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 1vyq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLKIVCLSD EVREMYKNHK THHEGDSGLD LFIVKDEVLK PKSTTFVKLG DATA SEQUENCE IKAIALQYKS NYYYKXXXXX XXXXXXXXXN IVNTSFLLFP RSSISKTPLR DATA SEQUENCE LANSIGLIDA GYRGEIIAAL DNTSDQEYHI KKNDKLVQLV SFTGEPLSFE DATA SEQUENCE LVEE 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 H N 2.703 121.763 119.070 -0.017 0.000 2.529 2 H HA 0.760 5.598 4.556 0.471 0.000 0.348 2 H C -2.001 173.291 175.328 -0.060 0.000 1.079 2 H CA -0.639 55.397 56.048 -0.020 0.000 1.198 2 H CB 1.570 31.327 29.762 -0.008 0.000 1.521 2 H HN 0.661 nan 8.280 nan 0.000 0.514 3 L N 3.886 125.167 121.223 0.098 0.000 2.329 3 L HA 0.404 5.027 4.340 0.471 0.000 0.279 3 L C -0.440 176.565 176.870 0.226 0.000 1.014 3 L CA -0.856 54.020 54.840 0.060 0.000 0.814 3 L CB 1.739 43.730 42.059 -0.114 0.000 1.257 3 L HN 0.384 nan 8.230 nan 0.000 0.424 4 K N 3.613 124.085 120.400 0.120 0.000 2.464 4 K HA 0.535 5.138 4.320 0.471 0.000 0.252 4 K C -0.680 175.944 176.600 0.039 0.000 1.000 4 K CA -0.436 55.913 56.287 0.104 0.000 0.951 4 K CB 0.870 33.400 32.500 0.051 0.000 1.183 4 K HN 0.361 nan 8.250 nan 0.000 0.445 5 I N 2.251 122.844 120.570 0.040 0.000 2.331 5 I HA 0.248 4.701 4.170 0.471 0.000 0.292 5 I C 0.133 176.231 176.117 -0.032 0.000 0.998 5 I CA -0.544 60.733 61.300 -0.040 0.000 1.267 5 I CB 1.794 39.708 38.000 -0.142 0.000 1.386 5 I HN 0.232 nan 8.210 nan 0.000 0.476 6 V N 6.321 126.210 119.914 -0.042 0.000 2.368 6 V HA 0.163 4.566 4.120 0.471 0.000 0.266 6 V C 0.007 176.061 176.094 -0.066 0.000 1.045 6 V CA -0.616 61.662 62.300 -0.036 0.000 0.899 6 V CB 0.469 32.277 31.823 -0.024 0.000 1.006 6 V HN 0.825 nan 8.190 nan 0.000 0.470 7 C N 5.684 124.943 119.300 -0.068 0.000 2.605 7 C HA 0.301 5.043 4.460 0.471 0.000 0.404 7 C C 1.681 176.661 174.990 -0.016 0.000 1.284 7 C CA -0.531 58.447 59.018 -0.066 0.000 2.199 7 C CB 0.111 27.829 27.740 -0.035 0.000 2.647 7 C HN 0.841 nan 8.230 nan 0.000 0.604 8 L N 2.257 123.479 121.223 -0.002 0.000 2.640 8 L HA 0.152 4.775 4.340 0.471 0.000 0.230 8 L C 1.088 177.970 176.870 0.020 0.000 1.123 8 L CA 0.439 55.283 54.840 0.007 0.000 0.900 8 L CB -0.486 41.579 42.059 0.010 0.000 1.146 8 L HN 0.890 nan 8.230 nan 0.000 0.484 9 S N -2.965 112.753 115.700 0.030 0.000 2.720 9 S HA 0.497 5.250 4.470 0.471 0.000 0.287 9 S C 0.256 174.880 174.600 0.040 0.000 1.168 9 S CA 0.056 58.277 58.200 0.034 0.000 0.832 9 S CB 1.427 64.650 63.200 0.039 0.000 1.166 9 S HN 0.020 nan 8.310 nan 0.000 0.493 10 D N -0.463 119.958 120.400 0.035 0.000 2.216 10 D HA 0.211 5.133 4.640 0.471 0.000 0.208 10 D C 2.039 178.365 176.300 0.042 0.000 0.960 10 D CA 1.377 55.399 54.000 0.037 0.000 0.861 10 D CB -1.299 39.517 40.800 0.027 0.000 0.985 10 D HN 0.919 nan 8.370 nan 0.000 0.493 11 E N 0.165 120.387 120.200 0.035 0.000 2.118 11 E HA -0.017 4.616 4.350 0.471 0.000 0.195 11 E C 2.385 179.012 176.600 0.044 0.000 0.992 11 E CA 1.436 57.852 56.400 0.027 0.000 0.804 11 E CB -1.002 28.709 29.700 0.018 0.000 0.741 11 E HN 0.499 nan 8.360 nan 0.000 0.458 12 V N 0.429 120.392 119.914 0.082 0.000 2.407 12 V HA -0.143 4.259 4.120 0.471 0.000 0.245 12 V C 2.632 178.865 176.094 0.231 0.000 1.041 12 V CA 1.735 64.132 62.300 0.161 0.000 1.040 12 V CB -0.444 31.472 31.823 0.155 0.000 0.671 12 V HN 0.549 nan 8.190 nan 0.000 0.455 13 R N 0.532 121.121 120.500 0.148 0.000 2.103 13 R HA -0.254 4.369 4.340 0.471 0.000 0.242 13 R C 2.425 178.832 176.300 0.177 0.000 1.142 13 R CA 2.412 58.606 56.100 0.158 0.000 0.960 13 R CB -0.482 29.874 30.300 0.093 0.000 0.858 13 R HN 0.641 nan 8.270 nan 0.000 0.439 14 E N 0.760 121.023 120.200 0.106 0.000 2.055 14 E HA -0.323 4.309 4.350 0.471 0.000 0.209 14 E C 1.819 178.449 176.600 0.050 0.000 1.036 14 E CA 2.103 58.539 56.400 0.060 0.000 0.849 14 E CB -0.910 nan 29.700 nan 0.000 0.767 14 E HN 0.557 nan 8.360 nan 0.000 0.461 15 M N -1.200 118.399 119.600 -0.002 0.000 2.116 15 M HA -0.175 4.588 4.480 0.471 0.000 0.255 15 M C 2.351 178.621 176.300 -0.051 0.000 1.075 15 M CA 2.265 57.425 55.300 -0.233 0.000 1.087 15 M CB -0.276 32.096 32.600 -0.379 0.000 1.340 15 M HN 0.558 nan 8.290 nan 0.000 0.402 16 Y N -0.819 119.600 120.300 0.198 0.000 2.347 16 Y HA -0.020 4.813 4.550 0.471 0.000 0.294 16 Y C 2.281 178.425 175.900 0.407 0.000 1.117 16 Y CA 0.943 59.269 58.100 0.376 0.000 1.184 16 Y CB -0.135 38.512 38.460 0.311 0.000 1.047 16 Y HN 0.063 nan 8.280 nan 0.000 0.546 17 K N 0.211 120.830 120.400 0.366 0.000 2.032 17 K HA -0.150 4.453 4.320 0.471 0.000 0.209 17 K C 0.499 177.226 176.600 0.211 0.000 1.048 17 K CA 1.453 57.883 56.287 0.238 0.000 0.927 17 K CB -0.192 32.395 32.500 0.145 0.000 0.712 17 K HN 0.231 nan 8.250 nan 0.000 0.441 18 N N 1.294 120.091 118.700 0.163 0.000 2.466 18 N HA -0.043 4.980 4.740 0.471 0.000 0.251 18 N C -0.707 174.896 175.510 0.156 0.000 1.164 18 N CA 0.145 53.264 53.050 0.115 0.000 0.888 18 N CB -0.252 38.251 38.487 0.026 0.000 1.177 18 N HN 0.254 nan 8.380 nan 0.000 0.498 19 H N 1.013 120.209 119.070 0.209 0.000 3.145 19 H HA 0.098 4.937 4.556 0.471 0.000 0.263 19 H C 1.489 176.948 175.328 0.219 0.000 1.057 19 H CA 0.233 56.440 56.048 0.265 0.000 1.477 19 H CB 0.610 30.575 29.762 0.339 0.000 1.529 19 H HN 0.238 nan 8.280 nan 0.000 0.508 20 K N 2.502 122.989 120.400 0.145 0.000 2.001 20 K HA -0.112 4.490 4.320 0.471 0.000 0.208 20 K C 1.828 178.557 176.600 0.216 0.000 1.048 20 K CA 1.662 58.036 56.287 0.144 0.000 0.932 20 K CB -0.906 nan 32.500 nan 0.000 0.715 20 K HN 0.753 nan 8.250 nan 0.000 0.437 21 T N -2.406 112.285 114.554 0.228 0.000 3.244 21 T HA 0.111 4.744 4.350 0.471 0.000 0.254 21 T C 0.242 175.126 174.700 0.308 0.000 1.024 21 T CA -0.262 61.962 62.100 0.207 0.000 0.920 21 T CB -0.608 68.314 68.868 0.090 0.000 1.042 21 T HN 0.536 nan 8.240 nan 0.000 0.572 22 H N 0.729 119.971 119.070 0.286 0.000 2.680 22 H HA 0.457 5.295 4.556 0.471 0.000 0.260 22 H C -0.033 175.341 175.328 0.076 0.000 1.328 22 H CA -0.115 55.980 56.048 0.080 0.000 1.269 22 H CB -0.281 29.407 29.762 -0.122 0.000 1.446 22 H HN 0.735 nan 8.280 nan 0.000 0.527 23 H N 0.759 119.709 119.070 -0.200 0.000 2.858 23 H HA 0.428 5.266 4.556 0.471 0.000 0.318 23 H C 1.137 176.215 175.328 -0.415 0.000 1.419 23 H CA 0.168 56.033 56.048 -0.306 0.000 1.373 23 H CB 0.022 nan 29.762 nan 0.000 1.915 23 H HN 0.622 nan 8.280 nan 0.000 0.704 24 E N -0.392 119.643 120.200 -0.275 0.000 2.267 24 E HA -0.059 4.573 4.350 0.471 0.000 0.197 24 E C 2.425 178.935 176.600 -0.151 0.000 0.998 24 E CA 1.943 58.218 56.400 -0.209 0.000 0.830 24 E CB -1.103 nan 29.700 nan 0.000 0.751 24 E HN 1.012 nan 8.360 nan 0.000 0.491 25 G N 0.170 108.890 108.800 -0.133 0.000 2.394 25 G HA2 0.198 4.441 3.960 0.471 0.000 0.214 25 G HA3 0.198 4.441 3.960 0.471 0.000 0.214 25 G C 1.066 175.919 174.900 -0.078 0.000 1.176 25 G CA 1.128 46.179 45.100 -0.083 0.000 0.786 25 G HN 0.833 nan 8.290 nan 0.000 0.533 26 D N -0.674 119.659 120.400 -0.111 0.000 2.466 26 D HA 0.578 5.500 4.640 0.471 0.000 0.262 26 D C 1.208 177.509 176.300 0.001 0.000 1.177 26 D CA 0.247 54.217 54.000 -0.049 0.000 1.035 26 D CB 0.600 nan 40.800 nan 0.000 1.105 26 D HN 0.028 nan 8.370 nan 0.000 0.551 27 S N -1.838 113.847 115.700 -0.025 0.000 2.503 27 S HA 0.354 5.107 4.470 0.471 0.000 0.217 27 S C 0.924 175.476 174.600 -0.080 0.000 0.999 27 S CA 0.672 58.843 58.200 -0.048 0.000 0.914 27 S CB 0.191 63.343 63.200 -0.079 0.000 0.782 27 S HN 0.889 nan 8.310 nan 0.000 0.520 28 G N 1.161 109.924 108.800 -0.061 0.000 2.530 28 G HA2 0.586 4.828 3.960 0.471 0.000 0.316 28 G HA3 0.586 4.828 3.960 0.471 0.000 0.316 28 G C -1.430 173.455 174.900 -0.026 0.000 1.298 28 G CA -0.526 44.523 45.100 -0.085 0.000 0.948 28 G HN 0.239 nan 8.290 nan 0.000 0.486 29 L N 2.333 123.494 121.223 -0.104 0.000 2.264 29 L HA 0.425 5.048 4.340 0.471 0.000 0.287 29 L C -0.465 176.286 176.870 -0.199 0.000 1.039 29 L CA -0.847 53.853 54.840 -0.234 0.000 0.829 29 L CB 0.732 42.540 42.059 -0.418 0.000 1.211 29 L HN 0.343 nan 8.230 nan 0.000 0.427 30 D N 5.382 125.694 120.400 -0.147 0.000 2.488 30 D HA 0.173 5.095 4.640 0.471 0.000 0.238 30 D C -0.332 175.819 176.300 -0.248 0.000 1.138 30 D CA 0.695 54.602 54.000 -0.155 0.000 0.873 30 D CB 0.972 41.681 40.800 -0.151 0.000 1.183 30 D HN 0.471 nan 8.370 nan 0.000 0.458 31 L N 2.023 123.115 121.223 -0.218 0.000 2.346 31 L HA 0.418 5.040 4.340 0.471 0.000 0.276 31 L C -0.072 176.672 176.870 -0.211 0.000 1.006 31 L CA -0.944 53.809 54.840 -0.145 0.000 0.817 31 L CB 0.969 43.063 42.059 0.059 0.000 1.272 31 L HN 0.167 nan 8.230 nan 0.000 0.421 32 F N 2.666 122.642 119.950 0.044 0.000 2.410 32 F HA 0.302 5.112 4.527 0.471 0.000 0.348 32 F C 0.777 176.618 175.800 0.067 0.000 1.106 32 F CA -0.814 57.183 58.000 -0.006 0.000 1.163 32 F CB 0.875 39.816 39.000 -0.099 0.000 1.129 32 F HN 0.188 nan 8.300 nan 0.000 0.516 33 I N 3.191 123.904 120.570 0.239 0.000 2.872 33 I HA -0.090 4.363 4.170 0.471 0.000 0.291 33 I C 0.870 177.098 176.117 0.185 0.000 1.216 33 I CA 0.388 61.797 61.300 0.181 0.000 1.424 33 I CB 0.528 38.611 38.000 0.138 0.000 1.351 33 I HN 0.461 nan 8.210 nan 0.000 0.592 34 V N 3.633 123.632 119.914 0.143 0.000 3.398 34 V HA 0.261 4.664 4.120 0.471 0.000 0.298 34 V C 0.361 176.502 176.094 0.079 0.000 1.496 34 V CA 0.800 63.176 62.300 0.127 0.000 1.044 34 V CB 0.468 32.384 31.823 0.156 0.000 0.880 34 V HN 0.926 nan 8.190 nan 0.000 0.443 35 K N -0.144 120.299 120.400 0.071 0.000 2.712 35 K HA 0.454 5.057 4.320 0.471 0.000 0.274 35 K C -1.083 175.550 176.600 0.056 0.000 1.025 35 K CA -0.617 55.702 56.287 0.052 0.000 0.904 35 K CB 0.122 nan 32.500 nan 0.000 1.392 35 K HN -0.009 nan 8.250 nan 0.000 0.392 36 D N 1.252 121.679 120.400 0.045 0.000 2.478 36 D HA 0.370 5.292 4.640 0.471 0.000 0.234 36 D C 0.153 176.492 176.300 0.065 0.000 1.154 36 D CA 0.939 54.971 54.000 0.053 0.000 0.874 36 D CB 0.962 41.786 40.800 0.040 0.000 1.198 36 D HN 0.605 nan 8.370 nan 0.000 0.455 37 E N -0.273 119.975 120.200 0.080 0.000 2.390 37 E HA 0.446 5.078 4.350 0.471 0.000 0.280 37 E C -1.809 174.837 176.600 0.076 0.000 0.992 37 E CA -0.760 55.685 56.400 0.075 0.000 0.790 37 E CB 1.504 31.244 29.700 0.066 0.000 1.248 37 E HN 0.107 nan 8.360 nan 0.000 0.447 38 V N 3.389 123.326 119.914 0.040 0.000 2.513 38 V HA 0.470 4.873 4.120 0.471 0.000 0.299 38 V C -0.385 175.686 176.094 -0.038 0.000 1.035 38 V CA -0.741 61.519 62.300 -0.067 0.000 0.889 38 V CB 1.309 33.080 31.823 -0.087 0.000 0.988 38 V HN 0.511 nan 8.190 nan 0.000 0.440 39 L N 3.681 124.874 121.223 -0.049 0.000 2.305 39 L HA 0.601 5.223 4.340 0.471 0.000 0.284 39 L C 0.534 177.383 176.870 -0.036 0.000 1.013 39 L CA -0.780 54.049 54.840 -0.019 0.000 0.819 39 L CB 1.126 43.189 42.059 0.007 0.000 1.227 39 L HN 0.762 nan 8.230 nan 0.000 0.417 40 K N 4.201 124.584 120.400 -0.029 0.000 2.448 40 K HA 0.320 4.923 4.320 0.471 0.000 0.278 40 K C -2.432 174.153 176.600 -0.026 0.000 1.009 40 K CA -1.280 54.991 56.287 -0.027 0.000 0.995 40 K CB -0.950 nan 32.500 nan 0.000 0.917 40 K HN 0.404 nan 8.250 nan 0.000 0.481 41 P HA -0.004 nan 4.420 nan 0.000 0.267 41 P C -0.354 176.932 177.300 -0.025 0.000 1.195 41 P CA -0.019 63.069 63.100 -0.019 0.000 0.773 41 P CB 0.239 31.933 31.700 -0.011 0.000 0.837 42 K N -1.184 119.197 120.400 -0.031 0.000 3.419 42 K HA -0.074 4.528 4.320 0.471 0.000 0.272 42 K C 0.331 176.908 176.600 -0.038 0.000 0.973 42 K CA 1.235 57.502 56.287 -0.034 0.000 0.749 42 K CB -2.711 29.774 32.500 -0.025 0.000 1.403 42 K HN 1.017 nan 8.250 nan 0.000 0.456 43 S N -2.439 113.231 115.700 -0.051 0.000 2.588 43 S HA 0.741 5.493 4.470 0.471 0.000 0.269 43 S C -0.431 174.113 174.600 -0.094 0.000 1.157 43 S CA -0.161 58.004 58.200 -0.058 0.000 0.824 43 S CB 2.455 65.629 63.200 -0.043 0.000 1.126 43 S HN 0.965 nan 8.310 nan 0.000 0.464 44 T N 0.862 115.342 114.554 -0.124 0.000 2.833 44 T HA 0.628 5.261 4.350 0.471 0.000 0.297 44 T C -0.744 173.758 174.700 -0.331 0.000 1.015 44 T CA -0.260 61.703 62.100 -0.229 0.000 0.963 44 T CB 0.758 69.468 68.868 -0.264 0.000 0.955 44 T HN 0.714 nan 8.240 nan 0.000 0.449 45 T N 5.279 119.652 114.554 -0.300 0.000 2.799 45 T HA 0.511 5.143 4.350 0.471 0.000 0.286 45 T C -0.399 174.081 174.700 -0.368 0.000 0.973 45 T CA -0.339 61.630 62.100 -0.217 0.000 1.035 45 T CB 0.244 69.066 68.868 -0.077 0.000 0.932 45 T HN 0.526 nan 8.240 nan 0.000 0.469 46 F N 2.160 122.116 119.950 0.010 0.000 2.424 46 F HA 0.429 5.238 4.527 0.470 0.000 0.356 46 F C 0.280 176.096 175.800 0.026 0.000 1.110 46 F CA -0.799 57.210 58.000 0.014 0.000 1.161 46 F CB 0.581 39.590 39.000 0.013 0.000 1.115 46 F HN 0.161 nan 8.300 nan 0.000 0.507 47 V N 3.347 123.348 119.914 0.145 0.000 2.417 47 V HA 0.361 4.763 4.120 0.471 0.000 0.291 47 V C -0.477 175.693 176.094 0.126 0.000 1.024 47 V CA -1.081 61.286 62.300 0.111 0.000 0.861 47 V CB 1.499 33.365 31.823 0.072 0.000 0.985 47 V HN 0.563 nan 8.190 nan 0.000 0.436 48 K N 5.345 125.817 120.400 0.120 0.000 2.183 48 K HA 0.585 5.187 4.320 0.471 0.000 0.274 48 K C 0.347 177.016 176.600 0.115 0.000 1.009 48 K CA -0.527 55.830 56.287 0.116 0.000 0.888 48 K CB 1.741 34.301 32.500 0.101 0.000 1.078 48 K HN 0.637 nan 8.250 nan 0.000 0.459 49 L N 1.097 122.393 121.223 0.121 0.000 2.607 49 L HA 0.265 4.888 4.340 0.471 0.000 0.228 49 L C 1.440 178.393 176.870 0.140 0.000 1.123 49 L CA 0.444 55.369 54.840 0.142 0.000 0.890 49 L CB 0.049 42.194 42.059 0.144 0.000 1.103 49 L HN 1.147 nan 8.230 nan 0.000 0.468 50 G N 1.763 110.624 108.800 0.101 0.000 2.176 50 G HA2 -0.261 3.981 3.960 0.471 0.000 0.252 50 G HA3 -0.261 3.981 3.960 0.471 0.000 0.252 50 G C 0.078 175.000 174.900 0.036 0.000 1.024 50 G CA 0.446 45.593 45.100 0.078 0.000 0.755 50 G HN 0.272 nan 8.290 nan 0.000 0.507 51 I N -6.096 114.483 120.570 0.016 0.000 3.095 51 I HA 1.113 5.566 4.170 0.471 0.000 0.310 51 I C -0.221 175.895 176.117 -0.002 0.000 1.196 51 I CA -0.560 60.710 61.300 -0.050 0.000 0.985 51 I CB 1.114 39.009 38.000 -0.175 0.000 1.250 51 I HN 1.337 nan 8.210 nan 0.000 0.446 52 K N 0.722 121.110 120.400 -0.020 0.000 2.433 52 K HA 1.065 5.667 4.320 0.471 0.000 0.252 52 K C -0.287 176.324 176.600 0.019 0.000 1.015 52 K CA -0.597 55.695 56.287 0.009 0.000 0.860 52 K CB 1.590 34.066 32.500 -0.039 0.000 1.359 52 K HN 2.782 nan 8.250 nan 0.000 0.452 53 A N -1.058 121.810 122.820 0.078 0.000 2.585 53 A HA 0.767 5.369 4.320 0.471 0.000 0.299 53 A C -1.042 176.639 177.584 0.162 0.000 1.047 53 A CA 0.155 52.243 52.037 0.084 0.000 0.723 53 A CB -0.118 18.915 19.000 0.054 0.000 1.275 53 A HN 2.422 nan 8.150 nan 0.000 0.408 54 I N -0.178 120.423 120.570 0.052 0.000 2.689 54 I HA 0.993 5.446 4.170 0.471 0.000 0.299 54 I C 0.204 176.271 176.117 -0.082 0.000 1.059 54 I CA -0.598 60.746 61.300 0.074 0.000 1.055 54 I CB 1.084 39.125 38.000 0.069 0.000 1.243 54 I HN 2.198 nan 8.210 nan 0.000 0.425 55 A N 4.219 126.989 122.820 -0.083 0.000 2.355 55 A HA 1.005 5.608 4.320 0.471 0.000 0.324 55 A C -0.860 176.732 177.584 0.014 0.000 1.117 55 A CA -0.578 51.372 52.037 -0.145 0.000 0.785 55 A CB 1.072 19.874 19.000 -0.330 0.000 1.254 55 A HN 1.452 nan 8.150 nan 0.000 0.453 56 L N 0.228 121.470 121.223 0.031 0.000 2.408 56 L HA 0.870 5.493 4.340 0.471 0.000 0.268 56 L C 0.084 176.992 176.870 0.064 0.000 0.986 56 L CA -0.578 54.289 54.840 0.045 0.000 0.820 56 L CB 1.522 43.586 42.059 0.008 0.000 1.303 56 L HN 0.926 nan 8.230 nan 0.000 0.411 57 Q N -0.060 119.777 119.800 0.063 0.000 2.501 57 Q HA 0.655 5.278 4.340 0.471 0.000 0.288 57 Q C -0.633 175.399 176.000 0.054 0.000 1.051 57 Q CA -0.285 55.557 55.803 0.065 0.000 0.788 57 Q CB 1.068 nan 28.738 nan 0.000 1.469 57 Q HN 0.828 nan 8.270 nan 0.000 0.416 58 Y N 0.314 120.645 120.300 0.051 0.000 2.745 58 Y HA 0.507 5.339 4.550 0.471 0.000 0.335 58 Y C 1.003 176.936 175.900 0.054 0.000 1.212 58 Y CA -0.027 58.100 58.100 0.045 0.000 1.535 58 Y CB -1.691 nan 38.460 nan 0.000 1.220 58 Y HN 1.376 nan 8.280 nan 0.000 0.531 59 K N 2.968 123.399 120.400 0.053 0.000 2.382 59 K HA 0.538 5.141 4.320 0.471 0.000 0.275 59 K C 0.349 176.990 176.600 0.069 0.000 1.009 59 K CA 0.277 56.604 56.287 0.068 0.000 0.970 59 K CB -0.049 nan 32.500 nan 0.000 0.934 59 K HN 1.536 nan 8.250 nan 0.000 0.479 60 S N 0.640 116.399 115.700 0.099 0.000 2.709 60 S HA 0.579 5.332 4.470 0.471 0.000 0.302 60 S C -0.562 174.100 174.600 0.103 0.000 1.127 60 S CA -1.117 57.138 58.200 0.092 0.000 0.905 60 S CB 1.127 64.384 63.200 0.096 0.000 1.151 60 S HN 0.644 nan 8.310 nan 0.000 0.510 61 N N 1.335 120.071 118.700 0.059 0.000 2.514 61 N HA 0.532 5.554 4.740 0.471 0.000 0.277 61 N C -1.052 174.522 175.510 0.107 0.000 1.126 61 N CA -0.173 52.879 53.050 0.003 0.000 0.978 61 N CB 0.174 38.652 38.487 -0.015 0.000 1.106 61 N HN 0.703 nan 8.380 nan 0.000 0.461 62 Y N -0.504 119.844 120.300 0.079 0.000 2.581 62 Y HA 0.477 5.290 4.550 0.440 0.000 0.345 62 Y C -1.276 174.744 175.900 0.201 0.000 1.036 62 Y CA -1.476 56.694 58.100 0.117 0.000 1.042 62 Y CB 0.565 39.075 38.460 0.085 0.000 1.289 62 Y HN 0.492 nan 8.280 nan 0.000 0.471 63 Y N 2.722 123.193 120.300 0.285 0.000 2.316 63 Y HA 0.513 5.391 4.550 0.546 0.000 0.331 63 Y C -1.515 174.576 175.900 0.317 0.000 1.083 63 Y CA -0.571 57.643 58.100 0.189 0.000 1.206 63 Y CB 0.677 39.202 38.460 0.107 0.000 1.195 63 Y HN 0.774 nan 8.280 nan 0.000 0.497 64 Y N 4.415 124.438 120.300 -0.463 0.000 2.482 64 Y HA 0.600 5.121 4.550 -0.048 0.000 0.334 64 Y C -0.812 174.802 175.900 -0.477 0.000 1.091 64 Y CA -0.177 57.719 58.100 -0.341 0.000 1.027 64 Y CB 1.167 39.601 38.460 -0.043 0.000 1.306 64 Y HN 0.742 nan 8.280 nan 0.000 0.446 81 I N 0.668 121.242 120.570 0.007 0.000 2.418 81 I HA 0.725 5.178 4.170 0.471 0.000 0.287 81 I C 0.455 176.581 176.117 0.015 0.000 1.008 81 I CA -0.587 60.719 61.300 0.010 0.000 1.104 81 I CB 1.220 39.217 38.000 -0.005 0.000 1.264 81 I HN 0.964 nan 8.210 nan 0.000 0.438 82 V N 4.307 124.239 119.914 0.030 0.000 2.617 82 V HA 0.715 5.118 4.120 0.471 0.000 0.298 82 V C 0.545 176.666 176.094 0.045 0.000 1.048 82 V CA -0.309 62.014 62.300 0.037 0.000 0.964 82 V CB 1.053 nan 31.823 nan 0.000 1.004 82 V HN 0.791 nan 8.190 nan 0.000 0.466 83 N N 1.319 120.048 118.700 0.049 0.000 2.340 83 N HA 0.558 5.581 4.740 0.471 0.000 0.236 83 N C 0.217 175.782 175.510 0.093 0.000 1.296 83 N CA 0.709 53.800 53.050 0.070 0.000 0.896 83 N CB 1.078 39.609 38.487 0.073 0.000 1.127 83 N HN 1.400 nan 8.380 nan 0.000 0.442 84 T N -1.037 113.602 114.554 0.142 0.000 2.889 84 T HA 0.494 5.127 4.350 0.471 0.000 0.315 84 T C -0.555 174.329 174.700 0.308 0.000 1.291 84 T CA -0.357 61.847 62.100 0.174 0.000 1.028 84 T CB 0.597 69.562 68.868 0.161 0.000 1.235 84 T HN 0.672 nan 8.240 nan 0.000 0.491 85 S N 2.245 118.105 115.700 0.267 0.000 2.573 85 S HA 0.590 5.343 4.470 0.471 0.000 0.277 85 S C -0.453 174.513 174.600 0.610 0.000 1.346 85 S CA -0.136 58.275 58.200 0.352 0.000 1.034 85 S CB -0.240 63.116 63.200 0.260 0.000 0.879 85 S HN 0.556 nan 8.310 nan 0.000 0.528 86 F N -0.619 119.485 119.950 0.257 0.000 2.950 86 F HA 0.823 5.631 4.527 0.470 0.000 0.327 86 F C -1.600 174.170 175.800 -0.051 0.000 1.197 86 F CA -1.532 56.534 58.000 0.110 0.000 0.954 86 F CB 0.779 39.826 39.000 0.078 0.000 1.442 86 F HN 0.296 nan 8.300 nan 0.000 0.509 87 L N 1.631 122.848 121.223 -0.010 0.000 2.381 87 L HA 0.587 5.210 4.340 0.471 0.000 0.268 87 L C -1.524 175.414 176.870 0.112 0.000 0.997 87 L CA -1.033 53.761 54.840 -0.077 0.000 0.818 87 L CB 2.185 44.209 42.059 -0.059 0.000 1.310 87 L HN 0.658 nan 8.230 nan 0.000 0.416 88 L N 2.548 123.804 121.223 0.055 0.000 2.264 88 L HA 0.533 5.155 4.340 0.471 0.000 0.287 88 L C -0.976 175.989 176.870 0.159 0.000 1.039 88 L CA 0.245 55.156 54.840 0.117 0.000 0.829 88 L CB 0.291 42.366 42.059 0.028 0.000 1.211 88 L HN 0.199 nan 8.230 nan 0.000 0.427 89 F N 5.867 125.785 119.950 -0.053 0.000 2.403 89 F HA 0.635 5.444 4.527 0.469 0.000 0.326 89 F C -1.789 173.986 175.800 -0.042 0.000 1.081 89 F CA -2.355 55.613 58.000 -0.054 0.000 1.041 89 F CB 0.526 39.496 39.000 -0.049 0.000 1.234 89 F HN 0.418 nan 8.300 nan 0.000 0.503 90 P HA 0.211 nan 4.420 nan 0.000 0.274 90 P C -0.712 176.651 177.300 0.105 0.000 1.237 90 P CA -0.379 62.760 63.100 0.065 0.000 0.793 90 P CB 0.595 32.296 31.700 0.003 0.000 0.977 91 R N 0.410 120.942 120.500 0.054 0.000 2.500 91 R HA 0.260 4.882 4.340 0.471 0.000 0.275 91 R C 1.596 177.917 176.300 0.035 0.000 1.051 91 R CA -0.298 55.827 56.100 0.042 0.000 1.088 91 R CB 0.201 30.510 30.300 0.015 0.000 1.063 91 R HN 0.437 nan 8.270 nan 0.000 0.511 92 S N 0.507 116.226 115.700 0.032 0.000 2.392 92 S HA -0.208 4.544 4.470 0.471 0.000 0.232 92 S C 1.838 176.446 174.600 0.013 0.000 1.041 92 S CA 2.062 60.276 58.200 0.024 0.000 1.026 92 S CB -0.174 63.038 63.200 0.019 0.000 0.845 92 S HN 0.806 nan 8.310 nan 0.000 0.465 93 S N 1.154 116.861 115.700 0.013 0.000 2.453 93 S HA 0.111 4.864 4.470 0.471 0.000 0.231 93 S C 1.641 176.245 174.600 0.007 0.000 1.005 93 S CA 0.298 58.506 58.200 0.013 0.000 0.949 93 S CB -0.604 62.607 63.200 0.018 0.000 0.774 93 S HN 0.518 nan 8.310 nan 0.000 0.510 94 I N 2.833 123.402 120.570 -0.002 0.000 2.502 94 I HA -0.215 4.238 4.170 0.471 0.000 0.258 94 I C 2.291 178.380 176.117 -0.047 0.000 1.172 94 I CA 1.474 62.759 61.300 -0.026 0.000 1.430 94 I CB -0.249 37.733 38.000 -0.031 0.000 1.086 94 I HN 0.578 nan 8.210 nan 0.000 0.440 95 S N -0.968 114.715 115.700 -0.029 0.000 2.489 95 S HA -0.077 4.675 4.470 0.471 0.000 0.228 95 S C 1.685 176.268 174.600 -0.029 0.000 0.995 95 S CA 0.278 58.458 58.200 -0.033 0.000 0.934 95 S CB -0.163 63.026 63.200 -0.019 0.000 0.771 95 S HN 0.198 nan 8.310 nan 0.000 0.522 96 K N 2.284 122.676 120.400 -0.015 0.000 2.665 96 K HA 0.246 4.848 4.320 0.471 0.000 0.214 96 K C 0.510 177.106 176.600 -0.007 0.000 1.032 96 K CA 0.515 56.803 56.287 0.001 0.000 1.198 96 K CB -0.762 31.752 32.500 0.023 0.000 0.941 96 K HN 0.849 nan 8.250 nan 0.000 0.491 97 T N -3.351 111.156 114.554 -0.078 0.000 2.841 97 T HA 0.459 5.091 4.350 0.471 0.000 0.296 97 T C -2.663 171.895 174.700 -0.236 0.000 1.166 97 T CA -1.375 60.596 62.100 -0.215 0.000 1.007 97 T CB 2.243 70.909 68.868 -0.338 0.000 1.253 97 T HN -0.043 nan 8.240 nan 0.000 0.511 98 P HA 0.328 nan 4.420 nan 0.000 0.261 98 P C -0.060 177.081 177.300 -0.265 0.000 1.352 98 P CA -0.258 62.694 63.100 -0.246 0.000 0.891 98 P CB 0.061 31.638 31.700 -0.205 0.000 1.383 99 L N 1.047 122.071 121.223 -0.332 0.000 2.326 99 L HA 0.377 4.999 4.340 0.471 0.000 0.278 99 L C 0.784 177.559 176.870 -0.158 0.000 1.092 99 L CA -0.279 54.417 54.840 -0.241 0.000 0.810 99 L CB 0.605 42.512 42.059 -0.253 0.000 1.153 99 L HN -0.126 nan 8.230 nan 0.000 0.439 100 R N 2.727 123.149 120.500 -0.130 0.000 2.744 100 R HA 0.473 5.095 4.340 0.471 0.000 0.279 100 R C -1.133 175.105 176.300 -0.103 0.000 0.977 100 R CA -1.140 54.896 56.100 -0.105 0.000 0.906 100 R CB 2.299 32.541 30.300 -0.097 0.000 1.197 100 R HN 0.357 nan 8.270 nan 0.000 0.463 101 L N 2.181 123.348 121.223 -0.093 0.000 2.315 101 L HA 0.236 4.859 4.340 0.471 0.000 0.283 101 L C 1.312 178.122 176.870 -0.100 0.000 1.089 101 L CA 0.402 55.185 54.840 -0.095 0.000 0.833 101 L CB 1.211 43.217 42.059 -0.088 0.000 1.170 101 L HN 0.910 nan 8.230 nan 0.000 0.442 102 A N 4.174 126.930 122.820 -0.107 0.000 1.883 102 A HA -0.238 4.365 4.320 0.471 0.000 0.217 102 A C 1.481 179.019 177.584 -0.078 0.000 1.186 102 A CA 2.035 54.013 52.037 -0.099 0.000 0.624 102 A CB -0.896 18.030 19.000 -0.124 0.000 0.822 102 A HN 0.968 nan 8.150 nan 0.000 0.444 103 N N -1.837 116.819 118.700 -0.073 0.000 2.313 103 N HA 0.206 5.228 4.740 0.471 0.000 0.207 103 N C 0.546 175.998 175.510 -0.097 0.000 1.141 103 N CA 0.706 53.714 53.050 -0.069 0.000 0.830 103 N CB 0.322 38.777 38.487 -0.053 0.000 1.008 103 N HN 0.228 nan 8.380 nan 0.000 0.481 104 S N -0.401 115.233 115.700 -0.111 0.000 2.557 104 S HA -0.204 4.548 4.470 0.471 0.000 0.240 104 S C 0.013 174.488 174.600 -0.209 0.000 1.210 104 S CA 1.310 59.422 58.200 -0.146 0.000 2.526 104 S CB -0.904 62.212 63.200 -0.140 0.000 1.373 104 S HN 0.479 nan 8.310 nan 0.000 0.497 105 I N 1.805 122.240 120.570 -0.226 0.000 2.512 105 I HA 0.483 4.936 4.170 0.471 0.000 0.287 105 I C 0.628 176.630 176.117 -0.192 0.000 1.069 105 I CA -0.165 60.957 61.300 -0.297 0.000 1.056 105 I CB 0.891 38.610 38.000 -0.468 0.000 1.229 105 I HN 0.469 nan 8.210 nan 0.000 0.429 106 G N 5.605 114.315 108.800 -0.150 0.000 2.442 106 G HA2 0.405 4.648 3.960 0.471 0.000 0.249 106 G HA3 0.405 4.648 3.960 0.471 0.000 0.249 106 G C -0.824 173.978 174.900 -0.162 0.000 1.263 106 G CA -0.198 44.821 45.100 -0.135 0.000 0.846 106 G HN 0.480 nan 8.290 nan 0.000 0.555 107 L N 2.903 124.029 121.223 -0.162 0.000 2.325 107 L HA 0.707 5.330 4.340 0.471 0.000 0.281 107 L C -0.701 176.031 176.870 -0.231 0.000 1.004 107 L CA -0.721 54.028 54.840 -0.151 0.000 0.823 107 L CB 1.420 43.451 42.059 -0.046 0.000 1.236 107 L HN 0.413 nan 8.230 nan 0.000 0.415 108 I N 4.701 125.058 120.570 -0.355 0.000 2.389 108 I HA 0.364 4.817 4.170 0.471 0.000 0.288 108 I C -0.209 175.731 176.117 -0.296 0.000 0.999 108 I CA -0.478 60.533 61.300 -0.482 0.000 1.129 108 I CB 1.598 39.041 38.000 -0.929 0.000 1.288 108 I HN 0.593 nan 8.210 nan 0.000 0.444 109 D N 3.869 124.192 120.400 -0.128 0.000 2.348 109 D HA 0.287 5.209 4.640 0.471 0.000 0.249 109 D C 0.977 177.331 176.300 0.091 0.000 1.110 109 D CA -0.043 53.957 54.000 0.000 0.000 0.967 109 D CB 2.079 42.878 40.800 -0.001 0.000 1.139 109 D HN 0.640 nan 8.370 nan 0.000 0.466 110 A N 1.947 124.832 122.820 0.109 0.000 1.948 110 A HA -0.111 4.491 4.320 0.471 0.000 0.220 110 A C 1.725 179.394 177.584 0.141 0.000 1.177 110 A CA 1.935 54.059 52.037 0.144 0.000 0.636 110 A CB -0.594 18.463 19.000 0.095 0.000 0.815 110 A HN 0.603 nan 8.150 nan 0.000 0.449 111 G N -2.684 106.187 108.800 0.118 0.000 3.262 111 G HA2 0.279 4.522 3.960 0.471 0.000 0.228 111 G HA3 0.279 4.522 3.960 0.471 0.000 0.228 111 G C 0.104 175.098 174.900 0.158 0.000 1.197 111 G CA -0.258 44.909 45.100 0.111 0.000 0.819 111 G HN 0.377 nan 8.290 nan 0.000 0.531 112 Y N 1.456 121.782 120.300 0.044 0.000 2.359 112 Y HA 0.430 5.261 4.550 0.469 0.000 0.330 112 Y C 0.998 176.933 175.900 0.059 0.000 1.143 112 Y CA -0.893 57.227 58.100 0.035 0.000 1.318 112 Y CB 0.792 39.259 38.460 0.011 0.000 1.234 112 Y HN 0.049 nan 8.280 nan 0.000 0.522 113 R N 3.889 124.113 120.500 -0.461 0.000 2.548 113 R HA 0.246 4.869 4.340 0.471 0.000 0.449 113 R C 0.110 176.116 176.300 -0.489 0.000 0.928 113 R CA 0.141 56.045 56.100 -0.326 0.000 1.107 113 R CB 0.583 30.794 30.300 -0.149 0.000 1.557 113 R HN 0.818 nan 8.270 nan 0.000 0.584 114 G N 0.509 108.662 108.800 -1.078 0.000 2.642 114 G HA2 0.220 4.462 3.960 0.471 0.000 0.291 114 G HA3 0.220 4.462 3.960 0.471 0.000 0.291 114 G C -0.825 173.859 174.900 -0.360 0.000 1.345 114 G CA -0.370 44.300 45.100 -0.718 0.000 1.043 114 G HN 0.088 nan 8.290 nan 0.000 0.528 115 E N -0.234 119.933 120.200 -0.054 0.000 2.316 115 E HA 0.128 4.760 4.350 0.471 0.000 0.275 115 E C -0.053 176.694 176.600 0.246 0.000 1.029 115 E CA -0.730 55.720 56.400 0.083 0.000 0.871 115 E CB 0.488 30.227 29.700 0.067 0.000 1.022 115 E HN 0.034 nan 8.360 nan 0.000 0.418 116 I N 5.862 126.565 120.570 0.220 0.000 2.587 116 I HA 0.039 4.491 4.170 0.471 0.000 0.284 116 I C 0.323 176.534 176.117 0.158 0.000 1.134 116 I CA 0.444 61.872 61.300 0.213 0.000 1.410 116 I CB -0.521 37.583 38.000 0.174 0.000 1.392 116 I HN 0.483 nan 8.210 nan 0.000 0.545 117 I N 5.101 125.754 120.570 0.139 0.000 2.646 117 I HA 0.616 5.069 4.170 0.471 0.000 0.299 117 I C 0.012 176.198 176.117 0.116 0.000 1.036 117 I CA -0.646 60.736 61.300 0.136 0.000 1.074 117 I CB 2.120 40.213 38.000 0.155 0.000 1.258 117 I HN 0.618 nan 8.210 nan 0.000 0.430 118 A N 4.301 127.190 122.820 0.115 0.000 2.323 118 A HA 0.791 5.393 4.320 0.471 0.000 0.305 118 A C -0.194 177.405 177.584 0.025 0.000 1.275 118 A CA -0.611 51.464 52.037 0.063 0.000 0.804 118 A CB 0.762 19.790 19.000 0.047 0.000 1.152 118 A HN 0.766 nan 8.150 nan 0.000 0.487 119 A N 3.628 126.441 122.820 -0.012 0.000 2.475 119 A HA 0.546 5.148 4.320 0.471 0.000 0.293 119 A C -0.210 177.246 177.584 -0.214 0.000 1.252 119 A CA 0.156 52.059 52.037 -0.222 0.000 0.920 119 A CB -0.638 18.251 19.000 -0.184 0.000 1.125 119 A HN 0.795 nan 8.150 nan 0.000 0.528 120 L N 3.238 124.326 121.223 -0.224 0.000 2.287 120 L HA 0.333 4.955 4.340 0.471 0.000 0.287 120 L C -0.681 176.079 176.870 -0.183 0.000 1.022 120 L CA -0.861 53.882 54.840 -0.160 0.000 0.814 120 L CB 1.608 43.605 42.059 -0.105 0.000 1.217 120 L HN 0.525 nan 8.230 nan 0.000 0.420 121 D N 2.176 122.481 120.400 -0.158 0.000 2.308 121 D HA 0.092 5.015 4.640 0.471 0.000 0.251 121 D C -0.227 175.995 176.300 -0.129 0.000 1.127 121 D CA -0.087 53.828 54.000 -0.140 0.000 0.876 121 D CB 1.370 42.100 40.800 -0.117 0.000 1.176 121 D HN 0.302 nan 8.370 nan 0.000 0.446 122 N N 0.324 118.957 118.700 -0.112 0.000 2.422 122 N HA 0.073 5.095 4.740 0.471 0.000 0.266 122 N C 0.403 175.859 175.510 -0.089 0.000 1.007 122 N CA -0.370 52.615 53.050 -0.108 0.000 0.941 122 N CB 0.797 39.239 38.487 -0.074 0.000 1.115 122 N HN 0.237 nan 8.380 nan 0.000 0.492 123 T N -0.493 114.003 114.554 -0.096 0.000 3.105 123 T HA 0.175 4.808 4.350 0.471 0.000 0.253 123 T C 0.663 175.330 174.700 -0.055 0.000 1.047 123 T CA -0.473 61.584 62.100 -0.073 0.000 0.944 123 T CB -0.241 68.581 68.868 -0.077 0.000 1.016 123 T HN 0.302 nan 8.240 nan 0.000 0.544 124 S N 1.062 116.731 115.700 -0.052 0.000 2.584 124 S HA 0.433 5.185 4.470 0.471 0.000 0.273 124 S C 0.923 175.514 174.600 -0.015 0.000 1.311 124 S CA 0.233 58.419 58.200 -0.025 0.000 1.034 124 S CB 0.356 63.556 63.200 -0.001 0.000 0.939 124 S HN 0.579 nan 8.310 nan 0.000 0.513 125 D N 3.418 123.814 120.400 -0.006 0.000 2.519 125 D HA 0.304 5.226 4.640 0.471 0.000 0.238 125 D C 0.337 176.639 176.300 0.004 0.000 1.192 125 D CA -0.106 53.892 54.000 -0.003 0.000 0.835 125 D CB -0.131 40.668 40.800 -0.003 0.000 0.975 125 D HN 0.576 nan 8.370 nan 0.000 0.490 126 Q N -0.824 118.982 119.800 0.010 0.000 2.565 126 Q HA 0.353 4.975 4.340 0.471 0.000 0.294 126 Q C -0.831 175.175 176.000 0.011 0.000 1.005 126 Q CA -0.714 55.098 55.803 0.015 0.000 0.771 126 Q CB 1.506 30.264 28.738 0.032 0.000 1.486 126 Q HN 0.411 nan 8.270 nan 0.000 0.422 127 E N 0.465 120.654 120.200 -0.017 0.000 2.422 127 E HA 0.101 4.733 4.350 0.471 0.000 0.260 127 E C -1.277 175.297 176.600 -0.044 0.000 1.108 127 E CA 0.441 56.794 56.400 -0.079 0.000 0.943 127 E CB 0.504 30.092 29.700 -0.187 0.000 0.961 127 E HN 0.334 nan 8.360 nan 0.000 0.443 128 Y N 1.409 121.569 120.300 -0.233 0.000 2.354 128 Y HA 0.162 4.995 4.550 0.471 0.000 0.330 128 Y C -0.987 174.777 175.900 -0.226 0.000 1.011 128 Y CA -0.729 57.270 58.100 -0.169 0.000 1.099 128 Y CB 0.986 39.401 38.460 -0.075 0.000 1.179 128 Y HN 0.507 nan 8.280 nan 0.000 0.442 129 H N 7.534 126.397 119.070 -0.345 0.000 2.652 129 H HA 0.329 5.168 4.556 0.471 0.000 0.298 129 H C -0.167 175.024 175.328 -0.229 0.000 1.076 129 H CA -0.212 55.713 56.048 -0.204 0.000 1.360 129 H CB 0.890 30.542 29.762 -0.184 0.000 1.421 129 H HN 0.718 nan 8.280 nan 0.000 0.464 130 I N 0.781 121.387 120.570 0.061 0.000 2.353 130 I HA 0.341 4.794 4.170 0.471 0.000 0.293 130 I C -0.204 175.957 176.117 0.073 0.000 0.992 130 I CA -0.959 60.401 61.300 0.100 0.000 1.268 130 I CB 1.003 39.100 38.000 0.161 0.000 1.387 130 I HN 0.018 nan 8.210 nan 0.000 0.478 131 K N 4.435 124.869 120.400 0.056 0.000 2.098 131 K HA 0.443 5.046 4.320 0.471 0.000 0.258 131 K C 0.132 176.763 176.600 0.053 0.000 0.973 131 K CA -0.632 55.677 56.287 0.038 0.000 0.898 131 K CB 1.135 33.642 32.500 0.013 0.000 1.057 131 K HN 0.767 nan 8.250 nan 0.000 0.447 132 K N 1.557 121.978 120.400 0.034 0.000 2.414 132 K HA 0.009 4.612 4.320 0.471 0.000 0.272 132 K C 0.567 177.178 176.600 0.018 0.000 0.993 132 K CA 0.249 56.554 56.287 0.030 0.000 0.964 132 K CB -0.521 31.979 32.500 -0.001 0.000 0.925 132 K HN 0.718 nan 8.250 nan 0.000 0.487 133 N N -0.386 118.336 118.700 0.037 0.000 2.936 133 N HA -0.143 4.880 4.740 0.471 0.000 0.236 133 N C -0.583 175.060 175.510 0.222 0.000 0.930 133 N CA 1.308 54.402 53.050 0.074 0.000 0.966 133 N CB -1.153 37.261 38.487 -0.121 0.000 1.090 133 N HN 0.894 nan 8.380 nan 0.000 0.592 134 D N 1.060 121.552 120.400 0.153 0.000 2.390 134 D HA 0.192 5.115 4.640 0.471 0.000 0.236 134 D C 0.656 177.038 176.300 0.138 0.000 1.189 134 D CA 0.742 54.822 54.000 0.133 0.000 0.887 134 D CB 0.494 41.362 40.800 0.114 0.000 1.198 134 D HN 0.071 nan 8.370 nan 0.000 0.444 135 K N 1.141 121.579 120.400 0.064 0.000 2.664 135 K HA 0.316 4.918 4.320 0.471 0.000 0.234 135 K C 0.013 176.615 176.600 0.002 0.000 0.980 135 K CA -0.117 56.157 56.287 -0.022 0.000 0.996 135 K CB 0.751 33.198 32.500 -0.089 0.000 1.190 135 K HN 0.186 nan 8.250 nan 0.000 0.479 136 L N 1.538 122.769 121.223 0.013 0.000 2.766 136 L HA 0.392 5.014 4.340 0.471 0.000 0.242 136 L C -0.205 176.672 176.870 0.012 0.000 1.136 136 L CA -0.350 54.501 54.840 0.018 0.000 0.933 136 L CB 1.020 43.096 42.059 0.029 0.000 1.241 136 L HN 0.175 nan 8.230 nan 0.000 0.522 137 V N 0.264 120.181 119.914 0.005 0.000 3.098 137 V HA 0.346 4.749 4.120 0.471 0.000 0.294 137 V C -1.606 174.494 176.094 0.010 0.000 1.351 137 V CA -0.560 61.754 62.300 0.023 0.000 0.999 137 V CB 2.708 34.549 31.823 0.031 0.000 1.104 137 V HN 0.344 nan 8.190 nan 0.000 0.438 138 Q N 3.627 123.451 119.800 0.041 0.000 2.418 138 Q HA 0.749 5.372 4.340 0.471 0.000 0.282 138 Q C -2.253 173.776 176.000 0.048 0.000 1.044 138 Q CA -0.949 54.860 55.803 0.010 0.000 0.813 138 Q CB 2.740 31.466 28.738 -0.020 0.000 1.428 138 Q HN 0.455 nan 8.270 nan 0.000 0.402 139 L N 2.006 123.236 121.223 0.011 0.000 2.289 139 L HA 0.703 5.326 4.340 0.471 0.000 0.285 139 L C -0.623 176.245 176.870 -0.004 0.000 1.049 139 L CA -0.419 54.465 54.840 0.074 0.000 0.804 139 L CB 1.655 43.746 42.059 0.054 0.000 1.195 139 L HN 0.628 nan 8.230 nan 0.000 0.428 140 V N 2.163 122.091 119.914 0.024 0.000 3.078 140 V HA 0.721 5.123 4.120 0.471 0.000 0.311 140 V C -0.569 175.517 176.094 -0.013 0.000 1.138 140 V CA -0.446 61.788 62.300 -0.109 0.000 1.007 140 V CB 2.459 34.011 31.823 -0.451 0.000 1.045 140 V HN 0.737 nan 8.190 nan 0.000 0.432 141 S N 2.099 117.783 115.700 -0.026 0.000 2.616 141 S HA 0.521 5.273 4.470 0.471 0.000 0.277 141 S C 0.511 175.141 174.600 0.050 0.000 1.234 141 S CA -0.347 57.894 58.200 0.067 0.000 1.028 141 S CB 0.799 64.045 63.200 0.078 0.000 0.988 141 S HN 0.671 nan 8.310 nan 0.000 0.522 142 F N 1.679 121.690 119.950 0.102 0.000 2.250 142 F HA -0.079 4.736 4.527 0.480 0.000 0.301 142 F C 2.726 178.564 175.800 0.063 0.000 1.077 142 F CA 1.639 59.693 58.000 0.089 0.000 1.348 142 F CB -0.438 38.612 39.000 0.082 0.000 1.040 142 F HN 0.734 nan 8.300 nan 0.000 0.509 143 T N -3.850 110.834 114.554 0.217 0.000 3.067 143 T HA 0.266 4.898 4.350 0.471 0.000 0.257 143 T C 1.921 176.663 174.700 0.070 0.000 1.105 143 T CA 0.583 62.761 62.100 0.129 0.000 1.104 143 T CB -0.208 68.724 68.868 0.106 0.000 0.925 143 T HN 0.414 nan 8.240 nan 0.000 0.498 144 G N 2.399 111.220 108.800 0.035 0.000 2.155 144 G HA2 -0.308 3.934 3.960 0.471 0.000 0.257 144 G HA3 -0.308 3.934 3.960 0.471 0.000 0.257 144 G C -0.077 174.816 174.900 -0.012 0.000 0.983 144 G CA 0.438 45.526 45.100 -0.020 0.000 0.676 144 G HN 1.050 nan 8.290 nan 0.000 0.528 145 E N 0.670 120.879 120.200 0.014 0.000 2.392 145 E HA 0.479 5.111 4.350 0.471 0.000 0.259 145 E C -2.356 174.249 176.600 0.009 0.000 1.108 145 E CA -1.878 54.532 56.400 0.017 0.000 0.916 145 E CB 0.720 30.440 29.700 0.034 0.000 0.989 145 E HN 0.181 nan 8.360 nan 0.000 0.432 146 P HA 0.063 nan 4.420 nan 0.000 0.270 146 P C -0.777 176.546 177.300 0.037 0.000 1.223 146 P CA 0.134 63.246 63.100 0.020 0.000 0.785 146 P CB 0.407 32.111 31.700 0.007 0.000 0.923 147 L N 0.888 122.158 121.223 0.077 0.000 2.362 147 L HA 0.448 5.071 4.340 0.471 0.000 0.275 147 L C 0.355 177.275 176.870 0.083 0.000 0.998 147 L CA -0.675 54.196 54.840 0.051 0.000 0.820 147 L CB 1.972 44.036 42.059 0.009 0.000 1.270 147 L HN 0.408 nan 8.230 nan 0.000 0.415 148 S N 1.862 117.525 115.700 -0.062 0.000 2.593 148 S HA 0.809 5.562 4.470 0.471 0.000 0.297 148 S C -0.656 173.753 174.600 -0.318 0.000 1.112 148 S CA -0.644 57.438 58.200 -0.198 0.000 1.043 148 S CB 1.800 64.788 63.200 -0.354 0.000 1.054 148 S HN 0.472 nan 8.310 nan 0.000 0.516 149 F N -0.712 118.973 119.950 -0.443 0.000 2.664 149 F HA 0.921 5.730 4.527 0.470 0.000 0.329 149 F C -0.694 174.998 175.800 -0.179 0.000 1.090 149 F CA -1.060 56.727 58.000 -0.356 0.000 0.978 149 F CB 1.486 40.343 39.000 -0.239 0.000 1.378 149 F HN 0.790 nan 8.300 nan 0.000 0.495 150 E N 1.697 121.937 120.200 0.067 0.000 2.347 150 E HA 0.437 5.070 4.350 0.471 0.000 0.285 150 E C -2.289 174.397 176.600 0.143 0.000 0.925 150 E CA -0.748 55.696 56.400 0.074 0.000 0.779 150 E CB 1.845 31.733 29.700 0.313 0.000 1.233 150 E HN 0.867 nan 8.360 nan 0.000 0.414 151 L N 3.613 124.896 121.223 0.100 0.000 2.312 151 L HA 0.738 5.361 4.340 0.471 0.000 0.281 151 L C -0.437 176.471 176.870 0.062 0.000 1.070 151 L CA -1.037 53.866 54.840 0.106 0.000 0.805 151 L CB 1.342 43.476 42.059 0.125 0.000 1.174 151 L HN 0.467 nan 8.230 nan 0.000 0.434 152 V N 1.111 121.053 119.914 0.046 0.000 3.188 152 V HA 0.476 4.879 4.120 0.471 0.000 0.305 152 V C 0.363 176.467 176.094 0.016 0.000 1.232 152 V CA -0.059 62.258 62.300 0.028 0.000 1.043 152 V CB 2.114 33.953 31.823 0.027 0.000 1.068 152 V HN 0.880 nan 8.190 nan 0.000 0.439 153 E N 0.522 120.728 120.200 0.009 0.000 2.539 153 E HA 0.676 5.308 4.350 0.471 0.000 0.215 153 E C 0.286 176.885 176.600 -0.002 0.000 0.965 153 E CA 1.190 57.593 56.400 0.004 0.000 1.019 153 E CB 0.851 30.555 29.700 0.006 0.000 1.059 153 E HN 1.205 nan 8.360 nan 0.000 0.496 154 E N 0.000 120.199 120.200 -0.002 0.000 2.725 154 E HA 0.000 4.633 4.350 0.471 0.000 0.291 154 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 154 E CB 0.000 nan 29.700 nan 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440