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 3hzh_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIDYIEPFLD AASSVLRDXL LVENIEXGKP GLKSIXXXXK GVSVIVGLAG DATA SEQUENCE SVEGSIIIDX DIETALFVAS KLNFEEYDDF DDEETKEXVA ATLTEVGNII DATA SEQUENCE AGNFVTTLHA KGFVFDITPP AFIYGENXKI SNKGSEALIV PFSLPDGKII DATA SEQUENCE EVNIAIRE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.025 0.000 0.893 2 R CA 0.000 56.138 56.100 0.064 0.000 0.921 2 R CB 0.000 30.345 30.300 0.075 0.000 0.687 3 I N 2.810 123.379 120.570 -0.002 0.000 2.671 3 I HA -0.017 4.153 4.170 -0.001 0.000 0.285 3 I C -0.757 175.416 176.117 0.093 0.000 1.148 3 I CA 0.448 61.714 61.300 -0.056 0.000 1.386 3 I CB 0.200 38.128 38.000 -0.120 0.000 1.406 3 I HN 0.497 nan 8.210 nan 0.000 0.540 4 D N 7.816 128.229 120.400 0.021 0.000 2.393 4 D HA 0.081 4.721 4.640 -0.001 0.000 0.232 4 D C 0.085 176.402 176.300 0.028 0.000 1.192 4 D CA -0.171 53.833 54.000 0.006 0.000 0.882 4 D CB 0.337 41.115 40.800 -0.038 0.000 1.038 4 D HN 0.595 nan 8.370 nan 0.000 0.499 5 Y N 0.642 120.956 120.300 0.023 0.000 2.462 5 Y HA 0.257 4.806 4.550 -0.001 0.000 0.253 5 Y C 1.426 177.471 175.900 0.241 0.000 1.095 5 Y CA -0.393 57.799 58.100 0.153 0.000 1.283 5 Y CB -0.142 38.472 38.460 0.257 0.000 1.138 5 Y HN 0.142 nan 8.280 nan 0.000 0.522 6 I N 1.906 122.096 120.570 -0.633 0.000 2.118 6 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 6 I C 2.471 178.590 176.117 0.004 0.000 1.070 6 I CA 2.247 63.341 61.300 -0.342 0.000 1.327 6 I CB -1.068 36.712 38.000 -0.365 0.000 1.034 6 I HN 0.480 nan 8.210 nan 0.000 0.405 7 E N 0.760 120.952 120.200 -0.013 0.000 2.047 7 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 7 E C -0.518 176.141 176.600 0.098 0.000 0.987 7 E CA 1.204 57.622 56.400 0.031 0.000 0.799 7 E CB -0.585 29.112 29.700 -0.004 0.000 0.752 7 E HN 0.265 nan 8.360 nan 0.000 0.449 8 P HA -0.154 nan 4.420 nan 0.000 0.215 8 P C 1.003 178.551 177.300 0.413 0.000 1.153 8 P CA 1.063 64.293 63.100 0.216 0.000 0.853 8 P CB -0.141 31.653 31.700 0.156 0.000 0.788 9 F N 0.198 120.360 119.950 0.353 0.000 2.075 9 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 9 F C 1.959 177.794 175.800 0.058 0.000 1.113 9 F CA 1.517 59.559 58.000 0.071 0.000 1.218 9 F CB -1.077 37.834 39.000 -0.148 0.000 0.984 9 F HN -0.258 nan 8.300 nan 0.000 0.472 10 L N -0.054 121.147 121.223 -0.037 0.000 2.042 10 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 10 L C 2.240 179.070 176.870 -0.067 0.000 1.076 10 L CA 1.563 56.344 54.840 -0.098 0.000 0.749 10 L CB -0.910 41.163 42.059 0.024 0.000 0.893 10 L HN 0.131 nan 8.230 nan 0.000 0.432 11 D N 0.198 120.591 120.400 -0.012 0.000 2.117 11 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 11 D C 2.222 178.499 176.300 -0.039 0.000 0.987 11 D CA 1.551 55.546 54.000 -0.008 0.000 0.829 11 D CB -0.014 40.794 40.800 0.015 0.000 0.961 11 D HN 0.331 nan 8.370 nan 0.000 0.460 12 A N 1.234 124.038 122.820 -0.027 0.000 1.873 12 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 12 A C 2.340 179.834 177.584 -0.150 0.000 1.186 12 A CA 2.158 54.178 52.037 -0.029 0.000 0.616 12 A CB -0.714 18.354 19.000 0.114 0.000 0.823 12 A HN 0.232 nan 8.150 nan 0.000 0.442 13 A N 0.412 123.045 122.820 -0.310 0.000 1.858 13 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 13 A C 2.577 179.878 177.584 -0.472 0.000 1.190 13 A CA 2.656 54.451 52.037 -0.403 0.000 0.617 13 A CB -1.119 17.571 19.000 -0.517 0.000 0.827 13 A HN 0.997 nan 8.150 nan 0.000 0.443 14 S N -0.883 114.610 115.700 -0.345 0.000 2.368 14 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 14 S C 2.182 176.649 174.600 -0.221 0.000 1.029 14 S CA 1.705 59.706 58.200 -0.333 0.000 0.988 14 S CB -0.876 62.335 63.200 0.019 0.000 0.838 14 S HN 0.499 nan 8.310 nan 0.000 0.462 15 S N 0.830 116.449 115.700 -0.136 0.000 2.359 15 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 15 S C 1.870 176.413 174.600 -0.096 0.000 1.035 15 S CA 1.468 59.616 58.200 -0.087 0.000 1.018 15 S CB -0.701 62.468 63.200 -0.052 0.000 0.876 15 S HN 0.453 nan 8.310 nan 0.000 0.448 16 V N 2.121 121.965 119.914 -0.117 0.000 2.307 16 V HA -0.115 4.005 4.120 -0.001 0.000 0.245 16 V C 2.362 178.385 176.094 -0.118 0.000 1.045 16 V CA 1.666 63.909 62.300 -0.095 0.000 1.024 16 V CB -0.707 31.067 31.823 -0.081 0.000 0.651 16 V HN 0.453 nan 8.190 nan 0.000 0.449 17 L N -0.439 120.664 121.223 -0.200 0.000 2.017 17 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 17 L C 2.795 179.587 176.870 -0.130 0.000 1.073 17 L CA 1.752 56.473 54.840 -0.199 0.000 0.745 17 L CB -0.634 41.210 42.059 -0.359 0.000 0.894 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 R N -0.340 120.083 120.500 -0.128 0.000 2.120 18 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 18 R C 0.661 176.937 176.300 -0.039 0.000 1.123 18 R CA 0.676 56.735 56.100 -0.068 0.000 0.975 18 R CB -0.302 29.964 30.300 -0.055 0.000 0.866 18 R HN 0.342 nan 8.270 nan 0.000 0.446 22 L N 5.008 126.208 121.223 -0.038 0.000 2.407 22 L HA 0.500 4.839 4.340 -0.001 0.000 0.261 22 L C -0.346 176.528 176.870 0.007 0.000 1.108 22 L CA -0.709 54.134 54.840 0.004 0.000 0.995 22 L CB 0.789 42.875 42.059 0.045 0.000 1.349 22 L HN 0.350 nan 8.230 nan 0.000 0.423 23 V N -1.644 118.284 119.914 0.023 0.000 2.525 23 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 23 V C -0.050 176.075 176.094 0.051 0.000 1.034 23 V CA -0.926 61.405 62.300 0.052 0.000 0.863 23 V CB 1.892 33.782 31.823 0.112 0.000 0.999 23 V HN 0.298 nan 8.190 nan 0.000 0.423 24 E N 4.401 124.627 120.200 0.045 0.000 2.491 24 E HA 0.180 4.529 4.350 -0.001 0.000 0.250 24 E C -0.297 176.327 176.600 0.039 0.000 1.061 24 E CA 0.720 57.142 56.400 0.037 0.000 0.942 24 E CB -0.186 29.532 29.700 0.030 0.000 0.957 24 E HN 0.840 nan 8.360 nan 0.000 0.480 25 N N 2.841 121.563 118.700 0.036 0.000 2.933 25 N HA -0.111 4.629 4.740 -0.001 0.000 0.269 25 N C -1.040 174.500 175.510 0.050 0.000 1.154 25 N CA 0.131 53.205 53.050 0.039 0.000 0.662 25 N CB -0.727 37.779 38.487 0.032 0.000 1.049 25 N HN 0.371 nan 8.380 nan 0.000 0.549 26 I N 1.239 121.844 120.570 0.058 0.000 2.306 26 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 26 I C 0.969 177.167 176.117 0.136 0.000 1.036 26 I CA -0.158 61.193 61.300 0.085 0.000 1.221 26 I CB 1.292 39.311 38.000 0.032 0.000 1.385 26 I HN 0.279 nan 8.210 nan 0.000 0.472 30 K N 1.299 121.622 120.400 -0.128 0.000 2.310 30 K HA 0.474 4.794 4.320 -0.001 0.000 0.290 30 K C -2.236 174.305 176.600 -0.098 0.000 1.077 30 K CA -1.145 55.084 56.287 -0.097 0.000 0.922 30 K CB 0.625 33.085 32.500 -0.066 0.000 1.057 30 K HN 0.092 nan 8.250 nan 0.000 0.479 31 P HA 0.107 nan 4.420 nan 0.000 0.268 31 P C -0.749 176.526 177.300 -0.042 0.000 1.204 31 P CA -0.219 62.843 63.100 -0.064 0.000 0.768 31 P CB 1.231 32.905 31.700 -0.042 0.000 0.842 32 G N 1.381 110.162 108.800 -0.030 0.000 2.696 32 G HA2 0.319 4.278 3.960 -0.001 0.000 0.295 32 G HA3 0.319 4.278 3.960 -0.001 0.000 0.295 32 G C -0.101 174.790 174.900 -0.015 0.000 1.398 32 G CA -0.559 44.526 45.100 -0.024 0.000 0.920 32 G HN 0.482 nan 8.290 nan 0.000 0.492 33 L N -0.491 120.724 121.223 -0.013 0.000 2.275 33 L HA 0.345 4.684 4.340 -0.001 0.000 0.215 33 L C 0.698 177.562 176.870 -0.011 0.000 1.119 33 L CA 1.490 56.324 54.840 -0.009 0.000 0.790 33 L CB -0.479 41.576 42.059 -0.007 0.000 0.919 33 L HN 0.346 nan 8.230 nan 0.000 0.443 34 K N -1.074 119.318 120.400 -0.013 0.000 2.427 34 K HA 0.447 4.767 4.320 -0.001 0.000 0.252 34 K C 0.068 176.659 176.600 -0.015 0.000 0.931 34 K CA -0.403 55.876 56.287 -0.013 0.000 0.793 34 K CB 1.903 34.395 32.500 -0.013 0.000 1.211 34 K HN -0.015 nan 8.250 nan 0.000 0.426 35 S N 1.810 117.501 115.700 -0.013 0.000 2.657 35 S HA -0.169 4.301 4.470 -0.001 0.000 0.277 35 S C 1.065 175.657 174.600 -0.014 0.000 1.379 35 S CA 0.620 58.813 58.200 -0.013 0.000 1.049 35 S CB -0.484 62.709 63.200 -0.012 0.000 0.762 35 S HN 0.583 nan 8.310 nan 0.000 0.463 42 G N -0.631 108.128 108.800 -0.069 0.000 2.306 42 G HA2 0.131 4.090 3.960 -0.001 0.000 0.262 42 G HA3 0.131 4.090 3.960 -0.001 0.000 0.262 42 G C -1.300 173.528 174.900 -0.120 0.000 1.263 42 G CA -0.267 44.771 45.100 -0.102 0.000 1.088 42 G HN 1.071 nan 8.290 nan 0.000 0.489 43 V N -3.236 116.601 119.914 -0.128 0.000 3.046 43 V HA 1.007 5.126 4.120 -0.001 0.000 0.316 43 V C 0.042 176.044 176.094 -0.154 0.000 1.104 43 V CA -0.005 62.179 62.300 -0.194 0.000 1.006 43 V CB 1.678 33.407 31.823 -0.156 0.000 1.058 43 V HN 1.716 nan 8.190 nan 0.000 0.440 44 S N 0.735 116.289 115.700 -0.243 0.000 2.546 44 S HA 0.712 5.182 4.470 -0.001 0.000 0.272 44 S C -0.924 173.636 174.600 -0.066 0.000 1.140 44 S CA -0.501 57.635 58.200 -0.107 0.000 0.920 44 S CB 1.838 64.983 63.200 -0.093 0.000 1.083 44 S HN 0.862 nan 8.310 nan 0.000 0.476 45 V N 4.045 123.996 119.914 0.061 0.000 2.483 45 V HA 0.585 4.704 4.120 -0.001 0.000 0.295 45 V C -0.565 175.581 176.094 0.085 0.000 1.035 45 V CA -0.503 61.879 62.300 0.137 0.000 0.896 45 V CB 1.370 33.306 31.823 0.188 0.000 0.986 45 V HN 0.773 nan 8.190 nan 0.000 0.447 46 I N 4.785 125.405 120.570 0.083 0.000 2.447 46 I HA 0.514 4.683 4.170 -0.001 0.000 0.287 46 I C -0.950 175.210 176.117 0.071 0.000 1.023 46 I CA -0.762 60.574 61.300 0.060 0.000 1.083 46 I CB 2.143 40.164 38.000 0.035 0.000 1.245 46 I HN 0.246 nan 8.210 nan 0.000 0.434 47 V N 5.029 124.984 119.914 0.069 0.000 2.407 47 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 47 V C 0.619 176.754 176.094 0.067 0.000 1.018 47 V CA -0.600 61.746 62.300 0.077 0.000 0.842 47 V CB 1.597 33.478 31.823 0.095 0.000 0.996 47 V HN 0.889 nan 8.190 nan 0.000 0.426 48 G N 4.389 113.226 108.800 0.062 0.000 2.467 48 G HA2 0.504 4.463 3.960 -0.001 0.000 0.257 48 G HA3 0.504 4.463 3.960 -0.001 0.000 0.257 48 G C -0.924 174.023 174.900 0.078 0.000 1.227 48 G CA -0.313 44.820 45.100 0.055 0.000 0.835 48 G HN 0.410 nan 8.290 nan 0.000 0.556 49 L N 1.348 122.617 121.223 0.077 0.000 2.296 49 L HA 0.719 5.059 4.340 -0.001 0.000 0.286 49 L C 0.597 177.524 176.870 0.096 0.000 1.023 49 L CA -0.753 54.156 54.840 0.114 0.000 0.812 49 L CB 0.880 43.015 42.059 0.126 0.000 1.223 49 L HN 0.740 nan 8.230 nan 0.000 0.421 50 A N 1.672 124.555 122.820 0.106 0.000 2.437 50 A HA 1.005 5.324 4.320 -0.001 0.000 0.288 50 A C 0.313 177.946 177.584 0.082 0.000 1.201 50 A CA 0.057 52.141 52.037 0.077 0.000 0.795 50 A CB 1.238 20.271 19.000 0.055 0.000 1.359 50 A HN 1.156 nan 8.150 nan 0.000 0.435 51 G N -0.642 108.182 108.800 0.040 0.000 2.516 51 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.220 51 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.220 51 G C 1.065 175.966 174.900 0.000 0.000 1.165 51 G CA 0.653 45.755 45.100 0.003 0.000 1.013 51 G HN 1.436 nan 8.290 nan 0.000 0.590 52 S N -0.287 115.403 115.700 -0.017 0.000 2.383 52 S HA 0.174 4.644 4.470 -0.001 0.000 0.227 52 S C 1.390 176.089 174.600 0.165 0.000 1.026 52 S CA 1.794 59.995 58.200 0.002 0.000 0.981 52 S CB -0.468 62.692 63.200 -0.066 0.000 0.818 52 S HN 1.773 nan 8.310 nan 0.000 0.472 53 V N 0.203 120.263 119.914 0.243 0.000 2.612 53 V HA 0.610 4.729 4.120 -0.001 0.000 0.301 53 V C -0.717 175.446 176.094 0.117 0.000 1.046 53 V CA -0.950 61.472 62.300 0.203 0.000 0.946 53 V CB 1.661 33.627 31.823 0.238 0.000 1.003 53 V HN 0.132 nan 8.190 nan 0.000 0.459 54 E N 2.406 122.643 120.200 0.062 0.000 2.199 54 E HA 0.793 5.142 4.350 -0.001 0.000 0.269 54 E C 0.106 176.708 176.600 0.003 0.000 0.899 54 E CA -0.192 56.230 56.400 0.035 0.000 0.772 54 E CB 2.123 31.837 29.700 0.022 0.000 1.155 54 E HN 1.253 nan 8.360 nan 0.000 0.408 55 G N 1.104 109.905 108.800 0.001 0.000 2.392 55 G HA2 0.451 4.411 3.960 -0.001 0.000 0.260 55 G HA3 0.451 4.411 3.960 -0.001 0.000 0.260 55 G C -1.284 173.605 174.900 -0.019 0.000 1.226 55 G CA -0.082 44.997 45.100 -0.035 0.000 0.913 55 G HN 0.707 nan 8.290 nan 0.000 0.483 56 S N -1.574 114.096 115.700 -0.049 0.000 2.595 56 S HA 0.692 5.161 4.470 -0.001 0.000 0.270 56 S C -1.563 172.998 174.600 -0.064 0.000 1.145 56 S CA -0.810 57.375 58.200 -0.025 0.000 0.825 56 S CB 1.351 64.544 63.200 -0.012 0.000 1.107 56 S HN 1.026 nan 8.310 nan 0.000 0.461 57 I N 1.507 122.068 120.570 -0.015 0.000 2.418 57 I HA 0.509 4.679 4.170 -0.001 0.000 0.287 57 I C -1.057 175.086 176.117 0.044 0.000 1.008 57 I CA -0.770 60.531 61.300 0.002 0.000 1.104 57 I CB 1.509 39.550 38.000 0.068 0.000 1.264 57 I HN 0.581 nan 8.210 nan 0.000 0.438 58 I N 7.150 127.749 120.570 0.048 0.000 2.465 58 I HA 0.477 4.647 4.170 -0.001 0.000 0.291 58 I C -0.587 175.579 176.117 0.082 0.000 1.014 58 I CA -0.572 60.759 61.300 0.052 0.000 1.093 58 I CB 2.312 40.324 38.000 0.021 0.000 1.267 58 I HN 0.367 nan 8.210 nan 0.000 0.431 59 I N 5.421 126.040 120.570 0.082 0.000 2.389 59 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 59 I C -0.880 175.278 176.117 0.068 0.000 0.999 59 I CA -0.442 60.913 61.300 0.092 0.000 1.129 59 I CB 1.518 39.578 38.000 0.099 0.000 1.288 59 I HN 0.490 nan 8.210 nan 0.000 0.444 63 I N 0.265 120.739 120.570 -0.159 0.000 2.194 63 I HA -0.203 3.967 4.170 -0.001 0.000 0.246 63 I C 2.204 178.253 176.117 -0.113 0.000 1.093 63 I CA 1.725 62.868 61.300 -0.261 0.000 1.355 63 I CB -0.983 36.830 38.000 -0.311 0.000 1.046 63 I HN 0.735 nan 8.210 nan 0.000 0.413 64 E N 0.640 120.811 120.200 -0.048 0.000 2.085 64 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 64 E C 2.043 178.676 176.600 0.055 0.000 0.994 64 E CA 2.115 58.522 56.400 0.012 0.000 0.801 64 E CB 0.116 29.814 29.700 -0.004 0.000 0.743 64 E HN 0.427 nan 8.360 nan 0.000 0.453 65 T N 0.510 115.078 114.554 0.023 0.000 2.821 65 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 65 T C 1.833 176.613 174.700 0.133 0.000 1.046 65 T CA 1.057 63.196 62.100 0.065 0.000 1.139 65 T CB -0.229 68.649 68.868 0.017 0.000 0.871 65 T HN 0.327 nan 8.240 nan 0.000 0.454 66 A N 1.393 124.257 122.820 0.072 0.000 1.902 66 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 66 A C 2.287 179.950 177.584 0.132 0.000 1.181 66 A CA 1.232 53.326 52.037 0.094 0.000 0.623 66 A CB -0.844 18.178 19.000 0.037 0.000 0.818 66 A HN 0.469 nan 8.150 nan 0.000 0.443 67 L N -2.256 119.050 121.223 0.138 0.000 2.056 67 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 67 L C 2.473 179.461 176.870 0.198 0.000 1.078 67 L CA 1.500 56.451 54.840 0.185 0.000 0.749 67 L CB -0.558 41.613 42.059 0.186 0.000 0.901 67 L HN 0.503 nan 8.230 nan 0.000 0.433 68 F N 0.460 120.441 119.950 0.052 0.000 2.069 68 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 68 F C 2.304 178.112 175.800 0.013 0.000 1.113 68 F CA 1.815 59.830 58.000 0.026 0.000 1.214 68 F CB -0.316 38.690 39.000 0.009 0.000 0.978 68 F HN -0.263 nan 8.300 nan 0.000 0.474 69 V N 0.648 120.673 119.914 0.185 0.000 2.287 69 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 69 V C 2.752 178.824 176.094 -0.036 0.000 1.053 69 V CA 1.923 64.252 62.300 0.049 0.000 1.027 69 V CB -1.681 30.211 31.823 0.114 0.000 0.646 69 V HN 0.512 nan 8.190 nan 0.000 0.447 70 A N -0.468 122.379 122.820 0.045 0.000 1.933 70 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 70 A C 2.484 180.146 177.584 0.130 0.000 1.175 70 A CA 2.272 54.359 52.037 0.084 0.000 0.628 70 A CB -0.701 18.352 19.000 0.088 0.000 0.814 70 A HN 0.511 nan 8.150 nan 0.000 0.444 71 S N -0.158 115.584 115.700 0.070 0.000 2.356 71 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 71 S C 2.049 176.452 174.600 -0.327 0.000 1.032 71 S CA 1.423 59.548 58.200 -0.125 0.000 1.005 71 S CB -0.187 62.909 63.200 -0.173 0.000 0.867 71 S HN 0.501 nan 8.310 nan 0.000 0.449 72 K N 1.363 121.495 120.400 -0.447 0.000 2.057 72 K HA 0.070 4.390 4.320 -0.001 0.000 0.207 72 K C 1.975 178.137 176.600 -0.731 0.000 1.049 72 K CA 0.864 56.798 56.287 -0.588 0.000 0.931 72 K CB -0.710 31.450 32.500 -0.567 0.000 0.714 72 K HN 0.387 nan 8.250 nan 0.000 0.440 73 L N 0.952 121.912 121.223 -0.438 0.000 2.217 73 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 73 L C 1.516 178.249 176.870 -0.229 0.000 1.107 73 L CA 0.777 55.411 54.840 -0.343 0.000 0.783 73 L CB -0.278 41.705 42.059 -0.126 0.000 0.919 73 L HN 0.191 nan 8.230 nan 0.000 0.442 74 N N -0.213 118.397 118.700 -0.151 0.000 2.236 74 N HA 0.064 4.803 4.740 -0.001 0.000 0.196 74 N C -0.175 175.408 175.510 0.122 0.000 1.114 74 N CA 0.016 53.105 53.050 0.066 0.000 0.859 74 N CB 0.620 39.204 38.487 0.162 0.000 0.982 74 N HN 0.074 nan 8.380 nan 0.000 0.493 75 F N 1.604 121.496 119.950 -0.097 0.000 3.027 75 F HA -0.282 4.245 4.527 -0.000 0.000 0.276 75 F C 0.317 176.020 175.800 -0.161 0.000 0.967 75 F CA 0.590 58.519 58.000 -0.118 0.000 0.929 75 F CB -1.932 37.020 39.000 -0.080 0.000 0.873 75 F HN 0.238 nan 8.300 nan 0.000 0.787 76 E N -1.365 118.727 120.200 -0.180 0.000 2.400 76 E HA 0.340 4.690 4.350 -0.001 0.000 0.285 76 E C -1.040 175.263 176.600 -0.496 0.000 1.005 76 E CA -1.231 54.998 56.400 -0.285 0.000 0.816 76 E CB 1.413 30.934 29.700 -0.298 0.000 1.220 76 E HN 0.252 nan 8.360 nan 0.000 0.426 77 E N 2.509 122.495 120.200 -0.357 0.000 2.324 77 E HA 0.114 4.464 4.350 -0.001 0.000 0.271 77 E C -1.439 174.961 176.600 -0.334 0.000 1.028 77 E CA -0.183 56.046 56.400 -0.286 0.000 0.890 77 E CB 0.466 30.090 29.700 -0.127 0.000 1.004 77 E HN 0.414 nan 8.360 nan 0.000 0.431 78 Y N 3.347 123.641 120.300 -0.010 0.000 2.331 78 Y HA 0.190 4.739 4.550 -0.001 0.000 0.334 78 Y C -0.054 175.867 175.900 0.037 0.000 0.960 78 Y CA -1.193 56.914 58.100 0.011 0.000 1.130 78 Y CB 1.654 40.121 38.460 0.012 0.000 1.164 78 Y HN 0.600 nan 8.280 nan 0.000 0.458 79 D N -1.239 119.278 120.400 0.195 0.000 2.539 79 D HA 0.108 4.748 4.640 -0.001 0.000 0.232 79 D C -0.531 175.849 176.300 0.133 0.000 1.256 79 D CA 0.060 54.145 54.000 0.141 0.000 0.810 79 D CB 0.471 41.327 40.800 0.093 0.000 1.090 79 D HN 0.324 nan 8.370 nan 0.000 0.519 80 D N 0.236 120.722 120.400 0.142 0.000 2.363 80 D HA 0.117 4.757 4.640 -0.001 0.000 0.258 80 D C -0.272 176.094 176.300 0.109 0.000 1.259 80 D CA -0.763 53.306 54.000 0.114 0.000 0.921 80 D CB -0.034 40.807 40.800 0.070 0.000 1.201 80 D HN -0.077 nan 8.370 nan 0.000 0.524 81 F N 1.969 121.917 119.950 -0.002 0.000 2.494 81 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 81 F C 1.039 176.795 175.800 -0.074 0.000 1.106 81 F CA 1.134 59.108 58.000 -0.044 0.000 1.452 81 F CB 0.437 39.427 39.000 -0.017 0.000 1.085 81 F HN 0.201 nan 8.300 nan 0.000 0.569 82 D N -0.061 120.290 120.400 -0.082 0.000 2.349 82 D HA -0.021 4.619 4.640 -0.001 0.000 0.214 82 D C -0.011 176.200 176.300 -0.149 0.000 1.063 82 D CA 0.207 54.116 54.000 -0.152 0.000 0.847 82 D CB -0.363 40.434 40.800 -0.006 0.000 0.933 82 D HN 0.328 nan 8.370 nan 0.000 0.513 83 D N 1.017 121.335 120.400 -0.137 0.000 2.351 83 D HA -0.029 4.611 4.640 -0.001 0.000 0.251 83 D C 1.059 177.252 176.300 -0.177 0.000 1.137 83 D CA 0.036 53.973 54.000 -0.104 0.000 0.879 83 D CB 1.121 41.890 40.800 -0.052 0.000 1.181 83 D HN -0.145 nan 8.370 nan 0.000 0.448 84 E N 2.021 122.138 120.200 -0.138 0.000 2.401 84 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 84 E C 0.935 177.445 176.600 -0.150 0.000 1.023 84 E CA 0.706 57.019 56.400 -0.146 0.000 0.859 84 E CB 0.344 29.989 29.700 -0.091 0.000 0.780 84 E HN 0.794 nan 8.360 nan 0.000 0.523 85 E N -1.268 118.848 120.200 -0.141 0.000 2.508 85 E HA 0.038 4.387 4.350 -0.001 0.000 0.217 85 E C 1.379 177.864 176.600 -0.192 0.000 0.896 85 E CA 0.170 56.491 56.400 -0.132 0.000 1.118 85 E CB 0.220 29.879 29.700 -0.069 0.000 1.133 85 E HN -0.126 nan 8.360 nan 0.000 0.526 86 T N 1.182 115.607 114.554 -0.216 0.000 2.896 86 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 86 T C 1.634 176.068 174.700 -0.444 0.000 1.050 86 T CA 1.215 63.099 62.100 -0.360 0.000 1.140 86 T CB -0.069 68.685 68.868 -0.191 0.000 0.877 86 T HN 0.093 nan 8.240 nan 0.000 0.457 87 K N 1.131 121.275 120.400 -0.428 0.000 2.097 87 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 87 K C 1.243 177.576 176.600 -0.445 0.000 1.049 87 K CA 0.889 56.823 56.287 -0.588 0.000 0.933 87 K CB 0.019 32.075 32.500 -0.740 0.000 0.717 87 K HN 0.346 nan 8.250 nan 0.000 0.442 91 A N 0.660 123.068 122.820 -0.686 0.000 1.865 91 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 91 A C 2.210 179.435 177.584 -0.599 0.000 1.191 91 A CA 3.069 54.325 52.037 -1.302 0.000 0.623 91 A CB -0.838 17.451 19.000 -1.186 0.000 0.826 91 A HN 1.070 nan 8.150 nan 0.000 0.444 92 A N -1.260 121.352 122.820 -0.347 0.000 1.972 92 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 92 A C 2.281 179.796 177.584 -0.116 0.000 1.169 92 A CA 2.337 54.269 52.037 -0.175 0.000 0.635 92 A CB -1.117 17.806 19.000 -0.128 0.000 0.810 92 A HN 0.469 nan 8.150 nan 0.000 0.446 93 T N 0.332 114.809 114.554 -0.128 0.000 2.770 93 T HA 0.004 4.353 4.350 -0.001 0.000 0.263 93 T C 1.827 176.508 174.700 -0.031 0.000 1.039 93 T CA 1.305 63.368 62.100 -0.060 0.000 1.142 93 T CB -0.337 68.503 68.868 -0.046 0.000 0.868 93 T HN 0.368 nan 8.240 nan 0.000 0.435 94 L N 1.511 122.713 121.223 -0.036 0.000 2.093 94 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 94 L C 3.089 180.009 176.870 0.084 0.000 1.085 94 L CA 1.632 56.505 54.840 0.055 0.000 0.755 94 L CB -1.386 40.768 42.059 0.158 0.000 0.904 94 L HN 0.465 nan 8.230 nan 0.000 0.435 95 T N -3.001 111.590 114.554 0.061 0.000 2.867 95 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 95 T C 1.668 176.405 174.700 0.062 0.000 1.057 95 T CA 1.332 63.490 62.100 0.098 0.000 1.136 95 T CB -0.186 68.735 68.868 0.089 0.000 0.874 95 T HN 0.214 nan 8.240 nan 0.000 0.466 96 E N 1.052 121.271 120.200 0.031 0.000 2.152 96 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 96 E C 2.044 178.665 176.600 0.035 0.000 0.983 96 E CA 0.695 57.112 56.400 0.030 0.000 0.818 96 E CB -0.611 29.098 29.700 0.015 0.000 0.758 96 E HN 0.390 nan 8.360 nan 0.000 0.467 97 V N 0.227 120.160 119.914 0.033 0.000 2.343 97 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 97 V C 2.270 178.387 176.094 0.038 0.000 1.051 97 V CA 1.909 64.224 62.300 0.025 0.000 1.036 97 V CB -1.029 30.807 31.823 0.020 0.000 0.654 97 V HN 0.517 nan 8.190 nan 0.000 0.451 98 G N -0.168 108.669 108.800 0.062 0.000 2.421 98 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.216 98 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.216 98 G C 1.496 176.444 174.900 0.081 0.000 1.171 98 G CA 1.009 46.156 45.100 0.078 0.000 0.775 98 G HN 0.564 nan 8.290 nan 0.000 0.543 99 N N 0.391 119.136 118.700 0.076 0.000 2.104 99 N HA -0.103 4.637 4.740 -0.001 0.000 0.190 99 N C 2.285 177.841 175.510 0.076 0.000 1.024 99 N CA 1.132 54.228 53.050 0.077 0.000 0.853 99 N CB -0.164 38.361 38.487 0.064 0.000 1.008 99 N HN 0.400 nan 8.380 nan 0.000 0.424 100 I N 0.728 121.333 120.570 0.059 0.000 2.286 100 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 100 I C 2.206 178.359 176.117 0.060 0.000 1.104 100 I CA 0.610 61.941 61.300 0.052 0.000 1.397 100 I CB -0.152 37.867 38.000 0.031 0.000 1.072 100 I HN 0.141 nan 8.210 nan 0.000 0.417 101 I N 1.029 121.631 120.570 0.052 0.000 2.142 101 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 101 I C 2.862 179.067 176.117 0.146 0.000 1.078 101 I CA 1.495 62.826 61.300 0.052 0.000 1.343 101 I CB -0.501 37.506 38.000 0.011 0.000 1.046 101 I HN 0.175 nan 8.210 nan 0.000 0.405 102 A N 0.895 123.813 122.820 0.165 0.000 1.908 102 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 102 A C 2.409 180.148 177.584 0.258 0.000 1.181 102 A CA 2.033 54.219 52.037 0.249 0.000 0.627 102 A CB -1.436 17.678 19.000 0.191 0.000 0.818 102 A HN 0.490 nan 8.150 nan 0.000 0.445 103 G N -0.492 108.408 108.800 0.166 0.000 2.404 103 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.215 103 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.215 103 G C 1.470 176.441 174.900 0.118 0.000 1.174 103 G CA 1.052 46.231 45.100 0.131 0.000 0.780 103 G HN 0.671 nan 8.290 nan 0.000 0.537 104 N N -0.640 118.129 118.700 0.115 0.000 2.166 104 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 104 N C 1.845 177.420 175.510 0.108 0.000 1.019 104 N CA 0.890 53.993 53.050 0.087 0.000 0.856 104 N CB -0.179 38.349 38.487 0.067 0.000 0.993 104 N HN 0.309 nan 8.380 nan 0.000 0.426 105 F N 1.878 121.848 119.950 0.034 0.000 2.051 105 F HA -0.171 4.356 4.527 -0.001 0.000 0.296 105 F C 2.191 177.993 175.800 0.003 0.000 1.122 105 F CA 1.327 59.355 58.000 0.045 0.000 1.201 105 F CB -0.889 38.190 39.000 0.132 0.000 0.978 105 F HN -0.111 nan 8.300 nan 0.000 0.472 106 V N -2.210 117.570 119.914 -0.223 0.000 2.720 106 V HA -0.187 3.933 4.120 -0.001 0.000 0.256 106 V C 1.940 177.927 176.094 -0.178 0.000 1.082 106 V CA 2.256 64.359 62.300 -0.329 0.000 1.101 106 V CB -1.772 30.068 31.823 0.028 0.000 0.693 106 V HN 0.468 nan 8.190 nan 0.000 0.479 107 T N 1.783 116.293 114.554 -0.073 0.000 2.857 107 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 107 T C 1.826 176.445 174.700 -0.136 0.000 1.048 107 T CA 2.102 64.203 62.100 0.002 0.000 1.139 107 T CB -0.579 68.317 68.868 0.045 0.000 0.874 107 T HN 0.863 nan 8.240 nan 0.000 0.455 108 T N 0.395 114.816 114.554 -0.221 0.000 3.227 108 T HA 0.199 4.549 4.350 -0.001 0.000 0.257 108 T C 1.477 175.956 174.700 -0.369 0.000 1.162 108 T CA 0.291 62.218 62.100 -0.288 0.000 1.051 108 T CB -0.557 68.202 68.868 -0.182 0.000 0.953 108 T HN 0.284 nan 8.240 nan 0.000 0.535 109 L N 1.369 122.347 121.223 -0.408 0.000 2.592 109 L HA 0.167 4.506 4.340 -0.001 0.000 0.227 109 L C 1.559 178.383 176.870 -0.078 0.000 1.127 109 L CA -0.088 54.449 54.840 -0.505 0.000 0.884 109 L CB -0.347 40.961 42.059 -1.250 0.000 1.065 109 L HN 0.581 nan 8.230 nan 0.000 0.457 110 H N -0.860 118.225 119.070 0.025 0.000 3.319 110 H HA 0.324 4.880 4.556 -0.001 0.000 0.213 110 H C 0.570 175.927 175.328 0.047 0.000 1.782 110 H CA 0.361 56.472 56.048 0.106 0.000 1.339 110 H CB 0.178 29.990 29.762 0.084 0.000 1.651 110 H HN 0.204 nan 8.280 nan 0.000 0.622 111 A N 1.148 123.996 122.820 0.046 0.000 2.551 111 A HA 0.209 4.528 4.320 -0.001 0.000 0.252 111 A C 0.428 178.032 177.584 0.035 0.000 1.199 111 A CA -0.240 51.789 52.037 -0.013 0.000 0.972 111 A CB 0.780 19.711 19.000 -0.116 0.000 1.153 111 A HN 0.182 nan 8.150 nan 0.000 0.559 112 K N -0.981 119.498 120.400 0.131 0.000 2.443 112 K HA 0.556 4.875 4.320 -0.001 0.000 0.251 112 K C 0.410 177.166 176.600 0.259 0.000 0.972 112 K CA -0.160 56.226 56.287 0.165 0.000 0.833 112 K CB 1.656 34.248 32.500 0.154 0.000 1.317 112 K HN 0.047 nan 8.250 nan 0.000 0.441 113 G N 1.370 110.333 108.800 0.270 0.000 3.424 113 G HA2 0.127 4.087 3.960 -0.001 0.000 0.263 113 G HA3 0.127 4.087 3.960 -0.001 0.000 0.263 113 G C 0.016 175.135 174.900 0.364 0.000 1.310 113 G CA 0.134 45.399 45.100 0.275 0.000 1.089 113 G HN 0.207 nan 8.290 nan 0.000 0.534 114 F N -0.875 119.000 119.950 -0.126 0.000 2.808 114 F HA 0.770 5.297 4.527 -0.001 0.000 0.257 114 F C 0.290 175.768 175.800 -0.537 0.000 1.286 114 F CA -1.869 55.884 58.000 -0.413 0.000 0.999 114 F CB 0.623 39.140 39.000 -0.806 0.000 2.005 114 F HN -0.108 nan 8.300 nan 0.000 0.528 115 V N 0.229 119.759 119.914 -0.639 0.000 2.924 115 V HA 0.467 4.587 4.120 -0.001 0.000 0.300 115 V C -2.095 173.570 176.094 -0.716 0.000 1.227 115 V CA -0.689 61.324 62.300 -0.478 0.000 0.954 115 V CB 1.863 33.565 31.823 -0.202 0.000 1.055 115 V HN 0.409 nan 8.190 nan 0.000 0.429 116 F N 4.654 124.656 119.950 0.087 0.000 2.553 116 F HA 0.658 5.185 4.527 -0.001 0.000 0.335 116 F C 0.017 175.850 175.800 0.054 0.000 1.148 116 F CA -0.671 57.368 58.000 0.064 0.000 0.963 116 F CB 1.607 40.606 39.000 -0.001 0.000 1.217 116 F HN 0.379 nan 8.300 nan 0.000 0.441 117 D N 3.618 124.127 120.400 0.181 0.000 2.384 117 D HA 0.683 5.322 4.640 -0.001 0.000 0.250 117 D C -0.156 176.230 176.300 0.142 0.000 1.029 117 D CA -0.297 53.783 54.000 0.133 0.000 0.990 117 D CB 2.770 43.617 40.800 0.079 0.000 1.175 117 D HN 0.531 nan 8.370 nan 0.000 0.532 118 I N -2.761 117.881 120.570 0.119 0.000 3.042 118 I HA 0.626 4.796 4.170 -0.001 0.000 0.310 118 I C -0.093 176.076 176.117 0.087 0.000 1.117 118 I CA -0.819 60.551 61.300 0.116 0.000 1.003 118 I CB 2.288 40.367 38.000 0.132 0.000 1.228 118 I HN 0.310 nan 8.210 nan 0.000 0.443 119 T N 0.209 114.810 114.554 0.079 0.000 2.948 119 T HA 0.693 5.043 4.350 -0.001 0.000 0.285 119 T C -2.660 172.079 174.700 0.064 0.000 1.019 119 T CA -1.875 60.263 62.100 0.064 0.000 1.013 119 T CB 1.239 70.140 68.868 0.055 0.000 1.117 119 T HN 0.510 nan 8.240 nan 0.000 0.533 120 P HA 0.287 nan 4.420 nan 0.000 0.269 120 P C -2.286 175.053 177.300 0.065 0.000 1.215 120 P CA -1.041 62.093 63.100 0.057 0.000 0.780 120 P CB -0.105 31.624 31.700 0.048 0.000 0.898 121 P HA 0.311 nan 4.420 nan 0.000 0.276 121 P C -1.428 175.934 177.300 0.102 0.000 1.252 121 P CA -0.305 62.849 63.100 0.089 0.000 0.802 121 P CB 1.019 32.778 31.700 0.098 0.000 1.035 122 A N 1.527 124.418 122.820 0.117 0.000 2.374 122 A HA 0.651 4.971 4.320 -0.001 0.000 0.317 122 A C -1.532 176.180 177.584 0.213 0.000 1.094 122 A CA -0.548 51.569 52.037 0.133 0.000 0.765 122 A CB 0.878 19.924 19.000 0.078 0.000 1.268 122 A HN 0.487 nan 8.150 nan 0.000 0.438 123 F N 3.353 123.345 119.950 0.070 0.000 2.449 123 F HA 0.644 5.171 4.527 -0.000 0.000 0.342 123 F C -0.981 174.876 175.800 0.094 0.000 1.127 123 F CA -1.331 56.735 58.000 0.110 0.000 0.975 123 F CB 1.272 40.369 39.000 0.162 0.000 1.146 123 F HN 0.316 nan 8.300 nan 0.000 0.444 124 I N 8.798 129.095 120.570 -0.454 0.000 2.420 124 I HA 0.209 4.379 4.170 -0.001 0.000 0.282 124 I C -0.682 175.084 176.117 -0.584 0.000 1.019 124 I CA -0.715 60.326 61.300 -0.431 0.000 1.130 124 I CB 0.165 38.020 38.000 -0.242 0.000 1.262 124 I HN 0.585 nan 8.210 nan 0.000 0.454 125 Y N 2.164 122.193 120.300 -0.453 0.000 2.732 125 Y HA 0.784 5.334 4.550 -0.001 0.000 0.327 125 Y C 1.278 177.134 175.900 -0.073 0.000 1.162 125 Y CA -1.553 56.374 58.100 -0.288 0.000 1.238 125 Y CB -0.093 38.377 38.460 0.017 0.000 1.443 125 Y HN 0.631 nan 8.280 nan 0.000 0.584 126 G N 0.577 109.556 108.800 0.300 0.000 2.467 126 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.302 126 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.302 126 G C -0.359 174.515 174.900 -0.043 0.000 0.930 126 G CA 0.840 46.046 45.100 0.177 0.000 1.008 126 G HN 0.888 nan 8.290 nan 0.000 0.512 127 E N -0.213 119.936 120.200 -0.084 0.000 2.227 127 E HA 0.479 4.828 4.350 -0.001 0.000 0.268 127 E C 0.873 177.431 176.600 -0.069 0.000 0.990 127 E CA -0.852 55.480 56.400 -0.114 0.000 0.856 127 E CB 0.928 30.534 29.700 -0.156 0.000 1.159 127 E HN 0.524 nan 8.360 nan 0.000 0.401 131 I N -0.055 120.493 120.570 -0.036 0.000 3.102 131 I HA -0.078 4.091 4.170 -0.001 0.000 0.278 131 I C 0.232 176.334 176.117 -0.026 0.000 1.316 131 I CA 0.351 61.634 61.300 -0.028 0.000 1.425 131 I CB -1.597 36.387 38.000 -0.026 0.000 1.073 131 I HN 0.340 nan 8.210 nan 0.000 0.503 132 S N 3.785 119.469 115.700 -0.028 0.000 3.899 132 S HA -0.119 4.351 4.470 -0.001 0.000 0.465 132 S C 0.979 175.566 174.600 -0.022 0.000 0.974 132 S CA 0.325 58.511 58.200 -0.024 0.000 1.596 132 S CB -0.977 62.209 63.200 -0.023 0.000 0.943 132 S HN 0.693 nan 8.310 nan 0.000 0.575 133 N N 3.195 121.883 118.700 -0.020 0.000 2.271 133 N HA 0.302 5.042 4.740 -0.001 0.000 0.276 133 N C -0.449 175.051 175.510 -0.018 0.000 1.292 133 N CA -0.212 52.827 53.050 -0.018 0.000 0.934 133 N CB 0.147 38.625 38.487 -0.016 0.000 1.037 133 N HN 0.609 nan 8.380 nan 0.000 0.483 134 K N -2.887 117.503 120.400 -0.016 0.000 2.606 134 K HA 0.505 4.825 4.320 -0.001 0.000 0.259 134 K C -1.175 175.418 176.600 -0.013 0.000 1.001 134 K CA -0.844 55.433 56.287 -0.016 0.000 0.881 134 K CB 1.318 33.807 32.500 -0.017 0.000 1.288 134 K HN 0.710 nan 8.250 nan 0.000 0.452 135 G N 1.362 110.154 108.800 -0.013 0.000 4.729 135 G HA2 0.408 4.368 3.960 -0.001 0.000 0.258 135 G HA3 0.408 4.368 3.960 -0.001 0.000 0.258 135 G C -0.832 174.063 174.900 -0.009 0.000 1.188 135 G CA -0.362 44.732 45.100 -0.009 0.000 0.866 135 G HN 0.717 nan 8.290 nan 0.000 0.562 136 S N -1.067 114.627 115.700 -0.012 0.000 2.675 136 S HA 0.238 4.708 4.470 -0.001 0.000 0.297 136 S C -0.729 173.862 174.600 -0.017 0.000 1.035 136 S CA -0.976 57.216 58.200 -0.013 0.000 0.852 136 S CB 0.997 64.184 63.200 -0.022 0.000 1.051 136 S HN 0.170 nan 8.310 nan 0.000 0.451 137 E N 1.023 121.221 120.200 -0.003 0.000 3.622 137 E HA 0.040 4.390 4.350 -0.001 0.000 0.240 137 E C 0.390 176.986 176.600 -0.007 0.000 0.889 137 E CA 1.144 57.555 56.400 0.018 0.000 0.938 137 E CB -0.312 29.427 29.700 0.065 0.000 0.871 137 E HN 0.852 nan 8.360 nan 0.000 0.576 138 A N 3.968 126.786 122.820 -0.004 0.000 2.340 138 A HA 0.700 5.019 4.320 -0.001 0.000 0.331 138 A C -0.758 176.818 177.584 -0.013 0.000 1.140 138 A CA -0.683 51.339 52.037 -0.026 0.000 0.801 138 A CB 1.223 20.208 19.000 -0.024 0.000 1.234 138 A HN 0.367 nan 8.150 nan 0.000 0.469 139 L N 2.382 123.583 121.223 -0.036 0.000 2.596 139 L HA 0.598 4.938 4.340 -0.001 0.000 0.265 139 L C -1.928 174.947 176.870 0.009 0.000 0.962 139 L CA -0.085 54.748 54.840 -0.012 0.000 0.891 139 L CB 1.361 43.416 42.059 -0.008 0.000 1.248 139 L HN 0.525 nan 8.230 nan 0.000 0.410 140 I N 5.526 126.109 120.570 0.022 0.000 2.359 140 I HA 0.595 4.765 4.170 -0.001 0.000 0.294 140 I C -0.424 175.711 176.117 0.030 0.000 0.987 140 I CA -0.548 60.776 61.300 0.039 0.000 1.225 140 I CB 1.918 39.924 38.000 0.010 0.000 1.366 140 I HN 0.271 nan 8.210 nan 0.000 0.466 141 V N 8.039 127.982 119.914 0.047 0.000 2.419 141 V HA 0.415 4.535 4.120 -0.001 0.000 0.287 141 V C -2.368 173.593 176.094 -0.223 0.000 1.017 141 V CA -1.346 60.889 62.300 -0.108 0.000 0.844 141 V CB 1.686 33.455 31.823 -0.091 0.000 1.011 141 V HN 0.598 nan 8.190 nan 0.000 0.429 142 P HA 0.451 nan 4.420 nan 0.000 0.285 142 P C -1.253 175.816 177.300 -0.384 0.000 1.259 142 P CA -0.281 62.703 63.100 -0.192 0.000 0.794 142 P CB 1.080 32.712 31.700 -0.114 0.000 0.940 143 F N 0.663 120.604 119.950 -0.015 0.000 2.467 143 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 143 F C 0.743 176.531 175.800 -0.021 0.000 1.123 143 F CA -0.283 57.704 58.000 -0.021 0.000 0.964 143 F CB 1.775 40.761 39.000 -0.023 0.000 1.136 143 F HN 0.149 nan 8.300 nan 0.000 0.447 144 S N 4.180 119.953 115.700 0.121 0.000 2.480 144 S HA 0.634 5.104 4.470 -0.001 0.000 0.286 144 S C -0.483 174.149 174.600 0.053 0.000 1.180 144 S CA -0.571 57.661 58.200 0.053 0.000 1.075 144 S CB 0.860 64.065 63.200 0.009 0.000 0.996 144 S HN 0.292 nan 8.310 nan 0.000 0.487 145 L N 4.830 126.057 121.223 0.006 0.000 2.360 145 L HA 0.403 4.742 4.340 -0.001 0.000 0.271 145 L C -1.261 175.579 176.870 -0.050 0.000 1.057 145 L CA -1.857 52.977 54.840 -0.011 0.000 0.803 145 L CB 0.036 42.059 42.059 -0.061 0.000 1.207 145 L HN 0.342 nan 8.230 nan 0.000 0.445 146 P HA -0.239 nan 4.420 nan 0.000 0.226 146 P C -0.139 177.125 177.300 -0.060 0.000 1.154 146 P CA 1.669 64.755 63.100 -0.023 0.000 0.901 146 P CB -0.363 31.345 31.700 0.013 0.000 0.788 147 D N -1.621 118.702 120.400 -0.129 0.000 2.453 147 D HA 0.140 4.779 4.640 -0.001 0.000 0.282 147 D C 1.856 178.082 176.300 -0.124 0.000 1.222 147 D CA -0.016 53.903 54.000 -0.135 0.000 1.079 147 D CB -0.943 39.733 40.800 -0.207 0.000 1.128 147 D HN 0.017 nan 8.370 nan 0.000 0.568 148 G N -1.394 107.337 108.800 -0.115 0.000 2.679 148 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.212 148 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.212 148 G C 0.402 175.244 174.900 -0.096 0.000 1.137 148 G CA -0.095 44.953 45.100 -0.088 0.000 0.787 148 G HN 0.315 nan 8.290 nan 0.000 0.534 149 K N 1.042 121.351 120.400 -0.152 0.000 2.453 149 K HA 0.101 4.420 4.320 -0.001 0.000 0.280 149 K C -0.422 176.137 176.600 -0.069 0.000 1.045 149 K CA 0.234 56.434 56.287 -0.144 0.000 1.059 149 K CB 0.842 33.175 32.500 -0.279 0.000 0.901 149 K HN 0.021 nan 8.250 nan 0.000 0.475 150 I N 4.920 125.470 120.570 -0.032 0.000 2.441 150 I HA 0.351 4.521 4.170 -0.001 0.000 0.295 150 I C 0.214 176.355 176.117 0.040 0.000 0.994 150 I CA -0.770 60.536 61.300 0.009 0.000 1.144 150 I CB 1.367 39.365 38.000 -0.003 0.000 1.314 150 I HN 0.489 nan 8.210 nan 0.000 0.445 151 I N 5.433 126.060 120.570 0.095 0.000 2.418 151 I HA 0.294 4.464 4.170 -0.001 0.000 0.287 151 I C -0.061 176.158 176.117 0.170 0.000 1.008 151 I CA -0.538 60.834 61.300 0.121 0.000 1.104 151 I CB 1.633 39.713 38.000 0.132 0.000 1.264 151 I HN 0.480 nan 8.210 nan 0.000 0.438 152 E N 5.726 126.000 120.200 0.124 0.000 2.166 152 E HA 0.499 4.849 4.350 -0.001 0.000 0.275 152 E C -1.152 175.547 176.600 0.165 0.000 0.941 152 E CA -0.723 55.752 56.400 0.125 0.000 0.784 152 E CB 2.810 32.547 29.700 0.061 0.000 1.115 152 E HN 0.239 nan 8.360 nan 0.000 0.399 153 V N 3.582 123.637 119.914 0.236 0.000 2.384 153 V HA 0.293 4.413 4.120 -0.001 0.000 0.287 153 V C -0.463 175.835 176.094 0.340 0.000 1.020 153 V CA -0.776 61.694 62.300 0.283 0.000 0.850 153 V CB 1.163 33.169 31.823 0.306 0.000 0.987 153 V HN 0.668 nan 8.190 nan 0.000 0.436 154 N N 4.337 123.188 118.700 0.252 0.000 2.269 154 N HA 0.743 5.483 4.740 -0.001 0.000 0.304 154 N C -1.150 174.315 175.510 -0.075 0.000 1.072 154 N CA -0.692 52.423 53.050 0.108 0.000 0.802 154 N CB 2.967 41.477 38.487 0.038 0.000 1.348 154 N HN 0.652 nan 8.380 nan 0.000 0.484 155 I N 1.106 121.453 120.570 -0.371 0.000 2.499 155 I HA 0.635 4.804 4.170 -0.001 0.000 0.288 155 I C -1.342 174.572 176.117 -0.339 0.000 1.048 155 I CA -0.638 60.308 61.300 -0.591 0.000 1.062 155 I CB 1.156 38.303 38.000 -1.421 0.000 1.238 155 I HN 0.661 nan 8.210 nan 0.000 0.426 156 A N 8.779 131.453 122.820 -0.244 0.000 2.363 156 A HA 0.656 4.976 4.320 -0.001 0.000 0.296 156 A C -0.783 176.691 177.584 -0.184 0.000 1.237 156 A CA -0.482 51.456 52.037 -0.165 0.000 0.773 156 A CB 0.401 19.342 19.000 -0.099 0.000 1.153 156 A HN 0.668 nan 8.150 nan 0.000 0.473 157 I N 1.100 121.523 120.570 -0.245 0.000 2.499 157 I HA 0.361 4.531 4.170 -0.001 0.000 0.296 157 I C 0.997 177.036 176.117 -0.130 0.000 0.992 157 I CA -0.756 60.389 61.300 -0.258 0.000 1.297 157 I CB 1.624 39.312 38.000 -0.520 0.000 1.410 157 I HN 0.688 nan 8.210 nan 0.000 0.507 158 R N 4.509 124.960 120.500 -0.081 0.000 4.394 158 R HA 0.114 4.454 4.340 -0.001 0.000 0.257 158 R C -0.063 176.233 176.300 -0.007 0.000 1.727 158 R CA -0.284 55.796 56.100 -0.033 0.000 1.497 158 R CB -0.952 29.338 30.300 -0.015 0.000 1.406 158 R HN 0.604 nan 8.270 nan 0.000 0.745 159 E N 0.000 120.198 120.200 -0.004 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.415 56.400 0.025 0.000 0.976 159 E CB 0.000 29.715 29.700 0.024 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440