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 3hph_1_D DATA FIRST_RESID 3 DATA SEQUENCE ENIPLAEEEH NKWHQDAVSL HLEFGIPRTA AEDIVQQCDV CXXXXXXXXX DATA SEQUENCE XXXXXXXIDH WQVDYTHYED KIILVWVETN SGLIYAERVK GETGQEFRVQ DATA SEQUENCE TMKWYAMFAP KSLQSDNGPA FVAESTQLLM KYLGIEHTTG IPWNPQSQAL DATA SEQUENCE VERTHQTLKN TLEKLIPMFN AFESALAGTL ITLNIKRKGG LGTSPMDIFI DATA SEQUENCE FNKEQQRIQQ QS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.620 176.600 0.033 0.000 1.382 3 E CA 0.000 56.421 56.400 0.034 0.000 0.976 3 E CB 0.000 29.726 29.700 0.044 0.000 0.812 4 N N 1.909 120.640 118.700 0.051 0.000 3.193 4 N HA 0.202 4.941 4.740 -0.002 0.000 0.312 4 N C 0.698 176.212 175.510 0.007 0.000 1.261 4 N CA 0.487 53.563 53.050 0.045 0.000 1.208 4 N CB 0.363 38.905 38.487 0.092 0.000 1.471 4 N HN 0.717 nan 8.380 nan 0.000 0.548 5 I N 0.154 120.716 120.570 -0.013 0.000 2.406 5 I HA 0.041 4.210 4.170 -0.002 0.000 0.249 5 I C -1.013 175.047 176.117 -0.094 0.000 1.122 5 I CA 0.261 61.533 61.300 -0.047 0.000 1.431 5 I CB -0.230 37.758 38.000 -0.021 0.000 1.087 5 I HN 0.099 nan 8.210 nan 0.000 0.424 6 P HA -0.147 nan 4.420 nan 0.000 0.220 6 P C 1.713 178.940 177.300 -0.122 0.000 1.148 6 P CA 0.990 64.041 63.100 -0.081 0.000 0.803 6 P CB -0.072 31.599 31.700 -0.048 0.000 0.782 7 L N -0.630 120.507 121.223 -0.143 0.000 2.217 7 L HA 0.026 4.365 4.340 -0.002 0.000 0.211 7 L C 2.123 178.692 176.870 -0.501 0.000 1.107 7 L CA 1.488 56.208 54.840 -0.199 0.000 0.783 7 L CB -1.277 40.742 42.059 -0.068 0.000 0.919 7 L HN -0.127 nan 8.230 nan 0.000 0.442 8 A N -0.729 121.711 122.820 -0.634 0.000 1.898 8 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 8 A C 2.159 179.534 177.584 -0.349 0.000 1.181 8 A CA 1.576 53.131 52.037 -0.803 0.000 0.620 8 A CB -0.521 18.171 19.000 -0.513 0.000 0.819 8 A HN 0.542 nan 8.150 nan 0.000 0.442 9 E N -0.258 119.813 120.200 -0.215 0.000 2.058 9 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 9 E C 2.020 178.558 176.600 -0.103 0.000 0.997 9 E CA 1.498 57.830 56.400 -0.113 0.000 0.801 9 E CB -0.171 29.473 29.700 -0.093 0.000 0.746 9 E HN 0.729 nan 8.360 nan 0.000 0.450 10 E N 0.296 120.417 120.200 -0.131 0.000 2.058 10 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 10 E C 2.070 178.594 176.600 -0.127 0.000 0.997 10 E CA 1.114 57.445 56.400 -0.115 0.000 0.801 10 E CB 0.109 29.756 29.700 -0.088 0.000 0.746 10 E HN 0.134 nan 8.360 nan 0.000 0.450 11 E N -0.333 119.801 120.200 -0.110 0.000 2.072 11 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 11 E C 1.930 178.519 176.600 -0.018 0.000 0.985 11 E CA 1.072 57.480 56.400 0.013 0.000 0.801 11 E CB -0.409 29.400 29.700 0.182 0.000 0.750 11 E HN 0.396 nan 8.360 nan 0.000 0.452 12 H N 1.154 120.146 119.070 -0.130 0.000 2.387 12 H HA -0.011 4.543 4.556 -0.002 0.000 0.299 12 H C 1.528 176.576 175.328 -0.466 0.000 1.090 12 H CA 1.598 57.548 56.048 -0.162 0.000 1.332 12 H CB 0.159 29.867 29.762 -0.090 0.000 1.386 12 H HN -0.000 nan 8.280 nan 0.000 0.516 13 N N 0.221 118.720 118.700 -0.334 0.000 2.443 13 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 13 N C 1.225 176.360 175.510 -0.624 0.000 1.037 13 N CA 0.939 53.720 53.050 -0.448 0.000 0.896 13 N CB 0.046 38.417 38.487 -0.194 0.000 0.959 13 N HN 0.533 nan 8.380 nan 0.000 0.442 14 K N -1.518 118.471 120.400 -0.685 0.000 2.190 14 K HA 0.081 4.400 4.320 -0.002 0.000 0.202 14 K C 1.099 177.166 176.600 -0.889 0.000 1.045 14 K CA 0.626 56.356 56.287 -0.928 0.000 0.976 14 K CB 0.193 31.909 32.500 -1.306 0.000 0.849 14 K HN 0.193 nan 8.250 nan 0.000 0.468 15 W N -0.107 121.055 121.300 -0.231 0.000 2.868 15 W HA 0.190 4.848 4.660 -0.002 0.000 0.320 15 W C -0.475 175.991 176.519 -0.088 0.000 1.076 15 W CA -0.558 56.747 57.345 -0.066 0.000 1.576 15 W CB 0.512 29.974 29.460 0.005 0.000 1.030 15 W HN 0.086 nan 8.180 nan 0.000 0.558 16 H N 1.333 120.280 119.070 -0.205 0.000 2.604 16 H HA -0.181 4.374 4.556 -0.002 0.000 0.321 16 H C -0.210 175.067 175.328 -0.085 0.000 1.132 16 H CA 0.875 56.563 56.048 -0.600 0.000 1.129 16 H CB -1.967 27.572 29.762 -0.372 0.000 1.526 16 H HN 0.300 nan 8.280 nan 0.000 0.415 17 Q N 1.838 121.749 119.800 0.186 0.000 2.394 17 Q HA 0.126 4.464 4.340 -0.002 0.000 0.248 17 Q C 0.951 177.155 176.000 0.340 0.000 0.992 17 Q CA -0.158 55.806 55.803 0.269 0.000 0.888 17 Q CB 0.865 29.769 28.738 0.277 0.000 1.257 17 Q HN 0.419 nan 8.270 nan 0.000 0.462 18 D N 0.524 121.065 120.400 0.236 0.000 2.363 18 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 18 D C 0.307 176.710 176.300 0.173 0.000 1.236 18 D CA 0.215 54.333 54.000 0.195 0.000 0.927 18 D CB 0.748 41.630 40.800 0.136 0.000 1.150 18 D HN 0.563 nan 8.370 nan 0.000 0.458 19 A N 0.965 123.857 122.820 0.120 0.000 1.940 19 A HA -0.125 4.193 4.320 -0.002 0.000 0.219 19 A C 2.352 180.011 177.584 0.125 0.000 1.176 19 A CA 1.531 53.623 52.037 0.092 0.000 0.631 19 A CB -0.835 18.191 19.000 0.043 0.000 0.814 19 A HN 0.453 nan 8.150 nan 0.000 0.446 20 V N -0.300 119.685 119.914 0.118 0.000 2.358 20 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 20 V C 2.749 178.950 176.094 0.177 0.000 1.047 20 V CA 2.263 64.650 62.300 0.144 0.000 1.035 20 V CB -0.927 30.956 31.823 0.100 0.000 0.658 20 V HN 0.550 nan 8.190 nan 0.000 0.452 21 S N 0.315 116.107 115.700 0.153 0.000 2.356 21 S HA -0.130 4.339 4.470 -0.002 0.000 0.223 21 S C 1.934 176.652 174.600 0.198 0.000 1.032 21 S CA 1.618 59.905 58.200 0.145 0.000 1.005 21 S CB -0.416 62.873 63.200 0.148 0.000 0.867 21 S HN 0.469 nan 8.310 nan 0.000 0.449 22 L N 0.651 122.036 121.223 0.270 0.000 2.012 22 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 22 L C 2.537 179.619 176.870 0.353 0.000 1.073 22 L CA 1.878 56.948 54.840 0.384 0.000 0.748 22 L CB -0.827 41.383 42.059 0.251 0.000 0.891 22 L HN 0.390 nan 8.230 nan 0.000 0.431 23 H N 0.293 119.456 119.070 0.155 0.000 2.352 23 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 23 H C 2.028 177.406 175.328 0.083 0.000 1.097 23 H CA 1.847 57.959 56.048 0.106 0.000 1.311 23 H CB -0.039 29.762 29.762 0.065 0.000 1.377 23 H HN 0.191 nan 8.280 nan 0.000 0.504 24 L N -0.535 120.618 121.223 -0.116 0.000 2.127 24 L HA 0.025 4.363 4.340 -0.002 0.000 0.203 24 L C 2.637 179.401 176.870 -0.176 0.000 1.080 24 L CA 1.279 55.991 54.840 -0.213 0.000 0.768 24 L CB -0.299 41.700 42.059 -0.100 0.000 0.924 24 L HN 0.315 nan 8.230 nan 0.000 0.444 25 E N 0.005 120.107 120.200 -0.164 0.000 2.150 25 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 25 E C 1.178 177.401 176.600 -0.630 0.000 0.985 25 E CA 1.226 57.367 56.400 -0.431 0.000 0.814 25 E CB 0.207 29.553 29.700 -0.590 0.000 0.752 25 E HN 0.435 nan 8.360 nan 0.000 0.466 26 F N -1.032 118.908 119.950 -0.016 0.000 2.688 26 F HA 0.348 4.874 4.527 -0.002 0.000 0.310 26 F C 1.020 176.809 175.800 -0.018 0.000 1.098 26 F CA 0.131 58.129 58.000 -0.003 0.000 1.228 26 F CB 1.180 40.194 39.000 0.024 0.000 1.042 26 F HN 0.008 nan 8.300 nan 0.000 0.557 27 G N 2.789 111.615 108.800 0.044 0.000 2.395 27 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.300 27 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.300 27 G C 0.107 175.055 174.900 0.080 0.000 0.998 27 G CA 0.710 45.809 45.100 -0.001 0.000 1.046 27 G HN 0.590 nan 8.290 nan 0.000 0.513 28 I N -2.938 117.719 120.570 0.145 0.000 2.525 28 I HA 0.767 4.936 4.170 -0.002 0.000 0.301 28 I C -1.979 174.274 176.117 0.227 0.000 0.992 28 I CA -3.359 58.036 61.300 0.159 0.000 1.162 28 I CB 1.570 39.650 38.000 0.133 0.000 1.332 28 I HN -0.129 nan 8.210 nan 0.000 0.458 29 P HA 0.063 nan 4.420 nan 0.000 0.267 29 P C 0.010 177.349 177.300 0.065 0.000 1.195 29 P CA 0.034 63.197 63.100 0.106 0.000 0.773 29 P CB 0.468 32.198 31.700 0.050 0.000 0.837 30 R N 0.833 121.299 120.500 -0.056 0.000 2.066 30 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 30 R C 1.861 178.123 176.300 -0.062 0.000 1.131 30 R CA 2.031 58.040 56.100 -0.151 0.000 0.955 30 R CB -1.346 28.804 30.300 -0.250 0.000 0.851 30 R HN 0.610 nan 8.270 nan 0.000 0.432 31 T N -1.877 112.652 114.554 -0.042 0.000 3.163 31 T HA 0.167 4.516 4.350 -0.002 0.000 0.260 31 T C 1.609 176.298 174.700 -0.019 0.000 1.156 31 T CA 0.734 62.817 62.100 -0.028 0.000 1.072 31 T CB 0.282 69.137 68.868 -0.022 0.000 0.937 31 T HN 0.251 nan 8.240 nan 0.000 0.528 32 A N 0.638 123.452 122.820 -0.009 0.000 2.035 32 A HA 0.765 5.083 4.320 -0.002 0.000 0.208 32 A C 2.609 180.182 177.584 -0.017 0.000 1.206 32 A CA 0.680 52.712 52.037 -0.009 0.000 0.773 32 A CB -0.883 18.120 19.000 0.006 0.000 0.878 32 A HN 0.597 nan 8.150 nan 0.000 0.469 33 A N 0.526 123.348 122.820 0.003 0.000 1.873 33 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 33 A C 1.827 179.391 177.584 -0.032 0.000 1.186 33 A CA 1.702 53.742 52.037 0.005 0.000 0.616 33 A CB -0.567 18.473 19.000 0.067 0.000 0.823 33 A HN 0.561 nan 8.150 nan 0.000 0.442 34 E N -0.646 119.539 120.200 -0.024 0.000 2.204 34 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 34 E C 1.616 178.192 176.600 -0.040 0.000 0.990 34 E CA 1.163 57.547 56.400 -0.027 0.000 0.821 34 E CB -0.142 29.546 29.700 -0.020 0.000 0.750 34 E HN 0.782 nan 8.360 nan 0.000 0.477 35 D N 0.517 120.891 120.400 -0.043 0.000 2.183 35 D HA -0.107 4.532 4.640 -0.002 0.000 0.203 35 D C 1.772 178.028 176.300 -0.073 0.000 0.969 35 D CA 0.757 54.730 54.000 -0.046 0.000 0.842 35 D CB 0.025 40.804 40.800 -0.035 0.000 0.957 35 D HN 0.105 nan 8.370 nan 0.000 0.484 36 I N -0.217 120.286 120.570 -0.112 0.000 2.286 36 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 36 I C 2.132 178.079 176.117 -0.283 0.000 1.115 36 I CA 0.547 61.730 61.300 -0.195 0.000 1.392 36 I CB 0.005 37.859 38.000 -0.243 0.000 1.065 36 I HN 0.042 nan 8.210 nan 0.000 0.418 37 V N 0.239 120.008 119.914 -0.242 0.000 2.302 37 V HA -0.239 3.880 4.120 -0.002 0.000 0.243 37 V C 2.796 178.870 176.094 -0.034 0.000 1.036 37 V CA 2.084 64.291 62.300 -0.154 0.000 1.020 37 V CB -1.322 30.471 31.823 -0.050 0.000 0.657 37 V HN 0.556 nan 8.190 nan 0.000 0.453 38 Q N -0.315 119.470 119.800 -0.026 0.000 2.561 38 Q HA 0.056 4.395 4.340 -0.002 0.000 0.217 38 Q C 1.566 177.564 176.000 -0.003 0.000 0.980 38 Q CA 1.655 57.456 55.803 -0.004 0.000 0.927 38 Q CB -1.130 27.605 28.738 -0.006 0.000 0.980 38 Q HN 0.920 nan 8.270 nan 0.000 0.525 39 Q N -1.544 118.249 119.800 -0.011 0.000 2.023 39 Q HA 0.468 4.807 4.340 -0.002 0.000 0.221 39 Q C 0.213 176.220 176.000 0.012 0.000 0.806 39 Q CA 0.326 56.127 55.803 -0.003 0.000 1.052 39 Q CB -0.697 28.033 28.738 -0.015 0.000 1.229 39 Q HN 0.931 nan 8.270 nan 0.000 0.440 40 C N 0.931 120.254 119.300 0.038 0.000 2.273 40 C HA 0.526 4.985 4.460 -0.002 0.000 0.328 40 C C 0.841 175.892 174.990 0.102 0.000 1.275 40 C CA -0.068 59.015 59.018 0.108 0.000 1.704 40 C CB 0.411 28.295 27.740 0.239 0.000 2.326 40 C HN 0.637 nan 8.230 nan 0.000 0.517 41 D N 2.730 123.180 120.400 0.085 0.000 2.218 41 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 41 D C 1.960 178.284 176.300 0.040 0.000 0.976 41 D CA 1.300 55.332 54.000 0.053 0.000 0.853 41 D CB 0.322 41.146 40.800 0.040 0.000 0.939 41 D HN 0.605 nan 8.370 nan 0.000 0.481 42 V N 0.084 120.024 119.914 0.043 0.000 2.951 42 V HA -0.062 4.057 4.120 -0.002 0.000 0.255 42 V C 1.570 177.628 176.094 -0.061 0.000 1.088 42 V CA 0.304 62.570 62.300 -0.056 0.000 1.109 42 V CB -0.360 31.333 31.823 -0.217 0.000 0.724 42 V HN 0.141 nan 8.190 nan 0.000 0.471 61 D N 1.057 121.499 120.400 0.070 0.000 2.552 61 D HA 0.440 5.079 4.640 -0.002 0.000 0.285 61 D C -1.320 175.148 176.300 0.280 0.000 1.206 61 D CA 0.009 54.073 54.000 0.107 0.000 0.826 61 D CB 0.395 41.263 40.800 0.115 0.000 1.179 61 D HN 0.754 nan 8.370 nan 0.000 0.508 62 H N 0.065 119.164 119.070 0.047 0.000 2.539 62 H HA 0.438 4.993 4.556 -0.002 0.000 0.332 62 H C -1.238 174.136 175.328 0.077 0.000 1.031 62 H CA -0.355 55.785 56.048 0.152 0.000 1.206 62 H CB 0.615 30.426 29.762 0.081 0.000 1.446 62 H HN 0.051 nan 8.280 nan 0.000 0.496 63 W N 3.148 124.298 121.300 -0.251 0.000 2.647 63 W HA 0.437 5.096 4.660 -0.002 0.000 0.353 63 W C -0.443 175.903 176.519 -0.289 0.000 1.080 63 W CA -0.773 56.513 57.345 -0.098 0.000 1.208 63 W CB 1.408 31.026 29.460 0.263 0.000 1.396 63 W HN 0.563 nan 8.180 nan 0.000 0.573 64 Q N 1.274 121.137 119.800 0.105 0.000 2.365 64 Q HA 0.700 5.039 4.340 -0.002 0.000 0.269 64 Q C -1.982 173.985 176.000 -0.055 0.000 1.061 64 Q CA -0.808 54.978 55.803 -0.028 0.000 0.816 64 Q CB 2.650 31.360 28.738 -0.046 0.000 1.325 64 Q HN 0.480 nan 8.270 nan 0.000 0.446 65 V N 3.089 122.802 119.914 -0.335 0.000 2.588 65 V HA 0.575 4.694 4.120 -0.002 0.000 0.304 65 V C -1.819 173.970 176.094 -0.509 0.000 1.042 65 V CA -0.209 61.717 62.300 -0.624 0.000 0.877 65 V CB 2.166 33.242 31.823 -1.245 0.000 0.996 65 V HN 1.006 nan 8.190 nan 0.000 0.425 66 D N 3.958 124.165 120.400 -0.322 0.000 2.732 66 D HA 0.495 5.134 4.640 -0.002 0.000 0.229 66 D C -1.596 174.572 176.300 -0.221 0.000 1.152 66 D CA -0.199 53.756 54.000 -0.075 0.000 0.854 66 D CB 1.773 42.678 40.800 0.175 0.000 1.590 66 D HN 0.529 nan 8.370 nan 0.000 0.468 67 Y N 0.497 120.783 120.300 -0.023 0.000 2.319 67 Y HA 0.469 5.017 4.550 -0.002 0.000 0.328 67 Y C 0.701 176.484 175.900 -0.194 0.000 1.133 67 Y CA 0.125 58.128 58.100 -0.161 0.000 1.265 67 Y CB 1.321 39.656 38.460 -0.208 0.000 1.218 67 Y HN 0.130 nan 8.280 nan 0.000 0.508 68 T N 2.256 116.717 114.554 -0.156 0.000 2.906 68 T HA 0.421 4.770 4.350 -0.002 0.000 0.295 68 T C -1.376 173.137 174.700 -0.313 0.000 1.061 68 T CA -0.982 61.024 62.100 -0.157 0.000 1.000 68 T CB 0.846 69.610 68.868 -0.173 0.000 1.103 68 T HN 0.455 nan 8.240 nan 0.000 0.486 69 H N 0.401 119.519 119.070 0.080 0.000 2.524 69 H HA 0.569 5.124 4.556 -0.002 0.000 0.353 69 H C -1.477 173.939 175.328 0.145 0.000 1.136 69 H CA -0.499 55.597 56.048 0.080 0.000 1.193 69 H CB 1.270 31.048 29.762 0.026 0.000 1.558 69 H HN 0.598 nan 8.280 nan 0.000 0.515 70 Y N 2.303 122.665 120.300 0.103 0.000 2.344 70 Y HA 0.200 4.749 4.550 -0.002 0.000 0.328 70 Y C 0.197 176.112 175.900 0.024 0.000 1.067 70 Y CA -0.366 57.782 58.100 0.080 0.000 1.247 70 Y CB 0.127 38.664 38.460 0.128 0.000 1.113 70 Y HN 0.977 nan 8.280 nan 0.000 0.465 71 E N 0.907 120.925 120.200 -0.303 0.000 3.289 71 E HA -0.378 3.970 4.350 -0.002 0.000 0.386 71 E C 0.509 177.069 176.600 -0.066 0.000 1.526 71 E CA 1.873 58.156 56.400 -0.194 0.000 1.519 71 E CB -0.640 28.945 29.700 -0.192 0.000 1.657 71 E HN 0.849 nan 8.360 nan 0.000 0.479 72 D N 1.665 122.030 120.400 -0.059 0.000 2.317 72 D HA -0.016 4.622 4.640 -0.002 0.000 0.211 72 D C 0.133 176.415 176.300 -0.031 0.000 0.966 72 D CA 0.917 54.893 54.000 -0.040 0.000 0.876 72 D CB -0.002 40.767 40.800 -0.051 0.000 0.927 72 D HN 0.114 nan 8.370 nan 0.000 0.519 73 K N 1.078 121.440 120.400 -0.063 0.000 2.205 73 K HA 0.423 4.742 4.320 -0.002 0.000 0.279 73 K C 0.355 176.954 176.600 -0.002 0.000 1.027 73 K CA -0.548 55.671 56.287 -0.113 0.000 0.932 73 K CB 2.091 34.345 32.500 -0.411 0.000 1.032 73 K HN 0.191 nan 8.250 nan 0.000 0.466 74 I N 0.591 121.156 120.570 -0.009 0.000 2.412 74 I HA 0.533 4.702 4.170 -0.002 0.000 0.296 74 I C -0.930 175.196 176.117 0.015 0.000 0.987 74 I CA -0.878 60.401 61.300 -0.034 0.000 1.180 74 I CB 1.031 38.987 38.000 -0.073 0.000 1.340 74 I HN 0.485 nan 8.210 nan 0.000 0.455 75 I N 6.355 126.917 120.570 -0.012 0.000 2.466 75 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 75 I C -0.763 175.303 176.117 -0.085 0.000 1.026 75 I CA -0.795 60.505 61.300 0.000 0.000 1.078 75 I CB 2.045 40.055 38.000 0.017 0.000 1.249 75 I HN 0.500 nan 8.210 nan 0.000 0.429 76 L N 8.156 129.306 121.223 -0.121 0.000 2.319 76 L HA 0.488 4.827 4.340 -0.002 0.000 0.280 76 L C -0.564 176.111 176.870 -0.325 0.000 1.099 76 L CA 0.083 54.717 54.840 -0.344 0.000 0.828 76 L CB 1.098 42.975 42.059 -0.303 0.000 1.150 76 L HN 0.358 nan 8.230 nan 0.000 0.442 77 V N 5.135 124.800 119.914 -0.416 0.000 2.443 77 V HA 0.369 4.488 4.120 -0.002 0.000 0.293 77 V C -1.119 174.841 176.094 -0.223 0.000 1.021 77 V CA -0.573 61.583 62.300 -0.241 0.000 0.848 77 V CB 1.257 32.912 31.823 -0.280 0.000 0.998 77 V HN 0.737 nan 8.190 nan 0.000 0.424 78 W N 3.794 125.067 121.300 -0.045 0.000 2.478 78 W HA 0.759 5.419 4.660 -0.001 0.000 0.318 78 W C -0.539 176.168 176.519 0.314 0.000 1.062 78 W CA -0.946 56.451 57.345 0.087 0.000 1.210 78 W CB 1.459 30.893 29.460 -0.043 0.000 1.325 78 W HN 0.269 nan 8.180 nan 0.000 0.496 79 V N 3.117 123.326 119.914 0.492 0.000 2.444 79 V HA 0.212 4.331 4.120 -0.002 0.000 0.294 79 V C -0.015 176.039 176.094 -0.066 0.000 1.022 79 V CA -1.215 61.212 62.300 0.213 0.000 0.850 79 V CB 1.465 33.356 31.823 0.114 0.000 0.992 79 V HN 0.449 nan 8.190 nan 0.000 0.426 80 E N 2.691 122.517 120.200 -0.624 0.000 2.290 80 E HA 0.137 4.486 4.350 -0.002 0.000 0.277 80 E C 1.020 177.374 176.600 -0.409 0.000 1.035 80 E CA 0.162 55.936 56.400 -1.043 0.000 0.873 80 E CB 1.805 30.613 29.700 -1.488 0.000 1.029 80 E HN 0.878 nan 8.360 nan 0.000 0.419 81 T N 0.954 115.349 114.554 -0.265 0.000 3.081 81 T HA 0.068 4.417 4.350 -0.002 0.000 0.255 81 T C 0.892 175.550 174.700 -0.069 0.000 1.113 81 T CA 0.230 62.272 62.100 -0.097 0.000 1.082 81 T CB 0.133 69.014 68.868 0.022 0.000 0.939 81 T HN 0.339 nan 8.240 nan 0.000 0.506 82 N N 1.500 120.146 118.700 -0.090 0.000 2.405 82 N HA 0.033 4.771 4.740 -0.002 0.000 0.175 82 N C 1.708 177.192 175.510 -0.042 0.000 1.051 82 N CA 1.161 54.179 53.050 -0.052 0.000 0.899 82 N CB 0.279 38.739 38.487 -0.046 0.000 1.000 82 N HN 0.648 nan 8.380 nan 0.000 0.451 83 S N -1.163 114.501 115.700 -0.061 0.000 2.554 83 S HA 0.306 4.774 4.470 -0.002 0.000 0.227 83 S C 1.434 176.013 174.600 -0.034 0.000 1.050 83 S CA 0.539 58.730 58.200 -0.015 0.000 0.927 83 S CB 0.849 64.087 63.200 0.064 0.000 0.859 83 S HN 0.266 nan 8.310 nan 0.000 0.494 84 G N 1.287 110.040 108.800 -0.079 0.000 2.159 84 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.256 84 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.256 84 G C -0.075 174.788 174.900 -0.062 0.000 0.977 84 G CA 0.266 45.328 45.100 -0.062 0.000 0.652 84 G HN 0.722 nan 8.290 nan 0.000 0.531 85 L N 0.975 122.132 121.223 -0.110 0.000 2.490 85 L HA 0.593 4.932 4.340 -0.002 0.000 0.274 85 L C 0.537 177.373 176.870 -0.056 0.000 1.201 85 L CA 0.191 54.969 54.840 -0.104 0.000 0.869 85 L CB 0.414 42.354 42.059 -0.199 0.000 1.123 85 L HN 0.201 nan 8.230 nan 0.000 0.484 86 I N 5.290 125.894 120.570 0.058 0.000 2.404 86 I HA 0.264 4.433 4.170 -0.002 0.000 0.293 86 I C -1.236 175.057 176.117 0.293 0.000 0.992 86 I CA -0.677 60.727 61.300 0.173 0.000 1.149 86 I CB 1.412 39.483 38.000 0.119 0.000 1.315 86 I HN 0.485 nan 8.210 nan 0.000 0.446 87 Y N 6.052 126.510 120.300 0.264 0.000 2.364 87 Y HA 0.833 5.382 4.550 -0.002 0.000 0.340 87 Y C -0.702 175.391 175.900 0.322 0.000 0.975 87 Y CA -1.106 57.144 58.100 0.250 0.000 1.089 87 Y CB 1.634 40.193 38.460 0.166 0.000 1.192 87 Y HN 0.658 nan 8.280 nan 0.000 0.454 88 A N 4.600 127.166 122.820 -0.424 0.000 2.587 88 A HA 0.774 5.093 4.320 -0.002 0.000 0.293 88 A C -1.647 175.698 177.584 -0.398 0.000 1.087 88 A CA -0.700 51.148 52.037 -0.315 0.000 0.692 88 A CB 1.979 20.902 19.000 -0.129 0.000 1.291 88 A HN 0.730 nan 8.150 nan 0.000 0.407 89 E N 0.252 120.323 120.200 -0.215 0.000 2.422 89 E HA 0.364 4.713 4.350 -0.002 0.000 0.289 89 E C -1.003 175.604 176.600 0.011 0.000 0.985 89 E CA -0.570 55.767 56.400 -0.105 0.000 0.812 89 E CB 1.400 31.034 29.700 -0.111 0.000 1.226 89 E HN 0.719 nan 8.360 nan 0.000 0.419 90 R N 2.332 122.883 120.500 0.086 0.000 2.543 90 R HA 0.472 4.811 4.340 -0.002 0.000 0.277 90 R C -1.118 175.243 176.300 0.102 0.000 1.074 90 R CA -0.132 56.052 56.100 0.141 0.000 1.076 90 R CB 0.813 31.258 30.300 0.241 0.000 0.993 90 R HN 0.315 nan 8.270 nan 0.000 0.459 91 V N 4.932 124.902 119.914 0.094 0.000 2.760 91 V HA 0.150 4.268 4.120 -0.002 0.000 0.309 91 V C 0.646 176.784 176.094 0.072 0.000 1.077 91 V CA -0.846 61.517 62.300 0.104 0.000 0.910 91 V CB 2.084 34.004 31.823 0.162 0.000 1.008 91 V HN 0.836 nan 8.190 nan 0.000 0.424 92 K N 2.288 122.725 120.400 0.062 0.000 2.026 92 K HA 0.065 4.384 4.320 -0.002 0.000 0.208 92 K C 0.822 177.430 176.600 0.015 0.000 1.048 92 K CA 1.473 57.780 56.287 0.033 0.000 0.929 92 K CB 0.093 32.611 32.500 0.031 0.000 0.713 92 K HN 0.847 nan 8.250 nan 0.000 0.439 93 G N -0.141 108.668 108.800 0.015 0.000 2.870 93 G HA2 0.310 4.269 3.960 -0.002 0.000 0.299 93 G HA3 0.310 4.269 3.960 -0.002 0.000 0.299 93 G C -1.029 173.809 174.900 -0.103 0.000 1.324 93 G CA -0.546 44.527 45.100 -0.045 0.000 0.808 93 G HN 0.019 nan 8.290 nan 0.000 0.535 94 E N 0.329 120.375 120.200 -0.257 0.000 2.585 94 E HA 0.159 4.507 4.350 -0.002 0.000 0.206 94 E C 0.397 176.822 176.600 -0.293 0.000 1.007 94 E CA -0.197 55.871 56.400 -0.554 0.000 1.028 94 E CB 0.712 29.831 29.700 -0.968 0.000 1.087 94 E HN 0.538 nan 8.360 nan 0.000 0.455 95 T N -2.741 111.752 114.554 -0.102 0.000 2.918 95 T HA 0.151 4.500 4.350 -0.002 0.000 0.302 95 T C 1.468 176.204 174.700 0.059 0.000 1.045 95 T CA -0.158 61.921 62.100 -0.036 0.000 1.114 95 T CB 1.699 70.566 68.868 -0.002 0.000 0.965 95 T HN 0.121 nan 8.240 nan 0.000 0.540 96 G N 0.384 109.222 108.800 0.063 0.000 2.470 96 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 96 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 96 G C 1.307 176.333 174.900 0.211 0.000 1.121 96 G CA 0.890 46.097 45.100 0.178 0.000 0.766 96 G HN 0.884 nan 8.290 nan 0.000 0.553 97 Q N -0.017 119.860 119.800 0.129 0.000 2.079 97 Q HA -0.056 4.283 4.340 -0.002 0.000 0.200 97 Q C 2.316 178.390 176.000 0.123 0.000 0.974 97 Q CA 1.624 57.490 55.803 0.105 0.000 0.840 97 Q CB -0.207 28.569 28.738 0.063 0.000 0.898 97 Q HN 0.613 nan 8.270 nan 0.000 0.430 98 E N -0.622 119.664 120.200 0.144 0.000 2.072 98 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 98 E C 1.626 178.358 176.600 0.219 0.000 0.985 98 E CA 0.947 57.442 56.400 0.158 0.000 0.801 98 E CB -0.210 29.585 29.700 0.160 0.000 0.750 98 E HN 0.444 nan 8.360 nan 0.000 0.452 99 F N 1.599 121.638 119.950 0.149 0.000 2.202 99 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 99 F C 2.069 177.990 175.800 0.201 0.000 1.082 99 F CA 1.445 59.557 58.000 0.187 0.000 1.313 99 F CB 0.027 39.151 39.000 0.207 0.000 1.024 99 F HN -0.096 nan 8.300 nan 0.000 0.495 100 R N -0.533 119.998 120.500 0.051 0.000 2.075 100 R HA -0.072 4.267 4.340 -0.002 0.000 0.226 100 R C 2.211 178.487 176.300 -0.040 0.000 1.114 100 R CA 1.400 57.476 56.100 -0.040 0.000 0.972 100 R CB -0.700 29.638 30.300 0.064 0.000 0.869 100 R HN 0.215 nan 8.270 nan 0.000 0.437 101 V N 1.491 121.416 119.914 0.018 0.000 2.282 101 V HA -0.298 3.821 4.120 -0.002 0.000 0.249 101 V C 2.353 178.475 176.094 0.046 0.000 1.057 101 V CA 1.765 64.084 62.300 0.033 0.000 1.032 101 V CB -0.484 31.373 31.823 0.058 0.000 0.645 101 V HN 0.353 nan 8.190 nan 0.000 0.447 102 Q N -0.630 119.205 119.800 0.059 0.000 2.230 102 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 102 Q C 2.357 178.455 176.000 0.163 0.000 0.963 102 Q CA 1.674 57.570 55.803 0.155 0.000 0.866 102 Q CB -0.549 28.332 28.738 0.238 0.000 0.931 102 Q HN 0.654 nan 8.270 nan 0.000 0.452 103 T N 1.189 115.724 114.554 -0.032 0.000 2.777 103 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 103 T C 1.858 176.666 174.700 0.180 0.000 1.040 103 T CA 0.853 62.985 62.100 0.052 0.000 1.141 103 T CB -0.002 68.774 68.868 -0.153 0.000 0.868 103 T HN 0.129 nan 8.240 nan 0.000 0.444 104 M N 1.260 120.906 119.600 0.076 0.000 2.080 104 M HA -0.063 4.416 4.480 -0.002 0.000 0.260 104 M C 2.106 178.436 176.300 0.049 0.000 1.068 104 M CA 1.711 57.047 55.300 0.059 0.000 1.109 104 M CB -0.900 31.712 32.600 0.021 0.000 1.342 104 M HN 0.246 nan 8.290 nan 0.000 0.405 105 K N -1.547 118.883 120.400 0.049 0.000 2.097 105 K HA -0.206 4.113 4.320 -0.002 0.000 0.205 105 K C 1.857 178.393 176.600 -0.107 0.000 1.050 105 K CA 1.498 57.783 56.287 -0.003 0.000 0.938 105 K CB -0.393 32.153 32.500 0.077 0.000 0.718 105 K HN 0.435 nan 8.250 nan 0.000 0.442 106 W N 0.899 121.998 121.300 -0.335 0.000 2.358 106 W HA -0.249 4.410 4.660 -0.002 0.000 0.303 106 W C 1.961 178.187 176.519 -0.489 0.000 1.208 106 W CA 1.187 58.161 57.345 -0.618 0.000 1.274 106 W CB -0.503 28.196 29.460 -1.268 0.000 1.138 106 W HN 0.084 nan 8.180 nan 0.000 0.515 107 Y N 1.352 121.283 120.300 -0.615 0.000 2.181 107 Y HA -0.202 4.346 4.550 -0.003 0.000 0.288 107 Y C 2.507 178.080 175.900 -0.544 0.000 1.146 107 Y CA 2.988 60.625 58.100 -0.772 0.000 1.164 107 Y CB -0.990 37.239 38.460 -0.385 0.000 0.982 107 Y HN 0.031 nan 8.280 nan 0.000 0.515 108 A N -0.045 122.635 122.820 -0.233 0.000 1.892 108 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 108 A C 2.242 179.530 177.584 -0.494 0.000 1.188 108 A CA 2.294 54.174 52.037 -0.262 0.000 0.631 108 A CB -0.886 18.012 19.000 -0.170 0.000 0.822 108 A HN 0.591 nan 8.150 nan 0.000 0.447 109 M N -2.001 117.166 119.600 -0.723 0.000 2.156 109 M HA 0.088 4.567 4.480 -0.002 0.000 0.264 109 M C 0.856 176.426 176.300 -1.216 0.000 1.067 109 M CA 1.645 56.273 55.300 -1.119 0.000 1.131 109 M CB -0.280 31.304 32.600 -1.694 0.000 1.368 109 M HN 0.339 nan 8.290 nan 0.000 0.416 110 F N -0.860 118.687 119.950 -0.671 0.000 2.767 110 F HA 0.553 5.079 4.527 -0.001 0.000 0.323 110 F C 1.113 176.683 175.800 -0.384 0.000 1.091 110 F CA -0.056 57.699 58.000 -0.408 0.000 1.192 110 F CB -0.575 38.208 39.000 -0.361 0.000 1.056 110 F HN 0.068 nan 8.300 nan 0.000 0.571 111 A N 1.271 123.714 122.820 -0.629 0.000 2.560 111 A HA -0.186 4.133 4.320 -0.002 0.000 0.299 111 A C -2.251 175.042 177.584 -0.485 0.000 1.484 111 A CA -0.068 51.526 52.037 -0.738 0.000 0.749 111 A CB -2.231 16.537 19.000 -0.388 0.000 1.072 111 A HN 0.203 nan 8.150 nan 0.000 0.426 112 P HA 0.186 nan 4.420 nan 0.000 0.271 112 P C 0.703 178.006 177.300 0.005 0.000 1.233 112 P CA 0.089 63.083 63.100 -0.176 0.000 0.789 112 P CB 1.065 32.417 31.700 -0.580 0.000 0.951 113 K N -0.146 120.372 120.400 0.197 0.000 2.262 113 K HA 0.169 4.488 4.320 -0.002 0.000 0.200 113 K C 1.077 177.843 176.600 0.276 0.000 1.058 113 K CA 1.165 57.569 56.287 0.195 0.000 0.974 113 K CB 0.015 32.613 32.500 0.163 0.000 0.910 113 K HN 0.870 nan 8.250 nan 0.000 0.484 114 S N -0.947 114.984 115.700 0.385 0.000 2.588 114 S HA 0.727 5.196 4.470 -0.002 0.000 0.269 114 S C -1.538 173.326 174.600 0.440 0.000 1.157 114 S CA -0.871 57.586 58.200 0.429 0.000 0.824 114 S CB 1.603 65.080 63.200 0.463 0.000 1.126 114 S HN 0.213 nan 8.310 nan 0.000 0.464 115 L N 1.051 122.475 121.223 0.336 0.000 2.472 115 L HA 0.646 4.984 4.340 -0.002 0.000 0.260 115 L C -1.499 175.467 176.870 0.160 0.000 0.963 115 L CA -0.242 54.680 54.840 0.136 0.000 0.829 115 L CB 2.164 44.258 42.059 0.058 0.000 1.348 115 L HN 1.023 nan 8.230 nan 0.000 0.408 116 Q N 2.376 122.182 119.800 0.010 0.000 2.365 116 Q HA 0.879 5.218 4.340 -0.002 0.000 0.269 116 Q C -1.365 174.610 176.000 -0.041 0.000 1.061 116 Q CA -0.583 55.291 55.803 0.118 0.000 0.816 116 Q CB 2.326 31.169 28.738 0.174 0.000 1.325 116 Q HN 0.722 nan 8.270 nan 0.000 0.446 117 S N 0.375 116.071 115.700 -0.007 0.000 2.720 117 S HA 0.500 4.969 4.470 -0.002 0.000 0.287 117 S C -0.735 173.854 174.600 -0.019 0.000 1.168 117 S CA -0.559 57.511 58.200 -0.217 0.000 0.832 117 S CB 1.247 63.963 63.200 -0.806 0.000 1.166 117 S HN 0.826 nan 8.310 nan 0.000 0.493 118 D N 0.211 120.651 120.400 0.066 0.000 2.398 118 D HA 0.203 4.842 4.640 -0.002 0.000 0.264 118 D C 0.042 176.482 176.300 0.233 0.000 1.263 118 D CA -0.514 53.578 54.000 0.153 0.000 1.037 118 D CB -0.111 40.785 40.800 0.161 0.000 1.101 118 D HN 0.468 nan 8.370 nan 0.000 0.551 119 N N -0.900 117.893 118.700 0.155 0.000 2.378 119 N HA 0.205 4.944 4.740 -0.002 0.000 0.243 119 N C 0.332 175.886 175.510 0.073 0.000 1.137 119 N CA -0.095 53.022 53.050 0.113 0.000 0.862 119 N CB 0.295 38.815 38.487 0.056 0.000 1.116 119 N HN 0.542 nan 8.380 nan 0.000 0.499 120 G N 1.722 110.570 108.800 0.079 0.000 2.647 120 G HA2 0.013 3.972 3.960 -0.002 0.000 0.234 120 G HA3 0.013 3.972 3.960 -0.002 0.000 0.234 120 G C -1.196 173.583 174.900 -0.201 0.000 1.252 120 G CA -0.665 44.347 45.100 -0.146 0.000 0.846 120 G HN 0.057 nan 8.290 nan 0.000 0.589 121 P HA -0.228 nan 4.420 nan 0.000 0.215 121 P C 2.238 179.431 177.300 -0.178 0.000 1.163 121 P CA 2.480 65.483 63.100 -0.162 0.000 0.894 121 P CB 0.026 31.628 31.700 -0.165 0.000 0.791 122 A N -1.109 121.510 122.820 -0.335 0.000 1.908 122 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 122 A C 1.867 179.361 177.584 -0.150 0.000 1.181 122 A CA 1.745 53.616 52.037 -0.277 0.000 0.627 122 A CB -1.758 16.991 19.000 -0.418 0.000 0.818 122 A HN 0.101 nan 8.150 nan 0.000 0.445 123 F N -0.941 118.893 119.950 -0.194 0.000 2.661 123 F HA 0.080 4.605 4.527 -0.002 0.000 0.298 123 F C 1.725 177.547 175.800 0.035 0.000 1.137 123 F CA 0.353 58.294 58.000 -0.099 0.000 1.454 123 F CB -0.286 38.650 39.000 -0.105 0.000 1.103 123 F HN 0.055 nan 8.300 nan 0.000 0.577 124 V N -1.464 118.540 119.914 0.150 0.000 3.556 124 V HA 0.397 4.516 4.120 -0.002 0.000 0.287 124 V C 1.189 177.329 176.094 0.077 0.000 1.422 124 V CA -0.030 62.322 62.300 0.086 0.000 1.038 124 V CB -0.682 31.167 31.823 0.043 0.000 0.850 124 V HN 0.117 nan 8.190 nan 0.000 0.437 125 A N 0.519 123.390 122.820 0.086 0.000 2.507 125 A HA 0.054 4.373 4.320 -0.002 0.000 0.235 125 A C 1.456 179.096 177.584 0.093 0.000 1.070 125 A CA 0.515 52.597 52.037 0.075 0.000 0.768 125 A CB 0.138 19.185 19.000 0.079 0.000 1.011 125 A HN 0.482 nan 8.150 nan 0.000 0.502 126 E N 1.179 121.422 120.200 0.071 0.000 2.077 126 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 126 E C 1.997 178.650 176.600 0.087 0.000 0.989 126 E CA 1.360 57.803 56.400 0.071 0.000 0.800 126 E CB -0.044 29.687 29.700 0.051 0.000 0.746 126 E HN 0.765 nan 8.360 nan 0.000 0.452 127 S N -0.208 115.542 115.700 0.083 0.000 2.374 127 S HA -0.217 4.252 4.470 -0.002 0.000 0.227 127 S C 2.151 176.824 174.600 0.122 0.000 1.037 127 S CA 1.894 60.144 58.200 0.083 0.000 1.024 127 S CB -0.512 62.732 63.200 0.073 0.000 0.861 127 S HN 0.611 nan 8.310 nan 0.000 0.456 128 T N -0.481 114.182 114.554 0.181 0.000 2.942 128 T HA 0.003 4.352 4.350 -0.002 0.000 0.265 128 T C 1.704 176.568 174.700 0.274 0.000 1.062 128 T CA 0.953 63.216 62.100 0.271 0.000 1.139 128 T CB -0.346 68.785 68.868 0.437 0.000 0.883 128 T HN 0.344 nan 8.240 nan 0.000 0.468 129 Q N 0.327 120.258 119.800 0.219 0.000 2.124 129 Q HA 0.069 4.408 4.340 -0.002 0.000 0.202 129 Q C 2.340 178.442 176.000 0.169 0.000 0.977 129 Q CA 1.400 57.318 55.803 0.191 0.000 0.850 129 Q CB -0.327 28.485 28.738 0.123 0.000 0.901 129 Q HN 0.545 nan 8.270 nan 0.000 0.429 130 L N -0.295 121.011 121.223 0.139 0.000 2.072 130 L HA -0.157 4.182 4.340 -0.002 0.000 0.205 130 L C 2.271 179.228 176.870 0.145 0.000 1.079 130 L CA 0.375 55.289 54.840 0.124 0.000 0.752 130 L CB -0.326 41.785 42.059 0.087 0.000 0.906 130 L HN 0.277 nan 8.230 nan 0.000 0.436 131 L N -0.562 120.736 121.223 0.125 0.000 2.083 131 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 131 L C 2.506 179.484 176.870 0.181 0.000 1.083 131 L CA 1.719 56.628 54.840 0.114 0.000 0.752 131 L CB -0.351 41.745 42.059 0.062 0.000 0.899 131 L HN 0.160 nan 8.230 nan 0.000 0.433 132 M N -0.785 118.943 119.600 0.213 0.000 2.108 132 M HA -0.209 4.270 4.480 -0.002 0.000 0.261 132 M C 2.420 178.836 176.300 0.193 0.000 1.066 132 M CA 1.531 56.973 55.300 0.236 0.000 1.107 132 M CB -1.173 31.622 32.600 0.325 0.000 1.356 132 M HN 0.164 nan 8.290 nan 0.000 0.406 133 K N -0.827 119.681 120.400 0.180 0.000 2.057 133 K HA -0.159 4.159 4.320 -0.002 0.000 0.206 133 K C 1.932 178.607 176.600 0.124 0.000 1.050 133 K CA 1.094 57.466 56.287 0.141 0.000 0.935 133 K CB -1.121 31.455 32.500 0.127 0.000 0.715 133 K HN 0.507 nan 8.250 nan 0.000 0.439 134 Y N 1.082 121.391 120.300 0.015 0.000 2.128 134 Y HA -0.147 4.402 4.550 -0.003 0.000 0.284 134 Y C 1.753 177.605 175.900 -0.079 0.000 1.154 134 Y CA 1.804 59.890 58.100 -0.024 0.000 1.149 134 Y CB -0.143 38.301 38.460 -0.027 0.000 0.976 134 Y HN 0.033 nan 8.280 nan 0.000 0.505 135 L N -0.448 120.800 121.223 0.043 0.000 2.554 135 L HA 0.140 4.479 4.340 -0.002 0.000 0.226 135 L C 1.426 178.213 176.870 -0.139 0.000 1.137 135 L CA 0.568 55.273 54.840 -0.226 0.000 0.863 135 L CB -0.797 41.019 42.059 -0.406 0.000 0.985 135 L HN 0.459 nan 8.230 nan 0.000 0.451 136 G N 1.712 110.503 108.800 -0.014 0.000 2.333 136 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.296 136 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.296 136 G C -0.194 174.776 174.900 0.117 0.000 1.059 136 G CA -0.047 45.078 45.100 0.041 0.000 1.050 136 G HN 0.308 nan 8.290 nan 0.000 0.508 137 I N -0.299 120.369 120.570 0.164 0.000 2.404 137 I HA 0.341 4.510 4.170 -0.002 0.000 0.293 137 I C 0.494 176.759 176.117 0.246 0.000 0.992 137 I CA -0.821 60.625 61.300 0.243 0.000 1.149 137 I CB 1.914 40.107 38.000 0.322 0.000 1.315 137 I HN 0.281 nan 8.210 nan 0.000 0.446 138 E N 6.425 126.775 120.200 0.250 0.000 2.105 138 E HA 0.094 4.443 4.350 -0.002 0.000 0.285 138 E C -0.825 175.972 176.600 0.328 0.000 1.055 138 E CA -0.296 56.251 56.400 0.246 0.000 0.843 138 E CB 0.504 30.324 29.700 0.201 0.000 1.067 138 E HN 0.594 nan 8.360 nan 0.000 0.398 139 H N 3.987 123.169 119.070 0.187 0.000 2.623 139 H HA 0.234 4.789 4.556 -0.002 0.000 0.299 139 H C -0.968 174.445 175.328 0.140 0.000 1.052 139 H CA -0.908 55.247 56.048 0.178 0.000 1.231 139 H CB 0.892 30.763 29.762 0.183 0.000 1.389 139 H HN 0.380 nan 8.280 nan 0.000 0.469 140 T N 4.690 119.450 114.554 0.342 0.000 2.749 140 T HA 0.122 4.471 4.350 -0.002 0.000 0.295 140 T C 0.152 174.883 174.700 0.051 0.000 0.936 140 T CA -0.520 61.673 62.100 0.153 0.000 1.060 140 T CB 0.773 69.756 68.868 0.192 0.000 0.904 140 T HN 0.654 nan 8.240 nan 0.000 0.500 141 T N 0.223 114.718 114.554 -0.098 0.000 2.829 141 T HA 0.694 5.043 4.350 -0.002 0.000 0.282 141 T C 0.427 175.133 174.700 0.010 0.000 0.990 141 T CA -0.623 61.426 62.100 -0.084 0.000 1.028 141 T CB 1.362 70.140 68.868 -0.149 0.000 0.951 141 T HN 1.069 nan 8.240 nan 0.000 0.460 142 G N 2.353 111.179 108.800 0.043 0.000 3.436 142 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.685 142 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.685 142 G C -0.494 174.449 174.900 0.072 0.000 1.039 142 G CA -1.070 44.065 45.100 0.059 0.000 0.879 142 G HN 0.996 nan 8.290 nan 0.000 0.478 143 I N 4.592 125.205 120.570 0.072 0.000 2.505 143 I HA 0.181 4.350 4.170 -0.002 0.000 0.287 143 I C -1.123 175.052 176.117 0.097 0.000 1.104 143 I CA -1.359 59.986 61.300 0.075 0.000 1.387 143 I CB 0.707 38.737 38.000 0.049 0.000 1.404 143 I HN 0.319 nan 8.210 nan 0.000 0.528 144 P HA -0.101 nan 4.420 nan 0.000 0.269 144 P C -0.982 176.413 177.300 0.159 0.000 1.215 144 P CA -0.339 62.842 63.100 0.136 0.000 0.780 144 P CB 0.341 32.111 31.700 0.116 0.000 0.898 145 W N 3.387 124.700 121.300 0.022 0.000 2.419 145 W HA 0.302 4.961 4.660 -0.002 0.000 0.312 145 W C -0.180 176.347 176.519 0.013 0.000 1.323 145 W CA 0.348 57.702 57.345 0.016 0.000 1.293 145 W CB 0.088 29.555 29.460 0.012 0.000 1.324 145 W HN 0.203 nan 8.180 nan 0.000 0.512 146 N N 7.760 126.130 118.700 -0.549 0.000 3.151 146 N HA 0.106 4.845 4.740 -0.002 0.000 0.219 146 N C -2.341 172.842 175.510 -0.545 0.000 1.434 146 N CA -1.014 51.753 53.050 -0.472 0.000 0.767 146 N CB 1.314 39.700 38.487 -0.168 0.000 1.564 146 N HN 0.069 nan 8.380 nan 0.000 0.612 147 P HA -0.101 nan 4.420 nan 0.000 0.216 147 P C 1.207 178.341 177.300 -0.278 0.000 1.150 147 P CA 1.306 64.095 63.100 -0.519 0.000 0.837 147 P CB 0.624 32.024 31.700 -0.501 0.000 0.786 148 Q N -1.121 118.542 119.800 -0.228 0.000 2.049 148 Q HA -0.109 4.229 4.340 -0.002 0.000 0.198 148 Q C 2.417 178.346 176.000 -0.119 0.000 0.971 148 Q CA 1.617 57.337 55.803 -0.138 0.000 0.833 148 Q CB -0.667 28.009 28.738 -0.105 0.000 0.896 148 Q HN 0.129 nan 8.270 nan 0.000 0.434 149 S N 0.220 115.847 115.700 -0.122 0.000 2.370 149 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 149 S C 1.816 176.354 174.600 -0.104 0.000 1.033 149 S CA 1.534 59.682 58.200 -0.087 0.000 1.011 149 S CB -0.022 63.144 63.200 -0.057 0.000 0.852 149 S HN 0.339 nan 8.310 nan 0.000 0.457 150 Q N 0.074 119.788 119.800 -0.143 0.000 2.172 150 Q HA 0.116 4.454 4.340 -0.002 0.000 0.200 150 Q C 2.498 178.423 176.000 -0.124 0.000 0.964 150 Q CA 1.210 56.929 55.803 -0.139 0.000 0.855 150 Q CB -0.311 28.327 28.738 -0.166 0.000 0.918 150 Q HN 0.673 nan 8.270 nan 0.000 0.444 151 A N 0.885 123.635 122.820 -0.117 0.000 1.930 151 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 151 A C 2.035 179.575 177.584 -0.074 0.000 1.175 151 A CA 0.970 52.956 52.037 -0.085 0.000 0.627 151 A CB -0.545 18.410 19.000 -0.075 0.000 0.815 151 A HN 0.353 nan 8.150 nan 0.000 0.443 152 L N 0.090 121.267 121.223 -0.077 0.000 2.012 152 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 152 L C 2.328 179.153 176.870 -0.074 0.000 1.073 152 L CA 2.116 56.920 54.840 -0.061 0.000 0.748 152 L CB -0.567 41.457 42.059 -0.057 0.000 0.891 152 L HN 0.146 nan 8.230 nan 0.000 0.431 153 V N -0.372 119.467 119.914 -0.125 0.000 2.427 153 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 153 V C 2.572 178.466 176.094 -0.332 0.000 1.051 153 V CA 1.900 64.061 62.300 -0.232 0.000 1.048 153 V CB -0.655 30.995 31.823 -0.288 0.000 0.666 153 V HN 0.574 nan 8.190 nan 0.000 0.456 154 E N 0.436 120.508 120.200 -0.212 0.000 2.051 154 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 154 E C 2.508 179.095 176.600 -0.022 0.000 0.991 154 E CA 1.755 58.080 56.400 -0.124 0.000 0.799 154 E CB -0.082 29.573 29.700 -0.075 0.000 0.748 154 E HN 0.568 nan 8.360 nan 0.000 0.449 155 R N 0.102 120.593 120.500 -0.016 0.000 2.115 155 R HA -0.050 4.288 4.340 -0.002 0.000 0.226 155 R C 2.223 178.555 176.300 0.054 0.000 1.100 155 R CA 1.717 57.830 56.100 0.021 0.000 0.980 155 R CB -1.520 28.785 30.300 0.009 0.000 0.875 155 R HN 0.184 nan 8.270 nan 0.000 0.445 156 T N 0.011 114.600 114.554 0.057 0.000 2.737 156 T HA -0.093 4.255 4.350 -0.002 0.000 0.265 156 T C 1.771 176.595 174.700 0.207 0.000 1.038 156 T CA 1.377 63.545 62.100 0.113 0.000 1.144 156 T CB -0.376 68.563 68.868 0.118 0.000 0.866 156 T HN 0.650 nan 8.240 nan 0.000 0.434 157 H N 1.176 120.262 119.070 0.027 0.000 2.352 157 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 157 H C 2.456 177.817 175.328 0.055 0.000 1.097 157 H CA 1.222 57.293 56.048 0.038 0.000 1.311 157 H CB -0.334 29.450 29.762 0.037 0.000 1.377 157 H HN 0.278 nan 8.280 nan 0.000 0.504 158 Q N 0.036 119.944 119.800 0.180 0.000 2.046 158 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 158 Q C 1.824 177.886 176.000 0.104 0.000 0.975 158 Q CA 1.806 57.683 55.803 0.125 0.000 0.836 158 Q CB 0.017 28.811 28.738 0.094 0.000 0.896 158 Q HN 0.455 nan 8.270 nan 0.000 0.428 159 T N 1.985 116.594 114.554 0.092 0.000 2.867 159 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 159 T C 1.826 176.566 174.700 0.067 0.000 1.057 159 T CA 0.960 63.106 62.100 0.076 0.000 1.136 159 T CB -0.199 68.710 68.868 0.068 0.000 0.874 159 T HN 0.180 nan 8.240 nan 0.000 0.466 160 L N 1.104 122.367 121.223 0.066 0.000 1.994 160 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 160 L C 2.316 179.197 176.870 0.019 0.000 1.071 160 L CA 1.874 56.729 54.840 0.024 0.000 0.745 160 L CB -0.406 41.653 42.059 -0.001 0.000 0.892 160 L HN 0.009 nan 8.230 nan 0.000 0.431 161 K N -0.364 120.083 120.400 0.078 0.000 2.032 161 K HA -0.234 4.085 4.320 -0.002 0.000 0.209 161 K C 2.177 178.877 176.600 0.167 0.000 1.048 161 K CA 1.821 58.209 56.287 0.168 0.000 0.927 161 K CB -0.407 32.227 32.500 0.223 0.000 0.712 161 K HN 0.509 nan 8.250 nan 0.000 0.441 162 N N -0.148 118.625 118.700 0.121 0.000 2.188 162 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 162 N C 1.228 176.782 175.510 0.073 0.000 1.018 162 N CA 1.642 54.755 53.050 0.105 0.000 0.858 162 N CB 0.055 38.594 38.487 0.086 0.000 0.989 162 N HN 0.099 nan 8.380 nan 0.000 0.426 163 T N 1.634 116.218 114.554 0.051 0.000 2.857 163 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 163 T C 1.860 176.560 174.700 0.000 0.000 1.048 163 T CA 0.256 62.377 62.100 0.034 0.000 1.139 163 T CB -0.209 68.685 68.868 0.044 0.000 0.874 163 T HN 0.088 nan 8.240 nan 0.000 0.455 164 L N 1.843 123.033 121.223 -0.056 0.000 2.042 164 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 164 L C 2.374 179.189 176.870 -0.092 0.000 1.076 164 L CA 1.821 56.556 54.840 -0.176 0.000 0.749 164 L CB -0.811 41.007 42.059 -0.402 0.000 0.893 164 L HN 0.312 nan 8.230 nan 0.000 0.432 165 E N -0.715 119.509 120.200 0.041 0.000 2.150 165 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 165 E C 2.023 178.671 176.600 0.080 0.000 0.985 165 E CA 1.074 57.574 56.400 0.167 0.000 0.814 165 E CB 0.040 29.883 29.700 0.238 0.000 0.752 165 E HN 0.555 nan 8.360 nan 0.000 0.466 166 K N 0.173 120.583 120.400 0.016 0.000 2.057 166 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 166 K C 2.185 178.769 176.600 -0.027 0.000 1.050 166 K CA 1.144 57.389 56.287 -0.068 0.000 0.935 166 K CB -0.042 32.347 32.500 -0.184 0.000 0.715 166 K HN 0.229 nan 8.250 nan 0.000 0.439 167 L N 0.747 122.000 121.223 0.050 0.000 2.341 167 L HA 0.008 4.347 4.340 -0.002 0.000 0.214 167 L C 2.260 179.275 176.870 0.242 0.000 1.115 167 L CA 0.316 55.264 54.840 0.180 0.000 0.820 167 L CB -0.326 41.878 42.059 0.242 0.000 0.944 167 L HN 0.144 nan 8.230 nan 0.000 0.452 168 I N 1.166 121.822 120.570 0.143 0.000 2.151 168 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 168 I C -0.104 176.114 176.117 0.169 0.000 1.080 168 I CA 1.585 62.987 61.300 0.172 0.000 1.339 168 I CB -1.524 36.587 38.000 0.185 0.000 1.039 168 I HN 0.249 nan 8.210 nan 0.000 0.409 169 P HA -0.156 nan 4.420 nan 0.000 0.221 169 P C 1.639 178.951 177.300 0.021 0.000 1.145 169 P CA 1.610 64.749 63.100 0.065 0.000 0.795 169 P CB -0.080 31.642 31.700 0.037 0.000 0.775 170 M N -2.662 116.939 119.600 0.001 0.000 2.506 170 M HA 0.085 4.564 4.480 -0.002 0.000 0.260 170 M C 0.206 176.257 176.300 -0.415 0.000 1.104 170 M CA 0.846 56.013 55.300 -0.222 0.000 1.112 170 M CB 0.000 32.400 32.600 -0.334 0.000 1.401 170 M HN -0.205 nan 8.290 nan 0.000 0.473 171 F N -1.275 118.679 119.950 0.006 0.000 2.579 171 F HA 0.305 4.831 4.527 -0.002 0.000 0.324 171 F C 1.039 176.856 175.800 0.028 0.000 1.058 171 F CA -0.924 57.082 58.000 0.010 0.000 0.944 171 F CB 0.728 39.729 39.000 0.002 0.000 1.245 171 F HN -0.148 nan 8.300 nan 0.000 0.477 172 N N 0.604 119.453 118.700 0.248 0.000 2.220 172 N HA 0.069 4.808 4.740 -0.002 0.000 0.182 172 N C 0.161 175.773 175.510 0.169 0.000 1.023 172 N CA 0.525 53.672 53.050 0.162 0.000 0.856 172 N CB 0.196 38.751 38.487 0.114 0.000 0.997 172 N HN 0.594 nan 8.380 nan 0.000 0.429 173 A N 0.172 123.093 122.820 0.169 0.000 2.304 173 A HA 0.289 4.607 4.320 -0.002 0.000 0.301 173 A C 0.481 178.149 177.584 0.139 0.000 1.132 173 A CA -0.584 51.539 52.037 0.144 0.000 0.819 173 A CB 0.358 19.421 19.000 0.104 0.000 1.094 173 A HN 0.369 nan 8.150 nan 0.000 0.492 174 F N 1.270 121.237 119.950 0.027 0.000 2.126 174 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 174 F C 1.875 177.640 175.800 -0.059 0.000 1.096 174 F CA 2.592 60.589 58.000 -0.006 0.000 1.255 174 F CB -0.096 38.910 39.000 0.009 0.000 0.997 174 F HN 0.761 nan 8.300 nan 0.000 0.479 175 E N 0.277 120.475 120.200 -0.003 0.000 2.070 175 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 175 E C 2.397 178.856 176.600 -0.235 0.000 1.004 175 E CA 1.842 58.181 56.400 -0.102 0.000 0.805 175 E CB -0.897 28.813 29.700 0.016 0.000 0.744 175 E HN 0.326 nan 8.360 nan 0.000 0.451 176 S N 0.543 116.112 115.700 -0.217 0.000 2.359 176 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 176 S C 2.100 176.209 174.600 -0.820 0.000 1.035 176 S CA 1.215 59.176 58.200 -0.399 0.000 1.018 176 S CB -0.571 62.488 63.200 -0.236 0.000 0.876 176 S HN 0.447 nan 8.310 nan 0.000 0.448 177 A N 1.465 123.845 122.820 -0.734 0.000 1.883 177 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 177 A C 2.133 179.365 177.584 -0.586 0.000 1.186 177 A CA 1.490 53.105 52.037 -0.703 0.000 0.624 177 A CB -0.798 18.005 19.000 -0.329 0.000 0.822 177 A HN 0.394 nan 8.150 nan 0.000 0.444 178 L N -0.153 120.668 121.223 -0.670 0.000 2.012 178 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 178 L C 2.730 179.408 176.870 -0.320 0.000 1.073 178 L CA 2.221 56.743 54.840 -0.531 0.000 0.748 178 L CB -1.110 40.609 42.059 -0.567 0.000 0.891 178 L HN 0.384 nan 8.230 nan 0.000 0.431 179 A N -0.547 122.090 122.820 -0.305 0.000 1.865 179 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 179 A C 2.399 179.882 177.584 -0.168 0.000 1.191 179 A CA 1.877 53.800 52.037 -0.190 0.000 0.623 179 A CB -1.684 17.217 19.000 -0.166 0.000 0.826 179 A HN 0.527 nan 8.150 nan 0.000 0.444 180 G N -1.168 107.477 108.800 -0.258 0.000 2.505 180 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.220 180 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.220 180 G C 1.570 176.492 174.900 0.036 0.000 1.145 180 G CA 1.821 46.908 45.100 -0.022 0.000 0.761 180 G HN 0.458 nan 8.290 nan 0.000 0.571 181 T N 1.458 115.974 114.554 -0.064 0.000 2.708 181 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 181 T C 2.439 177.125 174.700 -0.024 0.000 1.037 181 T CA 1.190 63.272 62.100 -0.030 0.000 1.146 181 T CB -0.256 68.553 68.868 -0.098 0.000 0.865 181 T HN 0.218 nan 8.240 nan 0.000 0.435 182 L N 0.282 121.476 121.223 -0.048 0.000 2.079 182 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 182 L C 2.469 179.302 176.870 -0.062 0.000 1.081 182 L CA 1.192 56.018 54.840 -0.025 0.000 0.752 182 L CB -0.792 41.273 42.059 0.010 0.000 0.896 182 L HN 0.262 nan 8.230 nan 0.000 0.433 183 I N -0.308 120.192 120.570 -0.118 0.000 2.127 183 I HA -0.305 3.864 4.170 -0.002 0.000 0.241 183 I C 2.608 178.574 176.117 -0.252 0.000 1.075 183 I CA 1.806 62.947 61.300 -0.266 0.000 1.334 183 I CB -0.708 36.986 38.000 -0.510 0.000 1.040 183 I HN 0.269 nan 8.210 nan 0.000 0.405 184 T N 1.551 116.029 114.554 -0.127 0.000 2.607 184 T HA -0.200 4.148 4.350 -0.002 0.000 0.267 184 T C 1.901 176.596 174.700 -0.008 0.000 1.049 184 T CA 1.587 63.684 62.100 -0.005 0.000 1.162 184 T CB -0.471 68.481 68.868 0.141 0.000 0.863 184 T HN 0.253 nan 8.240 nan 0.000 0.424 185 L N 0.515 121.738 121.223 0.001 0.000 2.156 185 L HA 0.013 4.351 4.340 -0.002 0.000 0.208 185 L C 2.368 179.236 176.870 -0.003 0.000 1.095 185 L CA 0.898 55.746 54.840 0.014 0.000 0.770 185 L CB -0.444 41.629 42.059 0.024 0.000 0.914 185 L HN 0.203 nan 8.230 nan 0.000 0.439 186 N N -0.498 118.187 118.700 -0.025 0.000 2.409 186 N HA 0.121 4.859 4.740 -0.002 0.000 0.174 186 N C 1.706 177.190 175.510 -0.043 0.000 1.037 186 N CA 0.879 53.915 53.050 -0.024 0.000 0.898 186 N CB 0.739 39.215 38.487 -0.018 0.000 1.010 186 N HN 0.291 nan 8.380 nan 0.000 0.445 187 I N -0.261 120.259 120.570 -0.083 0.000 3.673 187 I HA 0.067 4.236 4.170 -0.002 0.000 0.281 187 I C 1.453 177.501 176.117 -0.116 0.000 1.182 187 I CA 0.160 61.394 61.300 -0.110 0.000 1.391 187 I CB 0.337 38.233 38.000 -0.173 0.000 1.383 187 I HN -0.201 nan 8.210 nan 0.000 0.456 188 K N 1.291 121.610 120.400 -0.135 0.000 2.186 188 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 188 K C 1.076 177.671 176.600 -0.008 0.000 1.052 188 K CA 0.313 56.547 56.287 -0.088 0.000 0.965 188 K CB -0.341 32.101 32.500 -0.096 0.000 0.746 188 K HN 0.151 nan 8.250 nan 0.000 0.457 189 R N 2.270 122.772 120.500 0.003 0.000 2.484 189 R HA -0.018 4.321 4.340 -0.002 0.000 0.293 189 R C -0.643 175.664 176.300 0.012 0.000 1.023 189 R CA 0.488 56.607 56.100 0.032 0.000 1.037 189 R CB 0.367 30.687 30.300 0.033 0.000 0.951 189 R HN -0.250 nan 8.270 nan 0.000 0.418 190 K N 3.348 123.762 120.400 0.023 0.000 2.463 190 K HA 0.328 4.647 4.320 -0.002 0.000 0.255 190 K C -0.228 176.382 176.600 0.017 0.000 0.942 190 K CA -0.596 55.693 56.287 0.003 0.000 0.814 190 K CB 2.161 34.651 32.500 -0.016 0.000 1.122 190 K HN 0.874 nan 8.250 nan 0.000 0.425 191 G N 0.548 109.352 108.800 0.005 0.000 2.695 191 G HA2 0.489 4.448 3.960 -0.002 0.000 0.213 191 G HA3 0.489 4.448 3.960 -0.002 0.000 0.213 191 G C 0.731 175.631 174.900 0.000 0.000 1.406 191 G CA 0.084 45.190 45.100 0.010 0.000 1.049 191 G HN 0.589 nan 8.290 nan 0.000 0.573 192 G N -0.299 108.499 108.800 -0.003 0.000 2.669 192 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.365 192 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.365 192 G C 1.321 176.211 174.900 -0.016 0.000 1.119 192 G CA 1.347 46.438 45.100 -0.015 0.000 0.908 192 G HN 0.829 nan 8.290 nan 0.000 0.615 193 L N 1.591 122.790 121.223 -0.040 0.000 2.513 193 L HA 0.435 4.774 4.340 -0.002 0.000 0.222 193 L C 1.577 178.414 176.870 -0.056 0.000 1.096 193 L CA 0.506 55.319 54.840 -0.046 0.000 0.857 193 L CB -0.063 41.957 42.059 -0.065 0.000 1.026 193 L HN 0.636 nan 8.230 nan 0.000 0.469 194 G N -0.244 108.517 108.800 -0.064 0.000 2.591 194 G HA2 0.541 4.500 3.960 -0.002 0.000 0.306 194 G HA3 0.541 4.500 3.960 -0.002 0.000 0.306 194 G C -0.861 174.002 174.900 -0.063 0.000 1.334 194 G CA -0.189 44.879 45.100 -0.053 0.000 0.981 194 G HN -0.065 nan 8.290 nan 0.000 0.491 195 T N -1.469 113.051 114.554 -0.057 0.000 2.863 195 T HA 0.717 5.066 4.350 -0.002 0.000 0.285 195 T C 0.497 175.175 174.700 -0.036 0.000 1.009 195 T CA -0.398 61.667 62.100 -0.058 0.000 0.989 195 T CB 1.569 70.388 68.868 -0.081 0.000 1.004 195 T HN 1.025 nan 8.240 nan 0.000 0.455 196 S N 2.100 117.783 115.700 -0.029 0.000 2.645 196 S HA 0.444 4.913 4.470 -0.002 0.000 0.266 196 S C -1.775 172.826 174.600 0.002 0.000 1.258 196 S CA -1.267 56.924 58.200 -0.016 0.000 0.990 196 S CB 0.669 63.855 63.200 -0.024 0.000 0.967 196 S HN 0.464 nan 8.310 nan 0.000 0.556 197 P HA -0.170 nan 4.420 nan 0.000 0.214 197 P C 1.744 179.081 177.300 0.062 0.000 1.163 197 P CA 1.376 64.489 63.100 0.022 0.000 0.889 197 P CB -0.090 31.613 31.700 0.005 0.000 0.790 198 M N -0.644 118.983 119.600 0.046 0.000 2.106 198 M HA -0.220 4.258 4.480 -0.002 0.000 0.259 198 M C 1.342 177.723 176.300 0.135 0.000 1.068 198 M CA 1.943 57.295 55.300 0.088 0.000 1.100 198 M CB -0.591 32.029 32.600 0.033 0.000 1.351 198 M HN -0.179 nan 8.290 nan 0.000 0.404 199 D N 0.515 120.960 120.400 0.075 0.000 2.133 199 D HA -0.202 4.436 4.640 -0.002 0.000 0.192 199 D C 1.831 178.204 176.300 0.122 0.000 1.001 199 D CA 1.803 55.847 54.000 0.073 0.000 0.844 199 D CB -0.454 40.352 40.800 0.009 0.000 0.944 199 D HN 0.487 nan 8.370 nan 0.000 0.447 200 I N -0.266 120.369 120.570 0.108 0.000 2.233 200 I HA -0.188 3.981 4.170 -0.002 0.000 0.243 200 I C 2.262 178.486 176.117 0.178 0.000 1.093 200 I CA 0.382 61.758 61.300 0.127 0.000 1.380 200 I CB -0.268 37.768 38.000 0.061 0.000 1.067 200 I HN -0.116 nan 8.210 nan 0.000 0.413 201 F N 2.019 121.990 119.950 0.034 0.000 2.087 201 F HA -0.302 4.224 4.527 -0.002 0.000 0.299 201 F C 2.354 178.185 175.800 0.052 0.000 1.100 201 F CA 1.799 59.812 58.000 0.021 0.000 1.226 201 F CB -0.064 38.945 39.000 0.015 0.000 0.983 201 F HN -0.092 nan 8.300 nan 0.000 0.479 202 I N -0.478 120.240 120.570 0.246 0.000 2.202 202 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 202 I C 2.427 178.575 176.117 0.052 0.000 1.091 202 I CA 1.416 62.802 61.300 0.143 0.000 1.368 202 I CB -1.634 36.469 38.000 0.170 0.000 1.058 202 I HN 0.232 nan 8.210 nan 0.000 0.410 203 F N 2.917 122.846 119.950 -0.036 0.000 2.126 203 F HA -0.263 4.262 4.527 -0.002 0.000 0.299 203 F C 2.297 178.041 175.800 -0.093 0.000 1.096 203 F CA 1.806 59.774 58.000 -0.053 0.000 1.255 203 F CB -0.416 38.561 39.000 -0.038 0.000 0.997 203 F HN 0.107 nan 8.300 nan 0.000 0.479 204 N N 0.670 119.307 118.700 -0.106 0.000 2.120 204 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 204 N C 1.842 177.157 175.510 -0.325 0.000 1.024 204 N CA 1.131 54.032 53.050 -0.249 0.000 0.852 204 N CB -0.391 37.998 38.487 -0.164 0.000 1.003 204 N HN 0.225 nan 8.380 nan 0.000 0.424 205 K N 1.112 121.301 120.400 -0.352 0.000 2.009 205 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 205 K C 1.966 178.423 176.600 -0.238 0.000 1.049 205 K CA 1.147 57.252 56.287 -0.305 0.000 0.929 205 K CB -0.470 31.849 32.500 -0.300 0.000 0.714 205 K HN 0.271 nan 8.250 nan 0.000 0.440 206 E N 1.034 121.093 120.200 -0.235 0.000 2.110 206 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 206 E C 1.920 178.356 176.600 -0.274 0.000 0.988 206 E CA 1.320 57.593 56.400 -0.212 0.000 0.804 206 E CB 0.022 29.626 29.700 -0.161 0.000 0.745 206 E HN 0.129 nan 8.360 nan 0.000 0.458 207 Q N 0.392 119.932 119.800 -0.434 0.000 2.084 207 Q HA -0.195 4.143 4.340 -0.002 0.000 0.202 207 Q C 2.111 177.962 176.000 -0.249 0.000 0.978 207 Q CA 1.713 57.271 55.803 -0.408 0.000 0.844 207 Q CB -0.541 27.834 28.738 -0.605 0.000 0.898 207 Q HN 0.547 nan 8.270 nan 0.000 0.426 208 Q N 0.516 120.179 119.800 -0.229 0.000 2.096 208 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 208 Q C 2.186 178.109 176.000 -0.127 0.000 0.982 208 Q CA 1.288 56.996 55.803 -0.158 0.000 0.850 208 Q CB -0.006 28.641 28.738 -0.152 0.000 0.901 208 Q HN 0.229 nan 8.270 nan 0.000 0.422 209 R N 0.230 120.651 120.500 -0.132 0.000 2.096 209 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 209 R C 2.092 178.338 176.300 -0.090 0.000 1.127 209 R CA 1.059 57.098 56.100 -0.101 0.000 0.968 209 R CB -0.204 30.038 30.300 -0.097 0.000 0.861 209 R HN 0.362 nan 8.270 nan 0.000 0.440 210 I N 0.593 121.100 120.570 -0.105 0.000 3.083 210 I HA -0.212 3.956 4.170 -0.002 0.000 0.273 210 I C 1.593 177.665 176.117 -0.074 0.000 1.297 210 I CA 1.130 62.377 61.300 -0.088 0.000 1.452 210 I CB 0.004 37.943 38.000 -0.102 0.000 1.078 210 I HN 0.355 nan 8.210 nan 0.000 0.484 211 Q N -0.623 119.130 119.800 -0.078 0.000 2.402 211 Q HA -0.028 4.311 4.340 -0.002 0.000 0.231 211 Q C 1.905 177.874 176.000 -0.050 0.000 0.888 211 Q CA 0.170 55.935 55.803 -0.063 0.000 0.938 211 Q CB 0.390 29.086 28.738 -0.069 0.000 1.086 211 Q HN 0.384 nan 8.270 nan 0.000 0.543 212 Q N 0.648 120.417 119.800 -0.052 0.000 2.364 212 Q HA -0.202 4.137 4.340 -0.002 0.000 0.207 212 Q C 1.920 177.898 176.000 -0.037 0.000 0.970 212 Q CA 1.335 57.113 55.803 -0.042 0.000 0.888 212 Q CB 0.189 28.901 28.738 -0.042 0.000 0.951 212 Q HN 0.419 nan 8.270 nan 0.000 0.469 213 Q N -0.545 119.231 119.800 -0.040 0.000 2.062 213 Q HA -0.017 4.322 4.340 -0.002 0.000 0.196 213 Q C 0.641 176.623 176.000 -0.030 0.000 0.967 213 Q CA 1.145 56.928 55.803 -0.034 0.000 0.832 213 Q CB 0.117 28.834 28.738 -0.036 0.000 0.899 213 Q HN 0.162 nan 8.270 nan 0.000 0.442 214 S N 0.000 115.681 115.700 -0.031 0.000 2.498 214 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 214 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 214 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517