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 1fy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGRKARPR QFPFLASIQN QGSHEcGGAL IHARFVMTAA ScFQSQNPGV DATA SEQUENCE STVVLGAYDL RRRERQSRQT FSISSMSENG YDPQQNLNDL MLLQLDREAN DATA SEQUENCE LTSSVTILPL PLQNATVEAG TRcQVAGWGS QRSGGRLSRF PRFVNVTVTP DATA SEQUENCE EDQcRPNNVc TGVLTRRGGI cNGDGGTPLV cEGLAHGVAS FSLGPcGRGP DATA SEQUENCE DFFTRVALFR DWIDGVLNNP GPGPA 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.130 176.117 0.021 0.000 1.063 1 I CA 0.000 61.323 61.300 0.038 0.000 1.566 1 I CB 0.000 38.017 38.000 0.028 0.000 1.214 2 V N 3.544 123.469 119.914 0.019 0.000 2.472 2 V HA 0.728 4.850 4.120 0.004 0.000 0.290 2 V C 1.137 177.228 176.094 -0.005 0.000 1.037 2 V CA 0.365 62.670 62.300 0.009 0.000 0.908 2 V CB 1.345 33.177 31.823 0.015 0.000 0.985 2 V HN 1.146 nan 8.190 nan 0.000 0.454 3 G N 3.035 111.823 108.800 -0.019 0.000 2.176 3 G HA2 -0.080 3.882 3.960 0.004 0.000 0.252 3 G HA3 -0.080 3.882 3.960 0.004 0.000 0.252 3 G C 0.338 175.196 174.900 -0.069 0.000 1.024 3 G CA 0.155 45.235 45.100 -0.034 0.000 0.755 3 G HN 1.416 nan 8.290 nan 0.000 0.507 4 G N -1.451 107.293 108.800 -0.094 0.000 2.788 4 G HA2 0.748 4.710 3.960 0.004 0.000 0.293 4 G HA3 0.748 4.710 3.960 0.004 0.000 0.293 4 G C -0.201 174.556 174.900 -0.239 0.000 1.305 4 G CA -1.028 43.957 45.100 -0.193 0.000 1.005 4 G HN 0.402 nan 8.290 nan 0.000 0.496 5 R N -0.415 119.812 120.500 -0.456 0.000 2.596 5 R HA 0.396 4.738 4.340 0.004 0.000 0.267 5 R C 0.004 176.162 176.300 -0.237 0.000 1.026 5 R CA -0.740 55.126 56.100 -0.389 0.000 1.087 5 R CB 1.387 31.353 30.300 -0.557 0.000 1.132 5 R HN 0.440 nan 8.270 nan 0.000 0.531 6 K N 1.095 121.456 120.400 -0.065 0.000 2.276 6 K HA 0.300 4.623 4.320 0.004 0.000 0.283 6 K C -0.748 175.983 176.600 0.219 0.000 1.044 6 K CA -0.196 56.122 56.287 0.052 0.000 0.944 6 K CB 1.172 33.657 32.500 -0.024 0.000 1.012 6 K HN 0.640 nan 8.250 nan 0.000 0.472 7 A N 4.450 127.467 122.820 0.328 0.000 2.257 7 A HA 0.416 4.739 4.320 0.004 0.000 0.289 7 A C -0.352 177.387 177.584 0.258 0.000 1.095 7 A CA -0.570 51.690 52.037 0.372 0.000 0.836 7 A CB 0.531 19.774 19.000 0.404 0.000 1.111 7 A HN 0.867 nan 8.150 nan 0.000 0.497 8 R N 0.324 120.870 120.500 0.076 0.000 2.573 8 R HA 0.440 4.782 4.340 0.004 0.000 0.272 8 R C -2.578 173.584 176.300 -0.229 0.000 1.009 8 R CA -1.826 54.249 56.100 -0.043 0.000 1.059 8 R CB 0.262 30.496 30.300 -0.110 0.000 1.112 8 R HN 0.454 nan 8.270 nan 0.000 0.517 9 P HA -0.033 nan 4.420 nan 0.000 0.266 9 P C -0.595 176.499 177.300 -0.343 0.000 1.195 9 P CA 0.256 62.891 63.100 -0.775 0.000 0.768 9 P CB 0.419 31.651 31.700 -0.780 0.000 0.838 10 R N 0.211 120.575 120.500 -0.228 0.000 3.875 10 R HA -0.257 4.086 4.340 0.004 0.000 0.321 10 R C 1.236 177.382 176.300 -0.256 0.000 1.196 10 R CA 0.907 56.901 56.100 -0.176 0.000 0.868 10 R CB -2.319 27.895 30.300 -0.144 0.000 1.333 10 R HN 0.574 nan 8.270 nan 0.000 0.522 11 Q N 0.138 119.716 119.800 -0.370 0.000 2.245 11 Q HA -0.001 4.341 4.340 0.004 0.000 0.201 11 Q C -0.417 175.024 176.000 -0.931 0.000 0.955 11 Q CA 0.997 56.395 55.803 -0.675 0.000 0.870 11 Q CB 0.388 28.606 28.738 -0.866 0.000 0.945 11 Q HN 0.328 nan 8.270 nan 0.000 0.461 12 F N -0.179 119.559 119.950 -0.352 0.000 2.809 12 F HA 0.337 4.866 4.527 0.003 0.000 0.369 12 F C -2.107 173.258 175.800 -0.725 0.000 1.225 12 F CA -2.228 55.331 58.000 -0.736 0.000 1.201 12 F CB 1.626 40.111 39.000 -0.859 0.000 1.527 12 F HN -0.018 nan 8.300 nan 0.000 0.565 13 P HA -0.013 nan 4.420 nan 0.000 0.245 13 P C 1.053 178.348 177.300 -0.009 0.000 1.212 13 P CA 0.552 63.585 63.100 -0.112 0.000 0.774 13 P CB -0.356 31.331 31.700 -0.021 0.000 0.999 14 F N -2.556 117.482 119.950 0.147 0.000 2.698 14 F HA 0.282 4.811 4.527 0.003 0.000 0.295 14 F C 0.710 176.601 175.800 0.151 0.000 1.124 14 F CA -0.926 57.150 58.000 0.127 0.000 1.426 14 F CB -1.242 37.820 39.000 0.103 0.000 1.120 14 F HN -0.302 nan 8.300 nan 0.000 0.583 15 L N 2.145 123.400 121.223 0.053 0.000 2.455 15 L HA 0.465 4.807 4.340 0.004 0.000 0.272 15 L C 0.208 177.271 176.870 0.322 0.000 1.174 15 L CA -0.477 54.478 54.840 0.192 0.000 0.869 15 L CB 0.186 42.218 42.059 -0.045 0.000 1.130 15 L HN 0.317 nan 8.230 nan 0.000 0.474 16 A N 3.301 126.340 122.820 0.365 0.000 2.337 16 A HA 0.749 5.071 4.320 0.004 0.000 0.331 16 A C -0.577 177.230 177.584 0.371 0.000 1.137 16 A CA -0.495 51.737 52.037 0.326 0.000 0.807 16 A CB 1.489 20.633 19.000 0.241 0.000 1.250 16 A HN 0.594 nan 8.150 nan 0.000 0.468 17 S N 1.171 116.993 115.700 0.203 0.000 2.640 17 S HA 0.552 5.024 4.470 0.004 0.000 0.320 17 S C -0.935 173.693 174.600 0.047 0.000 1.097 17 S CA -0.466 57.783 58.200 0.082 0.000 1.092 17 S CB -0.367 62.676 63.200 -0.261 0.000 0.988 17 S HN 0.450 nan 8.310 nan 0.000 0.470 18 I N 4.992 125.563 120.570 0.002 0.000 2.371 18 I HA 0.348 4.520 4.170 0.004 0.000 0.290 18 I C 0.526 176.571 176.117 -0.120 0.000 1.028 18 I CA 0.380 61.664 61.300 -0.025 0.000 1.345 18 I CB 1.134 39.146 38.000 0.019 0.000 1.407 18 I HN 0.600 nan 8.210 nan 0.000 0.501 19 Q N 4.394 124.162 119.800 -0.054 0.000 2.433 19 Q HA 0.533 4.876 4.340 0.004 0.000 0.279 19 Q C -0.828 175.141 176.000 -0.051 0.000 1.105 19 Q CA -1.144 54.617 55.803 -0.071 0.000 0.815 19 Q CB 2.552 31.262 28.738 -0.046 0.000 1.403 19 Q HN 0.445 nan 8.270 nan 0.000 0.435 20 N N 1.363 120.026 118.700 -0.060 0.000 2.461 20 N HA 0.056 4.799 4.740 0.004 0.000 0.284 20 N C -0.904 174.586 175.510 -0.034 0.000 1.049 20 N CA -0.036 52.987 53.050 -0.044 0.000 0.889 20 N CB 0.923 39.370 38.487 -0.066 0.000 1.365 20 N HN 0.548 nan 8.380 nan 0.000 0.499 21 Q N 2.154 121.941 119.800 -0.021 0.000 2.437 21 Q HA -0.214 4.128 4.340 0.004 0.000 0.274 21 Q C 0.793 176.777 176.000 -0.027 0.000 1.165 21 Q CA 1.491 57.282 55.803 -0.020 0.000 0.925 21 Q CB -1.835 26.892 28.738 -0.019 0.000 1.327 21 Q HN 1.144 nan 8.270 nan 0.000 0.505 22 G N -1.451 107.331 108.800 -0.031 0.000 2.199 22 G HA2 -0.326 3.636 3.960 0.004 0.000 0.254 22 G HA3 -0.326 3.636 3.960 0.004 0.000 0.254 22 G C 0.149 175.022 174.900 -0.045 0.000 0.982 22 G CA 0.595 45.672 45.100 -0.039 0.000 0.632 22 G HN 0.631 nan 8.290 nan 0.000 0.529 23 S N -0.358 115.318 115.700 -0.040 0.000 2.541 23 S HA 0.531 5.003 4.470 0.004 0.000 0.283 23 S C 0.085 174.668 174.600 -0.027 0.000 1.196 23 S CA -0.250 57.931 58.200 -0.032 0.000 1.062 23 S CB 0.735 63.917 63.200 -0.030 0.000 1.009 23 S HN 0.663 nan 8.310 nan 0.000 0.502 24 H N 3.093 122.090 119.070 -0.123 0.000 2.878 24 H HA 0.270 4.828 4.556 0.004 0.000 0.290 24 H C 0.924 176.196 175.328 -0.094 0.000 1.065 24 H CA 0.188 56.155 56.048 -0.135 0.000 1.477 24 H CB 0.557 30.207 29.762 -0.187 0.000 1.484 24 H HN 0.613 nan 8.280 nan 0.000 0.504 25 E N 3.371 123.288 120.200 -0.473 0.000 2.244 25 E HA 0.126 4.478 4.350 0.004 0.000 0.196 25 E C -0.112 176.195 176.600 -0.488 0.000 0.939 25 E CA 0.455 56.625 56.400 -0.384 0.000 0.884 25 E CB 0.581 30.107 29.700 -0.290 0.000 0.850 25 E HN 0.474 nan 8.360 nan 0.000 0.481 26 c N -1.092 117.106 118.600 -0.671 0.000 3.321 26 c HA 0.633 5.205 4.570 0.004 0.000 0.329 26 c C 0.539 174.518 174.090 -0.185 0.000 1.394 26 c CA -0.770 55.345 56.329 -0.357 0.000 1.291 26 c CB 1.274 43.656 42.510 -0.213 0.000 1.606 26 c HN 0.389 nan 8.230 nan 0.000 0.463 27 G N -0.273 108.587 108.800 0.100 0.000 2.537 27 G HA2 0.789 4.751 3.960 0.004 0.000 0.297 27 G HA3 0.789 4.751 3.960 0.004 0.000 0.297 27 G C -0.170 174.856 174.900 0.210 0.000 1.310 27 G CA 0.271 45.532 45.100 0.267 0.000 1.027 27 G HN 1.535 nan 8.290 nan 0.000 0.505 28 G N -2.480 106.472 108.800 0.253 0.000 2.441 28 G HA2 0.695 4.657 3.960 0.004 0.000 0.294 28 G HA3 0.695 4.657 3.960 0.004 0.000 0.294 28 G C -1.561 173.493 174.900 0.257 0.000 1.393 28 G CA 0.276 45.508 45.100 0.221 0.000 0.796 28 G HN 1.651 nan 8.290 nan 0.000 0.494 29 A N -0.790 122.162 122.820 0.221 0.000 2.449 29 A HA 0.736 5.059 4.320 0.004 0.000 0.302 29 A C -1.348 176.352 177.584 0.193 0.000 1.048 29 A CA -0.628 51.561 52.037 0.255 0.000 0.708 29 A CB 1.915 21.014 19.000 0.164 0.000 1.274 29 A HN 1.697 nan 8.150 nan 0.000 0.410 30 L N 3.464 124.817 121.223 0.217 0.000 2.283 30 L HA 0.484 4.826 4.340 0.004 0.000 0.287 30 L C 0.661 177.610 176.870 0.130 0.000 1.073 30 L CA 0.091 55.026 54.840 0.157 0.000 0.822 30 L CB 0.214 42.367 42.059 0.157 0.000 1.186 30 L HN 0.683 nan 8.230 nan 0.000 0.436 31 I N 1.053 121.699 120.570 0.126 0.000 4.057 31 I HA 0.410 4.583 4.170 0.004 0.000 0.334 31 I C -0.140 176.074 176.117 0.162 0.000 1.308 31 I CA -0.302 61.059 61.300 0.102 0.000 1.125 31 I CB 0.016 38.053 38.000 0.061 0.000 1.034 31 I HN 0.691 nan 8.210 nan 0.000 0.401 32 H N 0.068 119.186 119.070 0.079 0.000 3.094 32 H HA 0.570 5.127 4.556 0.002 0.000 0.346 32 H C 0.446 175.820 175.328 0.077 0.000 1.238 32 H CA -0.064 56.042 56.048 0.096 0.000 1.209 32 H CB 1.851 31.715 29.762 0.169 0.000 1.911 32 H HN -0.041 nan 8.280 nan 0.000 0.540 33 A N 3.368 125.957 122.820 -0.385 0.000 2.245 33 A HA -0.138 4.185 4.320 0.004 0.000 0.217 33 A C 1.776 179.280 177.584 -0.133 0.000 1.171 33 A CA 1.941 53.848 52.037 -0.216 0.000 0.688 33 A CB -0.404 18.450 19.000 -0.243 0.000 0.781 33 A HN 0.679 nan 8.150 nan 0.000 0.479 34 R N -2.612 117.935 120.500 0.078 0.000 2.541 34 R HA 0.345 4.687 4.340 0.004 0.000 0.332 34 R C -1.201 174.786 176.300 -0.523 0.000 0.951 34 R CA -0.149 55.834 56.100 -0.195 0.000 1.136 34 R CB 0.505 30.741 30.300 -0.107 0.000 1.449 34 R HN 0.331 nan 8.270 nan 0.000 0.531 35 F N -0.517 119.453 119.950 0.033 0.000 2.588 35 F HA 0.522 5.050 4.527 0.002 0.000 0.314 35 F C -0.457 175.331 175.800 -0.020 0.000 1.069 35 F CA -1.040 56.942 58.000 -0.029 0.000 0.931 35 F CB 2.272 41.239 39.000 -0.055 0.000 1.260 35 F HN -0.415 nan 8.300 nan 0.000 0.465 36 V N 3.312 123.333 119.914 0.178 0.000 2.638 36 V HA 0.401 4.523 4.120 0.004 0.000 0.306 36 V C -0.510 175.663 176.094 0.130 0.000 1.052 36 V CA -0.780 61.597 62.300 0.128 0.000 0.885 36 V CB 2.026 33.904 31.823 0.092 0.000 0.999 36 V HN 0.797 nan 8.190 nan 0.000 0.424 37 M N 3.950 123.620 119.600 0.117 0.000 2.264 37 M HA 0.654 5.136 4.480 0.004 0.000 0.352 37 M C -0.297 176.068 176.300 0.107 0.000 1.173 37 M CA 0.476 55.831 55.300 0.091 0.000 1.075 37 M CB 1.522 34.160 32.600 0.063 0.000 1.621 37 M HN 0.843 nan 8.290 nan 0.000 0.457 38 T N 2.387 116.999 114.554 0.097 0.000 2.711 38 T HA 0.692 5.044 4.350 0.004 0.000 0.302 38 T C -1.724 173.026 174.700 0.084 0.000 1.373 38 T CA -0.445 61.730 62.100 0.126 0.000 1.000 38 T CB 1.265 70.257 68.868 0.208 0.000 1.483 38 T HN 0.808 nan 8.240 nan 0.000 0.499 39 A N 0.863 123.737 122.820 0.089 0.000 2.366 39 A HA 0.687 5.009 4.320 0.004 0.000 0.272 39 A C 1.507 179.089 177.584 -0.003 0.000 1.135 39 A CA 0.350 52.396 52.037 0.015 0.000 0.804 39 A CB 0.138 19.149 19.000 0.019 0.000 1.064 39 A HN 1.220 nan 8.150 nan 0.000 0.499 40 A N 2.073 124.760 122.820 -0.222 0.000 1.933 40 A HA -0.074 4.249 4.320 0.004 0.000 0.218 40 A C 2.270 179.675 177.584 -0.297 0.000 1.175 40 A CA 2.112 53.931 52.037 -0.363 0.000 0.628 40 A CB -0.976 17.491 19.000 -0.888 0.000 0.814 40 A HN 1.616 nan 8.150 nan 0.000 0.444 41 S N -1.154 114.336 115.700 -0.350 0.000 2.493 41 S HA -0.178 4.294 4.470 0.004 0.000 0.243 41 S C 1.578 176.152 174.600 -0.044 0.000 0.991 41 S CA 1.202 59.337 58.200 -0.108 0.000 0.957 41 S CB -1.259 61.941 63.200 -0.001 0.000 0.756 41 S HN 0.563 nan 8.310 nan 0.000 0.521 42 c N 0.563 119.126 118.600 -0.062 0.000 2.481 42 c HA 0.305 4.877 4.570 0.004 0.000 0.275 42 c C 1.293 175.073 174.090 -0.517 0.000 1.419 42 c CA -0.190 55.973 56.329 -0.276 0.000 1.773 42 c CB -1.753 40.533 42.510 -0.373 0.000 1.862 42 c HN 0.636 nan 8.230 nan 0.000 0.530 43 F N 0.748 120.665 119.950 -0.054 0.000 2.663 43 F HA 0.128 4.658 4.527 0.005 0.000 0.299 43 F C 1.689 177.491 175.800 0.004 0.000 1.143 43 F CA 0.095 58.078 58.000 -0.029 0.000 1.387 43 F CB -0.485 38.495 39.000 -0.033 0.000 1.019 43 F HN 0.242 nan 8.300 nan 0.000 0.523 44 Q N 0.414 120.248 119.800 0.055 0.000 2.552 44 Q HA 0.157 4.499 4.340 0.004 0.000 0.191 44 Q C 1.176 177.205 176.000 0.049 0.000 1.171 44 Q CA 0.709 56.551 55.803 0.065 0.000 1.183 44 Q CB -0.036 28.720 28.738 0.030 0.000 2.088 44 Q HN 0.359 nan 8.270 nan 0.000 0.621 45 S N -1.768 113.948 115.700 0.027 0.000 4.199 45 S HA 0.352 4.824 4.470 0.004 0.000 0.257 45 S C -0.745 173.855 174.600 -0.001 0.000 1.079 45 S CA -0.364 57.850 58.200 0.024 0.000 1.498 45 S CB 1.097 64.327 63.200 0.049 0.000 1.260 45 S HN 0.492 nan 8.310 nan 0.000 0.749 46 Q N 0.741 120.546 119.800 0.007 0.000 2.347 46 Q HA -0.107 4.236 4.340 0.004 0.000 0.283 46 Q C -1.553 174.445 176.000 -0.003 0.000 1.324 46 Q CA 0.570 56.373 55.803 -0.000 0.000 0.664 46 Q CB -2.100 26.634 28.738 -0.006 0.000 1.076 46 Q HN 0.843 nan 8.270 nan 0.000 0.371 47 N N -2.764 115.942 118.700 0.010 0.000 3.632 47 N HA -0.106 4.636 4.740 0.004 0.000 0.255 47 N C -2.199 173.331 175.510 0.034 0.000 1.094 47 N CA 0.298 53.358 53.050 0.016 0.000 0.679 47 N CB -1.475 37.018 38.487 0.011 0.000 1.225 47 N HN 0.268 nan 8.380 nan 0.000 0.592 48 P HA -0.278 nan 4.420 nan 0.000 0.233 48 P C 1.166 178.574 177.300 0.181 0.000 1.100 48 P CA 2.982 66.140 63.100 0.097 0.000 1.009 48 P CB -0.146 31.604 31.700 0.083 0.000 0.759 49 G N -2.955 105.945 108.800 0.166 0.000 4.750 49 G HA2 0.195 4.157 3.960 0.004 0.000 0.266 49 G HA3 0.195 4.157 3.960 0.004 0.000 0.266 49 G C 0.413 175.402 174.900 0.147 0.000 1.000 49 G CA 0.329 45.570 45.100 0.235 0.000 0.776 49 G HN 0.419 nan 8.290 nan 0.000 0.357 50 V N -0.242 119.731 119.914 0.098 0.000 3.564 50 V HA 0.287 4.409 4.120 0.004 0.000 0.283 50 V C 0.756 176.886 176.094 0.060 0.000 1.227 50 V CA 0.025 62.363 62.300 0.062 0.000 1.217 50 V CB -1.122 30.726 31.823 0.041 0.000 0.994 50 V HN 0.098 nan 8.190 nan 0.000 0.446 51 S N 0.581 116.338 115.700 0.095 0.000 2.655 51 S HA 0.583 5.055 4.470 0.004 0.000 0.265 51 S C 0.450 175.101 174.600 0.086 0.000 1.240 51 S CA -0.107 58.145 58.200 0.086 0.000 0.986 51 S CB 1.326 64.603 63.200 0.127 0.000 0.985 51 S HN 0.690 nan 8.310 nan 0.000 0.562 52 T N 0.477 115.074 114.554 0.072 0.000 2.888 52 T HA 0.648 5.000 4.350 0.004 0.000 0.288 52 T C -1.223 173.537 174.700 0.100 0.000 1.063 52 T CA -0.515 61.631 62.100 0.077 0.000 1.010 52 T CB 1.430 70.323 68.868 0.041 0.000 1.214 52 T HN 0.321 nan 8.240 nan 0.000 0.533 53 V N 1.871 121.864 119.914 0.132 0.000 2.567 53 V HA 0.405 4.528 4.120 0.004 0.000 0.298 53 V C -0.845 175.365 176.094 0.193 0.000 1.047 53 V CA -0.743 61.652 62.300 0.159 0.000 0.880 53 V CB 1.805 33.733 31.823 0.175 0.000 1.009 53 V HN 0.707 nan 8.190 nan 0.000 0.429 54 V N 6.627 126.618 119.914 0.128 0.000 2.350 54 V HA 0.508 4.631 4.120 0.004 0.000 0.276 54 V C 0.015 176.204 176.094 0.158 0.000 1.028 54 V CA -0.408 61.959 62.300 0.111 0.000 0.860 54 V CB 1.309 33.142 31.823 0.017 0.000 0.990 54 V HN 0.615 nan 8.190 nan 0.000 0.453 55 L N 3.483 124.833 121.223 0.212 0.000 2.352 55 L HA 0.753 5.095 4.340 0.004 0.000 0.269 55 L C 1.394 178.373 176.870 0.182 0.000 1.034 55 L CA -0.020 54.955 54.840 0.226 0.000 0.806 55 L CB 1.346 43.577 42.059 0.286 0.000 1.244 55 L HN 0.845 nan 8.230 nan 0.000 0.447 56 G N 0.908 109.822 108.800 0.191 0.000 2.184 56 G HA2 -0.267 3.695 3.960 0.004 0.000 0.264 56 G HA3 -0.267 3.695 3.960 0.004 0.000 0.264 56 G C 0.394 175.415 174.900 0.202 0.000 0.975 56 G CA 0.192 45.392 45.100 0.165 0.000 0.642 56 G HN 0.941 nan 8.290 nan 0.000 0.536 57 A N -1.328 121.641 122.820 0.247 0.000 2.366 57 A HA 0.726 5.048 4.320 0.004 0.000 0.250 57 A C 0.503 178.399 177.584 0.520 0.000 1.099 57 A CA 1.349 53.552 52.037 0.277 0.000 0.794 57 A CB 0.730 19.785 19.000 0.092 0.000 1.056 57 A HN 1.390 nan 8.150 nan 0.000 0.499 58 Y N -0.765 119.734 120.300 0.332 0.000 3.326 58 Y HA 0.221 4.773 4.550 0.004 0.000 0.172 58 Y C -0.262 175.895 175.900 0.427 0.000 0.896 58 Y CA 0.351 58.692 58.100 0.401 0.000 1.808 58 Y CB 0.112 38.732 38.460 0.267 0.000 1.427 58 Y HN 0.575 nan 8.280 nan 0.000 0.334 59 D N 2.083 122.521 120.400 0.063 0.000 2.347 59 D HA 0.186 4.828 4.640 0.004 0.000 0.235 59 D C 1.094 177.265 176.300 -0.215 0.000 1.149 59 D CA 0.222 54.036 54.000 -0.310 0.000 0.850 59 D CB 0.913 41.566 40.800 -0.246 0.000 1.061 59 D HN 0.513 nan 8.370 nan 0.000 0.487 60 L N 3.375 124.412 121.223 -0.311 0.000 2.261 60 L HA -0.136 4.206 4.340 0.004 0.000 0.216 60 L C 2.252 178.980 176.870 -0.236 0.000 1.114 60 L CA 0.902 55.539 54.840 -0.339 0.000 0.777 60 L CB -0.060 41.728 42.059 -0.453 0.000 0.910 60 L HN 0.324 nan 8.230 nan 0.000 0.440 61 R N -1.041 119.320 120.500 -0.231 0.000 2.275 61 R HA 0.024 4.366 4.340 0.004 0.000 0.199 61 R C 0.887 177.128 176.300 -0.097 0.000 0.989 61 R CA 0.028 56.034 56.100 -0.157 0.000 1.016 61 R CB 0.166 30.372 30.300 -0.157 0.000 0.918 61 R HN 0.122 nan 8.270 nan 0.000 0.473 62 R N -0.342 120.112 120.500 -0.077 0.000 2.797 62 R HA 0.214 4.557 4.340 0.004 0.000 0.251 62 R C 0.699 176.987 176.300 -0.020 0.000 1.107 62 R CA -0.370 55.714 56.100 -0.025 0.000 1.084 62 R CB 0.702 31.013 30.300 0.017 0.000 1.205 62 R HN -0.252 nan 8.270 nan 0.000 0.515 63 R N 0.634 121.131 120.500 -0.004 0.000 2.210 63 R HA 0.160 4.503 4.340 0.004 0.000 0.203 63 R C -0.380 175.926 176.300 0.011 0.000 1.010 63 R CA 0.383 56.479 56.100 -0.006 0.000 1.008 63 R CB -0.245 30.050 30.300 -0.008 0.000 0.923 63 R HN 0.743 nan 8.270 nan 0.000 0.469 64 E N 0.650 120.870 120.200 0.032 0.000 2.165 64 E HA -0.319 4.033 4.350 0.004 0.000 0.203 64 E C 0.325 176.944 176.600 0.031 0.000 1.335 64 E CA 0.287 56.717 56.400 0.050 0.000 0.708 64 E CB -0.763 28.988 29.700 0.086 0.000 1.105 64 E HN 0.334 nan 8.360 nan 0.000 0.346 65 R N 0.295 120.804 120.500 0.015 0.000 2.103 65 R HA -0.216 4.127 4.340 0.004 0.000 0.242 65 R C 1.486 177.788 176.300 0.004 0.000 1.142 65 R CA 1.471 57.573 56.100 0.003 0.000 0.960 65 R CB -0.139 30.159 30.300 -0.003 0.000 0.858 65 R HN 0.220 nan 8.270 nan 0.000 0.439 66 Q N -0.462 119.344 119.800 0.011 0.000 2.322 66 Q HA 0.028 4.370 4.340 0.004 0.000 0.203 66 Q C 1.154 177.164 176.000 0.016 0.000 0.923 66 Q CA 0.680 56.488 55.803 0.009 0.000 0.949 66 Q CB 0.777 29.520 28.738 0.008 0.000 1.039 66 Q HN 0.359 nan 8.270 nan 0.000 0.496 67 S N -2.489 113.227 115.700 0.026 0.000 2.769 67 S HA 0.265 4.737 4.470 0.004 0.000 0.258 67 S C 0.797 175.427 174.600 0.050 0.000 1.080 67 S CA -0.565 57.658 58.200 0.038 0.000 0.943 67 S CB 0.563 63.792 63.200 0.047 0.000 0.893 67 S HN 0.055 nan 8.310 nan 0.000 0.490 68 R N 0.999 121.525 120.500 0.044 0.000 2.649 68 R HA 0.551 4.894 4.340 0.004 0.000 0.270 68 R C -0.604 175.702 176.300 0.011 0.000 1.105 68 R CA 0.083 56.209 56.100 0.043 0.000 1.193 68 R CB 0.233 30.548 30.300 0.026 0.000 1.120 68 R HN 0.426 nan 8.270 nan 0.000 0.561 69 Q N -0.036 119.765 119.800 0.002 0.000 2.263 69 Q HA 0.248 4.591 4.340 0.004 0.000 0.262 69 Q C -1.547 174.325 176.000 -0.213 0.000 0.984 69 Q CA -0.372 55.360 55.803 -0.118 0.000 0.813 69 Q CB 2.892 31.661 28.738 0.051 0.000 1.299 69 Q HN 0.494 nan 8.270 nan 0.000 0.428 70 T N 2.505 116.792 114.554 -0.445 0.000 2.823 70 T HA 0.749 5.101 4.350 0.004 0.000 0.279 70 T C -0.949 173.429 174.700 -0.537 0.000 0.998 70 T CA -0.305 61.604 62.100 -0.318 0.000 0.994 70 T CB 0.511 69.286 68.868 -0.155 0.000 0.960 70 T HN 0.271 nan 8.240 nan 0.000 0.448 71 F N 0.784 120.736 119.950 0.003 0.000 2.613 71 F HA 0.568 5.097 4.527 0.003 0.000 0.310 71 F C 0.449 176.249 175.800 -0.001 0.000 1.085 71 F CA -1.105 56.892 58.000 -0.004 0.000 0.945 71 F CB 1.899 40.894 39.000 -0.008 0.000 1.298 71 F HN 0.569 nan 8.300 nan 0.000 0.455 72 S N 1.064 116.883 115.700 0.198 0.000 2.608 72 S HA 0.788 5.260 4.470 0.004 0.000 0.291 72 S C -0.765 173.885 174.600 0.083 0.000 1.146 72 S CA -0.718 57.547 58.200 0.109 0.000 1.043 72 S CB 1.282 64.521 63.200 0.065 0.000 1.037 72 S HN 0.495 nan 8.310 nan 0.000 0.520 73 I N 2.839 123.437 120.570 0.046 0.000 2.301 73 I HA 0.183 4.355 4.170 0.004 0.000 0.292 73 I C 0.887 176.993 176.117 -0.019 0.000 1.046 73 I CA -0.345 60.954 61.300 -0.002 0.000 1.282 73 I CB 1.272 39.271 38.000 -0.001 0.000 1.409 73 I HN 0.761 nan 8.210 nan 0.000 0.484 74 S N 3.145 118.817 115.700 -0.046 0.000 2.395 74 S HA -0.003 4.469 4.470 0.004 0.000 0.225 74 S C 0.674 175.252 174.600 -0.036 0.000 1.027 74 S CA 0.552 58.728 58.200 -0.039 0.000 0.965 74 S CB -0.016 63.150 63.200 -0.058 0.000 0.812 74 S HN 0.825 nan 8.310 nan 0.000 0.482 75 S N -0.285 115.385 115.700 -0.051 0.000 2.625 75 S HA 0.761 5.234 4.470 0.004 0.000 0.271 75 S C -1.256 173.317 174.600 -0.045 0.000 1.161 75 S CA -1.074 57.108 58.200 -0.030 0.000 0.820 75 S CB 1.455 64.655 63.200 -0.001 0.000 1.137 75 S HN 0.127 nan 8.310 nan 0.000 0.470 76 M N 1.405 120.981 119.600 -0.039 0.000 2.433 76 M HA 0.591 5.073 4.480 0.004 0.000 0.290 76 M C -1.444 174.859 176.300 0.005 0.000 1.173 76 M CA -0.410 54.847 55.300 -0.071 0.000 0.905 76 M CB 2.735 35.223 32.600 -0.187 0.000 1.692 76 M HN 0.767 nan 8.290 nan 0.000 0.462 77 S N 1.440 117.171 115.700 0.052 0.000 2.541 77 S HA 0.802 5.274 4.470 0.004 0.000 0.280 77 S C -1.325 173.459 174.600 0.307 0.000 1.112 77 S CA -0.912 57.390 58.200 0.169 0.000 0.925 77 S CB 2.197 65.484 63.200 0.146 0.000 1.067 77 S HN 0.688 nan 8.310 nan 0.000 0.479 78 E N 0.357 120.759 120.200 0.336 0.000 2.413 78 E HA 0.565 4.917 4.350 0.004 0.000 0.277 78 E C -1.353 175.231 176.600 -0.027 0.000 0.958 78 E CA -0.964 55.542 56.400 0.176 0.000 0.779 78 E CB 0.615 30.355 29.700 0.068 0.000 1.278 78 E HN 0.290 nan 8.360 nan 0.000 0.456 79 N N 0.607 119.042 118.700 -0.441 0.000 2.898 79 N HA 0.376 5.118 4.740 0.004 0.000 0.245 79 N C -0.002 175.397 175.510 -0.185 0.000 1.185 79 N CA 0.328 53.065 53.050 -0.522 0.000 0.879 79 N CB 0.528 38.260 38.487 -1.258 0.000 1.157 79 N HN 1.008 nan 8.380 nan 0.000 0.503 80 G N 2.074 110.834 108.800 -0.067 0.000 2.198 80 G HA2 -0.325 3.637 3.960 0.004 0.000 0.257 80 G HA3 -0.325 3.637 3.960 0.004 0.000 0.257 80 G C -0.120 174.800 174.900 0.034 0.000 1.042 80 G CA 0.253 45.343 45.100 -0.017 0.000 0.791 80 G HN 0.634 nan 8.290 nan 0.000 0.502 81 Y N 1.485 121.754 120.300 -0.052 0.000 2.610 81 Y HA 0.454 5.006 4.550 0.004 0.000 0.332 81 Y C 0.134 176.025 175.900 -0.015 0.000 1.201 81 Y CA -0.386 57.695 58.100 -0.031 0.000 1.465 81 Y CB 0.920 39.363 38.460 -0.029 0.000 1.283 81 Y HN 0.231 nan 8.280 nan 0.000 0.563 82 D N 8.269 128.243 120.400 -0.710 0.000 2.575 82 D HA 0.231 4.873 4.640 0.004 0.000 0.250 82 D C -2.429 173.429 176.300 -0.737 0.000 1.279 82 D CA -1.813 51.788 54.000 -0.666 0.000 0.925 82 D CB 2.455 43.088 40.800 -0.278 0.000 1.261 82 D HN 0.289 nan 8.370 nan 0.000 0.567 83 P HA -0.103 nan 4.420 nan 0.000 0.221 83 P C 1.200 178.372 177.300 -0.213 0.000 1.150 83 P CA 0.801 63.647 63.100 -0.424 0.000 0.800 83 P CB 0.585 32.122 31.700 -0.272 0.000 0.787 84 Q N 0.420 120.100 119.800 -0.200 0.000 2.046 84 Q HA -0.187 4.155 4.340 0.004 0.000 0.200 84 Q C 2.098 178.006 176.000 -0.152 0.000 0.975 84 Q CA 1.829 57.545 55.803 -0.145 0.000 0.836 84 Q CB -0.784 27.885 28.738 -0.115 0.000 0.896 84 Q HN 0.087 nan 8.270 nan 0.000 0.428 85 Q N -0.590 119.119 119.800 -0.151 0.000 2.282 85 Q HA 0.188 4.530 4.340 0.004 0.000 0.206 85 Q C -0.651 175.269 176.000 -0.134 0.000 0.878 85 Q CA 0.223 55.942 55.803 -0.140 0.000 0.944 85 Q CB 0.564 29.247 28.738 -0.092 0.000 1.100 85 Q HN 0.368 nan 8.270 nan 0.000 0.509 86 N N 0.118 118.749 118.700 -0.114 0.000 2.758 86 N HA -0.182 4.560 4.740 0.004 0.000 0.248 86 N C -1.464 174.128 175.510 0.138 0.000 1.076 86 N CA 0.678 53.745 53.050 0.029 0.000 0.696 86 N CB -1.366 37.062 38.487 -0.099 0.000 0.979 86 N HN 0.315 nan 8.380 nan 0.000 0.550 87 L N 0.513 121.784 121.223 0.079 0.000 2.325 87 L HA 0.338 4.680 4.340 0.004 0.000 0.279 87 L C 0.750 177.755 176.870 0.226 0.000 1.054 87 L CA -0.628 54.295 54.840 0.139 0.000 0.804 87 L CB 0.883 42.983 42.059 0.067 0.000 1.200 87 L HN 0.170 nan 8.230 nan 0.000 0.436 88 N N 1.076 119.937 118.700 0.268 0.000 2.758 88 N HA -0.200 4.543 4.740 0.004 0.000 0.248 88 N C -0.432 175.160 175.510 0.138 0.000 1.076 88 N CA 0.632 53.837 53.050 0.259 0.000 0.696 88 N CB -1.381 37.266 38.487 0.267 0.000 0.979 88 N HN 0.646 nan 8.380 nan 0.000 0.550 89 D N 0.925 121.412 120.400 0.146 0.000 2.455 89 D HA 0.407 5.049 4.640 0.004 0.000 0.234 89 D C -0.347 175.842 176.300 -0.185 0.000 1.224 89 D CA -0.088 53.880 54.000 -0.055 0.000 0.999 89 D CB -0.019 40.827 40.800 0.076 0.000 1.072 89 D HN 0.332 nan 8.370 nan 0.000 0.514 90 L N 3.523 124.575 121.223 -0.285 0.000 2.591 90 L HA 0.621 4.963 4.340 0.004 0.000 0.257 90 L C -2.062 174.714 176.870 -0.158 0.000 0.935 90 L CA -0.616 54.064 54.840 -0.266 0.000 0.873 90 L CB 1.720 43.442 42.059 -0.563 0.000 1.397 90 L HN 0.360 nan 8.230 nan 0.000 0.414 91 M N 4.623 124.201 119.600 -0.036 0.000 2.414 91 M HA 0.599 5.082 4.480 0.004 0.000 0.287 91 M C -2.237 174.092 176.300 0.048 0.000 1.181 91 M CA -0.441 54.874 55.300 0.025 0.000 0.933 91 M CB 1.972 34.524 32.600 -0.080 0.000 1.732 91 M HN 0.599 nan 8.290 nan 0.000 0.486 92 L N 4.998 126.264 121.223 0.072 0.000 2.329 92 L HA 0.642 4.984 4.340 0.004 0.000 0.279 92 L C -1.276 175.635 176.870 0.069 0.000 1.014 92 L CA -0.838 54.040 54.840 0.063 0.000 0.814 92 L CB 1.870 43.917 42.059 -0.020 0.000 1.257 92 L HN 0.641 nan 8.230 nan 0.000 0.424 93 L N 3.061 124.341 121.223 0.094 0.000 2.322 93 L HA 0.483 4.825 4.340 0.004 0.000 0.281 93 L C -0.269 176.586 176.870 -0.025 0.000 1.014 93 L CA -0.412 54.433 54.840 0.008 0.000 0.815 93 L CB 1.707 43.740 42.059 -0.042 0.000 1.247 93 L HN 0.614 nan 8.230 nan 0.000 0.421 94 Q N 3.667 123.369 119.800 -0.162 0.000 2.303 94 Q HA 0.493 4.835 4.340 0.004 0.000 0.257 94 Q C -1.071 174.714 176.000 -0.357 0.000 0.941 94 Q CA -0.672 54.806 55.803 -0.542 0.000 0.931 94 Q CB 1.396 29.880 28.738 -0.425 0.000 1.215 94 Q HN 0.580 nan 8.270 nan 0.000 0.437 95 L N 3.607 124.566 121.223 -0.441 0.000 2.417 95 L HA 0.076 4.418 4.340 0.004 0.000 0.268 95 L C 1.557 178.328 176.870 -0.165 0.000 1.158 95 L CA -0.409 54.253 54.840 -0.297 0.000 0.819 95 L CB 0.536 42.251 42.059 -0.574 0.000 1.112 95 L HN 0.822 nan 8.230 nan 0.000 0.458 96 D N 1.934 122.338 120.400 0.005 0.000 2.311 96 D HA -0.146 4.497 4.640 0.004 0.000 0.212 96 D C 0.478 176.812 176.300 0.058 0.000 0.972 96 D CA 0.800 54.826 54.000 0.043 0.000 0.887 96 D CB 0.272 41.129 40.800 0.095 0.000 0.915 96 D HN 0.678 nan 8.370 nan 0.000 0.497 97 R N -0.712 119.848 120.500 0.100 0.000 2.728 97 R HA 0.273 4.615 4.340 0.004 0.000 0.274 97 R C -1.347 174.996 176.300 0.071 0.000 1.030 97 R CA -0.853 55.311 56.100 0.106 0.000 0.876 97 R CB 0.878 31.284 30.300 0.177 0.000 1.259 97 R HN -0.241 nan 8.270 nan 0.000 0.468 98 E N 0.797 121.030 120.200 0.055 0.000 2.417 98 E HA 0.173 4.525 4.350 0.004 0.000 0.261 98 E C -0.224 176.437 176.600 0.102 0.000 1.000 98 E CA 0.286 56.693 56.400 0.011 0.000 0.919 98 E CB 1.029 30.736 29.700 0.012 0.000 0.955 98 E HN 0.522 nan 8.360 nan 0.000 0.455 99 A N 4.876 127.684 122.820 -0.020 0.000 2.401 99 A HA 0.073 4.395 4.320 0.004 0.000 0.259 99 A C 0.272 177.929 177.584 0.121 0.000 1.103 99 A CA -0.434 51.691 52.037 0.148 0.000 0.789 99 A CB 0.307 19.280 19.000 -0.044 0.000 1.035 99 A HN 0.581 nan 8.150 nan 0.000 0.491 100 N N 2.217 121.018 118.700 0.169 0.000 2.430 100 N HA 0.124 4.866 4.740 0.004 0.000 0.265 100 N C -0.659 174.898 175.510 0.078 0.000 1.100 100 N CA -0.078 53.028 53.050 0.094 0.000 0.961 100 N CB 0.795 39.329 38.487 0.080 0.000 1.075 100 N HN 0.510 nan 8.380 nan 0.000 0.478 101 L N 3.590 124.841 121.223 0.047 0.000 2.433 101 L HA 0.094 4.436 4.340 0.004 0.000 0.284 101 L C 1.362 178.255 176.870 0.037 0.000 1.120 101 L CA 0.313 55.177 54.840 0.040 0.000 0.879 101 L CB -0.546 41.525 42.059 0.020 0.000 1.232 101 L HN 0.583 nan 8.230 nan 0.000 0.454 102 T N -1.062 113.519 114.554 0.045 0.000 2.844 102 T HA 0.248 4.600 4.350 0.004 0.000 0.274 102 T C 1.233 175.949 174.700 0.027 0.000 0.991 102 T CA 0.061 62.181 62.100 0.033 0.000 0.983 102 T CB 1.394 70.284 68.868 0.037 0.000 1.310 102 T HN 0.452 nan 8.240 nan 0.000 0.596 103 S N -0.170 115.539 115.700 0.015 0.000 2.489 103 S HA -0.016 4.456 4.470 0.004 0.000 0.228 103 S C 1.775 176.376 174.600 0.001 0.000 0.995 103 S CA 0.804 59.005 58.200 0.002 0.000 0.934 103 S CB -0.852 62.342 63.200 -0.011 0.000 0.771 103 S HN 0.941 nan 8.310 nan 0.000 0.522 104 S N -0.204 115.506 115.700 0.017 0.000 2.539 104 S HA 0.457 4.929 4.470 0.004 0.000 0.221 104 S C 0.058 174.689 174.600 0.052 0.000 0.987 104 S CA -0.439 57.774 58.200 0.022 0.000 0.929 104 S CB 0.266 63.483 63.200 0.028 0.000 0.832 104 S HN 0.259 nan 8.310 nan 0.000 0.492 105 V N 2.349 122.301 119.914 0.062 0.000 2.612 105 V HA 0.712 4.834 4.120 0.004 0.000 0.301 105 V C -0.252 175.896 176.094 0.089 0.000 1.059 105 V CA -0.007 62.349 62.300 0.093 0.000 0.886 105 V CB 1.659 33.550 31.823 0.113 0.000 1.007 105 V HN 0.626 nan 8.190 nan 0.000 0.426 106 T N 2.419 117.044 114.554 0.118 0.000 2.754 106 T HA 0.724 5.076 4.350 0.004 0.000 0.296 106 T C -0.805 173.994 174.700 0.164 0.000 1.205 106 T CA -0.753 61.420 62.100 0.121 0.000 1.009 106 T CB 1.729 70.665 68.868 0.114 0.000 1.368 106 T HN 0.306 nan 8.240 nan 0.000 0.509 107 I N 1.454 122.097 120.570 0.122 0.000 2.385 107 I HA 0.428 4.601 4.170 0.004 0.000 0.294 107 I C -0.642 175.528 176.117 0.089 0.000 0.988 107 I CA -1.038 60.325 61.300 0.105 0.000 1.265 107 I CB 1.552 39.580 38.000 0.047 0.000 1.388 107 I HN 0.515 nan 8.210 nan 0.000 0.480 108 L N 9.691 130.935 121.223 0.036 0.000 2.275 108 L HA 0.558 4.900 4.340 0.004 0.000 0.288 108 L C -2.331 174.479 176.870 -0.101 0.000 1.046 108 L CA -1.546 53.212 54.840 -0.137 0.000 0.805 108 L CB 0.694 42.482 42.059 -0.451 0.000 1.193 108 L HN 0.283 nan 8.230 nan 0.000 0.426 109 P HA 0.271 nan 4.420 nan 0.000 0.274 109 P C -1.150 176.085 177.300 -0.109 0.000 1.256 109 P CA -0.293 62.761 63.100 -0.077 0.000 0.795 109 P CB 0.803 32.465 31.700 -0.063 0.000 1.038 110 L N 1.403 122.572 121.223 -0.091 0.000 2.354 110 L HA 0.472 4.814 4.340 0.004 0.000 0.269 110 L C -2.080 174.712 176.870 -0.130 0.000 1.005 110 L CA -2.313 52.458 54.840 -0.115 0.000 0.819 110 L CB 1.894 43.911 42.059 -0.070 0.000 1.311 110 L HN 0.234 nan 8.230 nan 0.000 0.423 111 P HA 0.172 nan 4.420 nan 0.000 0.272 111 P C -0.720 176.531 177.300 -0.080 0.000 1.240 111 P CA -0.311 62.670 63.100 -0.198 0.000 0.791 111 P CB 0.717 32.195 31.700 -0.370 0.000 0.978 112 L N 0.271 121.472 121.223 -0.036 0.000 2.439 112 L HA 0.220 4.562 4.340 0.004 0.000 0.261 112 L C 1.071 177.944 176.870 0.004 0.000 1.153 112 L CA -0.820 54.013 54.840 -0.011 0.000 0.808 112 L CB 0.217 42.275 42.059 -0.002 0.000 1.126 112 L HN 0.392 nan 8.230 nan 0.000 0.460 113 Q N 2.127 121.932 119.800 0.009 0.000 2.368 113 Q HA -0.165 4.177 4.340 0.004 0.000 0.331 113 Q C 0.277 176.284 176.000 0.012 0.000 1.086 113 Q CA 0.868 56.679 55.803 0.013 0.000 1.031 113 Q CB 0.065 28.808 28.738 0.009 0.000 1.125 113 Q HN 0.579 nan 8.270 nan 0.000 0.389 114 N N 0.046 118.752 118.700 0.010 0.000 2.936 114 N HA -0.230 4.513 4.740 0.004 0.000 0.236 114 N C -0.842 174.687 175.510 0.032 0.000 0.930 114 N CA 1.175 54.231 53.050 0.011 0.000 0.966 114 N CB -1.881 36.605 38.487 -0.000 0.000 1.090 114 N HN 0.754 nan 8.380 nan 0.000 0.592 115 A N -0.077 122.775 122.820 0.053 0.000 2.366 115 A HA 0.604 4.926 4.320 0.004 0.000 0.250 115 A C 0.982 178.629 177.584 0.105 0.000 1.099 115 A CA 0.982 53.067 52.037 0.081 0.000 0.794 115 A CB 0.339 19.406 19.000 0.111 0.000 1.056 115 A HN 0.496 nan 8.150 nan 0.000 0.499 116 T N -2.817 111.785 114.554 0.079 0.000 2.865 116 T HA 0.644 4.997 4.350 0.004 0.000 0.294 116 T C -0.958 173.694 174.700 -0.081 0.000 1.119 116 T CA -0.679 61.431 62.100 0.017 0.000 1.007 116 T CB 1.305 70.171 68.868 -0.003 0.000 1.225 116 T HN 0.851 nan 8.240 nan 0.000 0.515 117 V N 1.916 121.734 119.914 -0.160 0.000 2.525 117 V HA 0.424 4.546 4.120 0.004 0.000 0.299 117 V C 0.184 176.197 176.094 -0.134 0.000 1.034 117 V CA -1.005 61.151 62.300 -0.239 0.000 0.863 117 V CB 1.391 32.946 31.823 -0.447 0.000 0.999 117 V HN 1.092 nan 8.190 nan 0.000 0.423 118 E N 4.265 124.405 120.200 -0.100 0.000 2.373 118 E HA 0.593 4.945 4.350 0.004 0.000 0.263 118 E C 0.203 176.762 176.600 -0.068 0.000 1.073 118 E CA -0.439 55.921 56.400 -0.067 0.000 0.894 118 E CB 1.489 31.160 29.700 -0.048 0.000 1.008 118 E HN 0.772 nan 8.360 nan 0.000 0.420 119 A N 1.933 124.722 122.820 -0.052 0.000 2.531 119 A HA 0.388 4.710 4.320 0.004 0.000 0.236 119 A C 1.291 178.849 177.584 -0.043 0.000 1.062 119 A CA 0.616 52.624 52.037 -0.048 0.000 0.760 119 A CB -0.600 18.379 19.000 -0.035 0.000 0.995 119 A HN 1.242 nan 8.150 nan 0.000 0.501 120 G N 1.474 110.249 108.800 -0.043 0.000 2.234 120 G HA2 -0.207 3.755 3.960 0.004 0.000 0.235 120 G HA3 -0.207 3.755 3.960 0.004 0.000 0.235 120 G C 0.545 175.422 174.900 -0.039 0.000 0.997 120 G CA 0.408 45.487 45.100 -0.034 0.000 0.623 120 G HN 1.217 nan 8.290 nan 0.000 0.514 121 T N 2.141 116.662 114.554 -0.054 0.000 2.932 121 T HA 0.440 4.793 4.350 0.004 0.000 0.312 121 T C 0.731 175.398 174.700 -0.055 0.000 1.071 121 T CA 0.159 62.222 62.100 -0.061 0.000 1.128 121 T CB 0.675 69.487 68.868 -0.094 0.000 0.984 121 T HN 0.407 nan 8.240 nan 0.000 0.549 122 R N 1.374 121.850 120.500 -0.039 0.000 2.254 122 R HA 0.541 4.883 4.340 0.004 0.000 0.318 122 R C -0.680 175.604 176.300 -0.028 0.000 1.031 122 R CA -0.513 55.573 56.100 -0.023 0.000 0.905 122 R CB 0.531 30.830 30.300 -0.002 0.000 1.050 122 R HN 0.611 nan 8.270 nan 0.000 0.456 123 c N 1.089 119.671 118.600 -0.029 0.000 3.259 123 c HA 0.515 5.087 4.570 0.004 0.000 0.328 123 c C -0.667 173.426 174.090 0.004 0.000 1.425 123 c CA -0.882 55.425 56.329 -0.036 0.000 1.465 123 c CB 2.303 44.748 42.510 -0.108 0.000 1.890 123 c HN 0.698 nan 8.230 nan 0.000 0.450 124 Q N 0.037 119.842 119.800 0.008 0.000 2.389 124 Q HA 0.760 5.103 4.340 0.004 0.000 0.277 124 Q C -1.662 174.340 176.000 0.002 0.000 1.082 124 Q CA -0.428 55.414 55.803 0.066 0.000 0.810 124 Q CB 2.783 31.613 28.738 0.152 0.000 1.374 124 Q HN 0.562 nan 8.270 nan 0.000 0.422 125 V N 0.384 120.317 119.914 0.031 0.000 2.789 125 V HA 0.975 5.098 4.120 0.004 0.000 0.311 125 V C -1.814 174.260 176.094 -0.034 0.000 1.073 125 V CA -0.310 61.995 62.300 0.008 0.000 0.921 125 V CB 1.840 33.728 31.823 0.109 0.000 1.009 125 V HN 0.890 nan 8.190 nan 0.000 0.426 126 A N 3.699 126.431 122.820 -0.147 0.000 2.549 126 A HA 1.063 5.385 4.320 0.004 0.000 0.297 126 A C -0.226 177.244 177.584 -0.189 0.000 1.061 126 A CA 0.003 51.887 52.037 -0.255 0.000 0.690 126 A CB 1.929 20.419 19.000 -0.849 0.000 1.287 126 A HN 2.191 nan 8.150 nan 0.000 0.402 127 G N -0.725 107.967 108.800 -0.180 0.000 2.349 127 G HA2 0.421 4.384 3.960 0.004 0.000 0.294 127 G HA3 0.421 4.384 3.960 0.004 0.000 0.294 127 G C -0.920 173.894 174.900 -0.142 0.000 1.380 127 G CA -0.561 44.455 45.100 -0.140 0.000 0.811 127 G HN 0.747 nan 8.290 nan 0.000 0.519 128 W N 1.397 122.684 121.300 -0.022 0.000 3.269 128 W HA 0.392 5.054 4.660 0.004 0.000 0.413 128 W C 0.978 177.438 176.519 -0.098 0.000 1.057 128 W CA -0.079 57.187 57.345 -0.133 0.000 1.953 128 W CB 0.576 29.792 29.460 -0.406 0.000 1.053 128 W HN 0.732 nan 8.180 nan 0.000 0.753 129 G N 1.079 109.992 108.800 0.188 0.000 2.580 129 G HA2 0.271 4.233 3.960 0.004 0.000 0.278 129 G HA3 0.271 4.233 3.960 0.004 0.000 0.278 129 G C 0.292 175.253 174.900 0.102 0.000 1.212 129 G CA -0.339 44.858 45.100 0.162 0.000 0.939 129 G HN 0.024 nan 8.290 nan 0.000 0.513 130 S N -1.117 114.634 115.700 0.084 0.000 2.617 130 S HA 0.145 4.617 4.470 0.004 0.000 0.259 130 S C 0.749 175.378 174.600 0.047 0.000 1.301 130 S CA -0.280 57.955 58.200 0.059 0.000 0.984 130 S CB 1.212 64.442 63.200 0.049 0.000 0.954 130 S HN 0.631 nan 8.310 nan 0.000 0.572 131 Q N 0.034 119.856 119.800 0.037 0.000 2.282 131 Q HA 0.225 4.567 4.340 0.004 0.000 0.206 131 Q C 0.279 176.293 176.000 0.024 0.000 0.878 131 Q CA 0.006 55.825 55.803 0.027 0.000 0.944 131 Q CB 0.146 28.897 28.738 0.022 0.000 1.100 131 Q HN 0.759 nan 8.270 nan 0.000 0.509 132 R N -1.313 119.203 120.500 0.026 0.000 2.664 132 R HA 0.366 4.708 4.340 0.004 0.000 0.266 132 R C -1.296 175.019 176.300 0.024 0.000 1.046 132 R CA -0.653 55.461 56.100 0.023 0.000 0.885 132 R CB 0.723 31.035 30.300 0.019 0.000 1.254 132 R HN -0.179 nan 8.270 nan 0.000 0.465 133 S N 0.797 116.511 115.700 0.023 0.000 2.673 133 S HA 0.255 4.728 4.470 0.004 0.000 0.308 133 S C 0.812 175.424 174.600 0.020 0.000 1.246 133 S CA 0.755 58.968 58.200 0.023 0.000 1.077 133 S CB 0.176 63.389 63.200 0.021 0.000 0.814 133 S HN 1.111 nan 8.310 nan 0.000 0.503 134 G N 2.638 111.451 108.800 0.021 0.000 2.342 134 G HA2 0.155 4.117 3.960 0.004 0.000 0.267 134 G HA3 0.155 4.117 3.960 0.004 0.000 0.267 134 G C 0.176 175.087 174.900 0.017 0.000 0.922 134 G CA -0.150 44.960 45.100 0.017 0.000 1.342 134 G HN 1.212 nan 8.290 nan 0.000 0.430 135 G N 0.900 109.712 108.800 0.021 0.000 2.682 135 G HA2 0.856 4.818 3.960 0.004 0.000 0.290 135 G HA3 0.856 4.818 3.960 0.004 0.000 0.290 135 G C -0.001 174.913 174.900 0.023 0.000 1.425 135 G CA -0.472 44.641 45.100 0.021 0.000 0.807 135 G HN 1.018 nan 8.290 nan 0.000 0.482 136 R N -0.029 120.484 120.500 0.020 0.000 2.694 136 R HA 0.385 4.728 4.340 0.004 0.000 0.268 136 R C -0.062 176.255 176.300 0.027 0.000 1.061 136 R CA -0.493 55.618 56.100 0.019 0.000 1.133 136 R CB 0.571 30.877 30.300 0.009 0.000 1.020 136 R HN 0.336 nan 8.270 nan 0.000 0.475 137 L N 0.953 122.192 121.223 0.025 0.000 2.474 137 L HA 0.076 4.419 4.340 0.004 0.000 0.259 137 L C 0.890 177.775 176.870 0.026 0.000 1.232 137 L CA -0.208 54.652 54.840 0.034 0.000 0.821 137 L CB 0.720 42.787 42.059 0.013 0.000 1.108 137 L HN 0.736 nan 8.230 nan 0.000 0.495 138 S N -0.226 115.507 115.700 0.054 0.000 2.499 138 S HA 0.216 4.688 4.470 0.004 0.000 0.279 138 S C 1.011 175.652 174.600 0.068 0.000 1.219 138 S CA -0.814 57.430 58.200 0.073 0.000 1.062 138 S CB 0.999 64.259 63.200 0.099 0.000 0.978 138 S HN 0.684 nan 8.310 nan 0.000 0.489 139 R N 3.118 123.599 120.500 -0.033 0.000 2.148 139 R HA 0.098 4.441 4.340 0.004 0.000 0.223 139 R C -0.462 175.659 176.300 -0.299 0.000 1.088 139 R CA 0.741 56.695 56.100 -0.242 0.000 0.985 139 R CB -0.269 29.764 30.300 -0.445 0.000 0.880 139 R HN 0.493 nan 8.270 nan 0.000 0.451 140 F N 1.370 121.341 119.950 0.036 0.000 2.523 140 F HA 0.546 5.076 4.527 0.004 0.000 0.329 140 F C -2.178 173.486 175.800 -0.226 0.000 1.061 140 F CA -3.459 54.443 58.000 -0.163 0.000 0.967 140 F CB 1.263 40.091 39.000 -0.285 0.000 1.218 140 F HN -0.174 nan 8.300 nan 0.000 0.480 141 P HA 0.411 nan 4.420 nan 0.000 0.281 141 P C -1.188 176.083 177.300 -0.048 0.000 1.249 141 P CA -0.593 62.222 63.100 -0.475 0.000 0.810 141 P CB 0.936 32.237 31.700 -0.665 0.000 1.008 142 R N 1.335 121.816 120.500 -0.032 0.000 2.837 142 R HA 0.771 5.113 4.340 0.004 0.000 0.271 142 R C -0.769 175.632 176.300 0.169 0.000 0.993 142 R CA -0.671 55.481 56.100 0.087 0.000 0.931 142 R CB 1.665 31.970 30.300 0.009 0.000 1.206 142 R HN 0.516 nan 8.270 nan 0.000 0.474 143 F N -1.538 118.430 119.950 0.031 0.000 2.613 143 F HA 0.788 5.317 4.527 0.004 0.000 0.310 143 F C -1.473 174.352 175.800 0.043 0.000 1.085 143 F CA -1.238 56.774 58.000 0.021 0.000 0.945 143 F CB 1.314 40.387 39.000 0.120 0.000 1.298 143 F HN 0.268 nan 8.300 nan 0.000 0.455 144 V N 1.882 121.857 119.914 0.101 0.000 3.040 144 V HA 0.537 4.659 4.120 0.004 0.000 0.312 144 V C -1.396 174.781 176.094 0.138 0.000 1.115 144 V CA -0.824 61.487 62.300 0.018 0.000 0.998 144 V CB 2.324 34.150 31.823 0.006 0.000 1.042 144 V HN 0.874 nan 8.190 nan 0.000 0.433 145 N N 2.656 121.412 118.700 0.093 0.000 2.422 145 N HA 0.518 5.261 4.740 0.004 0.000 0.266 145 N C -0.433 175.111 175.510 0.055 0.000 1.007 145 N CA -0.040 53.070 53.050 0.101 0.000 0.941 145 N CB 1.651 40.191 38.487 0.088 0.000 1.115 145 N HN 0.679 nan 8.380 nan 0.000 0.492 146 V N -0.467 119.472 119.914 0.041 0.000 3.177 146 V HA 0.806 4.928 4.120 0.004 0.000 0.319 146 V C 0.156 176.246 176.094 -0.006 0.000 1.125 146 V CA -0.582 61.729 62.300 0.018 0.000 1.029 146 V CB 1.892 33.726 31.823 0.018 0.000 1.119 146 V HN 0.526 nan 8.190 nan 0.000 0.452 147 T N 0.868 115.414 114.554 -0.014 0.000 2.991 147 T HA 0.513 4.865 4.350 0.004 0.000 0.303 147 T C -0.931 173.744 174.700 -0.042 0.000 1.015 147 T CA -0.294 61.789 62.100 -0.029 0.000 1.007 147 T CB 1.257 70.114 68.868 -0.017 0.000 1.034 147 T HN 0.860 nan 8.240 nan 0.000 0.446 148 V N 6.203 126.080 119.914 -0.062 0.000 2.485 148 V HA 0.268 4.390 4.120 0.004 0.000 0.287 148 V C 1.413 177.471 176.094 -0.060 0.000 1.022 148 V CA -0.034 62.222 62.300 -0.074 0.000 1.067 148 V CB 0.541 32.307 31.823 -0.095 0.000 0.967 148 V HN 1.049 nan 8.190 nan 0.000 0.479 149 T N 4.801 119.316 114.554 -0.065 0.000 2.847 149 T HA 0.484 4.837 4.350 0.004 0.000 0.279 149 T C -2.524 172.145 174.700 -0.051 0.000 0.984 149 T CA -1.934 60.131 62.100 -0.057 0.000 0.988 149 T CB 1.257 70.082 68.868 -0.072 0.000 1.040 149 T HN 0.459 nan 8.240 nan 0.000 0.528 150 P HA 0.179 nan 4.420 nan 0.000 0.268 150 P C 0.831 178.117 177.300 -0.023 0.000 1.205 150 P CA -0.125 62.959 63.100 -0.026 0.000 0.771 150 P CB 0.360 32.051 31.700 -0.015 0.000 0.858 151 E N 1.626 121.817 120.200 -0.014 0.000 2.284 151 E HA -0.217 4.135 4.350 0.004 0.000 0.200 151 E C 0.726 177.334 176.600 0.014 0.000 1.008 151 E CA 1.164 57.563 56.400 -0.002 0.000 0.829 151 E CB -0.007 29.697 29.700 0.007 0.000 0.744 151 E HN 0.591 nan 8.360 nan 0.000 0.491 152 D N -0.243 120.165 120.400 0.014 0.000 2.363 152 D HA -0.141 4.501 4.640 0.004 0.000 0.226 152 D C 1.107 177.431 176.300 0.041 0.000 1.020 152 D CA 0.404 54.421 54.000 0.028 0.000 0.892 152 D CB -0.065 40.748 40.800 0.022 0.000 0.900 152 D HN 0.419 nan 8.370 nan 0.000 0.531 153 Q N -1.178 118.642 119.800 0.033 0.000 2.103 153 Q HA 0.242 4.585 4.340 0.004 0.000 0.219 153 Q C 0.595 176.640 176.000 0.075 0.000 0.784 153 Q CA -0.431 55.407 55.803 0.058 0.000 1.014 153 Q CB 0.114 28.869 28.738 0.028 0.000 1.183 153 Q HN 0.125 nan 8.270 nan 0.000 0.469 154 c N 0.752 119.380 118.600 0.047 0.000 2.560 154 c HA 0.675 5.247 4.570 0.004 0.000 0.359 154 c C -0.561 173.665 174.090 0.226 0.000 2.885 154 c CA -0.338 56.020 56.329 0.049 0.000 1.861 154 c CB 1.218 43.691 42.510 -0.063 0.000 2.588 154 c HN 0.489 nan 8.230 nan 0.000 0.397 155 R N -0.350 120.286 120.500 0.227 0.000 2.739 155 R HA 0.303 4.645 4.340 0.004 0.000 0.271 155 R C -2.215 174.175 176.300 0.150 0.000 1.010 155 R CA -1.127 55.099 56.100 0.209 0.000 0.897 155 R CB 1.291 31.750 30.300 0.265 0.000 1.236 155 R HN 0.325 nan 8.270 nan 0.000 0.466 156 P HA -0.143 nan 4.420 nan 0.000 0.217 156 P C 0.556 177.917 177.300 0.101 0.000 1.150 156 P CA 1.334 64.486 63.100 0.086 0.000 0.832 156 P CB 0.119 31.855 31.700 0.059 0.000 0.787 157 N N -1.158 117.624 118.700 0.136 0.000 2.512 157 N HA -0.036 4.706 4.740 0.004 0.000 0.183 157 N C 0.254 175.899 175.510 0.225 0.000 1.073 157 N CA 0.265 53.418 53.050 0.172 0.000 0.911 157 N CB 0.088 38.691 38.487 0.195 0.000 0.964 157 N HN 0.140 nan 8.380 nan 0.000 0.447 158 N N -0.063 118.766 118.700 0.214 0.000 2.525 158 N HA 0.272 5.014 4.740 0.004 0.000 0.288 158 N C -1.411 174.185 175.510 0.143 0.000 1.242 158 N CA -0.419 52.763 53.050 0.220 0.000 0.905 158 N CB 2.408 41.076 38.487 0.302 0.000 1.258 158 N HN -0.223 nan 8.380 nan 0.000 0.551 159 V N 0.987 120.978 119.914 0.129 0.000 2.532 159 V HA 0.363 4.485 4.120 0.004 0.000 0.294 159 V C -0.769 175.354 176.094 0.049 0.000 1.036 159 V CA -0.449 61.887 62.300 0.060 0.000 0.876 159 V CB 0.298 32.152 31.823 0.051 0.000 1.012 159 V HN 0.755 nan 8.190 nan 0.000 0.432 160 c N 4.156 122.698 118.600 -0.097 0.000 2.335 160 c HA 0.918 5.490 4.570 0.004 0.000 0.363 160 c C 0.579 174.618 174.090 -0.086 0.000 1.198 160 c CA -0.192 56.007 56.329 -0.216 0.000 2.279 160 c CB 1.441 43.628 42.510 -0.539 0.000 2.334 160 c HN 0.960 nan 8.230 nan 0.000 0.559 161 T N -0.371 114.150 114.554 -0.055 0.000 2.853 161 T HA 0.762 5.114 4.350 0.004 0.000 0.311 161 T C -0.424 174.272 174.700 -0.008 0.000 1.307 161 T CA -0.120 61.981 62.100 0.003 0.000 1.019 161 T CB 1.874 70.821 68.868 0.132 0.000 1.264 161 T HN 1.142 nan 8.240 nan 0.000 0.497 162 G N 0.241 109.040 108.800 -0.001 0.000 2.682 162 G HA2 0.661 4.623 3.960 0.004 0.000 0.290 162 G HA3 0.661 4.623 3.960 0.004 0.000 0.290 162 G C -1.828 173.078 174.900 0.011 0.000 1.425 162 G CA -0.476 44.625 45.100 0.002 0.000 0.807 162 G HN 0.724 nan 8.290 nan 0.000 0.482 163 V N 0.834 120.755 119.914 0.012 0.000 2.680 163 V HA 0.318 4.441 4.120 0.004 0.000 0.309 163 V C 1.218 177.316 176.094 0.006 0.000 1.052 163 V CA -0.632 61.675 62.300 0.011 0.000 0.908 163 V CB 1.759 33.590 31.823 0.014 0.000 1.001 163 V HN 0.743 nan 8.190 nan 0.000 0.431 164 L N 1.565 122.790 121.223 0.004 0.000 2.191 164 L HA -0.038 4.304 4.340 0.004 0.000 0.212 164 L C 0.989 177.861 176.870 0.002 0.000 1.103 164 L CA 1.259 56.100 54.840 0.002 0.000 0.769 164 L CB -0.258 41.802 42.059 0.001 0.000 0.908 164 L HN 0.696 nan 8.230 nan 0.000 0.438 165 T N 0.954 115.509 114.554 0.002 0.000 2.749 165 T HA 0.227 4.579 4.350 0.004 0.000 0.287 165 T C 0.369 175.071 174.700 0.003 0.000 0.970 165 T CA -0.595 61.506 62.100 0.001 0.000 0.980 165 T CB 1.198 70.064 68.868 -0.004 0.000 0.924 165 T HN 0.083 nan 8.240 nan 0.000 0.456 166 R N 2.976 123.478 120.500 0.004 0.000 2.587 166 R HA -0.016 4.326 4.340 0.004 0.000 0.268 166 R C -0.024 176.280 176.300 0.006 0.000 0.978 166 R CA 0.623 56.727 56.100 0.007 0.000 1.097 166 R CB 0.151 30.456 30.300 0.009 0.000 0.917 166 R HN 0.716 nan 8.270 nan 0.000 0.414 167 R N -0.445 120.060 120.500 0.009 0.000 1.827 167 R HA -0.162 4.180 4.340 0.004 0.000 0.385 167 R C -0.378 175.925 176.300 0.006 0.000 1.215 167 R CA 0.659 56.764 56.100 0.009 0.000 0.985 167 R CB -1.557 28.747 30.300 0.007 0.000 2.989 167 R HN 1.009 nan 8.270 nan 0.000 0.489 168 G N 0.403 109.210 108.800 0.012 0.000 2.633 168 G HA2 0.685 4.647 3.960 0.004 0.000 0.299 168 G HA3 0.685 4.647 3.960 0.004 0.000 0.299 168 G C -0.275 174.641 174.900 0.028 0.000 1.501 168 G CA 0.371 45.479 45.100 0.014 0.000 0.887 168 G HN 1.015 nan 8.290 nan 0.000 0.561 169 G N -0.163 108.660 108.800 0.039 0.000 2.325 169 G HA2 0.498 4.460 3.960 0.004 0.000 0.285 169 G HA3 0.498 4.460 3.960 0.004 0.000 0.285 169 G C -0.154 174.776 174.900 0.051 0.000 1.303 169 G CA -0.119 45.015 45.100 0.055 0.000 0.970 169 G HN 1.893 nan 8.290 nan 0.000 0.490 170 I N -2.077 118.515 120.570 0.036 0.000 3.021 170 I HA 0.828 5.000 4.170 0.004 0.000 0.303 170 I C 0.569 176.699 176.117 0.022 0.000 1.044 170 I CA -0.733 60.583 61.300 0.025 0.000 1.266 170 I CB 1.397 39.378 38.000 -0.032 0.000 1.447 170 I HN 0.951 nan 8.210 nan 0.000 0.593 171 c N 2.213 120.834 118.600 0.036 0.000 3.266 171 c HA 0.383 4.955 4.570 0.004 0.000 0.369 171 c C -1.159 172.964 174.090 0.054 0.000 1.580 171 c CA -0.719 55.635 56.329 0.041 0.000 1.165 171 c CB 1.333 43.868 42.510 0.042 0.000 1.835 171 c HN 1.004 nan 8.230 nan 0.000 0.433 172 N N 1.059 119.791 118.700 0.054 0.000 2.356 172 N HA 0.394 5.136 4.740 0.004 0.000 0.252 172 N C 0.945 176.514 175.510 0.098 0.000 1.241 172 N CA 1.465 54.550 53.050 0.060 0.000 0.861 172 N CB 0.003 38.519 38.487 0.048 0.000 1.075 172 N HN 1.538 nan 8.380 nan 0.000 0.461 173 G N 0.926 109.789 108.800 0.106 0.000 2.253 173 G HA2 -0.298 3.664 3.960 0.004 0.000 0.251 173 G HA3 -0.298 3.664 3.960 0.004 0.000 0.251 173 G C 0.569 175.622 174.900 0.254 0.000 0.998 173 G CA 0.288 45.509 45.100 0.202 0.000 0.621 173 G HN 0.581 nan 8.290 nan 0.000 0.524 174 D N 1.399 121.899 120.400 0.167 0.000 2.347 174 D HA 0.167 4.809 4.640 0.004 0.000 0.215 174 D C 1.826 178.195 176.300 0.115 0.000 0.976 174 D CA 0.965 55.057 54.000 0.155 0.000 0.884 174 D CB -0.402 40.462 40.800 0.107 0.000 0.915 174 D HN 0.657 nan 8.370 nan 0.000 0.526 175 G N -0.574 108.269 108.800 0.071 0.000 2.353 175 G HA2 0.296 4.258 3.960 0.004 0.000 0.239 175 G HA3 0.296 4.258 3.960 0.004 0.000 0.239 175 G C 1.217 176.158 174.900 0.068 0.000 1.295 175 G CA 0.340 45.466 45.100 0.045 0.000 0.884 175 G HN 0.282 nan 8.290 nan 0.000 0.537 176 G N 0.868 109.718 108.800 0.083 0.000 2.241 176 G HA2 -0.262 3.701 3.960 0.004 0.000 0.244 176 G HA3 -0.262 3.701 3.960 0.004 0.000 0.244 176 G C 0.815 175.807 174.900 0.154 0.000 0.998 176 G CA 0.797 45.964 45.100 0.112 0.000 0.621 176 G HN 1.205 nan 8.290 nan 0.000 0.519 177 T N 4.000 118.659 114.554 0.176 0.000 2.919 177 T HA 0.534 4.886 4.350 0.004 0.000 0.302 177 T C -2.141 172.689 174.700 0.217 0.000 1.031 177 T CA -0.634 61.587 62.100 0.202 0.000 1.127 177 T CB 1.371 70.357 68.868 0.196 0.000 0.952 177 T HN 0.208 nan 8.240 nan 0.000 0.540 178 P HA 0.300 nan 4.420 nan 0.000 0.282 178 P C -1.075 176.233 177.300 0.012 0.000 1.249 178 P CA -0.821 62.337 63.100 0.096 0.000 0.806 178 P CB 0.776 32.484 31.700 0.014 0.000 0.984 179 L N 4.900 126.046 121.223 -0.129 0.000 2.260 179 L HA 0.365 4.708 4.340 0.004 0.000 0.289 179 L C -0.457 176.301 176.870 -0.188 0.000 1.057 179 L CA -0.601 54.039 54.840 -0.333 0.000 0.811 179 L CB 0.555 42.114 42.059 -0.832 0.000 1.184 179 L HN 0.208 nan 8.230 nan 0.000 0.429 180 V N 4.170 124.007 119.914 -0.128 0.000 2.398 180 V HA 0.715 4.838 4.120 0.004 0.000 0.286 180 V C -0.667 175.408 176.094 -0.032 0.000 1.026 180 V CA -0.373 61.877 62.300 -0.082 0.000 0.868 180 V CB 1.076 32.834 31.823 -0.109 0.000 0.982 180 V HN 0.906 nan 8.190 nan 0.000 0.443 181 c N 4.437 123.054 118.600 0.029 0.000 2.431 181 c HA 0.686 5.258 4.570 0.004 0.000 0.321 181 c C 0.345 174.477 174.090 0.069 0.000 1.202 181 c CA -0.396 55.943 56.329 0.016 0.000 1.398 181 c CB 0.381 42.848 42.510 -0.072 0.000 2.047 181 c HN 1.126 nan 8.230 nan 0.000 0.465 182 E N 0.957 121.176 120.200 0.032 0.000 2.868 182 E HA -0.200 4.153 4.350 0.004 0.000 0.278 182 E C 1.115 177.736 176.600 0.034 0.000 1.009 182 E CA 0.885 57.306 56.400 0.036 0.000 0.856 182 E CB -1.408 28.319 29.700 0.045 0.000 1.428 182 E HN 1.679 nan 8.360 nan 0.000 0.423 183 G N -0.469 108.345 108.800 0.022 0.000 2.155 183 G HA2 -0.316 3.646 3.960 0.004 0.000 0.257 183 G HA3 -0.316 3.646 3.960 0.004 0.000 0.257 183 G C 0.136 175.008 174.900 -0.046 0.000 0.983 183 G CA 0.800 45.899 45.100 -0.002 0.000 0.676 183 G HN 0.275 nan 8.290 nan 0.000 0.528 184 L N -0.690 120.508 121.223 -0.041 0.000 2.354 184 L HA 0.792 5.134 4.340 0.004 0.000 0.264 184 L C 0.631 177.402 176.870 -0.164 0.000 1.008 184 L CA -0.891 53.875 54.840 -0.123 0.000 0.819 184 L CB 2.207 44.170 42.059 -0.160 0.000 1.339 184 L HN 0.191 nan 8.230 nan 0.000 0.420 185 A N 0.376 123.059 122.820 -0.229 0.000 2.671 185 A HA 0.199 4.522 4.320 0.004 0.000 0.306 185 A C 0.441 177.900 177.584 -0.209 0.000 1.473 185 A CA -0.135 51.785 52.037 -0.195 0.000 1.155 185 A CB -0.633 18.266 19.000 -0.168 0.000 1.123 185 A HN 0.761 nan 8.150 nan 0.000 0.545 186 H N 1.761 120.777 119.070 -0.090 0.000 2.539 186 H HA 0.214 4.772 4.556 0.004 0.000 0.269 186 H C 0.989 176.284 175.328 -0.055 0.000 0.980 186 H CA 1.121 57.132 56.048 -0.063 0.000 1.152 186 H CB 0.869 30.578 29.762 -0.088 0.000 1.407 186 H HN 0.745 nan 8.280 nan 0.000 0.564 187 G N -0.375 108.434 108.800 0.015 0.000 2.660 187 G HA2 0.442 4.404 3.960 0.004 0.000 0.290 187 G HA3 0.442 4.404 3.960 0.004 0.000 0.290 187 G C -1.638 173.342 174.900 0.134 0.000 1.432 187 G CA -0.369 44.766 45.100 0.059 0.000 0.807 187 G HN -0.010 nan 8.290 nan 0.000 0.485 188 V N 0.970 121.047 119.914 0.273 0.000 2.509 188 V HA 0.592 4.714 4.120 0.004 0.000 0.289 188 V C 0.617 176.897 176.094 0.309 0.000 1.026 188 V CA -0.558 61.886 62.300 0.239 0.000 0.872 188 V CB 1.031 32.920 31.823 0.111 0.000 1.017 188 V HN 1.410 nan 8.190 nan 0.000 0.436 189 A N 3.268 126.296 122.820 0.347 0.000 2.561 189 A HA 0.342 4.664 4.320 0.004 0.000 0.251 189 A C 1.317 178.870 177.584 -0.051 0.000 1.062 189 A CA 1.240 53.263 52.037 -0.022 0.000 0.761 189 A CB 0.495 19.482 19.000 -0.021 0.000 0.986 189 A HN 0.922 nan 8.150 nan 0.000 0.510 190 S N 1.918 117.532 115.700 -0.143 0.000 2.527 190 S HA 0.590 5.062 4.470 0.004 0.000 0.225 190 S C 0.195 174.896 174.600 0.169 0.000 1.046 190 S CA 1.052 59.284 58.200 0.053 0.000 0.929 190 S CB -0.127 63.184 63.200 0.184 0.000 0.851 190 S HN 1.470 nan 8.310 nan 0.000 0.565 191 F N -0.473 119.437 119.950 -0.067 0.000 2.807 191 F HA 0.775 5.305 4.527 0.004 0.000 0.316 191 F C -0.888 174.904 175.800 -0.014 0.000 1.162 191 F CA -1.015 56.954 58.000 -0.051 0.000 0.910 191 F CB 1.112 40.076 39.000 -0.060 0.000 1.314 191 F HN -0.035 nan 8.300 nan 0.000 0.454 192 S N 0.997 116.776 115.700 0.131 0.000 2.569 192 S HA 0.567 5.039 4.470 0.004 0.000 0.280 192 S C 0.188 174.916 174.600 0.213 0.000 1.111 192 S CA -0.558 57.690 58.200 0.080 0.000 0.887 192 S CB 1.578 64.792 63.200 0.023 0.000 1.095 192 S HN 0.905 nan 8.310 nan 0.000 0.476 193 L N 3.894 125.252 121.223 0.224 0.000 1.963 193 L HA 0.099 4.441 4.340 0.004 0.000 0.220 193 L C 1.647 178.594 176.870 0.129 0.000 1.076 193 L CA 3.069 58.037 54.840 0.214 0.000 0.772 193 L CB -1.077 41.160 42.059 0.297 0.000 0.892 193 L HN 0.917 nan 8.230 nan 0.000 0.435 194 G N -3.251 105.607 108.800 0.096 0.000 3.038 194 G HA2 0.285 4.247 3.960 0.004 0.000 0.168 194 G HA3 0.285 4.247 3.960 0.004 0.000 0.168 194 G C -2.267 172.663 174.900 0.050 0.000 1.559 194 G CA 0.022 45.160 45.100 0.064 0.000 0.990 194 G HN 0.194 nan 8.290 nan 0.000 0.765 195 P HA 0.464 nan 4.420 nan 0.000 0.293 195 P C -0.266 177.055 177.300 0.035 0.000 1.300 195 P CA -0.499 62.621 63.100 0.034 0.000 0.792 195 P CB 0.981 32.698 31.700 0.028 0.000 0.925 196 c N 2.489 121.109 118.600 0.032 0.000 2.275 196 c HA 0.209 4.781 4.570 0.004 0.000 0.391 196 c C 1.939 176.045 174.090 0.026 0.000 1.503 196 c CA 1.659 58.006 56.329 0.030 0.000 1.502 196 c CB -1.632 40.895 42.510 0.028 0.000 2.529 196 c HN 1.052 nan 8.230 nan 0.000 0.588 197 G N 2.559 111.375 108.800 0.026 0.000 2.184 197 G HA2 -0.314 3.648 3.960 0.004 0.000 0.264 197 G HA3 -0.314 3.648 3.960 0.004 0.000 0.264 197 G C 1.161 176.075 174.900 0.024 0.000 0.975 197 G CA 0.720 45.834 45.100 0.023 0.000 0.642 197 G HN 0.864 nan 8.290 nan 0.000 0.536 198 R N 0.850 121.368 120.500 0.030 0.000 2.057 198 R HA 0.346 4.689 4.340 0.004 0.000 0.229 198 R C 1.164 177.484 176.300 0.033 0.000 1.136 198 R CA 1.929 58.048 56.100 0.032 0.000 0.952 198 R CB -0.065 30.258 30.300 0.037 0.000 0.848 198 R HN 1.362 nan 8.270 nan 0.000 0.430 199 G N 0.676 109.501 108.800 0.041 0.000 2.050 199 G HA2 0.266 4.229 3.960 0.004 0.000 0.274 199 G HA3 0.266 4.229 3.960 0.004 0.000 0.274 199 G C -2.816 172.117 174.900 0.054 0.000 1.733 199 G CA -0.728 44.393 45.100 0.036 0.000 0.905 199 G HN 0.155 nan 8.290 nan 0.000 0.728 200 P HA -0.091 nan 4.420 nan 0.000 0.090 200 P C -1.356 175.904 177.300 -0.066 0.000 0.976 200 P CA 0.469 63.500 63.100 -0.116 0.000 0.983 200 P CB -0.134 31.489 31.700 -0.129 0.000 1.656 201 D N 2.879 123.176 120.400 -0.172 0.000 2.232 201 D HA 0.451 5.094 4.640 0.004 0.000 0.242 201 D C 0.193 176.243 176.300 -0.416 0.000 1.093 201 D CA 0.202 54.075 54.000 -0.210 0.000 0.845 201 D CB 0.249 40.943 40.800 -0.178 0.000 1.124 201 D HN 0.010 nan 8.370 nan 0.000 0.467 202 F N 2.211 121.755 119.950 -0.678 0.000 2.415 202 F HA 0.446 4.975 4.527 0.004 0.000 0.348 202 F C 0.015 175.415 175.800 -0.668 0.000 1.119 202 F CA -0.631 56.966 58.000 -0.671 0.000 1.069 202 F CB 0.680 38.982 39.000 -1.164 0.000 1.124 202 F HN 0.128 nan 8.300 nan 0.000 0.472 203 F N 0.447 120.364 119.950 -0.054 0.000 2.532 203 F HA 0.446 4.975 4.527 0.004 0.000 0.321 203 F C 0.328 176.169 175.800 0.068 0.000 1.089 203 F CA -0.992 57.010 58.000 0.003 0.000 0.926 203 F CB 1.874 40.870 39.000 -0.008 0.000 1.168 203 F HN 0.237 nan 8.300 nan 0.000 0.459 204 T N 2.404 117.122 114.554 0.272 0.000 2.901 204 T HA 0.175 4.528 4.350 0.004 0.000 0.301 204 T C 0.366 175.219 174.700 0.256 0.000 1.012 204 T CA -0.405 61.837 62.100 0.236 0.000 1.135 204 T CB 0.247 69.189 68.868 0.124 0.000 0.936 204 T HN 0.373 nan 8.240 nan 0.000 0.539 205 R N 2.778 123.457 120.500 0.298 0.000 2.345 205 R HA 0.141 4.483 4.340 0.004 0.000 0.331 205 R C 1.107 177.634 176.300 0.378 0.000 1.067 205 R CA -0.260 56.008 56.100 0.280 0.000 0.962 205 R CB 0.104 30.534 30.300 0.216 0.000 0.987 205 R HN 0.471 nan 8.270 nan 0.000 0.451 206 V N 3.160 123.238 119.914 0.272 0.000 2.515 206 V HA -0.225 3.898 4.120 0.004 0.000 0.250 206 V C 2.134 178.381 176.094 0.255 0.000 1.058 206 V CA 2.184 64.644 62.300 0.267 0.000 1.064 206 V CB -0.291 31.596 31.823 0.107 0.000 0.675 206 V HN 0.892 nan 8.190 nan 0.000 0.461 207 A N -0.394 122.523 122.820 0.161 0.000 2.178 207 A HA -0.106 4.216 4.320 0.004 0.000 0.218 207 A C 2.083 179.705 177.584 0.064 0.000 1.157 207 A CA 1.391 53.486 52.037 0.097 0.000 0.689 207 A CB -0.439 18.624 19.000 0.106 0.000 0.787 207 A HN 0.569 nan 8.150 nan 0.000 0.465 208 L N -2.725 118.526 121.223 0.046 0.000 2.307 208 L HA 0.078 4.420 4.340 0.004 0.000 0.211 208 L C 1.323 177.999 176.870 -0.323 0.000 1.099 208 L CA 0.492 55.215 54.840 -0.195 0.000 0.816 208 L CB -0.177 41.639 42.059 -0.404 0.000 0.952 208 L HN 0.380 nan 8.230 nan 0.000 0.455 209 F N -0.796 119.204 119.950 0.083 0.000 2.693 209 F HA 0.144 4.673 4.527 0.003 0.000 0.303 209 F C 2.227 178.144 175.800 0.195 0.000 1.097 209 F CA -0.284 57.813 58.000 0.161 0.000 1.330 209 F CB -0.185 38.934 39.000 0.199 0.000 1.067 209 F HN -0.120 nan 8.300 nan 0.000 0.565 210 R N 1.540 122.170 120.500 0.217 0.000 2.097 210 R HA -0.190 4.152 4.340 0.004 0.000 0.236 210 R C 1.604 177.965 176.300 0.102 0.000 1.135 210 R CA 2.366 58.545 56.100 0.131 0.000 0.934 210 R CB -0.856 29.480 30.300 0.059 0.000 0.846 210 R HN 0.119 nan 8.270 nan 0.000 0.431 211 D N -1.134 119.322 120.400 0.094 0.000 2.178 211 D HA -0.183 4.460 4.640 0.004 0.000 0.201 211 D C 1.624 177.987 176.300 0.104 0.000 0.980 211 D CA 1.227 55.266 54.000 0.066 0.000 0.842 211 D CB -0.487 40.345 40.800 0.054 0.000 0.948 211 D HN 0.421 nan 8.370 nan 0.000 0.472 212 W N 1.765 123.069 121.300 0.006 0.000 2.379 212 W HA -0.072 4.591 4.660 0.006 0.000 0.307 212 W C 2.059 178.564 176.519 -0.024 0.000 1.200 212 W CA 0.911 58.265 57.345 0.014 0.000 1.297 212 W CB -0.467 29.043 29.460 0.084 0.000 1.140 212 W HN -0.170 nan 8.180 nan 0.000 0.507 213 I N 0.947 121.455 120.570 -0.104 0.000 2.127 213 I HA -0.366 3.806 4.170 0.004 0.000 0.241 213 I C 2.132 177.989 176.117 -0.434 0.000 1.075 213 I CA 2.025 63.070 61.300 -0.425 0.000 1.334 213 I CB -0.803 37.118 38.000 -0.131 0.000 1.040 213 I HN -0.091 nan 8.210 nan 0.000 0.405 214 D N 0.969 121.228 120.400 -0.235 0.000 2.190 214 D HA -0.164 4.479 4.640 0.004 0.000 0.200 214 D C 2.132 178.275 176.300 -0.262 0.000 0.992 214 D CA 1.521 55.392 54.000 -0.216 0.000 0.854 214 D CB -0.556 40.178 40.800 -0.110 0.000 0.936 214 D HN 0.469 nan 8.370 nan 0.000 0.462 215 G N 0.369 109.002 108.800 -0.279 0.000 2.421 215 G HA2 -0.202 3.761 3.960 0.004 0.000 0.216 215 G HA3 -0.202 3.761 3.960 0.004 0.000 0.216 215 G C 1.870 176.555 174.900 -0.358 0.000 1.171 215 G CA 0.687 45.629 45.100 -0.263 0.000 0.775 215 G HN 0.260 nan 8.290 nan 0.000 0.543 216 V N 0.970 120.538 119.914 -0.577 0.000 2.358 216 V HA -0.085 4.037 4.120 0.004 0.000 0.246 216 V C 2.915 178.649 176.094 -0.600 0.000 1.047 216 V CA 1.279 63.220 62.300 -0.599 0.000 1.035 216 V CB -0.367 30.943 31.823 -0.855 0.000 0.658 216 V HN 0.334 nan 8.190 nan 0.000 0.452 217 L N 0.290 121.083 121.223 -0.717 0.000 2.083 217 L HA -0.169 4.174 4.340 0.004 0.000 0.209 217 L C 2.282 178.914 176.870 -0.396 0.000 1.083 217 L CA 1.472 55.861 54.840 -0.753 0.000 0.752 217 L CB -0.686 40.959 42.059 -0.690 0.000 0.899 217 L HN 0.449 nan 8.230 nan 0.000 0.433 218 N N 0.226 118.759 118.700 -0.277 0.000 2.409 218 N HA -0.044 4.699 4.740 0.004 0.000 0.179 218 N C 0.161 175.614 175.510 -0.096 0.000 1.032 218 N CA 0.680 53.641 53.050 -0.149 0.000 0.898 218 N CB 0.054 38.475 38.487 -0.110 0.000 0.971 218 N HN 0.489 nan 8.380 nan 0.000 0.441 219 N N 1.079 119.714 118.700 -0.108 0.000 2.727 219 N HA 0.176 4.918 4.740 0.004 0.000 0.252 219 N C -2.202 173.287 175.510 -0.035 0.000 1.283 219 N CA -0.868 52.148 53.050 -0.056 0.000 0.782 219 N CB 1.861 40.315 38.487 -0.054 0.000 1.199 219 N HN -0.003 nan 8.380 nan 0.000 0.520 220 P HA -0.055 nan 4.420 nan 0.000 0.228 220 P C 1.087 178.431 177.300 0.073 0.000 1.151 220 P CA 0.544 63.703 63.100 0.099 0.000 0.770 220 P CB 0.156 31.942 31.700 0.144 0.000 0.786 221 G N 2.171 110.990 108.800 0.031 0.000 2.559 221 G HA2 0.099 4.062 3.960 0.004 0.000 0.235 221 G HA3 0.099 4.062 3.960 0.004 0.000 0.235 221 G C -1.127 173.787 174.900 0.023 0.000 1.266 221 G CA -0.702 44.410 45.100 0.021 0.000 0.847 221 G HN 0.121 nan 8.290 nan 0.000 0.583 222 P HA 0.073 nan 4.420 nan 0.000 0.234 222 P C 1.130 178.442 177.300 0.019 0.000 1.162 222 P CA 1.214 64.322 63.100 0.014 0.000 0.759 222 P CB -0.430 31.274 31.700 0.007 0.000 0.813 223 G N 0.700 109.511 108.800 0.019 0.000 2.796 223 G HA2 -0.082 3.880 3.960 0.004 0.000 0.571 223 G HA3 -0.082 3.880 3.960 0.004 0.000 0.571 223 G C -2.677 172.235 174.900 0.020 0.000 1.370 223 G CA -0.567 44.547 45.100 0.023 0.000 0.856 223 G HN 0.223 nan 8.290 nan 0.000 0.538 224 P HA 0.750 nan 4.420 nan 0.000 0.276 224 P C 0.104 177.415 177.300 0.017 0.000 1.252 224 P CA 0.466 63.577 63.100 0.018 0.000 0.802 224 P CB 1.400 33.111 31.700 0.020 0.000 1.035 225 A N 0.000 122.829 122.820 0.015 0.000 2.254 225 A HA 0.000 4.322 4.320 0.004 0.000 0.244 225 A CA 0.000 52.045 52.037 0.014 0.000 0.836 225 A CB 0.000 19.007 19.000 0.012 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486