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 3ko7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 R N 0.737 121.248 120.500 0.018 0.000 2.686 2 R HA 0.963 5.199 4.340 -0.175 0.000 0.286 2 R C -1.439 174.798 176.300 -0.104 0.000 0.969 2 R CA -0.980 54.993 56.100 -0.211 0.000 0.898 2 R CB 2.558 32.622 30.300 -0.393 0.000 1.183 2 R HN 1.099 nan 8.270 nan 0.000 0.456 3 V N 2.604 122.404 119.914 -0.190 0.000 2.925 3 V HA 0.507 4.522 4.120 -0.175 0.000 0.311 3 V C -1.358 174.726 176.094 -0.017 0.000 1.104 3 V CA -0.698 61.590 62.300 -0.020 0.000 0.954 3 V CB 2.559 34.414 31.823 0.054 0.000 1.022 3 V HN 0.473 nan 8.190 nan 0.000 0.427 4 V N 7.297 127.302 119.914 0.152 0.000 2.350 4 V HA 0.527 4.542 4.120 -0.175 0.000 0.285 4 V C -0.219 176.019 176.094 0.241 0.000 1.014 4 V CA -0.320 62.111 62.300 0.218 0.000 0.831 4 V CB 1.400 33.353 31.823 0.218 0.000 1.000 4 V HN 0.687 nan 8.190 nan 0.000 0.433 5 I N 4.934 125.598 120.570 0.157 0.000 2.359 5 I HA 0.457 4.522 4.170 -0.175 0.000 0.294 5 I C 0.044 176.233 176.117 0.121 0.000 0.987 5 I CA -0.076 61.298 61.300 0.122 0.000 1.225 5 I CB 1.404 39.449 38.000 0.075 0.000 1.366 5 I HN 0.539 nan 8.210 nan 0.000 0.466 6 Q N 5.798 125.668 119.800 0.116 0.000 2.337 6 Q HA 0.446 4.681 4.340 -0.175 0.000 0.270 6 Q C -0.757 175.265 176.000 0.038 0.000 1.043 6 Q CA -0.955 54.903 55.803 0.091 0.000 0.794 6 Q CB 2.968 31.800 28.738 0.158 0.000 1.281 6 Q HN 0.483 nan 8.270 nan 0.000 0.446 7 R N 1.798 122.282 120.500 -0.027 0.000 2.389 7 R HA 0.370 4.605 4.340 -0.175 0.000 0.295 7 R C -0.471 175.828 176.300 -0.002 0.000 1.075 7 R CA -0.140 55.907 56.100 -0.088 0.000 1.005 7 R CB 0.530 30.645 30.300 -0.309 0.000 0.987 7 R HN 0.505 nan 8.270 nan 0.000 0.452 8 V N 1.524 121.480 119.914 0.070 0.000 2.962 8 V HA 0.417 4.432 4.120 -0.175 0.000 0.313 8 V C 0.321 176.446 176.094 0.050 0.000 1.099 8 V CA -0.910 61.422 62.300 0.052 0.000 0.971 8 V CB 2.358 34.202 31.823 0.034 0.000 1.028 8 V HN 0.759 nan 8.190 nan 0.000 0.430 9 K N 2.123 122.531 120.400 0.013 0.000 2.186 9 K HA 0.383 4.598 4.320 -0.175 0.000 0.202 9 K C 0.743 177.310 176.600 -0.055 0.000 1.052 9 K CA 1.227 57.498 56.287 -0.025 0.000 0.965 9 K CB 0.438 32.931 32.500 -0.012 0.000 0.746 9 K HN 1.152 nan 8.250 nan 0.000 0.457 10 G N -0.209 108.573 108.800 -0.030 0.000 2.579 10 G HA2 0.559 4.415 3.960 -0.175 0.000 0.292 10 G HA3 0.559 4.415 3.960 -0.175 0.000 0.292 10 G C -1.931 172.959 174.900 -0.017 0.000 1.484 10 G CA -0.284 44.796 45.100 -0.033 0.000 0.813 10 G HN 0.160 nan 8.290 nan 0.000 0.515 11 A N 0.225 123.032 122.820 -0.021 0.000 2.520 11 A HA 0.848 5.064 4.320 -0.175 0.000 0.298 11 A C -1.206 176.367 177.584 -0.018 0.000 1.051 11 A CA -0.536 51.490 52.037 -0.017 0.000 0.690 11 A CB 1.276 20.257 19.000 -0.031 0.000 1.281 11 A HN 0.917 nan 8.150 nan 0.000 0.402 12 I N 2.402 122.966 120.570 -0.010 0.000 2.500 12 I HA 0.366 4.431 4.170 -0.175 0.000 0.286 12 I C -0.970 175.145 176.117 -0.004 0.000 1.063 12 I CA -0.294 61.002 61.300 -0.006 0.000 1.062 12 I CB 1.827 39.827 38.000 -0.000 0.000 1.223 12 I HN 0.632 nan 8.210 nan 0.000 0.435 13 L N 6.402 127.621 121.223 -0.007 0.000 2.313 13 L HA 0.631 4.867 4.340 -0.175 0.000 0.283 13 L C -0.459 176.414 176.870 0.004 0.000 1.013 13 L CA 0.162 54.997 54.840 -0.009 0.000 0.816 13 L CB 1.297 43.344 42.059 -0.018 0.000 1.236 13 L HN 0.618 nan 8.230 nan 0.000 0.419 14 S N 3.704 119.410 115.700 0.010 0.000 2.638 14 S HA 0.824 5.190 4.470 -0.175 0.000 0.302 14 S C -0.650 173.977 174.600 0.045 0.000 1.096 14 S CA -0.701 57.518 58.200 0.032 0.000 0.953 14 S CB 2.073 65.301 63.200 0.047 0.000 1.107 14 S HN 0.569 nan 8.310 nan 0.000 0.503 15 V N -1.287 118.669 119.914 0.069 0.000 3.074 15 V HA 0.637 4.652 4.120 -0.175 0.000 0.314 15 V C -0.643 175.524 176.094 0.121 0.000 1.117 15 V CA -1.466 60.899 62.300 0.109 0.000 1.014 15 V CB 1.373 33.247 31.823 0.085 0.000 1.057 15 V HN 0.826 nan 8.190 nan 0.000 0.438 16 R N 2.176 122.767 120.500 0.151 0.000 2.351 16 R HA 0.262 4.497 4.340 -0.175 0.000 0.318 16 R C -0.011 176.323 176.300 0.056 0.000 1.055 16 R CA -0.313 55.838 56.100 0.086 0.000 0.968 16 R CB 0.498 30.824 30.300 0.044 0.000 0.974 16 R HN 0.844 nan 8.270 nan 0.000 0.439 17 K N 2.131 122.556 120.400 0.042 0.000 2.202 17 K HA 0.103 4.318 4.320 -0.175 0.000 0.264 17 K C 0.305 176.917 176.600 0.021 0.000 1.010 17 K CA -0.801 55.505 56.287 0.031 0.000 0.940 17 K CB 1.260 33.776 32.500 0.027 0.000 0.983 17 K HN 0.289 nan 8.250 nan 0.000 0.475 18 E N 1.423 121.634 120.200 0.019 0.000 2.011 18 E HA -0.110 4.135 4.350 -0.175 0.000 0.191 18 E C 0.526 177.131 176.600 0.008 0.000 0.979 18 E CA 1.141 57.549 56.400 0.013 0.000 0.822 18 E CB -0.621 29.088 29.700 0.014 0.000 0.782 18 E HN 0.805 nan 8.360 nan 0.000 0.459 19 N N 0.479 119.185 118.700 0.009 0.000 2.414 19 N HA 0.522 5.157 4.740 -0.175 0.000 0.256 19 N C -0.046 175.468 175.510 0.006 0.000 1.029 19 N CA 0.577 53.631 53.050 0.006 0.000 0.948 19 N CB 0.110 38.601 38.487 0.007 0.000 1.102 19 N HN 0.229 nan 8.380 nan 0.000 0.496 20 I N -0.167 120.405 120.570 0.004 0.000 3.108 20 I HA 1.013 5.078 4.170 -0.175 0.000 0.312 20 I C 1.043 177.162 176.117 0.003 0.000 1.095 20 I CA -0.575 60.727 61.300 0.004 0.000 1.000 20 I CB 1.479 39.482 38.000 0.004 0.000 1.229 20 I HN 0.875 nan 8.210 nan 0.000 0.454 21 G N -0.182 108.621 108.800 0.004 0.000 2.606 21 G HA2 0.584 4.440 3.960 -0.175 0.000 0.262 21 G HA3 0.584 4.440 3.960 -0.175 0.000 0.262 21 G C 0.833 175.735 174.900 0.002 0.000 1.394 21 G CA 1.236 46.338 45.100 0.003 0.000 1.044 21 G HN 1.544 nan 8.290 nan 0.000 0.553 22 E N -1.794 118.407 120.200 0.002 0.000 2.012 22 E HA 0.046 4.291 4.350 -0.175 0.000 0.197 22 E C 1.458 178.059 176.600 0.001 0.000 1.007 22 E CA 2.501 58.902 56.400 0.002 0.000 0.816 22 E CB -1.703 27.998 29.700 0.002 0.000 0.762 22 E HN 2.408 nan 8.360 nan 0.000 0.451 23 N N 0.177 118.878 118.700 0.002 0.000 2.681 23 N HA 0.002 4.637 4.740 -0.175 0.000 0.265 23 N C -0.085 175.427 175.510 0.004 0.000 1.157 23 N CA 1.521 54.572 53.050 0.003 0.000 0.674 23 N CB -2.050 36.439 38.487 0.003 0.000 0.887 23 N HN 1.132 nan 8.380 nan 0.000 0.557 24 E N -1.541 118.662 120.200 0.005 0.000 2.972 24 E HA 0.478 4.723 4.350 -0.175 0.000 0.311 24 E C -0.237 176.368 176.600 0.008 0.000 1.132 24 E CA 0.068 56.472 56.400 0.007 0.000 0.912 24 E CB 0.063 29.767 29.700 0.006 0.000 1.174 24 E HN 1.423 nan 8.360 nan 0.000 0.462 25 K N 1.527 121.933 120.400 0.011 0.000 2.451 25 K HA 0.339 4.554 4.320 -0.175 0.000 0.280 25 K C 0.889 177.498 176.600 0.015 0.000 1.020 25 K CA 0.985 57.280 56.287 0.014 0.000 1.008 25 K CB 0.022 32.532 32.500 0.017 0.000 0.917 25 K HN 0.662 nan 8.250 nan 0.000 0.478 26 E N 2.120 122.329 120.200 0.015 0.000 2.150 26 E HA 0.088 4.333 4.350 -0.175 0.000 0.193 26 E C 0.785 177.402 176.600 0.028 0.000 0.985 26 E CA 1.105 57.514 56.400 0.015 0.000 0.814 26 E CB -0.303 29.401 29.700 0.006 0.000 0.752 26 E HN 0.628 nan 8.360 nan 0.000 0.466 27 L N 0.439 121.684 121.223 0.037 0.000 2.322 27 L HA 0.475 4.710 4.340 -0.175 0.000 0.279 27 L C -0.032 176.862 176.870 0.041 0.000 1.036 27 L CA -0.747 54.124 54.840 0.052 0.000 0.807 27 L CB 2.024 44.122 42.059 0.065 0.000 1.226 27 L HN 0.486 nan 8.230 nan 0.000 0.433 28 E N 3.470 123.696 120.200 0.044 0.000 2.234 28 E HA 0.480 4.726 4.350 -0.175 0.000 0.266 28 E C -1.278 175.341 176.600 0.033 0.000 0.877 28 E CA -0.732 55.688 56.400 0.034 0.000 0.758 28 E CB 1.785 31.503 29.700 0.031 0.000 1.170 28 E HN 0.466 nan 8.360 nan 0.000 0.415 29 I N 5.608 126.193 120.570 0.025 0.000 2.416 29 I HA 0.145 4.210 4.170 -0.175 0.000 0.288 29 I C 0.925 177.054 176.117 0.019 0.000 1.051 29 I CA -0.094 61.218 61.300 0.020 0.000 1.375 29 I CB 0.733 38.742 38.000 0.015 0.000 1.407 29 I HN 0.705 nan 8.210 nan 0.000 0.516 30 I N 1.521 122.103 120.570 0.020 0.000 4.323 30 I HA 0.362 4.427 4.170 -0.175 0.000 0.328 30 I C 0.491 176.617 176.117 0.016 0.000 1.310 30 I CA 0.064 61.377 61.300 0.021 0.000 1.186 30 I CB 0.766 38.784 38.000 0.030 0.000 1.130 30 I HN 0.447 nan 8.210 nan 0.000 0.411 31 S N 0.492 116.198 115.700 0.010 0.000 2.533 31 S HA 0.565 4.930 4.470 -0.175 0.000 0.271 31 S C -1.418 173.178 174.600 -0.006 0.000 1.143 31 S CA -0.379 57.823 58.200 0.003 0.000 0.891 31 S CB 1.726 64.930 63.200 0.006 0.000 1.105 31 S HN 0.417 nan 8.310 nan 0.000 0.468 32 E N 2.935 123.127 120.200 -0.012 0.000 2.354 32 E HA 0.581 4.826 4.350 -0.175 0.000 0.283 32 E C -1.298 175.287 176.600 -0.025 0.000 0.938 32 E CA -0.683 55.707 56.400 -0.017 0.000 0.777 32 E CB 1.424 31.117 29.700 -0.013 0.000 1.222 32 E HN 0.742 nan 8.360 nan 0.000 0.423 33 I N 0.093 120.645 120.570 -0.031 0.000 3.002 33 I HA 0.628 4.693 4.170 -0.175 0.000 0.310 33 I C -0.237 175.853 176.117 -0.045 0.000 1.087 33 I CA -0.891 60.387 61.300 -0.037 0.000 1.017 33 I CB 1.889 39.867 38.000 -0.038 0.000 1.226 33 I HN 0.275 nan 8.210 nan 0.000 0.443 34 K N 1.650 122.012 120.400 -0.064 0.000 3.283 34 K HA 0.379 4.594 4.320 -0.175 0.000 0.249 34 K C -0.117 176.389 176.600 -0.156 0.000 1.008 34 K CA -0.669 55.561 56.287 -0.095 0.000 1.687 34 K CB -0.309 32.133 32.500 -0.098 0.000 2.788 34 K HN 0.639 nan 8.250 nan 0.000 0.849 35 N N 0.668 119.178 118.700 -0.317 0.000 2.416 35 N HA 0.158 4.793 4.740 -0.175 0.000 0.246 35 N C 0.594 175.832 175.510 -0.455 0.000 1.260 35 N CA 1.091 53.808 53.050 -0.555 0.000 0.897 35 N CB 0.637 38.373 38.487 -1.252 0.000 1.110 35 N HN 0.645 nan 8.380 nan 0.000 0.439 36 G N 0.099 108.845 108.800 -0.090 0.000 2.288 36 G HA2 0.091 3.946 3.960 -0.175 0.000 0.227 36 G HA3 0.091 3.946 3.960 -0.175 0.000 0.227 36 G C -1.813 173.321 174.900 0.390 0.000 1.339 36 G CA -0.809 44.437 45.100 0.244 0.000 1.057 36 G HN 0.401 nan 8.290 nan 0.000 0.470 37 L N 0.400 121.765 121.223 0.237 0.000 2.381 37 L HA 0.740 4.976 4.340 -0.175 0.000 0.268 37 L C -0.385 176.490 176.870 0.008 0.000 0.997 37 L CA -0.826 54.097 54.840 0.138 0.000 0.818 37 L CB 2.348 44.497 42.059 0.150 0.000 1.310 37 L HN 0.671 nan 8.230 nan 0.000 0.416 38 I N 1.695 122.244 120.570 -0.036 0.000 2.331 38 I HA 0.383 4.448 4.170 -0.175 0.000 0.292 38 I C -0.847 175.162 176.117 -0.180 0.000 0.998 38 I CA -0.037 61.154 61.300 -0.183 0.000 1.267 38 I CB 0.773 38.618 38.000 -0.258 0.000 1.386 38 I HN 0.648 nan 8.210 nan 0.000 0.476 39 C N 7.550 126.705 119.300 -0.243 0.000 2.321 39 C HA 0.421 4.777 4.460 -0.175 0.000 0.323 39 C C -0.399 174.501 174.990 -0.149 0.000 1.191 39 C CA -0.765 58.194 59.018 -0.097 0.000 1.455 39 C CB -0.721 27.009 27.740 -0.018 0.000 2.083 39 C HN 0.541 nan 8.230 nan 0.000 0.442 40 F N 3.525 123.512 119.950 0.062 0.000 2.404 40 F HA 0.366 4.896 4.527 0.005 0.000 0.359 40 F C 0.487 176.339 175.800 0.087 0.000 1.134 40 F CA -0.119 57.915 58.000 0.057 0.000 1.160 40 F CB 0.359 39.368 39.000 0.015 0.000 1.186 40 F HN 0.397 nan 8.300 nan 0.000 0.526 41 L N 3.582 124.972 121.223 0.277 0.000 2.287 41 L HA 0.648 4.883 4.340 -0.175 0.000 0.287 41 L C 0.080 177.132 176.870 0.304 0.000 1.022 41 L CA -0.363 54.648 54.840 0.285 0.000 0.814 41 L CB 1.239 43.511 42.059 0.355 0.000 1.217 41 L HN 0.678 nan 8.230 nan 0.000 0.420 42 G N 5.947 114.914 108.800 0.279 0.000 2.370 42 G HA2 0.555 4.410 3.960 -0.175 0.000 0.317 42 G HA3 0.555 4.410 3.960 -0.175 0.000 0.317 42 G C -0.714 174.580 174.900 0.657 0.000 1.162 42 G CA -0.445 44.909 45.100 0.423 0.000 0.922 42 G HN 0.582 nan 8.290 nan 0.000 0.454 43 I N 3.007 123.937 120.570 0.601 0.000 2.328 43 I HA 0.199 4.265 4.170 -0.175 0.000 0.287 43 I C 0.553 176.654 176.117 -0.027 0.000 1.012 43 I CA -0.788 60.721 61.300 0.348 0.000 1.195 43 I CB 1.041 39.236 38.000 0.326 0.000 1.350 43 I HN 0.483 nan 8.210 nan 0.000 0.464 44 H N 7.115 125.982 119.070 -0.338 0.000 2.615 44 H HA 0.118 4.567 4.556 -0.177 0.000 0.363 44 H C 0.844 175.939 175.328 -0.388 0.000 1.148 44 H CA -0.089 55.512 56.048 -0.746 0.000 1.401 44 H CB 1.480 30.944 29.762 -0.496 0.000 1.461 44 H HN 0.691 nan 8.280 nan 0.000 0.588 45 K N 2.716 122.623 120.400 -0.822 0.000 2.103 45 K HA -0.138 4.077 4.320 -0.175 0.000 0.207 45 K C 0.213 176.678 176.600 -0.226 0.000 1.048 45 K CA 1.447 57.458 56.287 -0.459 0.000 0.930 45 K CB 0.110 32.342 32.500 -0.446 0.000 0.716 45 K HN 0.398 nan 8.250 nan 0.000 0.444 46 N N 1.662 120.344 118.700 -0.030 0.000 2.295 46 N HA 0.068 4.704 4.740 -0.175 0.000 0.221 46 N C -0.875 174.739 175.510 0.175 0.000 1.129 46 N CA 0.000 53.131 53.050 0.135 0.000 0.836 46 N CB 0.169 38.787 38.487 0.218 0.000 1.040 46 N HN 0.207 nan 8.380 nan 0.000 0.494 47 D N 0.727 121.182 120.400 0.091 0.000 2.382 47 D HA 0.074 4.610 4.640 -0.175 0.000 0.245 47 D C 0.853 177.184 176.300 0.051 0.000 1.120 47 D CA 0.354 54.408 54.000 0.089 0.000 0.890 47 D CB 1.161 41.915 40.800 -0.077 0.000 1.201 47 D HN 0.213 nan 8.370 nan 0.000 0.433 48 T N -0.976 113.715 114.554 0.229 0.000 2.937 48 T HA 0.155 4.401 4.350 -0.175 0.000 0.283 48 T C 1.081 176.128 174.700 0.579 0.000 1.012 48 T CA -0.916 61.386 62.100 0.336 0.000 0.997 48 T CB 0.919 69.916 68.868 0.216 0.000 1.136 48 T HN 0.570 nan 8.240 nan 0.000 0.551 49 W N 0.467 121.950 121.300 0.305 0.000 2.525 49 W HA -0.059 4.497 4.660 -0.172 0.000 0.259 49 W C 1.284 177.873 176.519 0.117 0.000 1.253 49 W CA 0.698 58.147 57.345 0.173 0.000 1.262 49 W CB 0.163 29.666 29.460 0.071 0.000 1.122 49 W HN 0.753 nan 8.180 nan 0.000 0.607 50 E N 0.575 120.859 120.200 0.140 0.000 2.072 50 E HA -0.183 4.062 4.350 -0.175 0.000 0.191 50 E C 1.619 178.229 176.600 0.017 0.000 0.985 50 E CA 1.290 57.703 56.400 0.021 0.000 0.801 50 E CB -0.712 29.027 29.700 0.065 0.000 0.750 50 E HN 0.381 nan 8.360 nan 0.000 0.452 51 D N 1.026 121.493 120.400 0.111 0.000 2.116 51 D HA -0.172 4.363 4.640 -0.175 0.000 0.193 51 D C 1.865 178.225 176.300 0.099 0.000 0.998 51 D CA 1.622 55.709 54.000 0.146 0.000 0.836 51 D CB -0.099 40.856 40.800 0.259 0.000 0.951 51 D HN 0.135 nan 8.370 nan 0.000 0.449 52 A N 1.045 123.887 122.820 0.037 0.000 1.902 52 A HA -0.164 4.051 4.320 -0.175 0.000 0.217 52 A C 2.193 179.489 177.584 -0.480 0.000 1.181 52 A CA 0.982 52.877 52.037 -0.237 0.000 0.623 52 A CB -0.605 18.053 19.000 -0.569 0.000 0.818 52 A HN 0.113 nan 8.150 nan 0.000 0.443 53 L N -1.806 119.050 121.223 -0.612 0.000 2.017 53 L HA -0.146 4.089 4.340 -0.175 0.000 0.208 53 L C 2.293 179.013 176.870 -0.251 0.000 1.073 53 L CA 1.894 56.420 54.840 -0.524 0.000 0.745 53 L CB -1.578 40.194 42.059 -0.477 0.000 0.894 53 L HN 0.590 nan 8.230 nan 0.000 0.432 54 Y N -0.017 120.151 120.300 -0.220 0.000 2.030 54 Y HA -0.325 4.117 4.550 -0.180 0.000 0.274 54 Y C 2.587 178.415 175.900 -0.120 0.000 1.153 54 Y CA 1.802 59.824 58.100 -0.131 0.000 1.115 54 Y CB -0.165 38.250 38.460 -0.075 0.000 0.969 54 Y HN 0.050 nan 8.280 nan 0.000 0.488 55 I N 0.554 121.184 120.570 0.100 0.000 2.121 55 I HA -0.406 3.660 4.170 -0.175 0.000 0.243 55 I C 2.518 178.589 176.117 -0.076 0.000 1.047 55 I CA 1.990 63.309 61.300 0.032 0.000 1.308 55 I CB -1.539 36.503 38.000 0.070 0.000 1.015 55 I HN 0.403 nan 8.210 nan 0.000 0.410 56 I N -0.158 120.247 120.570 -0.275 0.000 2.179 56 I HA -0.309 3.757 4.170 -0.175 0.000 0.242 56 I C 2.849 178.852 176.117 -0.191 0.000 1.088 56 I CA 1.316 62.339 61.300 -0.461 0.000 1.357 56 I CB -0.379 37.106 38.000 -0.858 0.000 1.051 56 I HN 0.191 nan 8.210 nan 0.000 0.409 57 R N 0.938 121.300 120.500 -0.231 0.000 2.083 57 R HA -0.183 4.052 4.340 -0.175 0.000 0.237 57 R C 2.371 178.569 176.300 -0.170 0.000 1.137 57 R CA 1.424 57.406 56.100 -0.198 0.000 0.951 57 R CB 0.027 30.174 30.300 -0.256 0.000 0.851 57 R HN 0.148 nan 8.270 nan 0.000 0.434 58 K N 0.123 120.386 120.400 -0.229 0.000 2.002 58 K HA -0.133 4.082 4.320 -0.175 0.000 0.209 58 K C 2.236 178.820 176.600 -0.027 0.000 1.048 58 K CA 1.499 57.684 56.287 -0.170 0.000 0.930 58 K CB -0.722 31.648 32.500 -0.218 0.000 0.714 58 K HN 0.310 nan 8.250 nan 0.000 0.438 59 C N 1.185 120.518 119.300 0.054 0.000 2.401 59 C HA -0.119 4.236 4.460 -0.175 0.000 0.276 59 C C 2.825 177.889 174.990 0.124 0.000 1.233 59 C CA 0.755 59.858 59.018 0.141 0.000 1.753 59 C CB -1.051 26.866 27.740 0.295 0.000 2.029 59 C HN 0.370 nan 8.230 nan 0.000 0.478 60 L N 0.009 121.295 121.223 0.104 0.000 2.270 60 L HA -0.004 4.231 4.340 -0.175 0.000 0.210 60 L C 1.795 178.644 176.870 -0.034 0.000 1.104 60 L CA 1.387 56.236 54.840 0.015 0.000 0.804 60 L CB -0.498 41.564 42.059 0.005 0.000 0.937 60 L HN 0.459 nan 8.230 nan 0.000 0.450 61 N N -1.077 117.609 118.700 -0.024 0.000 2.250 61 N HA 0.177 4.812 4.740 -0.175 0.000 0.190 61 N C 0.124 175.639 175.510 0.008 0.000 1.116 61 N CA -0.267 52.765 53.050 -0.030 0.000 0.881 61 N CB 0.575 39.024 38.487 -0.062 0.000 1.006 61 N HN 0.081 nan 8.380 nan 0.000 0.491 62 L N 2.004 123.244 121.223 0.028 0.000 2.540 62 L HA 0.067 4.303 4.340 -0.175 0.000 0.276 62 L C 0.196 177.154 176.870 0.145 0.000 1.212 62 L CA 0.396 55.270 54.840 0.057 0.000 0.893 62 L CB 0.407 42.492 42.059 0.044 0.000 1.138 62 L HN 0.054 nan 8.230 nan 0.000 0.491 63 R N 5.504 126.099 120.500 0.159 0.000 2.391 63 R HA 0.264 4.499 4.340 -0.175 0.000 0.310 63 R C 0.150 176.678 176.300 0.380 0.000 1.174 63 R CA -0.137 56.114 56.100 0.251 0.000 1.118 63 R CB 0.363 30.779 30.300 0.194 0.000 1.134 63 R HN 0.618 nan 8.270 nan 0.000 0.524 64 L N 1.114 122.553 121.223 0.358 0.000 2.808 64 L HA 0.345 4.580 4.340 -0.175 0.000 0.246 64 L C -0.040 176.673 176.870 -0.262 0.000 1.153 64 L CA -0.239 54.712 54.840 0.185 0.000 0.956 64 L CB 0.310 42.278 42.059 -0.152 0.000 1.270 64 L HN 0.433 nan 8.230 nan 0.000 0.528 65 W N 0.514 121.833 121.300 0.032 0.000 2.781 65 W HA 0.367 4.929 4.660 -0.164 0.000 0.345 65 W C -0.464 175.975 176.519 -0.133 0.000 1.085 65 W CA -0.806 56.495 57.345 -0.073 0.000 1.198 65 W CB 1.656 31.114 29.460 -0.002 0.000 1.423 65 W HN -0.098 nan 8.180 nan 0.000 0.532 66 N N 2.507 121.231 118.700 0.040 0.000 2.422 66 N HA 0.040 4.675 4.740 -0.175 0.000 0.264 66 N C -0.526 175.007 175.510 0.039 0.000 1.063 66 N CA -0.165 52.868 53.050 -0.029 0.000 0.959 66 N CB 0.606 39.028 38.487 -0.108 0.000 1.087 66 N HN 0.218 nan 8.380 nan 0.000 0.483 67 N N 1.195 119.910 118.700 0.025 0.000 2.420 67 N HA 0.046 4.681 4.740 -0.175 0.000 0.249 67 N C -0.999 174.511 175.510 -0.000 0.000 1.033 67 N CA -0.415 52.641 53.050 0.010 0.000 0.944 67 N CB 0.309 38.798 38.487 0.004 0.000 1.113 67 N HN 0.353 nan 8.380 nan 0.000 0.502 68 D N 2.520 122.918 120.400 -0.002 0.000 3.264 68 D HA -0.143 4.392 4.640 -0.175 0.000 0.213 68 D C 0.675 176.972 176.300 -0.005 0.000 1.112 68 D CA 1.552 55.549 54.000 -0.006 0.000 0.777 68 D CB -0.010 40.788 40.800 -0.004 0.000 1.156 68 D HN 0.693 nan 8.370 nan 0.000 0.556 69 N N 0.626 119.322 118.700 -0.007 0.000 2.984 69 N HA -0.179 4.456 4.740 -0.175 0.000 0.199 69 N C -0.919 174.591 175.510 0.001 0.000 0.934 69 N CA 0.985 54.033 53.050 -0.003 0.000 1.043 69 N CB -0.851 37.636 38.487 0.000 0.000 1.015 69 N HN 0.491 nan 8.380 nan 0.000 0.557 70 K N 0.884 121.283 120.400 -0.001 0.000 2.553 70 K HA 0.523 4.738 4.320 -0.175 0.000 0.250 70 K C -0.012 176.582 176.600 -0.010 0.000 0.953 70 K CA 0.070 56.362 56.287 0.010 0.000 0.800 70 K CB 0.919 33.434 32.500 0.026 0.000 1.243 70 K HN 0.301 nan 8.250 nan 0.000 0.435 71 T N -1.918 112.627 114.554 -0.016 0.000 2.849 71 T HA 0.474 4.719 4.350 -0.175 0.000 0.284 71 T C 0.224 174.933 174.700 0.016 0.000 1.004 71 T CA 0.251 62.278 62.100 -0.122 0.000 1.021 71 T CB -0.151 68.628 68.868 -0.148 0.000 1.013 71 T HN 1.174 nan 8.240 nan 0.000 0.527 72 W N 0.716 122.032 121.300 0.026 0.000 7.193 72 W HA -0.148 4.400 4.660 -0.186 0.000 0.423 72 W C 0.489 177.034 176.519 0.043 0.000 1.702 72 W CA 0.753 58.114 57.345 0.025 0.000 1.167 72 W CB -1.674 27.788 29.460 0.004 0.000 2.934 72 W HN 0.960 nan 8.180 nan 0.000 1.576 73 D N 0.052 120.566 120.400 0.189 0.000 2.716 73 D HA 0.041 4.576 4.640 -0.175 0.000 0.273 73 D C 0.847 177.225 176.300 0.130 0.000 1.024 73 D CA 1.016 55.097 54.000 0.134 0.000 0.944 73 D CB 0.423 41.268 40.800 0.075 0.000 1.186 73 D HN -0.208 nan 8.370 nan 0.000 0.485 74 K N 0.973 121.477 120.400 0.172 0.000 2.318 74 K HA 0.383 4.599 4.320 -0.175 0.000 0.249 74 K C -0.494 176.255 176.600 0.249 0.000 0.942 74 K CA -0.716 55.645 56.287 0.125 0.000 0.808 74 K CB 1.699 34.203 32.500 0.007 0.000 1.189 74 K HN 0.197 nan 8.250 nan 0.000 0.428 75 N N -1.667 117.097 118.700 0.106 0.000 2.491 75 N HA 0.176 4.811 4.740 -0.175 0.000 0.279 75 N C 1.105 176.546 175.510 -0.116 0.000 1.236 75 N CA -0.742 52.398 53.050 0.148 0.000 0.982 75 N CB 0.036 38.559 38.487 0.060 0.000 1.194 75 N HN 0.137 nan 8.380 nan 0.000 0.582 76 V N -1.967 117.909 119.914 -0.064 0.000 2.332 76 V HA -0.233 3.782 4.120 -0.175 0.000 0.248 76 V C 1.827 177.714 176.094 -0.344 0.000 1.055 76 V CA 1.507 63.663 62.300 -0.239 0.000 1.038 76 V CB -1.079 30.738 31.823 -0.010 0.000 0.651 76 V HN 0.598 nan 8.190 nan 0.000 0.450 77 K N 0.394 120.524 120.400 -0.450 0.000 2.025 77 K HA -0.150 4.066 4.320 -0.175 0.000 0.207 77 K C 2.014 178.465 176.600 -0.248 0.000 1.049 77 K CA 1.689 57.664 56.287 -0.521 0.000 0.933 77 K CB -0.490 31.673 32.500 -0.562 0.000 0.714 77 K HN 0.456 nan 8.250 nan 0.000 0.438 78 D N 1.286 121.540 120.400 -0.244 0.000 2.116 78 D HA -0.164 4.371 4.640 -0.175 0.000 0.193 78 D C 1.722 177.843 176.300 -0.299 0.000 0.998 78 D CA 1.233 55.106 54.000 -0.211 0.000 0.836 78 D CB -0.162 40.532 40.800 -0.177 0.000 0.951 78 D HN 0.175 nan 8.370 nan 0.000 0.449 79 L N -0.144 120.771 121.223 -0.514 0.000 2.591 79 L HA 0.080 4.315 4.340 -0.175 0.000 0.228 79 L C 0.365 176.840 176.870 -0.659 0.000 1.133 79 L CA -0.138 54.212 54.840 -0.817 0.000 0.880 79 L CB -0.546 40.540 42.059 -1.623 0.000 1.033 79 L HN 0.003 nan 8.230 nan 0.000 0.450 80 N N -0.692 117.833 118.700 -0.292 0.000 2.721 80 N HA -0.253 4.383 4.740 -0.175 0.000 0.249 80 N C -0.381 175.199 175.510 0.117 0.000 1.072 80 N CA 0.476 53.516 53.050 -0.016 0.000 0.710 80 N CB -0.868 37.608 38.487 -0.018 0.000 0.993 80 N HN 0.189 nan 8.380 nan 0.000 0.547 81 Y N 0.353 120.617 120.300 -0.060 0.000 2.418 81 Y HA 0.524 4.969 4.550 -0.175 0.000 0.327 81 Y C 1.182 177.121 175.900 0.064 0.000 1.309 81 Y CA -0.979 57.073 58.100 -0.080 0.000 1.423 81 Y CB 0.526 38.820 38.460 -0.276 0.000 1.423 81 Y HN 0.119 nan 8.280 nan 0.000 0.532 82 E N 0.318 120.636 120.200 0.196 0.000 2.244 82 E HA 0.574 4.819 4.350 -0.175 0.000 0.266 82 E C -1.636 175.017 176.600 0.089 0.000 0.914 82 E CA -0.840 55.634 56.400 0.124 0.000 0.794 82 E CB 1.845 31.563 29.700 0.030 0.000 1.210 82 E HN 0.210 nan 8.360 nan 0.000 0.414 83 L N 2.099 123.339 121.223 0.029 0.000 2.341 83 L HA 0.389 4.624 4.340 -0.175 0.000 0.278 83 L C -1.106 175.684 176.870 -0.132 0.000 1.005 83 L CA -0.657 54.137 54.840 -0.077 0.000 0.818 83 L CB 1.110 43.043 42.059 -0.210 0.000 1.259 83 L HN 0.349 nan 8.230 nan 0.000 0.418 84 L N 5.093 126.235 121.223 -0.135 0.000 2.294 84 L HA 0.584 4.819 4.340 -0.175 0.000 0.283 84 L C -0.871 175.893 176.870 -0.177 0.000 1.015 84 L CA -0.163 54.595 54.840 -0.137 0.000 0.831 84 L CB 0.596 42.582 42.059 -0.122 0.000 1.217 84 L HN 0.305 nan 8.230 nan 0.000 0.420 85 I N 6.436 126.931 120.570 -0.125 0.000 2.336 85 I HA 0.443 4.508 4.170 -0.175 0.000 0.292 85 I C -0.351 175.849 176.117 0.138 0.000 0.991 85 I CA -0.618 60.660 61.300 -0.036 0.000 1.227 85 I CB 1.432 39.403 38.000 -0.048 0.000 1.366 85 I HN 0.237 nan 8.210 nan 0.000 0.466 86 V N 4.612 124.580 119.914 0.089 0.000 2.482 86 V HA 0.247 4.262 4.120 -0.175 0.000 0.295 86 V C 0.351 176.510 176.094 0.108 0.000 1.026 86 V CA -0.733 61.599 62.300 0.053 0.000 0.856 86 V CB 1.878 33.631 31.823 -0.117 0.000 1.001 86 V HN 0.858 nan 8.190 nan 0.000 0.424 87 S N 4.068 119.746 115.700 -0.036 0.000 2.537 87 S HA 0.182 4.548 4.470 -0.175 0.000 0.286 87 S C -0.101 174.477 174.600 -0.037 0.000 1.299 87 S CA 0.048 58.213 58.200 -0.059 0.000 1.067 87 S CB 0.260 63.185 63.200 -0.458 0.000 0.864 87 S HN 0.703 nan 8.310 nan 0.000 0.494 88 Q N 4.425 124.277 119.800 0.087 0.000 3.090 88 Q HA 0.147 4.382 4.340 -0.175 0.000 0.241 88 Q C 0.271 176.297 176.000 0.043 0.000 0.958 88 Q CA -0.293 55.522 55.803 0.019 0.000 0.715 88 Q CB 0.672 29.467 28.738 0.095 0.000 1.298 88 Q HN 0.931 nan 8.270 nan 0.000 0.468 89 F N 0.188 120.148 119.950 0.016 0.000 2.307 89 F HA -0.150 4.285 4.527 -0.153 0.000 0.301 89 F C 1.809 177.705 175.800 0.161 0.000 1.076 89 F CA 1.510 59.578 58.000 0.113 0.000 1.383 89 F CB -0.627 38.358 39.000 -0.024 0.000 1.055 89 F HN 0.262 nan 8.300 nan 0.000 0.526 90 T N -1.141 112.994 114.554 -0.700 0.000 2.977 90 T HA -0.095 4.150 4.350 -0.175 0.000 0.271 90 T C 1.798 176.530 174.700 0.054 0.000 1.105 90 T CA 1.197 63.084 62.100 -0.356 0.000 1.116 90 T CB -0.983 67.588 68.868 -0.496 0.000 0.878 90 T HN 0.529 nan 8.240 nan 0.000 0.509 91 L N -0.772 120.433 121.223 -0.030 0.000 2.261 91 L HA 0.077 4.312 4.340 -0.175 0.000 0.216 91 L C 1.243 177.961 176.870 -0.253 0.000 1.114 91 L CA 1.085 55.844 54.840 -0.134 0.000 0.777 91 L CB -0.437 41.501 42.059 -0.201 0.000 0.910 91 L HN 0.291 nan 8.230 nan 0.000 0.440 92 F N -0.521 119.558 119.950 0.214 0.000 2.668 92 F HA 0.254 4.690 4.527 -0.152 0.000 0.297 92 F C 1.596 177.520 175.800 0.206 0.000 1.124 92 F CA -0.645 57.479 58.000 0.206 0.000 1.353 92 F CB -0.306 38.822 39.000 0.214 0.000 0.992 92 F HN -0.136 nan 8.300 nan 0.000 0.524 93 G N 1.297 110.292 108.800 0.325 0.000 2.327 93 G HA2 -0.091 3.764 3.960 -0.175 0.000 0.278 93 G HA3 -0.091 3.764 3.960 -0.175 0.000 0.278 93 G C -0.158 174.653 174.900 -0.149 0.000 1.145 93 G CA -0.243 44.762 45.100 -0.160 0.000 1.097 93 G HN 0.317 nan 8.290 nan 0.000 0.430 94 N N 1.072 119.655 118.700 -0.196 0.000 2.458 94 N HA 0.286 4.921 4.740 -0.175 0.000 0.270 94 N C 1.335 176.768 175.510 -0.127 0.000 1.102 94 N CA 0.254 53.249 53.050 -0.091 0.000 0.967 94 N CB 0.848 39.327 38.487 -0.014 0.000 1.078 94 N HN 0.325 nan 8.380 nan 0.000 0.471 95 T N -0.365 114.142 114.554 -0.079 0.000 3.043 95 T HA 0.201 4.446 4.350 -0.175 0.000 0.272 95 T C 0.944 175.617 174.700 -0.046 0.000 0.990 95 T CA -0.177 61.880 62.100 -0.072 0.000 0.897 95 T CB -0.021 68.807 68.868 -0.067 0.000 1.111 95 T HN 0.400 nan 8.240 nan 0.000 0.529 96 K N 1.514 121.895 120.400 -0.033 0.000 2.217 96 K HA 0.120 4.336 4.320 -0.175 0.000 0.202 96 K C 2.733 179.322 176.600 -0.019 0.000 1.051 96 K CA 1.090 57.365 56.287 -0.021 0.000 0.952 96 K CB -0.305 32.190 32.500 -0.009 0.000 0.736 96 K HN 0.476 nan 8.250 nan 0.000 0.453 97 K N 1.563 121.949 120.400 -0.023 0.000 1.969 97 K HA -0.007 4.208 4.320 -0.175 0.000 0.216 97 K C 1.402 177.990 176.600 -0.019 0.000 1.048 97 K CA 1.719 57.994 56.287 -0.020 0.000 0.948 97 K CB -1.055 31.429 32.500 -0.026 0.000 0.726 97 K HN 0.400 nan 8.250 nan 0.000 0.442 98 G N -1.789 106.997 108.800 -0.024 0.000 3.039 98 G HA2 0.314 4.170 3.960 -0.175 0.000 0.202 98 G HA3 0.314 4.170 3.960 -0.175 0.000 0.202 98 G C -0.215 174.672 174.900 -0.022 0.000 1.151 98 G CA 0.270 45.359 45.100 -0.018 0.000 0.836 98 G HN 0.254 nan 8.290 nan 0.000 0.598 99 N N -0.038 118.653 118.700 -0.015 0.000 2.336 99 N HA 0.059 4.694 4.740 -0.175 0.000 0.189 99 N C 0.284 175.789 175.510 -0.008 0.000 1.113 99 N CA 0.242 53.284 53.050 -0.013 0.000 0.858 99 N CB 0.689 39.173 38.487 -0.006 0.000 0.970 99 N HN 0.319 nan 8.380 nan 0.000 0.471 100 K N 2.711 123.105 120.400 -0.010 0.000 2.263 100 K HA 0.219 4.434 4.320 -0.175 0.000 0.282 100 K C -2.427 174.144 176.600 -0.049 0.000 1.089 100 K CA -1.614 54.671 56.287 -0.003 0.000 0.907 100 K CB 0.968 33.475 32.500 0.012 0.000 1.148 100 K HN -0.082 nan 8.250 nan 0.000 0.470 101 P HA 0.103 nan 4.420 nan 0.000 0.275 101 P C -1.386 175.622 177.300 -0.486 0.000 1.227 101 P CA -0.297 62.634 63.100 -0.281 0.000 0.781 101 P CB 0.962 32.487 31.700 -0.290 0.000 0.906 102 D N 0.535 120.603 120.400 -0.552 0.000 2.419 102 D HA 0.405 4.940 4.640 -0.175 0.000 0.234 102 D C -0.830 175.137 176.300 -0.555 0.000 1.014 102 D CA -0.805 52.907 54.000 -0.480 0.000 0.919 102 D CB 0.691 41.449 40.800 -0.069 0.000 1.366 102 D HN 0.207 nan 8.370 nan 0.000 0.490 103 F N -0.095 119.980 119.950 0.208 0.000 2.841 103 F HA 0.142 4.558 4.527 -0.185 0.000 0.358 103 F C 1.698 177.582 175.800 0.140 0.000 1.261 103 F CA -0.698 57.440 58.000 0.231 0.000 1.233 103 F CB 0.067 39.291 39.000 0.373 0.000 1.008 103 F HN 0.559 nan 8.300 nan 0.000 0.507 104 H N -0.276 118.886 119.070 0.154 0.000 2.521 104 H HA -0.039 4.413 4.556 -0.173 0.000 0.286 104 H C 1.358 176.679 175.328 -0.013 0.000 1.034 104 H CA 1.220 57.306 56.048 0.063 0.000 1.278 104 H CB 0.170 29.951 29.762 0.032 0.000 1.386 104 H HN 0.352 nan 8.280 nan 0.000 0.567 105 L N 1.471 122.388 121.223 -0.510 0.000 2.478 105 L HA 0.230 4.466 4.340 -0.175 0.000 0.223 105 L C 1.366 177.811 176.870 -0.708 0.000 1.140 105 L CA 0.754 55.247 54.840 -0.579 0.000 0.842 105 L CB -0.480 41.436 42.059 -0.239 0.000 0.953 105 L HN 0.350 nan 8.230 nan 0.000 0.452 106 A N -0.112 122.486 122.820 -0.371 0.000 2.363 106 A HA 0.220 4.436 4.320 -0.175 0.000 0.270 106 A C 0.457 177.879 177.584 -0.270 0.000 1.121 106 A CA -0.387 51.437 52.037 -0.355 0.000 0.800 106 A CB -0.008 19.072 19.000 0.133 0.000 1.052 106 A HN 0.163 nan 8.150 nan 0.000 0.493 107 K N 1.744 121.983 120.400 -0.269 0.000 2.489 107 K HA -0.016 4.199 4.320 -0.175 0.000 0.278 107 K C 0.759 177.317 176.600 -0.069 0.000 1.000 107 K CA 0.010 56.196 56.287 -0.169 0.000 1.012 107 K CB 0.449 32.865 32.500 -0.139 0.000 0.903 107 K HN 0.836 nan 8.250 nan 0.000 0.485 108 E N 5.805 125.967 120.200 -0.064 0.000 2.442 108 E HA -0.057 4.188 4.350 -0.175 0.000 0.262 108 E C -1.876 174.733 176.600 0.016 0.000 1.004 108 E CA -1.111 55.267 56.400 -0.036 0.000 0.928 108 E CB 0.775 30.455 29.700 -0.034 0.000 0.937 108 E HN 0.424 nan 8.360 nan 0.000 0.446 109 P HA -0.181 nan 4.420 nan 0.000 0.217 109 P C 0.300 177.672 177.300 0.120 0.000 1.151 109 P CA 2.149 65.330 63.100 0.134 0.000 0.849 109 P CB 0.101 31.841 31.700 0.066 0.000 0.787 110 N N -1.223 117.499 118.700 0.037 0.000 2.333 110 N HA -0.083 4.552 4.740 -0.175 0.000 0.178 110 N C 1.706 177.203 175.510 -0.021 0.000 1.018 110 N CA 0.574 53.621 53.050 -0.006 0.000 0.882 110 N CB -0.364 38.121 38.487 -0.003 0.000 0.984 110 N HN 0.252 nan 8.380 nan 0.000 0.434 111 E N 0.442 120.645 120.200 0.006 0.000 2.318 111 E HA 0.151 4.396 4.350 -0.175 0.000 0.193 111 E C 1.779 178.420 176.600 0.069 0.000 0.998 111 E CA 0.333 56.747 56.400 0.023 0.000 0.859 111 E CB 0.076 29.780 29.700 0.006 0.000 0.812 111 E HN 0.367 nan 8.360 nan 0.000 0.492 112 A N 0.949 123.823 122.820 0.089 0.000 1.930 112 A HA -0.124 4.091 4.320 -0.175 0.000 0.217 112 A C 2.067 179.718 177.584 0.110 0.000 1.175 112 A CA 1.052 53.219 52.037 0.218 0.000 0.627 112 A CB -0.556 18.669 19.000 0.374 0.000 0.815 112 A HN 0.387 nan 8.150 nan 0.000 0.443 113 L N 0.270 121.289 121.223 -0.341 0.000 2.046 113 L HA -0.119 4.116 4.340 -0.175 0.000 0.208 113 L C 2.181 178.928 176.870 -0.204 0.000 1.077 113 L CA 1.759 56.093 54.840 -0.843 0.000 0.747 113 L CB -0.614 40.918 42.059 -0.878 0.000 0.896 113 L HN 0.442 nan 8.230 nan 0.000 0.432 114 I N -1.409 119.128 120.570 -0.056 0.000 2.163 114 I HA -0.346 3.719 4.170 -0.175 0.000 0.243 114 I C 2.380 178.577 176.117 0.133 0.000 1.085 114 I CA 1.819 63.139 61.300 0.033 0.000 1.347 114 I CB -0.472 37.552 38.000 0.040 0.000 1.044 114 I HN 0.251 nan 8.210 nan 0.000 0.408 115 F N 0.454 120.447 119.950 0.071 0.000 2.102 115 F HA -0.308 4.111 4.527 -0.179 0.000 0.298 115 F C 2.617 178.565 175.800 0.245 0.000 1.105 115 F CA 1.665 59.767 58.000 0.171 0.000 1.239 115 F CB -0.413 38.707 39.000 0.200 0.000 0.991 115 F HN 0.002 nan 8.300 nan 0.000 0.474 116 Y N 1.259 121.728 120.300 0.280 0.000 2.128 116 Y HA -0.345 4.097 4.550 -0.180 0.000 0.284 116 Y C 2.286 178.270 175.900 0.140 0.000 1.154 116 Y CA 2.182 60.430 58.100 0.246 0.000 1.149 116 Y CB -0.679 37.972 38.460 0.319 0.000 0.976 116 Y HN 0.014 nan 8.280 nan 0.000 0.505 117 N N 0.508 119.268 118.700 0.101 0.000 2.166 117 N HA -0.155 4.480 4.740 -0.175 0.000 0.186 117 N C 1.637 177.121 175.510 -0.043 0.000 1.019 117 N CA 1.532 54.579 53.050 -0.004 0.000 0.856 117 N CB -0.285 38.223 38.487 0.036 0.000 0.993 117 N HN 0.452 nan 8.380 nan 0.000 0.426 118 K N 0.468 120.841 120.400 -0.044 0.000 2.057 118 K HA 0.019 4.234 4.320 -0.175 0.000 0.207 118 K C 2.033 178.691 176.600 0.097 0.000 1.049 118 K CA 0.705 56.953 56.287 -0.064 0.000 0.931 118 K CB -0.084 32.258 32.500 -0.263 0.000 0.714 118 K HN 0.147 nan 8.250 nan 0.000 0.440 119 I N 1.115 121.709 120.570 0.041 0.000 2.179 119 I HA -0.287 3.778 4.170 -0.175 0.000 0.242 119 I C 1.985 178.097 176.117 -0.009 0.000 1.088 119 I CA 0.860 62.129 61.300 -0.052 0.000 1.357 119 I CB -0.212 37.717 38.000 -0.118 0.000 1.051 119 I HN 0.111 nan 8.210 nan 0.000 0.409 120 I N 0.467 121.008 120.570 -0.048 0.000 2.264 120 I HA -0.287 3.778 4.170 -0.175 0.000 0.248 120 I C 2.121 178.292 176.117 0.091 0.000 1.111 120 I CA 1.631 62.951 61.300 0.034 0.000 1.382 120 I CB -1.393 36.516 38.000 -0.151 0.000 1.060 120 I HN 0.281 nan 8.210 nan 0.000 0.418 121 D N 0.425 120.851 120.400 0.044 0.000 2.117 121 D HA -0.192 4.343 4.640 -0.175 0.000 0.198 121 D C 2.123 178.470 176.300 0.079 0.000 0.982 121 D CA 1.045 55.075 54.000 0.050 0.000 0.828 121 D CB 0.017 40.826 40.800 0.015 0.000 0.967 121 D HN 0.293 nan 8.370 nan 0.000 0.464 122 E N -0.137 120.120 120.200 0.096 0.000 2.150 122 E HA -0.122 4.124 4.350 -0.175 0.000 0.193 122 E C 1.800 178.401 176.600 0.002 0.000 0.985 122 E CA 0.565 57.005 56.400 0.068 0.000 0.814 122 E CB -0.312 29.454 29.700 0.111 0.000 0.752 122 E HN 0.112 nan 8.360 nan 0.000 0.466 123 F N 1.176 121.137 119.950 0.018 0.000 2.102 123 F HA -0.101 4.320 4.527 -0.177 0.000 0.298 123 F C 2.046 177.883 175.800 0.062 0.000 1.105 123 F CA 1.459 59.477 58.000 0.030 0.000 1.239 123 F CB -0.217 38.788 39.000 0.010 0.000 0.991 123 F HN 0.020 nan 8.300 nan 0.000 0.474 124 K N -0.222 120.320 120.400 0.236 0.000 2.211 124 K HA -0.164 4.051 4.320 -0.175 0.000 0.203 124 K C 2.157 178.812 176.600 0.092 0.000 1.050 124 K CA 0.892 57.249 56.287 0.117 0.000 0.945 124 K CB -0.126 32.411 32.500 0.062 0.000 0.732 124 K HN 0.163 nan 8.250 nan 0.000 0.451 125 K N 1.512 121.969 120.400 0.096 0.000 2.031 125 K HA -0.121 4.094 4.320 -0.175 0.000 0.205 125 K C 1.857 178.510 176.600 0.088 0.000 1.049 125 K CA 1.253 57.584 56.287 0.072 0.000 0.939 125 K CB 0.159 32.697 32.500 0.063 0.000 0.717 125 K HN 0.133 nan 8.250 nan 0.000 0.438 126 Q N -1.182 118.682 119.800 0.107 0.000 2.378 126 Q HA -0.109 4.126 4.340 -0.175 0.000 0.205 126 Q C 0.649 176.767 176.000 0.197 0.000 0.954 126 Q CA 0.868 56.734 55.803 0.106 0.000 0.901 126 Q CB 0.217 28.986 28.738 0.051 0.000 0.981 126 Q HN 0.288 nan 8.270 nan 0.000 0.483 127 Y N -0.553 119.784 120.300 0.061 0.000 2.380 127 Y HA 0.356 4.800 4.550 -0.176 0.000 0.135 127 Y C -0.922 174.999 175.900 0.035 0.000 1.656 127 Y CA -0.866 57.265 58.100 0.052 0.000 1.574 127 Y CB 0.331 38.839 38.460 0.080 0.000 1.137 127 Y HN -0.128 nan 8.280 nan 0.000 0.310 128 N N 0.971 119.482 118.700 -0.314 0.000 2.225 128 N HA 0.172 4.807 4.740 -0.175 0.000 0.298 128 N C -0.463 174.880 175.510 -0.279 0.000 1.076 128 N CA -0.015 52.812 53.050 -0.371 0.000 0.792 128 N CB 1.391 39.495 38.487 -0.638 0.000 1.498 128 N HN 0.589 nan 8.380 nan 0.000 0.474 129 D N 0.973 121.285 120.400 -0.146 0.000 2.355 129 D HA -0.094 4.441 4.640 -0.175 0.000 0.218 129 D C 0.342 176.576 176.300 -0.110 0.000 1.004 129 D CA 0.440 54.385 54.000 -0.092 0.000 0.880 129 D CB 0.215 40.990 40.800 -0.042 0.000 0.911 129 D HN 0.654 nan 8.370 nan 0.000 0.528 130 D N 0.220 120.527 120.400 -0.156 0.000 2.323 130 D HA -0.061 4.474 4.640 -0.175 0.000 0.209 130 D C 1.463 177.673 176.300 -0.150 0.000 0.973 130 D CA 0.702 54.623 54.000 -0.131 0.000 0.874 130 D CB 0.229 40.954 40.800 -0.126 0.000 0.930 130 D HN -0.070 nan 8.370 nan 0.000 0.521 131 K N -0.206 120.050 120.400 -0.241 0.000 2.353 131 K HA 0.146 4.361 4.320 -0.175 0.000 0.195 131 K C -0.041 176.495 176.600 -0.106 0.000 1.031 131 K CA -0.095 56.066 56.287 -0.211 0.000 1.079 131 K CB 1.482 33.688 32.500 -0.491 0.000 0.857 131 K HN 0.203 nan 8.250 nan 0.000 0.535 132 I N 2.987 123.492 120.570 -0.108 0.000 2.307 132 I HA 0.203 4.269 4.170 -0.175 0.000 0.289 132 I C 0.099 176.173 176.117 -0.071 0.000 1.021 132 I CA -0.569 60.674 61.300 -0.094 0.000 1.224 132 I CB 0.865 38.829 38.000 -0.059 0.000 1.376 132 I HN -0.232 nan 8.210 nan 0.000 0.470 133 K N 7.286 127.641 120.400 -0.074 0.000 2.221 133 K HA 0.791 5.006 4.320 -0.175 0.000 0.243 133 K C -0.327 176.259 176.600 -0.023 0.000 0.968 133 K CA -0.669 55.595 56.287 -0.039 0.000 0.846 133 K CB 3.024 35.502 32.500 -0.036 0.000 1.141 133 K HN 0.622 nan 8.250 nan 0.000 0.434 134 I N -3.443 117.144 120.570 0.028 0.000 3.279 134 I HA 0.670 4.735 4.170 -0.175 0.000 0.315 134 I C 0.256 176.430 176.117 0.094 0.000 1.187 134 I CA -1.085 60.277 61.300 0.103 0.000 0.953 134 I CB 1.964 40.080 38.000 0.194 0.000 1.279 134 I HN 0.549 nan 8.210 nan 0.000 0.465 135 G N 0.806 109.681 108.800 0.126 0.000 2.945 135 G HA2 0.477 4.332 3.960 -0.175 0.000 0.156 135 G HA3 0.477 4.332 3.960 -0.175 0.000 0.156 135 G C -1.008 173.949 174.900 0.095 0.000 1.375 135 G CA -0.620 44.521 45.100 0.068 0.000 1.039 135 G HN 0.671 nan 8.290 nan 0.000 0.586 136 K N 0.111 120.546 120.400 0.058 0.000 2.575 136 K HA 0.285 4.501 4.320 -0.175 0.000 0.236 136 K C 0.443 177.085 176.600 0.070 0.000 0.976 136 K CA -0.702 55.637 56.287 0.086 0.000 0.985 136 K CB 0.874 33.415 32.500 0.070 0.000 1.198 136 K HN 0.330 nan 8.250 nan 0.000 0.464 137 F N 2.476 122.390 119.950 -0.061 0.000 2.060 137 F HA -0.291 4.135 4.527 -0.168 0.000 0.293 137 F C 1.454 177.208 175.800 -0.078 0.000 1.096 137 F CA 2.707 60.613 58.000 -0.156 0.000 1.241 137 F CB 0.128 39.029 39.000 -0.165 0.000 0.959 137 F HN 0.619 nan 8.300 nan 0.000 0.499 138 G N 0.106 108.965 108.800 0.098 0.000 3.434 138 G HA2 0.142 3.997 3.960 -0.175 0.000 0.258 138 G HA3 0.142 3.997 3.960 -0.175 0.000 0.258 138 G C -0.311 174.595 174.900 0.010 0.000 1.128 138 G CA -0.401 44.703 45.100 0.006 0.000 0.792 138 G HN 0.321 nan 8.290 nan 0.000 0.539 139 N N -0.010 118.693 118.700 0.005 0.000 2.370 139 N HA 0.244 4.879 4.740 -0.175 0.000 0.303 139 N C -1.210 174.326 175.510 0.044 0.000 1.103 139 N CA -0.671 52.412 53.050 0.054 0.000 0.848 139 N CB 1.963 40.491 38.487 0.069 0.000 1.235 139 N HN 0.146 nan 8.380 nan 0.000 0.496 140 Y N 1.873 122.175 120.300 0.003 0.000 2.702 140 Y HA 0.029 4.480 4.550 -0.166 0.000 0.336 140 Y C -0.410 175.495 175.900 0.008 0.000 1.235 140 Y CA 0.720 58.822 58.100 0.004 0.000 1.492 140 Y CB 0.377 38.842 38.460 0.008 0.000 1.308 140 Y HN 0.393 nan 8.280 nan 0.000 0.589 141 M N 5.146 124.153 119.600 -0.988 0.000 2.421 141 M HA 0.190 4.565 4.480 -0.175 0.000 0.287 141 M C -1.458 174.473 176.300 -0.614 0.000 1.183 141 M CA -0.662 54.324 55.300 -0.523 0.000 0.916 141 M CB 2.245 34.701 32.600 -0.240 0.000 1.701 141 M HN 0.657 nan 8.290 nan 0.000 0.470 142 N N 2.370 120.956 118.700 -0.190 0.000 2.422 142 N HA 0.650 5.285 4.740 -0.175 0.000 0.266 142 N C -1.703 173.786 175.510 -0.035 0.000 1.007 142 N CA -0.282 52.737 53.050 -0.051 0.000 0.941 142 N CB 0.798 39.334 38.487 0.081 0.000 1.115 142 N HN 0.544 nan 8.380 nan 0.000 0.492 143 I N 2.145 122.703 120.570 -0.019 0.000 2.466 143 I HA 0.220 4.285 4.170 -0.175 0.000 0.279 143 I C -0.868 175.266 176.117 0.029 0.000 1.033 143 I CA -0.888 60.417 61.300 0.009 0.000 1.123 143 I CB 1.431 39.444 38.000 0.022 0.000 1.237 143 I HN 0.338 nan 8.210 nan 0.000 0.460 144 D N 6.580 126.993 120.400 0.022 0.000 2.344 144 D HA 0.202 4.737 4.640 -0.175 0.000 0.253 144 D C -0.170 176.144 176.300 0.024 0.000 1.255 144 D CA 0.229 54.243 54.000 0.024 0.000 0.894 144 D CB 1.484 42.295 40.800 0.018 0.000 1.067 144 D HN 0.071 nan 8.370 nan 0.000 0.492 145 V N 2.592 122.528 119.914 0.037 0.000 2.459 145 V HA 0.278 4.293 4.120 -0.175 0.000 0.295 145 V C 0.642 176.753 176.094 0.029 0.000 1.029 145 V CA -0.697 61.626 62.300 0.039 0.000 0.874 145 V CB 1.988 33.858 31.823 0.078 0.000 0.985 145 V HN 0.384 nan 8.190 nan 0.000 0.438 146 T N 4.692 119.257 114.554 0.019 0.000 2.891 146 T HA 0.240 4.485 4.350 -0.175 0.000 0.315 146 T C 0.259 174.970 174.700 0.019 0.000 1.054 146 T CA -0.309 61.800 62.100 0.015 0.000 0.958 146 T CB -0.486 68.386 68.868 0.005 0.000 1.008 146 T HN 0.577 nan 8.240 nan 0.000 0.521 147 N N 3.334 122.047 118.700 0.022 0.000 2.483 147 N HA 0.051 4.686 4.740 -0.175 0.000 0.264 147 N C -0.535 174.980 175.510 0.007 0.000 1.197 147 N CA 0.102 53.164 53.050 0.020 0.000 0.927 147 N CB 0.947 39.447 38.487 0.023 0.000 1.065 147 N HN 0.538 nan 8.380 nan 0.000 0.461 148 D N 1.275 121.673 120.400 -0.003 0.000 2.464 148 D HA 0.462 4.997 4.640 -0.175 0.000 0.243 148 D C 0.720 176.992 176.300 -0.047 0.000 1.104 148 D CA -0.266 53.725 54.000 -0.015 0.000 0.883 148 D CB 0.159 40.962 40.800 0.005 0.000 1.050 148 D HN 0.739 nan 8.370 nan 0.000 0.524 149 G N 4.244 113.023 108.800 -0.035 0.000 3.145 149 G HA2 -0.115 3.740 3.960 -0.175 0.000 0.195 149 G HA3 -0.115 3.740 3.960 -0.175 0.000 0.195 149 G C -1.836 173.056 174.900 -0.013 0.000 2.278 149 G CA -0.189 44.887 45.100 -0.040 0.000 1.441 149 G HN 0.588 nan 8.290 nan 0.000 0.452 150 P HA 0.691 nan 4.420 nan 0.000 0.274 150 P C -0.993 176.313 177.300 0.010 0.000 1.237 150 P CA -0.237 62.863 63.100 -0.001 0.000 0.793 150 P CB 1.853 33.558 31.700 0.009 0.000 0.977 151 V N 1.016 120.932 119.914 0.004 0.000 2.531 151 V HA 0.381 4.396 4.120 -0.175 0.000 0.301 151 V C -0.256 175.860 176.094 0.036 0.000 1.034 151 V CA -0.267 62.059 62.300 0.042 0.000 0.865 151 V CB 1.952 33.801 31.823 0.045 0.000 0.995 151 V HN 0.708 nan 8.190 nan 0.000 0.424 152 T N 6.169 120.753 114.554 0.050 0.000 2.963 152 T HA 0.503 4.748 4.350 -0.175 0.000 0.328 152 T C -0.494 174.242 174.700 0.060 0.000 1.048 152 T CA -0.280 61.854 62.100 0.056 0.000 1.033 152 T CB 0.516 69.412 68.868 0.046 0.000 1.010 152 T HN 0.254 nan 8.240 nan 0.000 0.469 153 I N 3.309 123.918 120.570 0.064 0.000 2.396 153 I HA 0.390 4.456 4.170 -0.175 0.000 0.292 153 I C -0.323 175.867 176.117 0.123 0.000 0.999 153 I CA -1.108 60.227 61.300 0.059 0.000 1.310 153 I CB 0.987 38.998 38.000 0.018 0.000 1.404 153 I HN 0.636 nan 8.210 nan 0.000 0.496 154 Y N 6.839 127.135 120.300 -0.007 0.000 2.376 154 Y HA 0.671 5.091 4.550 -0.216 0.000 0.340 154 Y C -0.900 175.004 175.900 0.008 0.000 0.965 154 Y CA -0.644 57.454 58.100 -0.002 0.000 1.078 154 Y CB 1.444 39.889 38.460 -0.025 0.000 1.193 154 Y HN 0.418 nan 8.280 nan 0.000 0.452 155 I N 5.635 125.804 120.570 -0.668 0.000 2.533 155 I HA 0.273 4.338 4.170 -0.175 0.000 0.290 155 I C -1.498 174.210 176.117 -0.682 0.000 1.056 155 I CA -0.804 60.224 61.300 -0.455 0.000 1.057 155 I CB 2.050 39.988 38.000 -0.103 0.000 1.240 155 I HN 0.539 nan 8.210 nan 0.000 0.423 156 D N 3.639 123.791 120.400 -0.413 0.000 2.471 156 D HA 0.177 4.712 4.640 -0.175 0.000 0.245 156 D C 1.038 177.258 176.300 -0.133 0.000 1.116 156 D CA -0.392 53.453 54.000 -0.258 0.000 0.853 156 D CB 1.676 42.409 40.800 -0.112 0.000 1.123 156 D HN 0.671 nan 8.370 nan 0.000 0.540 157 T N 0.296 114.784 114.554 -0.110 0.000 2.977 157 T HA -0.144 4.101 4.350 -0.175 0.000 0.271 157 T C 1.263 175.965 174.700 0.002 0.000 1.105 157 T CA 1.026 63.040 62.100 -0.144 0.000 1.116 157 T CB -0.466 68.364 68.868 -0.063 0.000 0.878 157 T HN 0.548 nan 8.240 nan 0.000 0.509 158 H N 0.279 119.271 119.070 -0.130 0.000 2.543 158 H HA 0.115 4.570 4.556 -0.169 0.000 0.269 158 H C 0.952 176.221 175.328 -0.099 0.000 1.005 158 H CA -0.016 55.962 56.048 -0.116 0.000 1.146 158 H CB 0.248 29.934 29.762 -0.125 0.000 1.353 158 H HN 0.363 nan 8.280 nan 0.000 0.595 159 D N 0.423 120.823 120.400 0.000 0.000 2.379 159 D HA 0.063 4.599 4.640 -0.175 0.000 0.218 159 D C 1.298 177.554 176.300 -0.073 0.000 1.006 159 D CA 0.324 54.309 54.000 -0.024 0.000 0.893 159 D CB 0.260 41.056 40.800 -0.008 0.000 1.019 159 D HN 0.235 nan 8.370 nan 0.000 0.503 160 I N 0.686 121.161 120.570 -0.158 0.000 3.110 160 I HA 0.490 4.555 4.170 -0.175 0.000 0.314 160 I C 1.352 177.367 176.117 -0.169 0.000 1.020 160 I CA -0.274 60.907 61.300 -0.199 0.000 1.169 160 I CB -1.236 36.508 38.000 -0.426 0.000 1.437 160 I HN 0.299 nan 8.210 nan 0.000 0.595 161 N N 0.000 118.628 118.700 -0.121 0.000 1.763 161 N HA 0.000 4.635 4.740 -0.175 0.000 0.220 161 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 161 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667