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 3fbk_1_A DATA FIRST_RESID 32 DATA SEQUENCE QGAGQLRLSI DAQDRVLLLH IIEGKGLISK QPGTCDPYVK ISLIPEDSRL DATA SEQUENCE RHQKTQTVPD CRDPAFHEHF FFPVQEEDDQ KRLLVTVWNR ASQSRQSGLI DATA SEQUENCE GCXSFGVKSL LTXXKEISGW YYLLGEHLGR TKHLKVARRR 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 32 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 32 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 33 G N -0.257 108.499 108.800 -0.073 0.000 2.437 33 G HA2 0.601 4.510 3.960 -0.085 0.000 0.315 33 G HA3 0.601 4.510 3.960 -0.085 0.000 0.315 33 G C -0.047 174.855 174.900 0.004 0.000 1.210 33 G CA -0.344 44.734 45.100 -0.036 0.000 0.943 33 G HN 0.777 nan 8.290 nan 0.000 0.471 34 A N 1.685 124.514 122.820 0.015 0.000 2.370 34 A HA 0.699 4.968 4.320 -0.085 0.000 0.238 34 A C 1.267 178.878 177.584 0.043 0.000 1.289 34 A CA 0.739 52.780 52.037 0.007 0.000 0.885 34 A CB -0.622 18.358 19.000 -0.034 0.000 0.961 34 A HN 2.230 nan 8.150 nan 0.000 0.499 35 G N -1.134 107.724 108.800 0.096 0.000 2.353 35 G HA2 0.273 4.181 3.960 -0.085 0.000 0.615 35 G HA3 0.273 4.181 3.960 -0.085 0.000 0.615 35 G C -1.419 173.587 174.900 0.176 0.000 1.280 35 G CA -0.909 44.262 45.100 0.118 0.000 1.000 35 G HN 0.409 nan 8.290 nan 0.000 0.516 36 Q N -1.301 118.607 119.800 0.179 0.000 2.394 36 Q HA 0.821 5.110 4.340 -0.085 0.000 0.273 36 Q C -0.804 175.423 176.000 0.378 0.000 1.089 36 Q CA -0.708 55.238 55.803 0.239 0.000 0.812 36 Q CB 2.691 31.517 28.738 0.148 0.000 1.353 36 Q HN 0.870 nan 8.270 nan 0.000 0.438 37 L N 0.785 122.187 121.223 0.298 0.000 2.386 37 L HA 0.581 4.870 4.340 -0.085 0.000 0.271 37 L C -1.340 175.449 176.870 -0.135 0.000 0.993 37 L CA -0.436 54.467 54.840 0.105 0.000 0.819 37 L CB 1.859 43.950 42.059 0.053 0.000 1.294 37 L HN 0.591 nan 8.230 nan 0.000 0.414 38 R N 4.882 124.999 120.500 -0.638 0.000 2.255 38 R HA 0.741 5.029 4.340 -0.085 0.000 0.326 38 R C -1.560 174.431 176.300 -0.515 0.000 0.986 38 R CA -0.515 55.014 56.100 -0.951 0.000 0.847 38 R CB 0.641 29.866 30.300 -1.791 0.000 1.111 38 R HN 0.678 nan 8.270 nan 0.000 0.452 39 L N 0.123 121.156 121.223 -0.317 0.000 2.502 39 L HA 0.698 4.987 4.340 -0.085 0.000 0.253 39 L C -1.016 175.721 176.870 -0.222 0.000 1.070 39 L CA -0.809 53.857 54.840 -0.290 0.000 0.871 39 L CB 1.885 43.792 42.059 -0.253 0.000 1.487 39 L HN 0.390 nan 8.230 nan 0.000 0.408 40 S N -0.076 115.498 115.700 -0.210 0.000 2.548 40 S HA 0.896 5.314 4.470 -0.085 0.000 0.276 40 S C -1.332 173.157 174.600 -0.185 0.000 1.129 40 S CA -0.449 57.664 58.200 -0.146 0.000 0.931 40 S CB 0.900 64.082 63.200 -0.030 0.000 1.068 40 S HN 0.660 nan 8.310 nan 0.000 0.480 41 I N 3.268 123.695 120.570 -0.240 0.000 2.534 41 I HA 0.461 4.580 4.170 -0.085 0.000 0.288 41 I C -1.421 174.588 176.117 -0.181 0.000 1.077 41 I CA -0.607 60.532 61.300 -0.268 0.000 1.051 41 I CB 2.235 39.944 38.000 -0.483 0.000 1.234 41 I HN 0.552 nan 8.210 nan 0.000 0.425 42 D N 4.670 124.997 120.400 -0.122 0.000 2.732 42 D HA 0.728 5.317 4.640 -0.085 0.000 0.229 42 D C -1.235 175.036 176.300 -0.048 0.000 1.152 42 D CA -0.286 53.672 54.000 -0.071 0.000 0.854 42 D CB 2.477 43.256 40.800 -0.036 0.000 1.590 42 D HN 0.609 nan 8.370 nan 0.000 0.468 43 A N 2.789 125.594 122.820 -0.025 0.000 2.317 43 A HA 0.657 4.926 4.320 -0.085 0.000 0.327 43 A C -0.790 176.809 177.584 0.025 0.000 1.178 43 A CA -0.573 51.465 52.037 0.002 0.000 0.817 43 A CB 1.412 20.410 19.000 -0.002 0.000 1.189 43 A HN 0.339 nan 8.150 nan 0.000 0.489 44 Q N 1.980 121.810 119.800 0.050 0.000 2.533 44 Q HA 0.260 4.548 4.340 -0.085 0.000 0.251 44 Q C -1.457 174.579 176.000 0.059 0.000 0.966 44 Q CA -0.121 55.715 55.803 0.056 0.000 0.714 44 Q CB 1.076 29.861 28.738 0.078 0.000 1.284 44 Q HN 0.847 nan 8.270 nan 0.000 0.478 45 D N 2.917 123.343 120.400 0.044 0.000 2.812 45 D HA -0.216 4.373 4.640 -0.085 0.000 0.237 45 D C -0.219 176.111 176.300 0.050 0.000 1.162 45 D CA 0.971 54.996 54.000 0.040 0.000 0.740 45 D CB -0.512 40.309 40.800 0.035 0.000 1.000 45 D HN 0.735 nan 8.370 nan 0.000 0.416 46 R N -2.574 117.957 120.500 0.051 0.000 3.641 46 R HA -0.213 4.076 4.340 -0.085 0.000 0.286 46 R C -0.673 175.680 176.300 0.088 0.000 1.153 46 R CA 0.851 56.989 56.100 0.062 0.000 0.775 46 R CB -1.698 28.634 30.300 0.054 0.000 1.215 46 R HN 0.224 nan 8.270 nan 0.000 0.474 47 V N 1.804 121.778 119.914 0.099 0.000 2.447 47 V HA 0.328 4.397 4.120 -0.085 0.000 0.292 47 V C 0.393 176.572 176.094 0.140 0.000 1.021 47 V CA -0.646 61.742 62.300 0.147 0.000 0.850 47 V CB 1.911 33.835 31.823 0.169 0.000 1.005 47 V HN 0.120 nan 8.190 nan 0.000 0.426 48 L N 5.495 126.809 121.223 0.151 0.000 2.319 48 L HA 0.426 4.715 4.340 -0.085 0.000 0.280 48 L C -0.377 176.515 176.870 0.035 0.000 1.099 48 L CA -0.426 54.458 54.840 0.073 0.000 0.828 48 L CB 1.120 43.205 42.059 0.044 0.000 1.150 48 L HN 0.451 nan 8.230 nan 0.000 0.442 49 L N 5.784 126.967 121.223 -0.067 0.000 2.277 49 L HA 0.490 4.779 4.340 -0.085 0.000 0.284 49 L C -0.822 175.947 176.870 -0.168 0.000 1.028 49 L CA -0.194 54.501 54.840 -0.242 0.000 0.835 49 L CB 0.949 42.877 42.059 -0.218 0.000 1.215 49 L HN 0.333 nan 8.230 nan 0.000 0.425 50 L N 5.260 126.407 121.223 -0.128 0.000 2.317 50 L HA 0.487 4.775 4.340 -0.085 0.000 0.281 50 L C -0.205 176.693 176.870 0.047 0.000 1.024 50 L CA -0.199 54.611 54.840 -0.050 0.000 0.810 50 L CB 1.381 43.422 42.059 -0.029 0.000 1.240 50 L HN 0.582 nan 8.230 nan 0.000 0.427 51 H N 3.461 122.449 119.070 -0.138 0.000 2.792 51 H HA 0.446 4.950 4.556 -0.087 0.000 0.298 51 H C -1.066 174.145 175.328 -0.195 0.000 1.042 51 H CA -0.946 54.954 56.048 -0.248 0.000 1.300 51 H CB 0.968 30.567 29.762 -0.271 0.000 1.431 51 H HN 0.450 nan 8.280 nan 0.000 0.496 52 I N 7.152 127.712 120.570 -0.015 0.000 2.308 52 I HA 0.011 4.129 4.170 -0.085 0.000 0.293 52 I C 0.907 176.903 176.117 -0.201 0.000 1.078 52 I CA 0.249 61.475 61.300 -0.123 0.000 1.292 52 I CB 0.458 38.421 38.000 -0.062 0.000 1.423 52 I HN 0.666 nan 8.210 nan 0.000 0.493 53 I N 4.845 125.147 120.570 -0.445 0.000 2.272 53 I HA 0.015 4.134 4.170 -0.085 0.000 0.235 53 I C 0.682 176.541 176.117 -0.430 0.000 1.071 53 I CA 0.720 61.669 61.300 -0.586 0.000 1.374 53 I CB -0.003 37.581 38.000 -0.693 0.000 1.121 53 I HN 0.611 nan 8.210 nan 0.000 0.420 54 E N -0.142 119.870 120.200 -0.314 0.000 2.437 54 E HA 0.595 4.894 4.350 -0.085 0.000 0.280 54 E C -0.949 175.636 176.600 -0.026 0.000 1.044 54 E CA -1.051 55.255 56.400 -0.157 0.000 0.826 54 E CB 1.605 31.193 29.700 -0.186 0.000 1.358 54 E HN 0.098 nan 8.360 nan 0.000 0.459 55 G N 0.157 109.033 108.800 0.126 0.000 2.537 55 G HA2 0.618 4.527 3.960 -0.085 0.000 0.308 55 G HA3 0.618 4.527 3.960 -0.085 0.000 0.308 55 G C -1.497 173.590 174.900 0.313 0.000 1.237 55 G CA -0.776 44.480 45.100 0.260 0.000 0.968 55 G HN 0.466 nan 8.290 nan 0.000 0.481 56 K N -0.498 120.099 120.400 0.329 0.000 2.523 56 K HA 0.506 4.775 4.320 -0.085 0.000 0.257 56 K C 0.413 177.066 176.600 0.087 0.000 0.932 56 K CA -0.106 56.283 56.287 0.169 0.000 0.812 56 K CB 1.533 34.049 32.500 0.027 0.000 1.326 56 K HN 1.554 nan 8.250 nan 0.000 0.433 57 G N 3.444 112.266 108.800 0.038 0.000 2.341 57 G HA2 -0.258 3.650 3.960 -0.085 0.000 0.292 57 G HA3 -0.258 3.650 3.960 -0.085 0.000 0.292 57 G C 0.024 174.950 174.900 0.043 0.000 1.021 57 G CA 0.490 45.606 45.100 0.026 0.000 0.905 57 G HN 0.447 nan 8.290 nan 0.000 0.508 58 L N -0.130 121.126 121.223 0.055 0.000 2.540 58 L HA 0.187 4.476 4.340 -0.085 0.000 0.276 58 L C 0.730 177.618 176.870 0.029 0.000 1.212 58 L CA -0.061 54.809 54.840 0.050 0.000 0.893 58 L CB 0.325 42.420 42.059 0.061 0.000 1.138 58 L HN 0.049 nan 8.230 nan 0.000 0.491 59 I N 2.973 123.553 120.570 0.017 0.000 2.382 59 I HA 0.203 4.322 4.170 -0.085 0.000 0.286 59 I C 0.011 176.125 176.117 -0.006 0.000 1.002 59 I CA -0.161 61.142 61.300 0.005 0.000 1.135 59 I CB 1.573 39.573 38.000 -0.001 0.000 1.288 59 I HN 0.558 nan 8.210 nan 0.000 0.448 60 S N 6.236 121.937 115.700 0.001 0.000 2.530 60 S HA 0.358 4.777 4.470 -0.085 0.000 0.322 60 S C 0.802 175.402 174.600 0.000 0.000 1.085 60 S CA -0.856 57.343 58.200 -0.002 0.000 1.096 60 S CB 1.882 65.091 63.200 0.016 0.000 0.988 60 S HN 0.622 nan 8.310 nan 0.000 0.466 61 K N 2.584 122.979 120.400 -0.008 0.000 2.504 61 K HA -0.028 4.241 4.320 -0.085 0.000 0.195 61 K C -0.051 176.553 176.600 0.007 0.000 1.036 61 K CA 0.489 56.773 56.287 -0.004 0.000 0.984 61 K CB -0.263 32.230 32.500 -0.012 0.000 0.788 61 K HN 0.717 nan 8.250 nan 0.000 0.488 62 Q N 3.028 122.837 119.800 0.015 0.000 2.314 62 Q HA 0.198 4.487 4.340 -0.085 0.000 0.258 62 Q C -2.157 173.858 176.000 0.025 0.000 0.954 62 Q CA -1.977 53.841 55.803 0.025 0.000 0.890 62 Q CB 0.800 29.561 28.738 0.040 0.000 1.210 62 Q HN 0.182 nan 8.270 nan 0.000 0.410 63 P HA 0.240 nan 4.420 nan 0.000 0.276 63 P C -0.109 177.207 177.300 0.028 0.000 1.243 63 P CA 0.280 63.393 63.100 0.023 0.000 0.768 63 P CB 1.056 32.768 31.700 0.020 0.000 0.856 64 G N 2.295 111.111 108.800 0.027 0.000 2.315 64 G HA2 0.073 3.982 3.960 -0.085 0.000 0.296 64 G HA3 0.073 3.982 3.960 -0.085 0.000 0.296 64 G C -0.466 174.455 174.900 0.034 0.000 1.289 64 G CA -0.269 44.849 45.100 0.031 0.000 0.996 64 G HN 0.736 nan 8.290 nan 0.000 0.487 65 T N -2.432 112.145 114.554 0.039 0.000 2.856 65 T HA 0.424 4.722 4.350 -0.085 0.000 0.306 65 T C 0.515 175.247 174.700 0.053 0.000 1.062 65 T CA 0.418 62.543 62.100 0.042 0.000 1.083 65 T CB 1.322 70.217 68.868 0.044 0.000 0.984 65 T HN 1.842 nan 8.240 nan 0.000 0.542 66 C N 3.264 122.596 119.300 0.053 0.000 2.251 66 C HA 0.450 4.859 4.460 -0.085 0.000 0.323 66 C C -0.745 174.295 174.990 0.083 0.000 1.241 66 C CA -0.660 58.396 59.018 0.064 0.000 1.601 66 C CB -1.333 26.438 27.740 0.052 0.000 2.251 66 C HN 0.871 nan 8.230 nan 0.000 0.488 67 D N 8.787 129.255 120.400 0.114 0.000 2.412 67 D HA 0.268 4.857 4.640 -0.085 0.000 0.276 67 D C -2.546 173.888 176.300 0.224 0.000 1.196 67 D CA -0.694 53.397 54.000 0.151 0.000 0.905 67 D CB 1.447 42.334 40.800 0.145 0.000 1.081 67 D HN 0.498 nan 8.370 nan 0.000 0.502 68 P HA 0.271 nan 4.420 nan 0.000 0.281 68 P C -1.044 176.547 177.300 0.484 0.000 1.249 68 P CA -0.360 62.910 63.100 0.282 0.000 0.810 68 P CB 1.082 32.938 31.700 0.259 0.000 1.008 69 Y N -1.202 119.271 120.300 0.288 0.000 2.597 69 Y HA 0.670 5.165 4.550 -0.091 0.000 0.340 69 Y C -1.682 174.225 175.900 0.012 0.000 1.097 69 Y CA -1.466 56.747 58.100 0.189 0.000 1.037 69 Y CB 0.684 39.246 38.460 0.170 0.000 1.305 69 Y HN 0.076 nan 8.280 nan 0.000 0.463 70 V N 2.597 122.451 119.914 -0.099 0.000 2.459 70 V HA 0.492 4.560 4.120 -0.085 0.000 0.295 70 V C -0.589 175.486 176.094 -0.030 0.000 1.029 70 V CA -0.976 61.196 62.300 -0.213 0.000 0.874 70 V CB 1.522 33.037 31.823 -0.513 0.000 0.985 70 V HN 0.776 nan 8.190 nan 0.000 0.438 71 K N 3.894 124.312 120.400 0.031 0.000 2.292 71 K HA 0.725 4.994 4.320 -0.085 0.000 0.257 71 K C -1.628 174.916 176.600 -0.095 0.000 0.940 71 K CA -0.679 55.640 56.287 0.054 0.000 0.811 71 K CB 1.585 34.239 32.500 0.256 0.000 1.120 71 K HN 0.545 nan 8.250 nan 0.000 0.428 72 I N 2.665 123.133 120.570 -0.170 0.000 2.441 72 I HA 0.345 4.464 4.170 -0.085 0.000 0.295 72 I C -0.318 175.743 176.117 -0.094 0.000 0.994 72 I CA 0.038 61.224 61.300 -0.190 0.000 1.144 72 I CB 1.946 39.790 38.000 -0.259 0.000 1.314 72 I HN 0.782 nan 8.210 nan 0.000 0.445 73 S N 5.132 120.710 115.700 -0.204 0.000 2.661 73 S HA 0.760 5.179 4.470 -0.085 0.000 0.268 73 S C -1.310 173.175 174.600 -0.191 0.000 1.162 73 S CA -1.077 57.041 58.200 -0.136 0.000 0.817 73 S CB 1.007 63.864 63.200 -0.571 0.000 1.141 73 S HN 0.387 nan 8.310 nan 0.000 0.477 74 L N 1.387 122.612 121.223 0.004 0.000 2.342 74 L HA 0.778 5.067 4.340 -0.085 0.000 0.271 74 L C -0.790 176.107 176.870 0.045 0.000 1.008 74 L CA -1.051 53.776 54.840 -0.022 0.000 0.818 74 L CB 1.678 43.772 42.059 0.059 0.000 1.296 74 L HN 0.858 nan 8.230 nan 0.000 0.427 75 I N 0.091 120.671 120.570 0.016 0.000 2.686 75 I HA 0.642 4.761 4.170 -0.085 0.000 0.295 75 I C -2.816 173.318 176.117 0.028 0.000 1.114 75 I CA -2.172 59.150 61.300 0.036 0.000 1.038 75 I CB 2.672 40.684 38.000 0.020 0.000 1.238 75 I HN 0.279 nan 8.210 nan 0.000 0.420 76 P HA 0.378 nan 4.420 nan 0.000 0.286 76 P C -1.323 176.017 177.300 0.066 0.000 1.261 76 P CA -0.064 63.067 63.100 0.051 0.000 0.821 76 P CB 1.689 33.413 31.700 0.040 0.000 1.013 77 E N 1.130 121.382 120.200 0.086 0.000 2.406 77 E HA 0.106 4.405 4.350 -0.085 0.000 0.297 77 E C -1.419 175.236 176.600 0.090 0.000 0.917 77 E CA -0.378 56.079 56.400 0.094 0.000 0.795 77 E CB 1.195 30.973 29.700 0.130 0.000 1.285 77 E HN 0.200 nan 8.360 nan 0.000 0.400 78 D N 2.873 123.308 120.400 0.059 0.000 2.713 78 D HA 0.240 4.829 4.640 -0.085 0.000 0.229 78 D C -1.401 174.910 176.300 0.018 0.000 1.136 78 D CA 0.437 54.461 54.000 0.041 0.000 1.010 78 D CB 0.094 40.912 40.800 0.029 0.000 1.084 78 D HN 0.241 nan 8.370 nan 0.000 0.495 79 S N 1.324 117.028 115.700 0.005 0.000 2.608 79 S HA 0.302 4.721 4.470 -0.085 0.000 0.285 79 S C -0.005 174.474 174.600 -0.201 0.000 1.108 79 S CA -0.715 57.449 58.200 -0.060 0.000 0.858 79 S CB 0.846 64.030 63.200 -0.027 0.000 1.077 79 S HN 0.306 nan 8.310 nan 0.000 0.450 80 R N 2.584 122.873 120.500 -0.352 0.000 2.437 80 R HA 0.312 4.601 4.340 -0.085 0.000 0.257 80 R C 1.349 177.396 176.300 -0.420 0.000 0.927 80 R CA -0.057 55.540 56.100 -0.838 0.000 1.078 80 R CB -0.060 29.851 30.300 -0.649 0.000 1.161 80 R HN 0.592 nan 8.270 nan 0.000 0.529 81 L N 0.492 121.598 121.223 -0.194 0.000 2.129 81 L HA -0.183 4.106 4.340 -0.085 0.000 0.212 81 L C 1.921 178.750 176.870 -0.069 0.000 1.087 81 L CA 1.691 56.471 54.840 -0.100 0.000 0.757 81 L CB -0.244 41.775 42.059 -0.067 0.000 0.896 81 L HN 0.134 nan 8.230 nan 0.000 0.434 82 R N -1.863 118.621 120.500 -0.027 0.000 2.297 82 R HA 0.102 4.391 4.340 -0.085 0.000 0.197 82 R C 0.278 176.629 176.300 0.085 0.000 0.943 82 R CA -0.147 55.918 56.100 -0.058 0.000 1.038 82 R CB -0.137 30.162 30.300 -0.003 0.000 0.957 82 R HN 0.468 nan 8.270 nan 0.000 0.484 83 H N 1.260 120.360 119.070 0.050 0.000 2.897 83 H HA 0.080 4.644 4.556 0.013 0.000 0.347 83 H C 0.042 175.412 175.328 0.071 0.000 1.068 83 H CA 0.213 56.332 56.048 0.117 0.000 1.426 83 H CB 0.665 30.477 29.762 0.083 0.000 1.410 83 H HN 0.043 nan 8.280 nan 0.000 0.597 84 Q N 2.054 121.967 119.800 0.190 0.000 2.389 84 Q HA 0.351 4.640 4.340 -0.085 0.000 0.277 84 Q C -1.004 174.983 176.000 -0.022 0.000 1.082 84 Q CA -1.063 54.809 55.803 0.113 0.000 0.810 84 Q CB 3.206 32.036 28.738 0.153 0.000 1.374 84 Q HN 0.637 nan 8.270 nan 0.000 0.422 85 K N -1.269 119.185 120.400 0.089 0.000 2.509 85 K HA 0.682 4.950 4.320 -0.085 0.000 0.266 85 K C -0.531 176.255 176.600 0.309 0.000 0.987 85 K CA -0.808 55.527 56.287 0.079 0.000 0.868 85 K CB 1.717 34.299 32.500 0.136 0.000 1.421 85 K HN 0.608 nan 8.250 nan 0.000 0.444 86 T N -2.134 112.583 114.554 0.272 0.000 2.852 86 T HA 0.184 4.483 4.350 -0.085 0.000 0.281 86 T C 0.234 175.101 174.700 0.279 0.000 0.993 86 T CA -0.733 61.591 62.100 0.374 0.000 0.933 86 T CB 0.739 69.699 68.868 0.155 0.000 1.187 86 T HN 0.731 nan 8.240 nan 0.000 0.559 87 Q N -0.252 119.732 119.800 0.307 0.000 2.471 87 Q HA 0.398 4.687 4.340 -0.085 0.000 0.223 87 Q C -0.888 175.312 176.000 0.332 0.000 1.045 87 Q CA -0.629 55.320 55.803 0.243 0.000 0.956 87 Q CB 0.019 28.890 28.738 0.221 0.000 1.249 87 Q HN 0.571 nan 8.270 nan 0.000 0.549 88 T N 1.371 116.067 114.554 0.237 0.000 2.749 88 T HA 0.332 4.631 4.350 -0.085 0.000 0.287 88 T C -0.613 174.225 174.700 0.230 0.000 0.970 88 T CA -0.663 61.617 62.100 0.299 0.000 0.980 88 T CB 0.943 69.926 68.868 0.191 0.000 0.924 88 T HN 0.410 nan 8.240 nan 0.000 0.456 89 V N 8.125 128.182 119.914 0.239 0.000 2.353 89 V HA 0.255 4.323 4.120 -0.085 0.000 0.264 89 V C -1.786 174.360 176.094 0.088 0.000 1.049 89 V CA -1.947 60.407 62.300 0.090 0.000 0.896 89 V CB 0.357 32.136 31.823 -0.072 0.000 1.025 89 V HN 0.700 nan 8.190 nan 0.000 0.475 90 P HA 0.086 nan 4.420 nan 0.000 0.271 90 P C 0.013 177.342 177.300 0.047 0.000 1.220 90 P CA 0.263 63.403 63.100 0.067 0.000 0.768 90 P CB 0.510 32.244 31.700 0.057 0.000 0.848 91 D N 1.088 121.520 120.400 0.053 0.000 2.803 91 D HA -0.212 4.377 4.640 -0.085 0.000 0.233 91 D C -1.331 174.986 176.300 0.028 0.000 1.182 91 D CA 0.713 54.737 54.000 0.040 0.000 0.726 91 D CB -1.347 39.473 40.800 0.033 0.000 0.987 91 D HN 0.496 nan 8.370 nan 0.000 0.412 92 C N 2.831 122.148 119.300 0.029 0.000 2.752 92 C HA 0.512 4.921 4.460 -0.085 0.000 0.360 92 C C 1.049 176.050 174.990 0.019 0.000 1.081 92 C CA -0.766 58.259 59.018 0.012 0.000 1.272 92 C CB 1.021 28.751 27.740 -0.015 0.000 1.754 92 C HN 0.537 nan 8.230 nan 0.000 0.483 93 R N 1.798 122.309 120.500 0.020 0.000 2.317 93 R HA 0.143 4.432 4.340 -0.085 0.000 0.208 93 R C -0.656 175.664 176.300 0.034 0.000 0.914 93 R CA 0.552 56.670 56.100 0.030 0.000 1.060 93 R CB 0.162 30.476 30.300 0.025 0.000 1.015 93 R HN 0.702 nan 8.270 nan 0.000 0.498 94 D N 1.221 121.631 120.400 0.016 0.000 2.772 94 D HA 0.112 4.700 4.640 -0.085 0.000 0.326 94 D C -2.551 173.728 176.300 -0.034 0.000 1.207 94 D CA -1.109 52.907 54.000 0.027 0.000 0.777 94 D CB 1.143 41.963 40.800 0.034 0.000 1.169 94 D HN 0.010 nan 8.370 nan 0.000 0.506 95 P HA 0.186 nan 4.420 nan 0.000 0.268 95 P C -0.714 176.281 177.300 -0.509 0.000 1.205 95 P CA -0.279 62.598 63.100 -0.371 0.000 0.771 95 P CB 1.238 32.590 31.700 -0.579 0.000 0.858 96 A N 3.217 125.773 122.820 -0.440 0.000 2.273 96 A HA 0.468 4.737 4.320 -0.085 0.000 0.320 96 A C 0.290 177.668 177.584 -0.344 0.000 1.358 96 A CA -0.559 51.298 52.037 -0.300 0.000 0.910 96 A CB -0.427 18.578 19.000 0.009 0.000 1.159 96 A HN 0.389 nan 8.150 nan 0.000 0.526 97 F N 0.805 120.710 119.950 -0.075 0.000 2.243 97 F HA 0.101 4.580 4.527 -0.080 0.000 0.287 97 F C 1.212 177.062 175.800 0.082 0.000 1.067 97 F CA 0.855 58.867 58.000 0.019 0.000 1.304 97 F CB -0.317 38.691 39.000 0.014 0.000 1.087 97 F HN 0.692 nan 8.300 nan 0.000 0.513 98 H N 1.471 120.659 119.070 0.197 0.000 2.604 98 H HA -0.155 4.350 4.556 -0.085 0.000 0.321 98 H C -0.457 174.957 175.328 0.143 0.000 1.132 98 H CA 0.712 56.852 56.048 0.153 0.000 1.129 98 H CB -1.839 27.998 29.762 0.124 0.000 1.526 98 H HN 0.455 nan 8.280 nan 0.000 0.415 99 E N 0.521 120.833 120.200 0.186 0.000 2.238 99 E HA 0.365 4.664 4.350 -0.085 0.000 0.267 99 E C -0.107 176.402 176.600 -0.151 0.000 0.887 99 E CA -0.732 55.684 56.400 0.026 0.000 0.769 99 E CB 2.079 31.806 29.700 0.045 0.000 1.187 99 E HN 0.267 nan 8.360 nan 0.000 0.416 100 H N 1.944 120.870 119.070 -0.239 0.000 2.472 100 H HA 0.411 4.915 4.556 -0.087 0.000 0.338 100 H C -0.840 174.155 175.328 -0.556 0.000 1.133 100 H CA -0.223 55.660 56.048 -0.276 0.000 1.216 100 H CB 0.926 30.533 29.762 -0.258 0.000 1.497 100 H HN 0.361 nan 8.280 nan 0.000 0.500 101 F N 1.257 121.149 119.950 -0.096 0.000 2.588 101 F HA 0.361 4.837 4.527 -0.086 0.000 0.314 101 F C -0.674 174.943 175.800 -0.305 0.000 1.069 101 F CA -0.763 57.209 58.000 -0.047 0.000 0.931 101 F CB 1.635 40.656 39.000 0.035 0.000 1.260 101 F HN 0.323 nan 8.300 nan 0.000 0.465 102 F N 2.596 122.713 119.950 0.278 0.000 2.500 102 F HA 0.373 4.845 4.527 -0.092 0.000 0.349 102 F C -0.926 174.996 175.800 0.203 0.000 1.127 102 F CA -0.632 57.480 58.000 0.187 0.000 0.998 102 F CB 1.248 40.301 39.000 0.088 0.000 1.237 102 F HN 0.209 nan 8.300 nan 0.000 0.439 103 F N 6.920 126.978 119.950 0.180 0.000 2.311 103 F HA 0.479 4.954 4.527 -0.087 0.000 0.371 103 F C -2.311 173.551 175.800 0.102 0.000 1.083 103 F CA -3.169 54.906 58.000 0.124 0.000 1.113 103 F CB 0.910 39.945 39.000 0.058 0.000 1.349 103 F HN 0.154 nan 8.300 nan 0.000 0.470 104 P HA 0.212 nan 4.420 nan 0.000 0.276 104 P C -1.008 176.428 177.300 0.226 0.000 1.230 104 P CA 0.081 63.287 63.100 0.177 0.000 0.776 104 P CB 1.715 33.463 31.700 0.080 0.000 0.888 105 V N 1.081 121.108 119.914 0.189 0.000 3.001 105 V HA 0.703 4.772 4.120 -0.085 0.000 0.314 105 V C -0.382 175.774 176.094 0.103 0.000 1.099 105 V CA -0.957 61.444 62.300 0.168 0.000 0.989 105 V CB 1.852 33.764 31.823 0.148 0.000 1.040 105 V HN 0.701 nan 8.190 nan 0.000 0.434 106 Q N 0.097 119.949 119.800 0.087 0.000 2.496 106 Q HA 0.538 4.827 4.340 -0.085 0.000 0.286 106 Q C 0.574 176.606 176.000 0.052 0.000 1.103 106 Q CA -0.424 55.415 55.803 0.061 0.000 0.813 106 Q CB 2.246 31.015 28.738 0.053 0.000 1.444 106 Q HN 0.773 nan 8.270 nan 0.000 0.443 107 E N 0.896 121.120 120.200 0.041 0.000 2.114 107 E HA -0.272 4.026 4.350 -0.085 0.000 0.199 107 E C 0.975 177.596 176.600 0.035 0.000 1.008 107 E CA 2.415 58.836 56.400 0.035 0.000 0.810 107 E CB 0.081 29.797 29.700 0.028 0.000 0.739 107 E HN 0.698 nan 8.360 nan 0.000 0.456 108 E N 0.132 120.354 120.200 0.037 0.000 2.472 108 E HA -0.107 4.191 4.350 -0.085 0.000 0.200 108 E C 0.675 177.301 176.600 0.043 0.000 1.046 108 E CA 0.974 57.396 56.400 0.037 0.000 0.871 108 E CB 0.073 29.795 29.700 0.036 0.000 0.806 108 E HN 0.352 nan 8.360 nan 0.000 0.533 109 D N -0.228 120.203 120.400 0.051 0.000 2.360 109 D HA -0.022 4.567 4.640 -0.085 0.000 0.210 109 D C 0.675 177.000 176.300 0.042 0.000 1.047 109 D CA 0.104 54.138 54.000 0.057 0.000 0.854 109 D CB 0.155 41.003 40.800 0.080 0.000 0.936 109 D HN 0.063 nan 8.370 nan 0.000 0.514 110 D N 0.949 121.371 120.400 0.037 0.000 2.172 110 D HA -0.162 4.427 4.640 -0.085 0.000 0.196 110 D C 1.499 177.815 176.300 0.027 0.000 0.999 110 D CA 1.131 55.150 54.000 0.030 0.000 0.856 110 D CB 0.033 40.850 40.800 0.028 0.000 0.934 110 D HN 0.140 nan 8.370 nan 0.000 0.453 111 Q N -0.026 119.790 119.800 0.026 0.000 2.403 111 Q HA 0.146 4.435 4.340 -0.085 0.000 0.203 111 Q C 0.204 176.216 176.000 0.021 0.000 0.932 111 Q CA 0.355 56.171 55.803 0.022 0.000 0.945 111 Q CB 0.353 29.103 28.738 0.021 0.000 1.045 111 Q HN 0.225 nan 8.270 nan 0.000 0.511 112 K N 0.086 120.500 120.400 0.023 0.000 2.148 112 K HA 0.504 4.772 4.320 -0.085 0.000 0.239 112 K C -0.205 176.400 176.600 0.007 0.000 1.018 112 K CA -0.644 55.655 56.287 0.019 0.000 0.923 112 K CB 1.056 33.573 32.500 0.028 0.000 1.117 112 K HN -0.095 nan 8.250 nan 0.000 0.477 113 R N 0.674 121.171 120.500 -0.005 0.000 2.670 113 R HA 0.322 4.611 4.340 -0.085 0.000 0.289 113 R C -1.143 175.125 176.300 -0.052 0.000 0.965 113 R CA -1.070 55.021 56.100 -0.015 0.000 0.899 113 R CB 1.211 31.500 30.300 -0.018 0.000 1.173 113 R HN 0.300 nan 8.270 nan 0.000 0.456 114 L N 3.606 124.796 121.223 -0.054 0.000 2.315 114 L HA 0.287 4.576 4.340 -0.085 0.000 0.283 114 L C -1.102 175.720 176.870 -0.081 0.000 1.089 114 L CA -0.284 54.474 54.840 -0.137 0.000 0.833 114 L CB 0.641 42.614 42.059 -0.143 0.000 1.170 114 L HN 0.458 nan 8.230 nan 0.000 0.442 115 L N 6.236 127.377 121.223 -0.138 0.000 2.295 115 L HA 0.599 4.888 4.340 -0.085 0.000 0.285 115 L C -0.912 175.876 176.870 -0.137 0.000 1.035 115 L CA -0.100 54.667 54.840 -0.121 0.000 0.806 115 L CB 1.673 43.667 42.059 -0.108 0.000 1.214 115 L HN 0.392 nan 8.230 nan 0.000 0.426 116 V N 4.300 124.142 119.914 -0.119 0.000 2.378 116 V HA 0.550 4.619 4.120 -0.085 0.000 0.288 116 V C -0.216 175.785 176.094 -0.156 0.000 1.016 116 V CA -0.385 61.835 62.300 -0.133 0.000 0.840 116 V CB 1.544 33.317 31.823 -0.083 0.000 0.994 116 V HN 0.872 nan 8.190 nan 0.000 0.431 117 T N 4.223 118.678 114.554 -0.165 0.000 2.841 117 T HA 0.565 4.864 4.350 -0.085 0.000 0.283 117 T C -0.409 174.106 174.700 -0.308 0.000 1.000 117 T CA -0.446 61.493 62.100 -0.268 0.000 0.977 117 T CB 1.945 70.640 68.868 -0.290 0.000 0.979 117 T HN 0.280 nan 8.240 nan 0.000 0.446 118 V N 3.393 123.069 119.914 -0.396 0.000 2.394 118 V HA 0.481 4.550 4.120 -0.085 0.000 0.282 118 V C -0.902 174.883 176.094 -0.514 0.000 1.031 118 V CA -0.770 61.333 62.300 -0.328 0.000 0.881 118 V CB 0.779 32.498 31.823 -0.173 0.000 0.982 118 V HN 0.823 nan 8.190 nan 0.000 0.451 119 W N 2.616 123.599 121.300 -0.528 0.000 2.706 119 W HA 0.509 5.118 4.660 -0.085 0.000 0.346 119 W C 0.127 176.412 176.519 -0.390 0.000 1.071 119 W CA -0.593 56.421 57.345 -0.551 0.000 1.206 119 W CB 1.267 30.162 29.460 -0.942 0.000 1.413 119 W HN 0.412 nan 8.180 nan 0.000 0.542 120 N N 2.467 121.238 118.700 0.119 0.000 2.485 120 N HA 0.198 4.887 4.740 -0.085 0.000 0.243 120 N C -0.490 175.172 175.510 0.253 0.000 0.987 120 N CA -0.635 52.506 53.050 0.151 0.000 0.940 120 N CB 0.563 39.112 38.487 0.103 0.000 1.122 120 N HN 0.374 nan 8.380 nan 0.000 0.509 121 R N 2.251 122.960 120.500 0.348 0.000 2.570 121 R HA 0.398 4.687 4.340 -0.085 0.000 0.277 121 R C -0.675 175.742 176.300 0.195 0.000 1.039 121 R CA -0.011 56.303 56.100 0.357 0.000 1.065 121 R CB 0.289 30.795 30.300 0.342 0.000 0.964 121 R HN 0.569 nan 8.270 nan 0.000 0.428 122 A N 2.177 125.087 122.820 0.151 0.000 2.384 122 A HA 0.308 4.577 4.320 -0.085 0.000 0.312 122 A C 0.877 178.498 177.584 0.062 0.000 1.113 122 A CA -0.280 51.814 52.037 0.096 0.000 0.779 122 A CB 1.515 20.567 19.000 0.088 0.000 1.307 122 A HN 0.918 nan 8.150 nan 0.000 0.436 123 S N -0.010 115.717 115.700 0.045 0.000 2.402 123 S HA -0.176 4.243 4.470 -0.085 0.000 0.233 123 S C 0.795 175.404 174.600 0.015 0.000 1.030 123 S CA 1.744 59.961 58.200 0.027 0.000 1.003 123 S CB -0.305 62.909 63.200 0.024 0.000 0.813 123 S HN 0.789 nan 8.310 nan 0.000 0.477 124 Q N 0.090 119.901 119.800 0.019 0.000 2.331 124 Q HA 0.484 4.773 4.340 -0.085 0.000 0.267 124 Q C 0.358 176.362 176.000 0.007 0.000 1.006 124 Q CA -0.346 55.461 55.803 0.007 0.000 0.818 124 Q CB 1.607 30.351 28.738 0.010 0.000 1.276 124 Q HN 0.213 nan 8.270 nan 0.000 0.450 125 S N 3.530 119.221 115.700 -0.016 0.000 2.381 125 S HA -0.293 4.125 4.470 -0.085 0.000 0.230 125 S C 1.557 176.139 174.600 -0.029 0.000 1.052 125 S CA 2.108 60.285 58.200 -0.038 0.000 1.068 125 S CB -0.274 62.880 63.200 -0.077 0.000 0.918 125 S HN 0.796 nan 8.310 nan 0.000 0.448 126 R N 0.888 121.380 120.500 -0.014 0.000 2.249 126 R HA -0.056 4.233 4.340 -0.085 0.000 0.230 126 R C 1.663 177.987 176.300 0.039 0.000 1.121 126 R CA 1.407 57.511 56.100 0.006 0.000 0.997 126 R CB -0.289 30.018 30.300 0.011 0.000 0.867 126 R HN 0.276 nan 8.270 nan 0.000 0.465 127 Q N 0.785 120.612 119.800 0.045 0.000 2.392 127 Q HA 0.221 4.509 4.340 -0.085 0.000 0.203 127 Q C -0.264 175.799 176.000 0.105 0.000 0.917 127 Q CA 0.220 56.064 55.803 0.068 0.000 0.939 127 Q CB 0.980 29.751 28.738 0.055 0.000 1.063 127 Q HN 0.222 nan 8.270 nan 0.000 0.516 128 S N 0.537 116.309 115.700 0.120 0.000 2.516 128 S HA 0.408 4.827 4.470 -0.085 0.000 0.282 128 S C 0.310 175.105 174.600 0.326 0.000 1.286 128 S CA -0.127 58.197 58.200 0.208 0.000 1.066 128 S CB 0.764 64.085 63.200 0.201 0.000 0.884 128 S HN 0.387 nan 8.310 nan 0.000 0.491 129 G N 1.767 110.738 108.800 0.286 0.000 2.425 129 G HA2 0.524 4.433 3.960 -0.085 0.000 0.302 129 G HA3 0.524 4.433 3.960 -0.085 0.000 0.302 129 G C -0.706 174.286 174.900 0.154 0.000 1.159 129 G CA -0.775 44.457 45.100 0.220 0.000 0.865 129 G HN 0.710 nan 8.290 nan 0.000 0.515 130 L N 2.386 123.532 121.223 -0.127 0.000 2.290 130 L HA 0.401 4.690 4.340 -0.085 0.000 0.284 130 L C 0.775 177.434 176.870 -0.352 0.000 1.078 130 L CA -0.715 53.766 54.840 -0.598 0.000 0.815 130 L CB 0.691 42.267 42.059 -0.806 0.000 1.162 130 L HN 0.587 nan 8.230 nan 0.000 0.435 131 I N 3.986 124.346 120.570 -0.349 0.000 2.385 131 I HA 0.237 4.356 4.170 -0.085 0.000 0.244 131 I C 1.088 177.079 176.117 -0.210 0.000 1.089 131 I CA 0.779 61.957 61.300 -0.202 0.000 1.410 131 I CB 0.007 37.928 38.000 -0.133 0.000 1.117 131 I HN 0.743 nan 8.210 nan 0.000 0.429 132 G N -0.802 107.834 108.800 -0.275 0.000 2.523 132 G HA2 0.493 4.402 3.960 -0.085 0.000 0.291 132 G HA3 0.493 4.402 3.960 -0.085 0.000 0.291 132 G C -1.638 173.109 174.900 -0.254 0.000 1.450 132 G CA -0.154 44.814 45.100 -0.219 0.000 0.790 132 G HN 0.339 nan 8.290 nan 0.000 0.496 136 F N 0.582 120.503 119.950 -0.050 0.000 2.561 136 F HA 0.704 5.177 4.527 -0.090 0.000 0.313 136 F C 0.936 176.716 175.800 -0.033 0.000 1.126 136 F CA -0.300 57.682 58.000 -0.031 0.000 0.918 136 F CB 2.144 41.017 39.000 -0.212 0.000 1.199 136 F HN 1.044 nan 8.300 nan 0.000 0.444 137 G N 1.440 110.337 108.800 0.162 0.000 2.365 137 G HA2 0.333 4.242 3.960 -0.085 0.000 0.249 137 G HA3 0.333 4.242 3.960 -0.085 0.000 0.249 137 G C 0.744 175.685 174.900 0.069 0.000 1.288 137 G CA -0.452 44.699 45.100 0.085 0.000 0.887 137 G HN 0.593 nan 8.290 nan 0.000 0.524 138 V N 2.898 122.831 119.914 0.032 0.000 2.295 138 V HA -0.190 3.879 4.120 -0.085 0.000 0.246 138 V C 2.854 178.960 176.094 0.021 0.000 1.049 138 V CA 2.288 64.595 62.300 0.013 0.000 1.024 138 V CB -0.520 31.308 31.823 0.007 0.000 0.648 138 V HN 0.877 nan 8.190 nan 0.000 0.447 139 K N -0.087 120.330 120.400 0.028 0.000 2.063 139 K HA -0.217 4.052 4.320 -0.085 0.000 0.208 139 K C 2.470 179.088 176.600 0.031 0.000 1.048 139 K CA 1.825 58.129 56.287 0.028 0.000 0.928 139 K CB -0.340 32.177 32.500 0.028 0.000 0.713 139 K HN 0.398 nan 8.250 nan 0.000 0.442 140 S N 0.590 116.316 115.700 0.043 0.000 2.399 140 S HA -0.060 4.359 4.470 -0.085 0.000 0.231 140 S C 1.866 176.488 174.600 0.036 0.000 1.022 140 S CA 0.798 59.030 58.200 0.052 0.000 0.983 140 S CB -0.196 63.056 63.200 0.086 0.000 0.803 140 S HN 0.352 nan 8.310 nan 0.000 0.480 141 L N 0.731 121.965 121.223 0.019 0.000 2.191 141 L HA -0.019 4.270 4.340 -0.085 0.000 0.212 141 L C 1.789 178.647 176.870 -0.019 0.000 1.103 141 L CA 0.897 55.722 54.840 -0.026 0.000 0.769 141 L CB -0.363 41.659 42.059 -0.062 0.000 0.908 141 L HN 0.365 nan 8.230 nan 0.000 0.438 142 L N -1.342 119.882 121.223 0.002 0.000 2.599 142 L HA 0.011 4.300 4.340 -0.085 0.000 0.230 142 L C 1.328 178.205 176.870 0.011 0.000 1.141 142 L CA -0.065 54.779 54.840 0.008 0.000 0.877 142 L CB -0.411 41.658 42.059 0.016 0.000 1.009 142 L HN 0.117 nan 8.230 nan 0.000 0.447 147 E N 5.965 126.189 120.200 0.041 0.000 2.331 147 E HA 0.303 4.602 4.350 -0.085 0.000 0.243 147 E C -0.607 176.013 176.600 0.034 0.000 0.925 147 E CA -0.640 55.773 56.400 0.022 0.000 0.760 147 E CB 0.628 30.349 29.700 0.034 0.000 1.254 147 E HN 0.425 nan 8.360 nan 0.000 0.419 148 I N 3.241 123.780 120.570 -0.051 0.000 2.291 148 I HA 0.222 4.341 4.170 -0.085 0.000 0.292 148 I C -0.083 176.013 176.117 -0.035 0.000 1.064 148 I CA -0.088 61.163 61.300 -0.081 0.000 1.269 148 I CB 0.468 38.173 38.000 -0.491 0.000 1.418 148 I HN 0.307 nan 8.210 nan 0.000 0.485 149 S N 4.048 119.818 115.700 0.116 0.000 2.550 149 S HA 0.714 5.133 4.470 -0.085 0.000 0.274 149 S C -0.344 174.299 174.600 0.071 0.000 1.110 149 S CA 0.165 58.398 58.200 0.056 0.000 1.013 149 S CB 0.724 63.934 63.200 0.016 0.000 1.152 149 S HN 1.164 nan 8.310 nan 0.000 0.450 150 G N 3.530 112.350 108.800 0.033 0.000 2.320 150 G HA2 0.118 4.027 3.960 -0.085 0.000 0.274 150 G HA3 0.118 4.027 3.960 -0.085 0.000 0.274 150 G C -1.971 172.849 174.900 -0.132 0.000 1.324 150 G CA -0.764 44.299 45.100 -0.063 0.000 0.957 150 G HN 0.581 nan 8.290 nan 0.000 0.481 151 W N 0.238 121.444 121.300 -0.157 0.000 2.315 151 W HA 0.737 5.346 4.660 -0.083 0.000 0.316 151 W C -0.350 175.936 176.519 -0.389 0.000 1.211 151 W CA 0.004 57.245 57.345 -0.173 0.000 1.201 151 W CB 0.861 30.193 29.460 -0.213 0.000 1.184 151 W HN 0.486 nan 8.180 nan 0.000 0.544 152 Y N 1.159 121.501 120.300 0.070 0.000 2.545 152 Y HA 0.361 4.862 4.550 -0.082 0.000 0.348 152 Y C -0.514 175.362 175.900 -0.039 0.000 1.002 152 Y CA -1.510 56.599 58.100 0.015 0.000 1.039 152 Y CB 1.294 39.815 38.460 0.101 0.000 1.271 152 Y HN 0.191 nan 8.280 nan 0.000 0.467 153 Y N 1.870 122.312 120.300 0.236 0.000 2.304 153 Y HA 0.343 4.841 4.550 -0.086 0.000 0.327 153 Y C -0.151 175.806 175.900 0.095 0.000 1.209 153 Y CA -0.537 57.643 58.100 0.133 0.000 1.299 153 Y CB 0.562 39.063 38.460 0.069 0.000 1.249 153 Y HN 0.296 nan 8.280 nan 0.000 0.519 154 L N 5.105 126.469 121.223 0.234 0.000 2.260 154 L HA 0.323 4.611 4.340 -0.085 0.000 0.289 154 L C -0.387 176.512 176.870 0.049 0.000 1.057 154 L CA -0.113 54.781 54.840 0.090 0.000 0.811 154 L CB 0.114 42.200 42.059 0.045 0.000 1.184 154 L HN 0.450 nan 8.230 nan 0.000 0.429 155 L N 1.968 123.189 121.223 -0.003 0.000 2.440 155 L HA 0.608 4.897 4.340 -0.085 0.000 0.262 155 L C 1.089 177.904 176.870 -0.092 0.000 1.072 155 L CA -0.759 54.057 54.840 -0.041 0.000 0.798 155 L CB 0.546 42.579 42.059 -0.042 0.000 1.307 155 L HN 0.561 nan 8.230 nan 0.000 0.475 156 G N -0.541 108.199 108.800 -0.099 0.000 2.636 156 G HA2 0.067 3.976 3.960 -0.085 0.000 0.246 156 G HA3 0.067 3.976 3.960 -0.085 0.000 0.246 156 G C 0.813 175.596 174.900 -0.196 0.000 1.216 156 G CA -0.159 44.855 45.100 -0.143 0.000 0.854 156 G HN 0.895 nan 8.290 nan 0.000 0.572 157 E N -0.660 119.360 120.200 -0.300 0.000 2.273 157 E HA -0.259 4.039 4.350 -0.085 0.000 0.198 157 E C 1.238 177.647 176.600 -0.318 0.000 1.002 157 E CA 1.811 57.992 56.400 -0.365 0.000 0.828 157 E CB -0.220 29.202 29.700 -0.463 0.000 0.747 157 E HN 0.822 nan 8.360 nan 0.000 0.491 158 H N -0.335 118.692 119.070 -0.072 0.000 2.368 158 H HA 0.105 4.609 4.556 -0.087 0.000 0.311 158 H C 1.989 177.278 175.328 -0.064 0.000 1.042 158 H CA 0.388 56.401 56.048 -0.058 0.000 1.377 158 H CB 0.045 29.779 29.762 -0.045 0.000 1.473 158 H HN 0.025 nan 8.280 nan 0.000 0.593 159 L N 1.250 122.502 121.223 0.048 0.000 2.043 159 L HA -0.079 4.210 4.340 -0.085 0.000 0.212 159 L C 2.329 179.169 176.870 -0.049 0.000 1.075 159 L CA 2.030 56.864 54.840 -0.009 0.000 0.752 159 L CB -0.899 41.143 42.059 -0.027 0.000 0.891 159 L HN 0.364 nan 8.230 nan 0.000 0.432 160 G N -1.068 107.688 108.800 -0.074 0.000 2.470 160 G HA2 -0.241 3.668 3.960 -0.085 0.000 0.220 160 G HA3 -0.241 3.668 3.960 -0.085 0.000 0.220 160 G C 1.611 176.445 174.900 -0.109 0.000 1.121 160 G CA 0.604 45.643 45.100 -0.102 0.000 0.766 160 G HN 0.459 nan 8.290 nan 0.000 0.553 161 R N -0.117 120.338 120.500 -0.075 0.000 2.313 161 R HA 0.072 4.361 4.340 -0.085 0.000 0.199 161 R C 2.239 178.504 176.300 -0.058 0.000 0.958 161 R CA 1.223 57.285 56.100 -0.062 0.000 1.047 161 R CB 0.085 30.371 30.300 -0.023 0.000 0.955 161 R HN 0.461 nan 8.270 nan 0.000 0.481 162 T N -2.296 112.219 114.554 -0.065 0.000 2.971 162 T HA 0.148 4.447 4.350 -0.085 0.000 0.252 162 T C 0.468 175.111 174.700 -0.095 0.000 1.022 162 T CA -0.221 61.841 62.100 -0.064 0.000 0.980 162 T CB 0.303 69.142 68.868 -0.048 0.000 1.044 162 T HN 0.230 nan 8.240 nan 0.000 0.501 163 K N 0.067 120.388 120.400 -0.133 0.000 2.644 163 K HA 0.406 4.674 4.320 -0.085 0.000 0.284 163 K C -1.597 174.863 176.600 -0.234 0.000 1.023 163 K CA -1.124 55.041 56.287 -0.204 0.000 0.809 163 K CB 0.579 32.958 32.500 -0.203 0.000 1.504 163 K HN 0.350 nan 8.250 nan 0.000 0.365 164 H N -0.665 118.263 119.070 -0.238 0.000 2.980 164 H HA 0.654 5.158 4.556 -0.086 0.000 0.367 164 H C -1.448 173.894 175.328 0.024 0.000 1.206 164 H CA -1.118 54.789 56.048 -0.235 0.000 1.126 164 H CB 2.017 31.389 29.762 -0.650 0.000 1.838 164 H HN 0.443 nan 8.280 nan 0.000 0.552 165 L N 2.729 124.130 121.223 0.296 0.000 2.482 165 L HA 0.285 4.573 4.340 -0.085 0.000 0.269 165 L C -0.241 176.856 176.870 0.379 0.000 0.967 165 L CA -0.821 54.193 54.840 0.289 0.000 0.851 165 L CB 2.298 44.491 42.059 0.223 0.000 1.242 165 L HN 0.636 nan 8.230 nan 0.000 0.404 166 K N 1.889 122.402 120.400 0.189 0.000 2.168 166 K HA 0.507 4.776 4.320 -0.085 0.000 0.258 166 K C -0.475 176.031 176.600 -0.157 0.000 1.010 166 K CA -0.766 55.340 56.287 -0.302 0.000 0.929 166 K CB 1.434 33.654 32.500 -0.467 0.000 0.998 166 K HN 0.190 nan 8.250 nan 0.000 0.479 167 V N 1.934 121.628 119.914 -0.367 0.000 2.389 167 V HA 0.171 4.239 4.120 -0.085 0.000 0.264 167 V C 0.501 176.517 176.094 -0.130 0.000 1.049 167 V CA -0.736 61.358 62.300 -0.343 0.000 0.932 167 V CB 0.270 31.800 31.823 -0.487 0.000 1.011 167 V HN 0.910 nan 8.190 nan 0.000 0.475 168 A N 5.743 128.554 122.820 -0.014 0.000 2.567 168 A HA 0.129 4.398 4.320 -0.085 0.000 0.240 168 A C 1.396 178.963 177.584 -0.027 0.000 1.053 168 A CA 0.228 52.260 52.037 -0.009 0.000 0.755 168 A CB -0.021 18.994 19.000 0.025 0.000 0.978 168 A HN 0.904 nan 8.150 nan 0.000 0.507 169 R N 1.071 121.558 120.500 -0.022 0.000 2.127 169 R HA 0.026 4.315 4.340 -0.085 0.000 0.217 169 R C 0.056 176.348 176.300 -0.013 0.000 1.074 169 R CA 0.748 56.838 56.100 -0.017 0.000 0.991 169 R CB -0.085 30.213 30.300 -0.003 0.000 0.895 169 R HN 0.862 nan 8.270 nan 0.000 0.450 170 R N 1.230 121.726 120.500 -0.006 0.000 3.267 170 R HA -0.187 4.102 4.340 -0.085 0.000 0.254 170 R C -0.734 175.564 176.300 -0.003 0.000 0.993 170 R CA 0.567 56.665 56.100 -0.003 0.000 0.670 170 R CB -1.727 28.570 30.300 -0.006 0.000 1.125 170 R HN 0.411 nan 8.270 nan 0.000 0.434 171 R N 0.000 120.500 120.500 0.001 0.000 2.786 171 R HA 0.000 4.289 4.340 -0.085 0.000 0.208 171 R CA 0.000 56.102 56.100 0.003 0.000 0.921 171 R CB 0.000 30.301 30.300 0.002 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535