 0.000 0.285 43 Q C -0.991 174.864 176.000 -0.243 0.000 1.035 43 Q CA -0.215 55.413 55.803 -0.292 0.000 0.799 43 Q CB 2.128 30.569 28.738 -0.495 0.000 1.452 43 Q HN 1.075 nan 8.270 nan 0.000 0.404 44 S N 1.188 116.710 115.700 -0.297 0.000 2.461 44 S HA 0.407 4.877 4.470 -0.001 0.000 0.216 44 S C -0.823 173.675 174.600 -0.170 0.000 1.201 44 S CA -0.740 57.352 58.200 -0.181 0.000 1.171 44 S CB 0.313 63.442 63.200 -0.118 0.000 1.169 44 S HN 0.784 nan 8.310 nan 0.000 0.456 45 L N 2.651 123.787 121.223 -0.146 0.000 2.473 45 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 45 L C 0.193 177.027 176.870 -0.060 0.000 1.215 45 L CA 0.716 55.497 54.840 -0.099 0.000 0.823 45 L CB 0.570 42.587 42.059 -0.070 0.000 1.099 45 L HN 0.841 nan 8.230 nan 0.000 0.483 46 D N 1.532 121.909 120.400 -0.038 0.000 2.744 46 D HA 0.451 5.091 4.640 -0.001 0.000 0.304 46 D C -1.426 174.868 176.300 -0.011 0.000 1.179 46 D CA -0.541 53.445 54.000 -0.023 0.000 1.024 46 D CB 2.191 42.979 40.800 -0.020 0.000 1.453 46 D HN 0.396 nan 8.370 nan 0.000 0.529 51 V N 0.674 120.601 119.914 0.022 0.000 2.398 51 V HA 0.826 4.946 4.120 -0.001 0.000 0.286 51 V C 0.255 176.351 176.094 0.004 0.000 1.026 51 V CA -0.490 61.830 62.300 0.032 0.000 0.868 51 V CB 1.765 33.611 31.823 0.039 0.000 0.982 51 V HN 0.127 nan 8.190 nan 0.000 0.443 52 V N 4.095 124.018 119.914 0.015 0.000 2.398 52 V HA 0.584 4.704 4.120 -0.001 0.000 0.286 52 V C 0.550 176.579 176.094 -0.108 0.000 1.026 52 V CA -0.579 61.663 62.300 -0.096 0.000 0.868 52 V CB 1.292 33.052 31.823 -0.105 0.000 0.982 52 V HN 0.933 nan 8.190 nan 0.000 0.443 53 T N 5.015 119.428 114.554 -0.234 0.000 2.928 53 T HA 0.740 5.090 4.350 -0.001 0.000 0.284 53 T C -0.767 173.676 174.700 -0.430 0.000 1.008 53 T CA 0.041 62.057 62.100 -0.139 0.000 1.057 53 T CB 0.768 69.593 68.868 -0.071 0.000 1.018 53 T HN 0.360 nan 8.240 nan 0.000 0.493 54 F N 0.524 120.499 119.950 0.042 0.000 2.588 54 F HA 0.629 5.156 4.527 -0.001 0.000 0.310 54 F C 0.297 176.122 175.800 0.041 0.000 1.082 54 F CA -0.739 57.281 58.000 0.033 0.000 0.929 54 F CB 2.587 41.604 39.000 0.027 0.000 1.254 54 F HN 0.460 nan 8.300 nan 0.000 0.455 55 T N -0.064 114.609 114.554 0.199 0.000 2.894 55 T HA 0.651 5.000 4.350 -0.001 0.000 0.309 55 T C -0.507 174.252 174.700 0.099 0.000 1.208 55 T CA -0.735 61.439 62.100 0.123 0.000 1.016 55 T CB 1.693 70.602 68.868 0.068 0.000 1.192 55 T HN 1.178 nan 8.240 nan 0.000 0.491 56 G N 2.101 110.947 108.800 0.078 0.000 3.273 56 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.325 56 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.325 56 G C 0.007 174.939 174.900 0.053 0.000 0.960 56 G CA 0.142 45.276 45.100 0.057 0.000 0.808 56 G HN 1.442 nan 8.290 nan 0.000 0.387 57 N N -1.484 117.243 118.700 0.045 0.000 2.740 57 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 57 N C 0.518 176.046 175.510 0.029 0.000 1.062 57 N CA 0.680 53.749 53.050 0.031 0.000 0.704 57 N CB -0.689 37.812 38.487 0.022 0.000 0.968 57 N HN 1.101 nan 8.380 nan 0.000 0.547 58 V N 1.315 121.253 119.914 0.040 0.000 2.637 58 V HA 0.251 4.371 4.120 -0.001 0.000 0.296 58 V C 0.914 176.998 176.094 -0.017 0.000 1.046 58 V CA 0.395 62.710 62.300 0.025 0.000 1.066 58 V CB 1.029 32.883 31.823 0.051 0.000 0.968 58 V HN 0.190 nan 8.190 nan 0.000 0.483 59 I N 4.919 125.459 120.570 -0.051 0.000 2.517 59 I HA 0.323 4.492 4.170 -0.001 0.000 0.280 59 I C -0.577 175.472 176.117 -0.114 0.000 1.061 59 I CA -0.445 60.812 61.300 -0.071 0.000 1.091 59 I CB 1.925 39.890 38.000 -0.058 0.000 1.205 59 I HN 0.445 nan 8.210 nan 0.000 0.459 60 V N 6.855 126.686 119.914 -0.138 0.000 2.350 60 V HA 0.617 4.737 4.120 -0.001 0.000 0.276 60 V C 0.286 176.296 176.094 -0.141 0.000 1.028 60 V CA 0.223 62.418 62.300 -0.174 0.000 0.860 60 V CB 1.608 33.289 31.823 -0.238 0.000 0.990 60 V HN 0.830 nan 8.190 nan 0.000 0.453 61 T N 3.496 117.983 114.554 -0.111 0.000 2.949 61 T HA 0.638 4.987 4.350 -0.001 0.000 0.287 61 T C -0.598 174.046 174.700 -0.093 0.000 1.034 61 T CA -0.649 61.386 62.100 -0.107 0.000 1.018 61 T CB 1.911 70.714 68.868 -0.108 0.000 1.135 61 T HN 0.815 nan 8.240 nan 0.000 0.532 62 Q N 0.352 120.098 119.800 -0.090 0.000 2.795 62 Q HA 0.425 4.764 4.340 -0.001 0.000 0.220 62 Q C 0.487 176.456 176.000 -0.052 0.000 0.795 62 Q CA 0.288 56.054 55.803 -0.062 0.000 0.875 62 Q CB 0.325 29.034 28.738 -0.048 0.000 1.467 62 Q HN 1.439 nan 8.270 nan 0.000 0.449 63 G N 2.167 110.922 108.800 -0.074 0.000 3.879 63 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.318 63 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.318 63 G C 0.579 175.450 174.900 -0.049 0.000 1.344 63 G CA 1.194 46.260 45.100 -0.056 0.000 1.024 63 G HN 0.950 nan 8.290 nan 0.000 0.681 64 T N -0.877 113.667 114.554 -0.018 0.000 3.004 64 T HA 0.610 4.960 4.350 -0.001 0.000 0.266 64 T C 1.126 175.855 174.700 0.049 0.000 0.986 64 T CA 0.480 62.596 62.100 0.027 0.000 0.902 64 T CB 0.212 69.114 68.868 0.056 0.000 1.118 64 T HN 0.711 nan 8.240 nan 0.000 0.522 65 I N 2.066 122.613 120.570 -0.037 0.000 2.692 65 I HA 0.264 4.434 4.170 -0.001 0.000 0.284 65 I C 0.472 176.514 176.117 -0.126 0.000 1.159 65 I CA 0.123 61.344 61.300 -0.132 0.000 1.423 65 I CB 0.567 38.496 38.000 -0.118 0.000 1.380 65 I HN 0.065 nan 8.210 nan 0.000 0.580 66 K N 7.466 127.757 120.400 -0.181 0.000 2.950 66 K HA 0.401 4.720 4.320 -0.001 0.000 0.199 66 K C -1.119 175.380 176.600 -0.168 0.000 1.144 66 K CA -0.424 55.768 56.287 -0.158 0.000 0.983 66 K CB 0.592 32.983 32.500 -0.180 0.000 1.187 66 K HN 0.526 nan 8.250 nan 0.000 0.595 67 I N 2.865 123.341 120.570 -0.156 0.000 2.421 67 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 67 I C 0.049 176.138 176.117 -0.047 0.000 1.089 67 I CA -0.009 61.248 61.300 -0.072 0.000 1.354 67 I CB 0.354 38.343 38.000 -0.018 0.000 1.413 67 I HN 0.350 nan 8.210 nan 0.000 0.513 68 N N 5.619 124.311 118.700 -0.014 0.000 2.421 68 N HA 0.750 5.490 4.740 -0.001 0.000 0.285 68 N C -0.408 175.119 175.510 0.028 0.000 1.027 68 N CA -0.386 52.661 53.050 -0.004 0.000 0.918 68 N CB 1.982 40.466 38.487 -0.006 0.000 1.152 68 N HN 0.701 nan 8.380 nan 0.000 0.485 69 A N 1.264 124.102 122.820 0.030 0.000 2.594 69 A HA 0.359 4.679 4.320 -0.001 0.000 0.307 69 A C -0.610 177.015 177.584 0.069 0.000 1.203 69 A CA -0.488 51.584 52.037 0.057 0.000 0.644 69 A CB 1.035 20.070 19.000 0.058 0.000 1.349 69 A HN 0.559 nan 8.150 nan 0.000 0.510 70 D N -0.884 119.576 120.400 0.101 0.000 2.470 70 D HA 0.306 4.946 4.640 -0.001 0.000 0.238 70 D C 0.433 176.812 176.300 0.132 0.000 1.054 70 D CA 1.444 55.506 54.000 0.104 0.000 0.896 70 D CB 0.838 41.697 40.800 0.099 0.000 1.118 70 D HN 0.742 nan 8.370 nan 0.000 0.497 71 K N 1.095 121.609 120.400 0.189 0.000 2.950 71 K HA 0.457 4.777 4.320 -0.001 0.000 0.199 71 K C -0.510 176.281 176.600 0.318 0.000 1.144 71 K CA -0.393 56.031 56.287 0.229 0.000 0.983 71 K CB 0.276 32.887 32.500 0.185 0.000 1.187 71 K HN -0.106 nan 8.250 nan 0.000 0.595 72 V N 0.962 121.032 119.914 0.260 0.000 2.811 72 V HA 0.553 4.673 4.120 -0.001 0.000 0.302 72 V C 0.442 176.754 176.094 0.363 0.000 1.063 72 V CA -0.382 62.062 62.300 0.240 0.000 1.088 72 V CB 1.494 33.362 31.823 0.076 0.000 0.982 72 V HN 0.672 nan 8.190 nan 0.000 0.485 73 V N 6.215 126.316 119.914 0.312 0.000 2.668 73 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 73 V C -0.447 175.789 176.094 0.236 0.000 1.071 73 V CA -0.369 62.112 62.300 0.302 0.000 0.894 73 V CB 2.266 34.252 31.823 0.272 0.000 1.008 73 V HN 0.867 nan 8.190 nan 0.000 0.425 74 V N 3.950 124.007 119.914 0.238 0.000 2.973 74 V HA 1.026 5.145 4.120 -0.001 0.000 0.314 74 V C 0.015 176.189 176.094 0.135 0.000 1.066 74 V CA 0.361 62.760 62.300 0.165 0.000 1.021 74 V CB 1.694 33.613 31.823 0.161 0.000 1.076 74 V HN 1.243 nan 8.190 nan 0.000 0.462 75 T N 0.400 115.021 114.554 0.111 0.000 2.843 75 T HA 0.700 5.050 4.350 -0.001 0.000 0.302 75 T C -0.609 174.137 174.700 0.077 0.000 1.232 75 T CA -0.838 61.319 62.100 0.096 0.000 1.009 75 T CB 2.028 70.963 68.868 0.111 0.000 1.254 75 T HN 0.889 nan 8.240 nan 0.000 0.504 76 R N 1.448 121.986 120.500 0.064 0.000 2.818 76 R HA 0.622 4.961 4.340 -0.001 0.000 0.258 76 R C -2.825 173.502 176.300 0.045 0.000 1.797 76 R CA -0.688 55.443 56.100 0.052 0.000 1.532 76 R CB 0.418 30.744 30.300 0.043 0.000 1.413 76 R HN 0.747 nan 8.270 nan 0.000 0.622 84 E N 0.189 120.421 120.200 0.054 0.000 2.366 84 E HA 0.586 4.935 4.350 -0.001 0.000 0.266 84 E C -0.125 176.515 176.600 0.066 0.000 1.051 84 E CA 0.212 56.645 56.400 0.055 0.000 0.884 84 E CB 1.334 31.057 29.700 0.039 0.000 1.006 84 E HN 0.764 nan 8.360 nan 0.000 0.417 85 V N 3.475 123.433 119.914 0.072 0.000 2.409 85 V HA 0.351 4.470 4.120 -0.001 0.000 0.290 85 V C -0.247 175.898 176.094 0.085 0.000 1.017 85 V CA -0.467 61.881 62.300 0.080 0.000 0.841 85 V CB 0.893 32.775 31.823 0.098 0.000 1.003 85 V HN 0.758 nan 8.190 nan 0.000 0.426 86 I N 4.125 124.724 120.570 0.049 0.000 2.365 86 I HA 0.473 4.642 4.170 -0.001 0.000 0.291 86 I C -0.572 175.596 176.117 0.084 0.000 1.004 86 I CA 0.045 61.356 61.300 0.019 0.000 1.311 86 I CB 1.089 38.997 38.000 -0.153 0.000 1.401 86 I HN 0.562 nan 8.210 nan 0.000 0.491 87 D N 4.300 124.748 120.400 0.080 0.000 2.757 87 D HA 0.563 5.203 4.640 -0.001 0.000 0.249 87 D C -0.171 176.021 176.300 -0.180 0.000 1.168 87 D CA -0.230 53.766 54.000 -0.007 0.000 0.870 87 D CB 2.046 42.898 40.800 0.086 0.000 1.411 87 D HN 0.648 nan 8.370 nan 0.000 0.525 88 G N 0.875 109.476 108.800 -0.332 0.000 2.489 88 G HA2 0.662 4.622 3.960 -0.001 0.000 0.327 88 G HA3 0.662 4.622 3.960 -0.001 0.000 0.327 88 G C -1.431 173.123 174.900 -0.577 0.000 1.189 88 G CA -0.467 44.468 45.100 -0.274 0.000 0.962 88 G HN 0.345 nan 8.290 nan 0.000 0.486 89 Y N -1.101 119.251 120.300 0.087 0.000 2.588 89 Y HA 0.744 5.293 4.550 -0.001 0.000 0.343 89 Y C 0.504 176.445 175.900 0.068 0.000 1.065 89 Y CA -0.203 57.943 58.100 0.077 0.000 1.038 89 Y CB 2.839 41.340 38.460 0.068 0.000 1.297 89 Y HN 1.141 nan 8.280 nan 0.000 0.467 90 G N -0.220 108.713 108.800 0.222 0.000 2.337 90 G HA2 0.449 4.408 3.960 -0.001 0.000 0.310 90 G HA3 0.449 4.408 3.960 -0.001 0.000 0.310 90 G C -2.076 172.891 174.900 0.111 0.000 1.534 90 G CA -0.557 44.627 45.100 0.140 0.000 0.982 90 G HN 0.665 nan 8.290 nan 0.000 0.672 91 K N 1.280 121.728 120.400 0.080 0.000 2.478 91 K HA 0.837 5.156 4.320 -0.001 0.000 0.236 91 K C -1.911 174.707 176.600 0.029 0.000 1.021 91 K CA -0.957 55.366 56.287 0.060 0.000 1.010 91 K CB 0.972 33.503 32.500 0.052 0.000 1.331 91 K HN 0.822 nan 8.250 nan 0.000 0.470 92 P HA 0.756 nan 4.420 nan 0.000 0.292 92 P C -1.006 176.346 177.300 0.086 0.000 1.308 92 P CA -0.780 62.354 63.100 0.058 0.000 0.933 92 P CB 2.029 33.731 31.700 0.003 0.000 1.217 93 A N 1.020 123.912 122.820 0.120 0.000 2.260 93 A HA 0.540 4.859 4.320 -0.001 0.000 0.312 93 A C 0.595 178.270 177.584 0.152 0.000 1.321 93 A CA -0.395 51.710 52.037 0.113 0.000 0.928 93 A CB -0.556 18.497 19.000 0.090 0.000 1.158 93 A HN 0.634 nan 8.150 nan 0.000 0.542 94 T N 0.247 114.884 114.554 0.140 0.000 2.907 94 T HA 0.528 4.877 4.350 -0.001 0.000 0.298 94 T C -0.460 174.352 174.700 0.187 0.000 1.017 94 T CA -0.173 62.032 62.100 0.175 0.000 1.118 94 T CB 0.437 69.385 68.868 0.133 0.000 0.948 94 T HN 0.516 nan 8.240 nan 0.000 0.531 95 F N 3.465 123.438 119.950 0.039 0.000 2.495 95 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 95 F C -1.214 174.614 175.800 0.047 0.000 1.103 95 F CA -1.366 56.638 58.000 0.006 0.000 0.949 95 F CB 1.595 40.551 39.000 -0.073 0.000 1.142 95 F HN 0.792 nan 8.300 nan 0.000 0.457 96 Y N 4.587 124.469 120.300 -0.696 0.000 2.534 96 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 96 Y C -1.590 173.897 175.900 -0.689 0.000 1.031 96 Y CA -0.654 57.169 58.100 -0.463 0.000 1.022 96 Y CB 1.710 40.021 38.460 -0.247 0.000 1.292 96 Y HN 0.698 nan 8.280 nan 0.000 0.459 97 Q N 5.145 124.456 119.800 -0.815 0.000 2.429 97 Q HA 0.338 4.677 4.340 -0.001 0.000 0.247 97 Q C -2.088 173.594 176.000 -0.529 0.000 0.915 97 Q CA -0.653 54.862 55.803 -0.480 0.000 0.971 97 Q CB 1.470 30.046 28.738 -0.270 0.000 1.468 97 Q HN 0.808 nan 8.270 nan 0.000 0.439 98 M N 3.554 122.987 119.600 -0.278 0.000 2.146 98 M HA 0.393 4.872 4.480 -0.001 0.000 0.352 98 M C -0.731 175.517 176.300 -0.086 0.000 1.343 98 M CA 0.222 55.422 55.300 -0.167 0.000 1.115 98 M CB 0.843 33.444 32.600 0.003 0.000 1.657 98 M HN 0.623 nan 8.290 nan 0.000 0.471 99 Q N 2.748 122.501 119.800 -0.078 0.000 2.396 99 Q HA 0.106 4.445 4.340 -0.001 0.000 0.221 99 Q C 0.455 176.446 176.000 -0.014 0.000 1.025 99 Q CA 0.090 55.876 55.803 -0.028 0.000 0.946 99 Q CB 0.518 29.240 28.738 -0.025 0.000 1.224 99 Q HN 0.734 nan 8.270 nan 0.000 0.539 100 D N 0.431 120.828 120.400 -0.004 0.000 2.218 100 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 100 D C 0.916 177.213 176.300 -0.005 0.000 0.976 100 D CA 1.288 55.287 54.000 -0.002 0.000 0.853 100 D CB 0.034 40.834 40.800 -0.001 0.000 0.939 100 D HN 0.641 nan 8.370 nan 0.000 0.481 101 N N -1.017 117.677 118.700 -0.009 0.000 2.314 101 N HA 0.170 4.909 4.740 -0.001 0.000 0.200 101 N C 1.286 176.791 175.510 -0.009 0.000 1.135 101 N CA 0.575 53.619 53.050 -0.009 0.000 0.835 101 N CB 0.858 39.338 38.487 -0.011 0.000 0.989 101 N HN 0.044 nan 8.380 nan 0.000 0.478 102 G N -1.395 107.399 108.800 -0.009 0.000 2.225 102 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.254 102 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.254 102 G C 0.276 175.170 174.900 -0.011 0.000 0.988 102 G CA 0.391 45.487 45.100 -0.005 0.000 0.625 102 G HN 0.788 nan 8.290 nan 0.000 0.527 103 K N 1.257 121.644 120.400 -0.022 0.000 2.284 103 K HA 0.735 5.054 4.320 -0.001 0.000 0.287 103 K C -1.831 174.729 176.600 -0.066 0.000 1.081 103 K CA -1.027 55.242 56.287 -0.030 0.000 0.910 103 K CB 0.241 32.725 32.500 -0.025 0.000 1.088 103 K HN 0.307 nan 8.250 nan 0.000 0.478 104 P HA 0.252 nan 4.420 nan 0.000 0.272 104 P C -0.698 176.468 177.300 -0.224 0.000 1.240 104 P CA -0.545 62.425 63.100 -0.216 0.000 0.791 104 P CB 0.950 32.567 31.700 -0.138 0.000 0.978 105 V N 1.979 121.675 119.914 -0.364 0.000 2.376 105 V HA 0.224 4.344 4.120 -0.001 0.000 0.287 105 V C 0.384 176.365 176.094 -0.189 0.000 1.015 105 V CA -0.543 61.633 62.300 -0.206 0.000 0.834 105 V CB 1.109 32.881 31.823 -0.085 0.000 1.001 105 V HN 0.472 nan 8.190 nan 0.000 0.428 106 E N 2.485 122.618 120.200 -0.112 0.000 2.849 106 E HA 0.853 5.203 4.350 -0.001 0.000 0.257 106 E C 0.446 176.999 176.600 -0.079 0.000 1.306 106 E CA -0.201 56.175 56.400 -0.040 0.000 1.058 106 E CB 1.605 31.277 29.700 -0.046 0.000 1.249 106 E HN 0.897 nan 8.360 nan 0.000 0.638 107 G N -0.421 108.322 108.800 -0.095 0.000 2.316 107 G HA2 0.426 4.386 3.960 -0.001 0.000 0.296 107 G HA3 0.426 4.386 3.960 -0.001 0.000 0.296 107 G C -1.736 173.132 174.900 -0.054 0.000 1.399 107 G CA -0.634 44.342 45.100 -0.207 0.000 0.833 107 G HN 0.852 nan 8.290 nan 0.000 0.565 108 H N -1.722 117.373 119.070 0.042 0.000 3.057 108 H HA 0.702 5.257 4.556 -0.001 0.000 0.295 108 H C -0.728 174.651 175.328 0.085 0.000 1.131 108 H CA -0.342 55.760 56.048 0.089 0.000 1.560 108 H CB 0.631 30.461 29.762 0.114 0.000 2.108 108 H HN 1.975 nan 8.280 nan 0.000 0.487 109 A N 1.704 124.652 122.820 0.213 0.000 2.529 109 A HA 0.830 5.150 4.320 -0.001 0.000 0.296 109 A C 0.775 178.439 177.584 0.133 0.000 1.205 109 A CA -0.053 52.078 52.037 0.155 0.000 0.671 109 A CB 0.700 19.748 19.000 0.080 0.000 1.301 109 A HN 1.024 nan 8.150 nan 0.000 0.450 110 S N -1.160 114.609 115.700 0.116 0.000 2.365 110 S HA 0.411 4.881 4.470 -0.001 0.000 0.194 110 S C 1.456 176.112 174.600 0.093 0.000 1.093 110 S CA 1.981 60.255 58.200 0.124 0.000 1.224 110 S CB -1.036 62.242 63.200 0.130 0.000 0.961 110 S HN 1.995 nan 8.310 nan 0.000 0.412 111 Q N 0.247 120.090 119.800 0.073 0.000 2.454 111 Q HA 0.688 5.027 4.340 -0.001 0.000 0.247 111 Q C -0.227 175.740 176.000 -0.056 0.000 1.028 111 Q CA 0.194 55.964 55.803 -0.056 0.000 0.910 111 Q CB -0.300 28.447 28.738 0.015 0.000 1.276 111 Q HN 0.607 nan 8.270 nan 0.000 0.489 112 M N 2.412 121.942 119.600 -0.116 0.000 2.073 112 M HA 0.167 4.647 4.480 -0.001 0.000 0.218 112 M C -1.310 175.040 176.300 0.082 0.000 0.949 112 M CA -0.894 54.406 55.300 -0.000 0.000 0.722 112 M CB 0.446 33.060 32.600 0.023 0.000 1.762 112 M HN 0.955 nan 8.290 nan 0.000 0.348 113 H N 1.597 120.671 119.070 0.006 0.000 2.899 113 H HA 0.271 4.826 4.556 -0.001 0.000 0.303 113 H C -1.825 173.595 175.328 0.154 0.000 1.042 113 H CA 0.825 56.918 56.048 0.076 0.000 1.479 113 H CB 0.254 30.070 29.762 0.091 0.000 1.493 113 H HN 0.495 nan 8.280 nan 0.000 0.534 114 Y N 4.078 124.269 120.300 -0.182 0.000 2.327 114 Y HA 0.261 4.811 4.550 -0.000 0.000 0.325 114 Y C -0.897 174.905 175.900 -0.164 0.000 0.999 114 Y CA -0.679 57.351 58.100 -0.118 0.000 1.195 114 Y CB 1.026 39.472 38.460 -0.023 0.000 1.132 114 Y HN 0.644 nan 8.280 nan 0.000 0.455 115 E N 6.954 127.217 120.200 0.104 0.000 2.183 115 E HA 0.168 4.517 4.350 -0.001 0.000 0.250 115 E C 0.102 176.823 176.600 0.201 0.000 0.901 115 E CA -0.244 56.230 56.400 0.123 0.000 0.741 115 E CB 1.451 31.146 29.700 -0.008 0.000 1.182 115 E HN 0.813 nan 8.360 nan 0.000 0.425 116 L N 2.205 123.648 121.223 0.366 0.000 2.622 116 L HA -0.058 4.282 4.340 -0.001 0.000 0.233 116 L C 1.988 178.951 176.870 0.155 0.000 1.156 116 L CA 0.260 55.290 54.840 0.317 0.000 0.866 116 L CB -0.038 42.228 42.059 0.344 0.000 0.980 116 L HN 0.615 nan 8.230 nan 0.000 0.448 117 A N 0.358 123.246 122.820 0.114 0.000 1.908 117 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 117 A C 2.101 179.721 177.584 0.060 0.000 1.181 117 A CA 2.307 54.386 52.037 0.069 0.000 0.627 117 A CB -0.413 18.614 19.000 0.045 0.000 0.818 117 A HN 0.357 nan 8.150 nan 0.000 0.445 118 K N -0.708 119.734 120.400 0.069 0.000 2.706 118 K HA 0.432 4.752 4.320 -0.001 0.000 0.203 118 K C -0.088 176.582 176.600 0.116 0.000 1.102 118 K CA 0.660 56.992 56.287 0.074 0.000 1.058 118 K CB -0.862 31.659 32.500 0.034 0.000 0.779 118 K HN 0.445 nan 8.250 nan 0.000 0.483 119 D N -1.283 119.173 120.400 0.094 0.000 2.911 119 D HA -0.184 4.455 4.640 -0.001 0.000 0.227 119 D C -0.197 176.069 176.300 -0.056 0.000 1.164 119 D CA 0.885 54.901 54.000 0.027 0.000 0.782 119 D CB -2.344 38.493 40.800 0.061 0.000 1.094 119 D HN 0.676 nan 8.370 nan 0.000 0.425 120 F N 0.288 120.111 119.950 -0.213 0.000 2.384 120 F HA 0.484 5.010 4.527 -0.001 0.000 0.338 120 F C 0.420 176.021 175.800 -0.331 0.000 1.103 120 F CA -0.451 57.440 58.000 -0.182 0.000 1.157 120 F CB 0.820 39.760 39.000 -0.100 0.000 1.167 120 F HN -0.219 nan 8.300 nan 0.000 0.529 121 V N 4.997 124.556 119.914 -0.592 0.000 2.876 121 V HA 0.622 4.742 4.120 -0.001 0.000 0.312 121 V C -1.079 174.788 176.094 -0.379 0.000 1.085 121 V CA -0.903 61.127 62.300 -0.450 0.000 0.945 121 V CB 1.905 33.398 31.823 -0.549 0.000 1.017 121 V HN 0.488 nan 8.190 nan 0.000 0.428 122 V N 4.671 124.498 119.914 -0.146 0.000 2.577 122 V HA 0.383 4.503 4.120 -0.001 0.000 0.294 122 V C -0.439 175.640 176.094 -0.025 0.000 1.052 122 V CA -0.296 61.989 62.300 -0.024 0.000 0.891 122 V CB 1.786 33.727 31.823 0.196 0.000 1.017 122 V HN 0.662 nan 8.190 nan 0.000 0.436 123 L N 3.699 124.874 121.223 -0.080 0.000 2.399 123 L HA 0.735 5.075 4.340 -0.001 0.000 0.266 123 L C 0.115 176.999 176.870 0.024 0.000 1.114 123 L CA 0.131 54.944 54.840 -0.045 0.000 0.804 123 L CB 1.898 43.898 42.059 -0.098 0.000 1.146 123 L HN 0.665 nan 8.230 nan 0.000 0.451 124 T N 0.364 114.944 114.554 0.043 0.000 3.105 124 T HA 0.550 4.899 4.350 -0.001 0.000 0.321 124 T C -0.402 174.343 174.700 0.074 0.000 1.135 124 T CA -0.326 61.812 62.100 0.064 0.000 1.053 124 T CB 1.762 70.667 68.868 0.063 0.000 1.133 124 T HN 1.024 nan 8.240 nan 0.000 0.463 125 G N 1.234 110.080 108.800 0.077 0.000 3.396 125 G HA2 0.250 4.210 3.960 -0.001 0.000 0.682 125 G HA3 0.250 4.210 3.960 -0.001 0.000 0.682 125 G C 0.318 175.276 174.900 0.097 0.000 0.924 125 G CA 0.293 45.442 45.100 0.082 0.000 0.770 125 G HN 2.216 nan 8.290 nan 0.000 0.484 126 N N -1.664 117.092 118.700 0.094 0.000 2.699 126 N HA 0.237 4.977 4.740 -0.001 0.000 0.256 126 N C 1.160 176.764 175.510 0.156 0.000 0.993 126 N CA 2.076 55.196 53.050 0.116 0.000 0.759 126 N CB -1.043 37.517 38.487 0.121 0.000 0.906 126 N HN 2.532 nan 8.380 nan 0.000 0.541 127 A N -0.198 122.687 122.820 0.109 0.000 2.310 127 A HA 0.746 5.065 4.320 -0.001 0.000 0.299 127 A C -0.127 177.507 177.584 0.082 0.000 1.147 127 A CA -0.062 52.019 52.037 0.073 0.000 0.818 127 A CB 0.725 19.748 19.000 0.038 0.000 1.096 127 A HN 1.915 nan 8.150 nan 0.000 0.495 128 Y N 1.369 121.547 120.300 -0.202 0.000 2.389 128 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 128 Y C -0.685 175.060 175.900 -0.260 0.000 1.168 128 Y CA -0.799 57.158 58.100 -0.238 0.000 1.383 128 Y CB 0.234 38.531 38.460 -0.272 0.000 1.146 128 Y HN 0.959 nan 8.280 nan 0.000 0.503 129 L N 4.745 125.753 121.223 -0.359 0.000 2.404 129 L HA 0.468 4.808 4.340 -0.001 0.000 0.277 129 L C 0.524 177.126 176.870 -0.447 0.000 1.184 129 L CA -0.060 54.539 54.840 -0.401 0.000 1.013 129 L CB 0.017 41.930 42.059 -0.245 0.000 1.318 129 L HN 0.785 nan 8.230 nan 0.000 0.435 130 Q N 1.782 121.118 119.800 -0.772 0.000 2.364 130 Q HA 0.254 4.593 4.340 -0.001 0.000 0.267 130 Q C 0.028 175.899 176.000 -0.215 0.000 0.999 130 Q CA 0.348 55.861 55.803 -0.482 0.000 0.886 130 Q CB 0.530 28.957 28.738 -0.518 0.000 1.243 130 Q HN 0.866 nan 8.270 nan 0.000 0.415 131 Q N 3.799 123.537 119.800 -0.104 0.000 2.855 131 Q HA 0.111 4.451 4.340 -0.001 0.000 0.297 131 Q C -1.254 174.726 176.000 -0.033 0.000 0.740 131 Q CA -0.181 55.581 55.803 -0.068 0.000 1.027 131 Q CB 1.119 29.822 28.738 -0.059 0.000 1.482 131 Q HN 0.656 nan 8.270 nan 0.000 0.373 132 V N 2.978 122.882 119.914 -0.016 0.000 2.621 132 V HA -0.158 3.962 4.120 -0.001 0.000 0.300 132 V C 1.280 177.370 176.094 -0.007 0.000 1.031 132 V CA 1.589 63.889 62.300 0.001 0.000 1.210 132 V CB 0.526 32.359 31.823 0.016 0.000 0.864 132 V HN 0.669 nan 8.190 nan 0.000 0.477 133 D N 4.892 125.289 120.400 -0.006 0.000 2.106 133 D HA -0.126 4.513 4.640 -0.001 0.000 0.191 133 D C 1.138 177.440 176.300 0.002 0.000 0.997 133 D CA 1.647 55.646 54.000 -0.001 0.000 0.834 133 D CB -0.453 40.344 40.800 -0.006 0.000 0.956 133 D HN 0.594 nan 8.370 nan 0.000 0.448 134 S N -0.484 115.212 115.700 -0.007 0.000 2.617 134 S HA 0.220 4.690 4.470 -0.001 0.000 0.255 134 S C 0.557 175.166 174.600 0.015 0.000 1.318 134 S CA -0.042 58.156 58.200 -0.004 0.000 0.978 134 S CB 0.418 63.605 63.200 -0.022 0.000 0.961 134 S HN 0.554 nan 8.310 nan 0.000 0.582 135 N N -1.545 117.174 118.700 0.032 0.000 2.425 135 N HA 0.163 4.903 4.740 -0.001 0.000 0.237 135 N C -0.341 175.255 175.510 0.143 0.000 1.406 135 N CA 0.082 53.201 53.050 0.115 0.000 1.198 135 N CB -0.401 38.161 38.487 0.125 0.000 1.331 135 N HN 0.637 nan 8.380 nan 0.000 0.550 136 I N 0.627 121.232 120.570 0.058 0.000 2.880 136 I HA 0.438 4.607 4.170 -0.001 0.000 0.296 136 I C 0.844 177.052 176.117 0.151 0.000 1.220 136 I CA 0.939 62.267 61.300 0.048 0.000 1.435 136 I CB -0.640 37.346 38.000 -0.024 0.000 1.339 136 I HN 0.369 nan 8.210 nan 0.000 0.583 137 K N 5.094 125.564 120.400 0.116 0.000 2.987 137 K HA 0.705 5.024 4.320 -0.001 0.000 0.224 137 K C 0.003 176.640 176.600 0.060 0.000 1.209 137 K CA 0.127 56.503 56.287 0.148 0.000 0.971 137 K CB 0.615 33.164 32.500 0.081 0.000 1.252 137 K HN 2.380 nan 8.250 nan 0.000 0.580 138 G N -0.827 108.003 108.800 0.050 0.000 3.310 138 G HA2 0.610 4.569 3.960 -0.001 0.000 0.176 138 G HA3 0.610 4.569 3.960 -0.001 0.000 0.176 138 G C 0.548 175.482 174.900 0.056 0.000 1.307 138 G CA 1.129 46.252 45.100 0.038 0.000 0.935 138 G HN 0.743 nan 8.290 nan 0.000 0.628 139 D N -1.681 118.761 120.400 0.070 0.000 2.335 139 D HA 0.334 4.974 4.640 -0.001 0.000 0.284 139 D C 0.709 177.070 176.300 0.102 0.000 1.096 139 D CA 0.377 54.426 54.000 0.083 0.000 0.844 139 D CB 0.526 41.376 40.800 0.082 0.000 1.454 139 D HN 0.294 nan 8.370 nan 0.000 0.526 140 K N 1.195 121.680 120.400 0.141 0.000 2.764 140 K HA 0.429 4.749 4.320 -0.001 0.000 0.239 140 K C -1.667 175.054 176.600 0.201 0.000 1.048 140 K CA -0.310 56.089 56.287 0.186 0.000 1.057 140 K CB 0.939 33.585 32.500 0.244 0.000 1.251 140 K HN 0.254 nan 8.250 nan 0.000 0.524 141 I N 3.812 124.426 120.570 0.073 0.000 2.301 141 I HA 0.106 4.276 4.170 -0.001 0.000 0.292 141 I C 0.709 176.812 176.117 -0.023 0.000 1.046 141 I CA -0.397 60.898 61.300 -0.007 0.000 1.282 141 I CB 1.392 39.346 38.000 -0.077 0.000 1.409 141 I HN 0.461 nan 8.210 nan 0.000 0.484 142 T N 3.047 117.599 114.554 -0.003 0.000 2.902 142 T HA 0.543 4.893 4.350 -0.001 0.000 0.283 142 T C -0.923 173.641 174.700 -0.225 0.000 1.009 142 T CA -0.644 61.399 62.100 -0.095 0.000 1.051 142 T CB 1.793 70.734 68.868 0.121 0.000 0.999 142 T HN 0.414 nan 8.240 nan 0.000 0.474 143 Y N 1.157 121.052 120.300 -0.674 0.000 2.358 143 Y HA 0.521 5.071 4.550 -0.000 0.000 0.324 143 Y C -1.233 174.239 175.900 -0.713 0.000 1.123 143 Y CA -1.263 56.498 58.100 -0.565 0.000 1.067 143 Y CB 0.894 39.060 38.460 -0.489 0.000 1.230 143 Y HN 0.992 nan 8.280 nan 0.000 0.429 144 L N 5.729 126.670 121.223 -0.470 0.000 2.276 144 L HA 0.875 5.214 4.340 -0.001 0.000 0.286 144 L C 0.881 177.627 176.870 -0.207 0.000 1.024 144 L CA 0.160 54.878 54.840 -0.204 0.000 0.826 144 L CB -0.021 42.024 42.059 -0.024 0.000 1.211 144 L HN 1.094 nan 8.230 nan 0.000 0.422 145 V N 3.312 123.284 119.914 0.095 0.000 2.427 145 V HA -0.084 4.036 4.120 -0.001 0.000 0.248 145 V C 2.567 178.697 176.094 0.060 0.000 1.051 145 V CA 3.137 65.590 62.300 0.254 0.000 1.048 145 V CB -1.003 30.982 31.823 0.270 0.000 0.666 145 V HN 1.072 nan 8.190 nan 0.000 0.456 146 K N -0.374 120.046 120.400 0.033 0.000 2.217 146 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 146 K C 1.982 178.571 176.600 -0.018 0.000 1.051 146 K CA 1.574 57.872 56.287 0.018 0.000 0.952 146 K CB -0.389 32.130 32.500 0.031 0.000 0.736 146 K HN 0.730 nan 8.250 nan 0.000 0.453 147 E N -1.037 119.132 120.200 -0.052 0.000 2.230 147 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 147 E C 0.364 176.893 176.600 -0.118 0.000 0.987 147 E CA 0.562 56.917 56.400 -0.074 0.000 0.841 147 E CB 0.339 29.996 29.700 -0.073 0.000 0.783 147 E HN 0.521 nan 8.360 nan 0.000 0.481 148 Q N -1.540 118.145 119.800 -0.190 0.000 2.461 148 Q HA -0.213 4.127 4.340 -0.001 0.000 0.298 148 Q C -1.161 174.676 176.000 -0.272 0.000 1.399 148 Q CA 1.247 56.911 55.803 -0.232 0.000 0.778 148 Q CB -1.732 26.936 28.738 -0.117 0.000 1.130 148 Q HN 0.154 nan 8.270 nan 0.000 0.407 149 K N 0.089 120.259 120.400 -0.385 0.000 2.482 149 K HA 0.937 5.256 4.320 -0.001 0.000 0.257 149 K C -0.494 175.854 176.600 -0.420 0.000 0.969 149 K CA 0.009 56.111 56.287 -0.309 0.000 0.842 149 K CB 1.695 34.084 32.500 -0.186 0.000 1.359 149 K HN 0.254 nan 8.250 nan 0.000 0.441 150 M N 1.166 120.598 119.600 -0.280 0.000 2.531 150 M HA 0.449 4.929 4.480 -0.001 0.000 0.286 150 M C -1.037 175.156 176.300 -0.178 0.000 1.232 150 M CA -0.714 54.439 55.300 -0.246 0.000 0.877 150 M CB 2.841 35.320 32.600 -0.202 0.000 1.726 150 M HN 0.744 nan 8.290 nan 0.000 0.463 151 Q N 0.533 120.230 119.800 -0.173 0.000 2.495 151 Q HA 0.917 5.256 4.340 -0.001 0.000 0.287 151 Q C -1.496 174.299 176.000 -0.341 0.000 1.078 151 Q CA -1.024 54.624 55.803 -0.259 0.000 0.793 151 Q CB 3.206 31.816 28.738 -0.214 0.000 1.459 151 Q HN 0.810 nan 8.270 nan 0.000 0.422 152 A N 0.896 123.352 122.820 -0.606 0.000 2.539 152 A HA 0.892 5.211 4.320 -0.001 0.000 0.296 152 A C -1.796 175.279 177.584 -0.849 0.000 1.073 152 A CA -0.430 51.311 52.037 -0.493 0.000 0.700 152 A CB 1.173 20.035 19.000 -0.231 0.000 1.296 152 A HN 0.524 nan 8.150 nan 0.000 0.405 153 F N 0.120 120.073 119.950 0.006 0.000 2.626 153 F HA 0.741 5.267 4.527 -0.001 0.000 0.311 153 F C 0.458 176.265 175.800 0.012 0.000 1.088 153 F CA -0.214 57.793 58.000 0.011 0.000 0.949 153 F CB 2.646 41.656 39.000 0.017 0.000 1.322 153 F HN 0.740 nan 8.300 nan 0.000 0.461 154 S N -0.561 115.266 115.700 0.212 0.000 2.546 154 S HA 0.667 5.136 4.470 -0.001 0.000 0.274 154 S C -1.924 172.739 174.600 0.104 0.000 1.121 154 S CA -1.058 57.215 58.200 0.123 0.000 0.887 154 S CB 2.014 65.257 63.200 0.073 0.000 1.094 154 S HN 0.431 nan 8.310 nan 0.000 0.474 155 D N 1.594 122.037 120.400 0.072 0.000 2.255 155 D HA 0.499 5.138 4.640 -0.001 0.000 0.249 155 D C 0.293 176.617 176.300 0.040 0.000 1.078 155 D CA -0.272 53.758 54.000 0.050 0.000 0.896 155 D CB 0.623 41.445 40.800 0.037 0.000 1.194 155 D HN 0.848 nan 8.370 nan 0.000 0.429 156 K N 1.330 121.750 120.400 0.033 0.000 2.036 156 K HA 0.406 4.725 4.320 -0.001 0.000 0.246 156 K C 1.007 177.620 176.600 0.022 0.000 1.148 156 K CA 0.517 56.821 56.287 0.027 0.000 1.200 156 K CB -0.937 31.576 32.500 0.023 0.000 0.964 156 K HN 0.723 nan 8.250 nan 0.000 0.364 157 G N -1.193 107.621 108.800 0.023 0.000 4.081 157 G HA2 0.350 4.310 3.960 -0.001 0.000 0.192 157 G HA3 0.350 4.310 3.960 -0.001 0.000 0.192 157 G C 0.561 175.472 174.900 0.019 0.000 0.917 157 G CA 0.621 45.733 45.100 0.019 0.000 0.915 157 G HN 1.102 nan 8.290 nan 0.000 0.330 158 K N -0.046 120.368 120.400 0.023 0.000 2.258 158 K HA 1.024 5.344 4.320 -0.001 0.000 0.236 158 K C -0.214 176.401 176.600 0.025 0.000 1.008 158 K CA 0.468 56.769 56.287 0.022 0.000 0.869 158 K CB 0.881 33.396 32.500 0.025 0.000 1.171 158 K HN 1.388 nan 8.250 nan 0.000 0.447 159 R N -0.289 120.223 120.500 0.020 0.000 2.837 159 R HA 0.742 5.082 4.340 -0.001 0.000 0.271 159 R C -0.589 175.719 176.300 0.013 0.000 0.993 159 R CA -0.196 55.915 56.100 0.018 0.000 0.931 159 R CB 0.722 31.029 30.300 0.011 0.000 1.206 159 R HN 0.850 nan 8.270 nan 0.000 0.474 160 V N 2.187 122.106 119.914 0.008 0.000 2.479 160 V HA 0.362 4.482 4.120 -0.001 0.000 0.281 160 V C 0.178 176.267 176.094 -0.008 0.000 1.031 160 V CA -0.106 62.192 62.300 -0.003 0.000 1.038 160 V CB 1.087 32.895 31.823 -0.026 0.000 0.981 160 V HN 0.883 nan 8.190 nan 0.000 0.478 161 T N 4.139 118.691 114.554 -0.004 0.000 2.779 161 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 161 T C -0.028 174.673 174.700 0.001 0.000 0.987 161 T CA -0.432 61.664 62.100 -0.006 0.000 0.966 161 T CB 1.294 70.155 68.868 -0.012 0.000 0.933 161 T HN 0.759 nan 8.240 nan 0.000 0.442 162 T N 2.147 116.700 114.554 -0.002 0.000 2.881 162 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 162 T C -0.226 174.477 174.700 0.005 0.000 1.000 162 T CA -0.822 61.280 62.100 0.004 0.000 0.978 162 T CB 1.546 70.407 68.868 -0.012 0.000 0.997 162 T HN 0.635 nan 8.240 nan 0.000 0.443 163 V N 1.711 121.634 119.914 0.016 0.000 2.864 163 V HA 0.753 4.872 4.120 -0.001 0.000 0.314 163 V C -0.464 175.638 176.094 0.013 0.000 1.073 163 V CA -0.914 61.394 62.300 0.013 0.000 0.956 163 V CB 1.815 33.647 31.823 0.015 0.000 1.023 163 V HN 0.847 nan 8.190 nan 0.000 0.435 164 L N 4.053 125.280 121.223 0.006 0.000 3.016 164 L HA 0.722 5.061 4.340 -0.001 0.000 0.267 164 L C 0.735 177.608 176.870 0.004 0.000 1.182 164 L CA 0.977 55.818 54.840 0.002 0.000 0.997 164 L CB 0.631 42.688 42.059 -0.005 0.000 1.354 164 L HN 1.261 nan 8.230 nan 0.000 0.569 165 V N 0.000 119.919 119.914 0.008 0.000 2.409 165 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 165 V CA 0.000 62.306 62.300 0.009 0.000 1.235 165 V CB 0.000 31.830 31.823 0.012 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556