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 3dic_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIAAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.020 122.227 120.200 0.011 0.000 2.360 2 E HA 0.083 4.436 4.350 0.006 0.000 0.269 2 E C -0.290 176.319 176.600 0.014 0.000 1.022 2 E CA -0.198 56.209 56.400 0.012 0.000 0.887 2 E CB 0.803 30.510 29.700 0.011 0.000 0.990 2 E HN 0.558 nan 8.360 nan 0.000 0.426 3 T N 1.162 115.724 114.554 0.013 0.000 2.813 3 T HA 0.238 4.591 4.350 0.006 0.000 0.297 3 T C 1.181 175.888 174.700 0.011 0.000 1.036 3 T CA -0.142 61.964 62.100 0.010 0.000 1.044 3 T CB 1.476 70.348 68.868 0.007 0.000 0.993 3 T HN 0.512 nan 8.240 nan 0.000 0.535 4 A N 1.485 124.303 122.820 -0.003 0.000 1.933 4 A HA 0.197 4.521 4.320 0.006 0.000 0.218 4 A C 2.640 180.222 177.584 -0.003 0.000 1.175 4 A CA 1.664 53.687 52.037 -0.023 0.000 0.628 4 A CB -1.475 17.479 19.000 -0.077 0.000 0.814 4 A HN 1.227 nan 8.150 nan 0.000 0.444 5 A N -0.181 122.633 122.820 -0.010 0.000 1.898 5 A HA 0.208 4.531 4.320 0.006 0.000 0.216 5 A C 2.476 180.115 177.584 0.091 0.000 1.181 5 A CA 1.910 53.955 52.037 0.014 0.000 0.620 5 A CB -0.927 18.059 19.000 -0.023 0.000 0.819 5 A HN 1.021 nan 8.150 nan 0.000 0.442 6 A N -0.255 122.600 122.820 0.058 0.000 1.969 6 A HA -0.123 4.200 4.320 0.006 0.000 0.218 6 A C 2.099 179.721 177.584 0.063 0.000 1.169 6 A CA 1.910 53.983 52.037 0.059 0.000 0.635 6 A CB -0.394 18.625 19.000 0.032 0.000 0.810 6 A HN 0.562 nan 8.150 nan 0.000 0.445 7 K N -1.418 119.018 120.400 0.060 0.000 2.097 7 K HA -0.132 4.191 4.320 0.006 0.000 0.205 7 K C 1.749 178.379 176.600 0.050 0.000 1.050 7 K CA 1.505 57.814 56.287 0.037 0.000 0.938 7 K CB -0.334 32.190 32.500 0.040 0.000 0.718 7 K HN 0.383 nan 8.250 nan 0.000 0.442 8 F N 2.244 122.197 119.950 0.006 0.000 2.134 8 F HA -0.159 4.372 4.527 0.006 0.000 0.299 8 F C 1.730 177.572 175.800 0.070 0.000 1.097 8 F CA 1.763 59.820 58.000 0.095 0.000 1.264 8 F CB -0.037 39.006 39.000 0.072 0.000 1.001 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 E N 0.007 120.349 120.200 0.237 0.000 2.038 9 E HA -0.287 4.066 4.350 0.006 0.000 0.195 9 E C 2.350 178.940 176.600 -0.017 0.000 1.000 9 E CA 1.532 58.013 56.400 0.134 0.000 0.803 9 E CB -0.359 29.422 29.700 0.134 0.000 0.750 9 E HN 0.367 nan 8.360 nan 0.000 0.448 10 R N 0.833 121.313 120.500 -0.034 0.000 2.081 10 R HA -0.191 4.153 4.340 0.006 0.000 0.235 10 R C 2.174 178.394 176.300 -0.134 0.000 1.131 10 R CA 1.690 57.756 56.100 -0.056 0.000 0.960 10 R CB 0.048 30.321 30.300 -0.046 0.000 0.856 10 R HN 0.239 nan 8.270 nan 0.000 0.436 11 Q N -1.527 118.068 119.800 -0.341 0.000 2.212 11 Q HA -0.075 4.269 4.340 0.006 0.000 0.199 11 Q C 1.002 176.374 176.000 -1.046 0.000 0.950 11 Q CA 0.835 56.221 55.803 -0.695 0.000 0.863 11 Q CB 0.395 28.534 28.738 -0.997 0.000 0.944 11 Q HN 0.585 nan 8.270 nan 0.000 0.465 12 H N -1.806 116.934 119.070 -0.549 0.000 3.058 12 H HA 0.259 4.818 4.556 0.006 0.000 0.266 12 H C 0.049 175.208 175.328 -0.282 0.000 1.135 12 H CA 0.030 55.680 56.048 -0.663 0.000 1.174 12 H CB 0.864 29.979 29.762 -1.079 0.000 1.581 12 H HN 0.093 nan 8.280 nan 0.000 0.553 13 M N 1.350 120.944 119.600 -0.009 0.000 2.180 13 M HA 0.210 4.694 4.480 0.006 0.000 0.350 13 M C -0.454 175.901 176.300 0.093 0.000 1.125 13 M CA -0.298 55.047 55.300 0.075 0.000 1.031 13 M CB 1.676 34.330 32.600 0.090 0.000 1.623 13 M HN -0.040 nan 8.290 nan 0.000 0.451 14 D N 1.295 121.712 120.400 0.028 0.000 2.517 14 D HA 0.299 4.943 4.640 0.006 0.000 0.263 14 D C -0.134 176.184 176.300 0.030 0.000 1.233 14 D CA -0.050 53.936 54.000 -0.024 0.000 0.849 14 D CB 0.754 41.479 40.800 -0.125 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N -0.116 115.618 115.700 0.056 0.000 2.603 15 S HA -0.058 4.416 4.470 0.006 0.000 0.220 15 S C 1.793 176.440 174.600 0.078 0.000 0.967 15 S CA 0.477 58.724 58.200 0.078 0.000 0.920 15 S CB 0.117 63.355 63.200 0.063 0.000 0.773 15 S HN 0.523 nan 8.310 nan 0.000 0.529 16 S N 1.246 116.991 115.700 0.076 0.000 2.528 16 S HA 0.047 4.521 4.470 0.006 0.000 0.219 16 S C 0.851 175.496 174.600 0.076 0.000 0.985 16 S CA 0.170 58.406 58.200 0.060 0.000 0.914 16 S CB -0.236 62.985 63.200 0.036 0.000 0.776 16 S HN 0.493 nan 8.310 nan 0.000 0.526 17 T N -0.870 113.764 114.554 0.134 0.000 2.906 17 T HA 0.589 4.942 4.350 0.006 0.000 0.295 17 T C 0.677 175.411 174.700 0.056 0.000 1.061 17 T CA -0.115 62.038 62.100 0.088 0.000 1.000 17 T CB 1.729 70.654 68.868 0.095 0.000 1.103 17 T HN 0.121 nan 8.240 nan 0.000 0.486 18 S N 0.275 115.930 115.700 -0.075 0.000 2.496 18 S HA 0.559 5.033 4.470 0.006 0.000 0.224 18 S C 0.809 175.185 174.600 -0.374 0.000 0.996 18 S CA 0.074 58.203 58.200 -0.119 0.000 0.927 18 S CB -0.383 62.769 63.200 -0.081 0.000 0.774 18 S HN 1.602 nan 8.310 nan 0.000 0.524 19 A N 0.103 122.541 122.820 -0.638 0.000 2.549 19 A HA 0.723 5.047 4.320 0.006 0.000 0.291 19 A C -0.661 176.456 177.584 -0.777 0.000 1.034 19 A CA -0.543 50.944 52.037 -0.916 0.000 0.655 19 A CB -0.061 18.689 19.000 -0.417 0.000 1.299 19 A HN 1.047 nan 8.150 nan 0.000 0.427 20 A N 0.579 122.941 122.820 -0.762 0.000 2.548 20 A HA 0.474 4.797 4.320 0.006 0.000 0.247 20 A C 1.271 178.689 177.584 -0.277 0.000 1.067 20 A CA 0.810 52.447 52.037 -0.667 0.000 0.757 20 A CB 0.103 18.750 19.000 -0.589 0.000 0.996 20 A HN 1.931 nan 8.150 nan 0.000 0.504 21 S N 1.229 116.858 115.700 -0.119 0.000 2.470 21 S HA 0.135 4.609 4.470 0.006 0.000 0.225 21 S C 0.875 175.470 174.600 -0.008 0.000 1.006 21 S CA 1.013 59.186 58.200 -0.046 0.000 0.934 21 S CB -0.399 62.800 63.200 -0.001 0.000 0.778 21 S HN 1.679 nan 8.310 nan 0.000 0.517 22 S N -0.603 115.117 115.700 0.033 0.000 2.643 22 S HA 0.394 4.867 4.470 0.006 0.000 0.270 22 S C 0.707 175.352 174.600 0.075 0.000 1.166 22 S CA 0.107 58.333 58.200 0.043 0.000 0.815 22 S CB 0.837 64.064 63.200 0.045 0.000 1.139 22 S HN 0.275 nan 8.310 nan 0.000 0.472 23 S N 0.457 116.194 115.700 0.062 0.000 2.474 23 S HA -0.063 4.410 4.470 0.006 0.000 0.235 23 S C 0.784 175.445 174.600 0.101 0.000 0.997 23 S CA 1.232 59.478 58.200 0.077 0.000 0.949 23 S CB -1.069 62.164 63.200 0.056 0.000 0.766 23 S HN 0.741 nan 8.310 nan 0.000 0.517 24 N N -0.123 118.632 118.700 0.092 0.000 2.336 24 N HA 0.190 4.934 4.740 0.006 0.000 0.189 24 N C 0.957 176.515 175.510 0.080 0.000 1.113 24 N CA 0.059 53.156 53.050 0.077 0.000 0.858 24 N CB -0.225 38.288 38.487 0.043 0.000 0.970 24 N HN 0.493 nan 8.380 nan 0.000 0.471 25 Y N 0.911 121.208 120.300 -0.005 0.000 2.114 25 Y HA -0.372 4.182 4.550 0.007 0.000 0.282 25 Y C 2.009 177.874 175.900 -0.059 0.000 1.165 25 Y CA 1.555 59.634 58.100 -0.035 0.000 1.148 25 Y CB -0.403 38.046 38.460 -0.019 0.000 0.972 25 Y HN 0.112 nan 8.280 nan 0.000 0.504 26 c N 0.821 119.473 118.600 0.085 0.000 2.446 26 c HA -0.164 4.410 4.570 0.006 0.000 0.277 26 c C 2.496 176.492 174.090 -0.157 0.000 1.275 26 c CA 1.204 57.501 56.329 -0.053 0.000 1.727 26 c CB -1.370 41.213 42.510 0.122 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 0.850 119.555 118.700 0.009 0.000 2.104 27 N HA -0.150 4.594 4.740 0.006 0.000 0.190 27 N C 1.798 177.264 175.510 -0.074 0.000 1.024 27 N CA 1.392 54.477 53.050 0.058 0.000 0.853 27 N CB -0.507 38.035 38.487 0.091 0.000 1.008 27 N HN 0.670 nan 8.380 nan 0.000 0.424 28 Q N -0.423 119.286 119.800 -0.152 0.000 2.049 28 Q HA 0.049 4.393 4.340 0.006 0.000 0.198 28 Q C 1.939 177.758 176.000 -0.302 0.000 0.971 28 Q CA 0.869 56.554 55.803 -0.197 0.000 0.833 28 Q CB -0.033 28.585 28.738 -0.200 0.000 0.896 28 Q HN 0.287 nan 8.270 nan 0.000 0.434 29 M N -0.116 119.170 119.600 -0.524 0.000 2.132 29 M HA -0.084 4.400 4.480 0.006 0.000 0.263 29 M C 2.083 178.168 176.300 -0.358 0.000 1.065 29 M CA 1.246 56.149 55.300 -0.663 0.000 1.122 29 M CB -0.573 31.216 32.600 -1.352 0.000 1.365 29 M HN 0.303 nan 8.290 nan 0.000 0.411 30 M N -0.161 119.273 119.600 -0.277 0.000 2.159 30 M HA -0.185 4.299 4.480 0.006 0.000 0.263 30 M C 2.058 178.297 176.300 -0.101 0.000 1.063 30 M CA 1.468 56.651 55.300 -0.195 0.000 1.110 30 M CB -1.253 31.026 32.600 -0.536 0.000 1.374 30 M HN 0.289 nan 8.290 nan 0.000 0.411 31 K N -0.191 120.152 120.400 -0.095 0.000 2.031 31 K HA -0.058 4.266 4.320 0.006 0.000 0.205 31 K C 2.128 178.691 176.600 -0.061 0.000 1.049 31 K CA 1.403 57.665 56.287 -0.042 0.000 0.939 31 K CB 0.137 32.618 32.500 -0.031 0.000 0.717 31 K HN 0.103 nan 8.250 nan 0.000 0.438 32 S N 0.835 116.470 115.700 -0.109 0.000 2.370 32 S HA -0.066 4.408 4.470 0.006 0.000 0.226 32 S C 1.558 176.108 174.600 -0.083 0.000 1.033 32 S CA 1.089 59.224 58.200 -0.109 0.000 1.011 32 S CB -0.125 62.972 63.200 -0.171 0.000 0.852 32 S HN 0.285 nan 8.310 nan 0.000 0.457 33 R N 1.598 122.050 120.500 -0.079 0.000 2.335 33 R HA 0.217 4.561 4.340 0.006 0.000 0.223 33 R C -0.100 176.183 176.300 -0.027 0.000 0.940 33 R CA -0.080 55.998 56.100 -0.037 0.000 1.086 33 R CB -1.012 29.306 30.300 0.031 0.000 1.073 33 R HN 0.344 nan 8.270 nan 0.000 0.504 34 N N 0.461 119.147 118.700 -0.024 0.000 2.754 34 N HA -0.182 4.562 4.740 0.006 0.000 0.248 34 N C 0.130 175.639 175.510 -0.002 0.000 1.093 34 N CA 0.603 53.649 53.050 -0.007 0.000 0.699 34 N CB -1.534 36.949 38.487 -0.008 0.000 1.016 34 N HN 0.310 nan 8.380 nan 0.000 0.552 35 L N -0.406 120.815 121.223 -0.004 0.000 2.653 35 L HA 0.141 4.484 4.340 0.006 0.000 0.231 35 L C 1.405 178.312 176.870 0.062 0.000 1.153 35 L CA 0.959 55.797 54.840 -0.003 0.000 0.933 35 L CB 0.018 42.046 42.059 -0.051 0.000 1.175 35 L HN 0.301 nan 8.230 nan 0.000 0.473 36 T N -5.962 108.648 114.554 0.095 0.000 3.332 36 T HA 0.079 4.432 4.350 0.006 0.000 0.304 36 T C 1.256 176.090 174.700 0.223 0.000 0.971 36 T CA -0.443 61.768 62.100 0.185 0.000 0.954 36 T CB 0.408 69.403 68.868 0.210 0.000 1.175 36 T HN 0.035 nan 8.240 nan 0.000 0.519 37 K N 1.614 122.095 120.400 0.135 0.000 1.978 37 K HA -0.142 4.182 4.320 0.006 0.000 0.214 37 K C 1.060 177.774 176.600 0.191 0.000 1.049 37 K CA 2.187 58.558 56.287 0.139 0.000 0.939 37 K CB -0.058 32.480 32.500 0.063 0.000 0.721 37 K HN 0.245 nan 8.250 nan 0.000 0.441 38 D N -0.316 120.096 120.400 0.020 0.000 2.388 38 D HA 0.021 4.665 4.640 0.006 0.000 0.208 38 D C 0.418 176.301 176.300 -0.695 0.000 1.035 38 D CA 0.343 54.232 54.000 -0.186 0.000 0.875 38 D CB 0.557 41.280 40.800 -0.128 0.000 0.984 38 D HN 0.340 nan 8.370 nan 0.000 0.508 39 R N -1.150 119.094 120.500 -0.427 0.000 2.733 39 R HA 0.487 4.830 4.340 0.006 0.000 0.272 39 R C -1.482 174.810 176.300 -0.012 0.000 1.029 39 R CA -0.734 55.108 56.100 -0.431 0.000 0.888 39 R CB 0.589 30.731 30.300 -0.264 0.000 1.251 39 R HN -0.193 nan 8.270 nan 0.000 0.464 40 c N 1.705 120.355 118.600 0.084 0.000 2.373 40 c HA 0.334 4.908 4.570 0.006 0.000 0.354 40 c C 0.339 174.514 174.090 0.141 0.000 1.249 40 c CA -0.435 55.998 56.329 0.174 0.000 1.784 40 c CB -0.041 42.537 42.510 0.114 0.000 2.408 40 c HN 0.742 nan 8.230 nan 0.000 0.542 41 K N 5.888 126.396 120.400 0.181 0.000 2.447 41 K HA 0.067 4.391 4.320 0.006 0.000 0.281 41 K C -1.048 175.676 176.600 0.207 0.000 1.031 41 K CA -0.753 55.609 56.287 0.125 0.000 1.019 41 K CB 0.855 33.392 32.500 0.061 0.000 0.918 41 K HN 0.427 nan 8.250 nan 0.000 0.476 42 P HA -0.118 nan 4.420 nan 0.000 0.216 42 P C -0.173 177.231 177.300 0.173 0.000 1.153 42 P CA 0.788 63.960 63.100 0.119 0.000 0.848 42 P CB 0.284 32.018 31.700 0.056 0.000 0.787 43 V N -0.219 119.768 119.914 0.123 0.000 2.760 43 V HA 0.516 4.640 4.120 0.006 0.000 0.309 43 V C -0.789 175.311 176.094 0.011 0.000 1.077 43 V CA -0.565 61.790 62.300 0.091 0.000 0.910 43 V CB 1.808 33.671 31.823 0.067 0.000 1.008 43 V HN 0.059 nan 8.190 nan 0.000 0.424 44 N N 1.097 119.758 118.700 -0.065 0.000 2.521 44 N HA 0.498 5.242 4.740 0.006 0.000 0.269 44 N C -1.243 174.048 175.510 -0.365 0.000 1.079 44 N CA -0.269 52.638 53.050 -0.239 0.000 0.980 44 N CB 2.231 40.486 38.487 -0.387 0.000 1.667 44 N HN 0.622 nan 8.380 nan 0.000 0.498 45 T N 2.730 116.987 114.554 -0.495 0.000 2.824 45 T HA 0.526 4.879 4.350 0.006 0.000 0.280 45 T C -0.932 173.332 174.700 -0.726 0.000 0.995 45 T CA -0.110 61.636 62.100 -0.590 0.000 1.009 45 T CB 0.229 68.519 68.868 -0.963 0.000 0.955 45 T HN 0.240 nan 8.240 nan 0.000 0.452 46 F N 1.644 121.444 119.950 -0.250 0.000 2.443 46 F HA 0.569 5.099 4.527 0.005 0.000 0.335 46 F C 0.036 175.649 175.800 -0.311 0.000 1.104 46 F CA -1.020 56.826 58.000 -0.257 0.000 1.013 46 F CB 1.479 40.377 39.000 -0.169 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.340 123.204 119.914 -0.082 0.000 2.370 47 V HA 0.221 4.345 4.120 0.006 0.000 0.283 47 V C -0.088 175.951 176.094 -0.091 0.000 1.023 47 V CA -0.829 61.450 62.300 -0.035 0.000 0.857 47 V CB 1.000 32.885 31.823 0.103 0.000 0.985 47 V HN 0.647 nan 8.190 nan 0.000 0.443 48 H N 4.444 123.561 119.070 0.078 0.000 2.640 48 H HA 0.456 5.016 4.556 0.006 0.000 0.220 48 H C -0.264 175.093 175.328 0.048 0.000 1.852 48 H CA -0.150 55.927 56.048 0.049 0.000 1.275 48 H CB 0.340 30.101 29.762 -0.001 0.000 1.675 48 H HN 0.632 nan 8.280 nan 0.000 0.523 49 E N 0.673 120.954 120.200 0.136 0.000 2.446 49 E HA 0.191 4.545 4.350 0.006 0.000 0.276 49 E C -0.083 176.572 176.600 0.092 0.000 0.969 49 E CA -0.780 55.684 56.400 0.107 0.000 0.800 49 E CB 1.714 31.475 29.700 0.102 0.000 1.341 49 E HN 0.365 nan 8.360 nan 0.000 0.460 50 S N 0.042 115.787 115.700 0.075 0.000 2.584 50 S HA 0.042 4.516 4.470 0.006 0.000 0.270 50 S C 1.204 175.848 174.600 0.075 0.000 1.346 50 S CA -0.493 57.747 58.200 0.066 0.000 1.018 50 S CB 0.590 63.821 63.200 0.051 0.000 0.899 50 S HN 0.543 nan 8.310 nan 0.000 0.542 51 L N 2.168 123.434 121.223 0.072 0.000 2.083 51 L HA 0.039 4.382 4.340 0.006 0.000 0.209 51 L C 2.553 179.458 176.870 0.057 0.000 1.083 51 L CA 2.347 57.236 54.840 0.081 0.000 0.752 51 L CB -1.556 40.546 42.059 0.072 0.000 0.899 51 L HN 0.943 nan 8.230 nan 0.000 0.433 52 A N -0.787 122.057 122.820 0.041 0.000 1.908 52 A HA -0.237 4.086 4.320 0.006 0.000 0.218 52 A C 2.005 179.603 177.584 0.023 0.000 1.181 52 A CA 1.966 54.018 52.037 0.025 0.000 0.627 52 A CB -0.875 18.139 19.000 0.023 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.445 53 D N -0.574 119.848 120.400 0.038 0.000 2.144 53 D HA -0.077 4.566 4.640 0.006 0.000 0.200 53 D C 1.999 178.321 176.300 0.036 0.000 0.978 53 D CA 1.258 55.281 54.000 0.038 0.000 0.833 53 D CB -0.232 40.599 40.800 0.053 0.000 0.961 53 D HN 0.217 nan 8.370 nan 0.000 0.470 54 V N 0.543 120.493 119.914 0.060 0.000 2.379 54 V HA -0.197 3.926 4.120 0.006 0.000 0.245 54 V C 2.311 178.398 176.094 -0.011 0.000 1.044 54 V CA 1.386 63.730 62.300 0.074 0.000 1.036 54 V CB -0.435 31.498 31.823 0.183 0.000 0.664 54 V HN 0.186 nan 8.190 nan 0.000 0.453 55 Q N 0.036 119.820 119.800 -0.027 0.000 2.170 55 Q HA -0.130 4.213 4.340 0.006 0.000 0.203 55 Q C 2.333 178.264 176.000 -0.115 0.000 0.976 55 Q CA 1.551 57.295 55.803 -0.098 0.000 0.858 55 Q CB -0.397 28.301 28.738 -0.066 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.349 123.126 122.820 -0.072 0.000 2.070 56 A HA -0.110 4.214 4.320 0.006 0.000 0.220 56 A C 2.217 179.721 177.584 -0.134 0.000 1.159 56 A CA 0.899 52.888 52.037 -0.080 0.000 0.656 56 A CB -0.444 18.536 19.000 -0.034 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.922 118.910 119.914 -0.136 0.000 2.568 57 V HA -0.310 3.814 4.120 0.006 0.000 0.253 57 V C 2.339 178.280 176.094 -0.254 0.000 1.072 57 V CA 1.830 64.031 62.300 -0.166 0.000 1.084 57 V CB -1.091 30.675 31.823 -0.095 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.710 119.097 118.600 -0.356 0.000 2.430 58 c HA -0.039 4.535 4.570 0.006 0.000 0.288 58 c C 2.410 176.044 174.090 -0.760 0.000 1.448 58 c CA 1.125 57.044 56.329 -0.684 0.000 1.784 58 c CB -1.499 40.690 42.510 -0.535 0.000 1.776 58 c HN 0.735 nan 8.230 nan 0.000 0.547 59 S N -1.549 113.924 115.700 -0.378 0.000 2.663 59 S HA 0.234 4.707 4.470 0.006 0.000 0.243 59 S C 0.327 174.855 174.600 -0.120 0.000 1.009 59 S CA -0.407 57.664 58.200 -0.215 0.000 0.988 59 S CB 0.003 63.143 63.200 -0.099 0.000 0.896 59 S HN 0.691 nan 8.310 nan 0.000 0.502 60 Q N 1.127 120.806 119.800 -0.201 0.000 3.060 60 Q HA 0.421 4.764 4.340 0.006 0.000 0.211 60 Q C -0.495 175.470 176.000 -0.058 0.000 1.164 60 Q CA -0.754 54.772 55.803 -0.462 0.000 0.373 60 Q CB 0.084 28.232 28.738 -0.984 0.000 5.666 60 Q HN 0.130 nan 8.270 nan 0.000 0.318 61 K N 2.056 122.375 120.400 -0.135 0.000 2.338 61 K HA 0.069 4.392 4.320 0.006 0.000 0.290 61 K C -0.834 175.773 176.600 0.012 0.000 1.069 61 K CA 0.082 56.440 56.287 0.118 0.000 0.941 61 K CB -0.095 32.501 32.500 0.160 0.000 1.023 61 K HN 0.268 nan 8.250 nan 0.000 0.477 62 N N 3.306 121.968 118.700 -0.063 0.000 2.452 62 N HA 0.193 4.936 4.740 0.006 0.000 0.266 62 N C -1.069 174.275 175.510 -0.276 0.000 1.175 62 N CA -0.256 52.525 53.050 -0.448 0.000 0.945 62 N CB 0.464 38.761 38.487 -0.318 0.000 1.063 62 N HN 0.301 nan 8.380 nan 0.000 0.472 63 V N 0.509 120.229 119.914 -0.324 0.000 3.078 63 V HA 0.904 5.028 4.120 0.006 0.000 0.311 63 V C 0.038 176.022 176.094 -0.183 0.000 1.138 63 V CA -1.377 60.810 62.300 -0.188 0.000 1.007 63 V CB 1.004 32.745 31.823 -0.137 0.000 1.045 63 V HN 0.735 nan 8.190 nan 0.000 0.432 64 A N 1.076 123.824 122.820 -0.121 0.000 2.445 64 A HA 0.548 4.871 4.320 0.006 0.000 0.242 64 A C 0.442 177.970 177.584 -0.094 0.000 1.075 64 A CA 0.042 52.020 52.037 -0.098 0.000 0.777 64 A CB -0.158 18.802 19.000 -0.067 0.000 1.013 64 A HN 1.226 nan 8.150 nan 0.000 0.493 65 c N 1.118 119.671 118.600 -0.079 0.000 2.422 65 c HA 0.289 4.862 4.570 0.006 0.000 0.364 65 c C 2.021 176.079 174.090 -0.054 0.000 1.251 65 c CA -0.602 55.686 56.329 -0.068 0.000 2.441 65 c CB 0.720 43.199 42.510 -0.052 0.000 2.393 65 c HN 1.046 nan 8.230 nan 0.000 0.606 66 K N 1.585 121.955 120.400 -0.049 0.000 2.103 66 K HA -0.171 4.152 4.320 0.006 0.000 0.207 66 K C 1.558 178.138 176.600 -0.033 0.000 1.048 66 K CA 1.924 58.189 56.287 -0.037 0.000 0.930 66 K CB -0.197 32.285 32.500 -0.030 0.000 0.716 66 K HN 0.773 nan 8.250 nan 0.000 0.444 67 N N -0.175 118.503 118.700 -0.036 0.000 2.571 67 N HA -0.054 4.690 4.740 0.006 0.000 0.189 67 N C 1.014 176.507 175.510 -0.027 0.000 1.154 67 N CA 1.249 54.280 53.050 -0.032 0.000 0.907 67 N CB 0.303 38.766 38.487 -0.040 0.000 0.977 67 N HN 0.292 nan 8.380 nan 0.000 0.449 68 G N -1.271 107.511 108.800 -0.030 0.000 2.195 68 G HA2 -0.275 3.688 3.960 0.006 0.000 0.246 68 G HA3 -0.275 3.688 3.960 0.006 0.000 0.246 68 G C -0.107 174.777 174.900 -0.026 0.000 0.984 68 G CA 0.050 45.134 45.100 -0.027 0.000 0.633 68 G HN 0.412 nan 8.290 nan 0.000 0.525 69 Q N 0.485 120.270 119.800 -0.024 0.000 2.474 69 Q HA 0.388 4.732 4.340 0.006 0.000 0.256 69 Q C 1.519 177.500 176.000 -0.031 0.000 1.048 69 Q CA 1.212 57.006 55.803 -0.015 0.000 0.922 69 Q CB 0.820 29.557 28.738 -0.003 0.000 1.288 69 Q HN 0.666 nan 8.270 nan 0.000 0.484 70 T N -2.229 112.310 114.554 -0.024 0.000 3.174 70 T HA 0.068 4.422 4.350 0.006 0.000 0.269 70 T C 0.425 175.087 174.700 -0.063 0.000 1.017 70 T CA -0.386 61.682 62.100 -0.053 0.000 0.899 70 T CB -0.119 68.728 68.868 -0.036 0.000 1.077 70 T HN 0.529 nan 8.240 nan 0.000 0.552 71 N N 0.479 119.172 118.700 -0.012 0.000 2.380 71 N HA 0.174 4.917 4.740 0.006 0.000 0.255 71 N C -0.517 175.006 175.510 0.021 0.000 1.158 71 N CA -0.451 52.649 53.050 0.083 0.000 0.878 71 N CB -0.667 37.927 38.487 0.179 0.000 1.138 71 N HN 0.270 nan 8.380 nan 0.000 0.509 72 c N 0.697 119.178 118.600 -0.199 0.000 2.366 72 c HA 0.583 5.157 4.570 0.006 0.000 0.345 72 c C -0.738 173.047 174.090 -0.509 0.000 1.209 72 c CA -0.357 55.862 56.329 -0.183 0.000 2.050 72 c CB -0.281 42.142 42.510 -0.144 0.000 2.359 72 c HN 0.412 nan 8.230 nan 0.000 0.527 73 Y N 0.880 121.117 120.300 -0.106 0.000 2.442 73 Y HA 0.480 5.034 4.550 0.006 0.000 0.344 73 Y C -0.030 175.791 175.900 -0.131 0.000 0.976 73 Y CA -0.471 57.563 58.100 -0.110 0.000 1.040 73 Y CB 1.212 39.599 38.460 -0.123 0.000 1.228 73 Y HN 0.603 nan 8.280 nan 0.000 0.451 74 Q N 2.192 121.985 119.800 -0.013 0.000 2.307 74 Q HA 0.464 4.808 4.340 0.006 0.000 0.262 74 Q C -0.531 175.453 176.000 -0.027 0.000 0.961 74 Q CA -0.834 54.952 55.803 -0.029 0.000 0.882 74 Q CB 1.144 29.852 28.738 -0.050 0.000 1.264 74 Q HN 0.802 nan 8.270 nan 0.000 0.446 75 S N 3.371 119.084 115.700 0.021 0.000 2.552 75 S HA -0.012 4.462 4.470 0.006 0.000 0.289 75 S C 0.394 175.114 174.600 0.200 0.000 1.304 75 S CA -0.222 57.998 58.200 0.033 0.000 1.063 75 S CB 0.311 63.565 63.200 0.091 0.000 0.848 75 S HN 0.660 nan 8.310 nan 0.000 0.499 76 Y N 2.339 122.732 120.300 0.155 0.000 2.293 76 Y HA 0.028 4.582 4.550 0.006 0.000 0.291 76 Y C 1.882 177.929 175.900 0.245 0.000 1.137 76 Y CA 0.674 58.867 58.100 0.156 0.000 1.202 76 Y CB -0.966 37.551 38.460 0.094 0.000 0.990 76 Y HN 0.891 nan 8.280 nan 0.000 0.537 77 S N -0.803 115.098 115.700 0.335 0.000 2.718 77 S HA 0.510 4.983 4.470 0.006 0.000 0.300 77 S C 0.140 174.699 174.600 -0.068 0.000 1.117 77 S CA -0.509 57.786 58.200 0.159 0.000 1.002 77 S CB 1.691 64.952 63.200 0.102 0.000 1.092 77 S HN 0.227 nan 8.310 nan 0.000 0.542 78 T N -0.301 114.089 114.554 -0.273 0.000 2.868 78 T HA 0.593 4.947 4.350 0.006 0.000 0.292 78 T C -0.082 174.558 174.700 -0.100 0.000 1.028 78 T CA -0.614 61.273 62.100 -0.355 0.000 1.059 78 T CB 0.011 68.695 68.868 -0.307 0.000 0.991 78 T HN 0.686 nan 8.240 nan 0.000 0.531 79 M N 1.576 121.151 119.600 -0.043 0.000 2.572 79 M HA 0.390 4.873 4.480 0.006 0.000 0.299 79 M C 0.109 176.442 176.300 0.055 0.000 1.205 79 M CA -0.925 54.395 55.300 0.034 0.000 0.876 79 M CB 2.619 35.269 32.600 0.083 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 3.121 118.868 115.700 0.079 0.000 2.510 80 S HA 0.576 5.049 4.470 0.006 0.000 0.279 80 S C -0.628 174.098 174.600 0.209 0.000 1.284 80 S CA -0.547 57.712 58.200 0.098 0.000 1.059 80 S CB -0.241 62.996 63.200 0.062 0.000 0.901 80 S HN 0.555 nan 8.310 nan 0.000 0.491 81 I N 1.612 122.299 120.570 0.194 0.000 3.074 81 I HA 0.714 4.887 4.170 0.006 0.000 0.310 81 I C -1.001 175.227 176.117 0.186 0.000 1.153 81 I CA -0.812 60.608 61.300 0.200 0.000 0.993 81 I CB 2.473 40.546 38.000 0.121 0.000 1.237 81 I HN 0.363 nan 8.210 nan 0.000 0.443 82 T N 1.786 116.432 114.554 0.153 0.000 2.881 82 T HA 0.311 4.664 4.350 0.006 0.000 0.291 82 T C -1.176 173.598 174.700 0.125 0.000 0.990 82 T CA -0.203 61.983 62.100 0.144 0.000 0.976 82 T CB 1.259 70.223 68.868 0.160 0.000 0.970 82 T HN 0.675 nan 8.240 nan 0.000 0.438 83 D N 1.441 121.896 120.400 0.091 0.000 2.225 83 D HA 0.459 5.102 4.640 0.006 0.000 0.248 83 D C -0.727 175.644 176.300 0.118 0.000 1.096 83 D CA -0.345 53.692 54.000 0.061 0.000 0.863 83 D CB 0.669 41.504 40.800 0.058 0.000 1.156 83 D HN 0.498 nan 8.370 nan 0.000 0.450 84 c N 4.491 123.152 118.600 0.101 0.000 2.319 84 c HA 0.661 5.234 4.570 0.006 0.000 0.323 84 c C -0.110 174.111 174.090 0.218 0.000 1.277 84 c CA -0.770 55.650 56.329 0.152 0.000 1.517 84 c CB 0.051 42.581 42.510 0.034 0.000 2.206 84 c HN 0.540 nan 8.230 nan 0.000 0.486 85 R N 1.717 122.410 120.500 0.322 0.000 2.651 85 R HA 0.389 4.733 4.340 0.006 0.000 0.278 85 R C -0.828 175.597 176.300 0.209 0.000 1.010 85 R CA -0.634 55.630 56.100 0.273 0.000 0.896 85 R CB 1.858 32.240 30.300 0.137 0.000 1.211 85 R HN 0.709 nan 8.270 nan 0.000 0.456 86 E N 1.724 121.934 120.200 0.015 0.000 2.413 86 E HA -0.002 4.351 4.350 0.006 0.000 0.263 86 E C 0.228 176.760 176.600 -0.113 0.000 1.015 86 E CA 0.436 56.676 56.400 -0.268 0.000 0.916 86 E CB 0.799 30.339 29.700 -0.267 0.000 0.947 86 E HN 0.532 nan 8.360 nan 0.000 0.440 87 T N -0.716 113.761 114.554 -0.129 0.000 2.849 87 T HA 0.302 4.656 4.350 0.006 0.000 0.276 87 T C 1.339 176.004 174.700 -0.060 0.000 0.971 87 T CA -0.401 61.665 62.100 -0.056 0.000 0.949 87 T CB 1.398 70.244 68.868 -0.037 0.000 1.093 87 T HN 0.457 nan 8.240 nan 0.000 0.545 88 G N 0.283 109.064 108.800 -0.033 0.000 2.432 88 G HA2 -0.163 3.801 3.960 0.006 0.000 0.219 88 G HA3 -0.163 3.801 3.960 0.006 0.000 0.219 88 G C 1.579 176.460 174.900 -0.033 0.000 1.135 88 G CA 0.873 45.956 45.100 -0.028 0.000 0.767 88 G HN 0.993 nan 8.290 nan 0.000 0.550 89 S N -0.544 115.135 115.700 -0.036 0.000 2.631 89 S HA 0.280 4.753 4.470 0.006 0.000 0.217 89 S C 1.004 175.574 174.600 -0.050 0.000 0.958 89 S CA 0.337 58.516 58.200 -0.035 0.000 0.920 89 S CB 0.012 63.196 63.200 -0.026 0.000 0.776 89 S HN 0.142 nan 8.310 nan 0.000 0.517 90 S N 1.806 117.459 115.700 -0.078 0.000 2.528 90 S HA 0.430 4.903 4.470 0.006 0.000 0.277 90 S C -0.511 174.051 174.600 -0.063 0.000 1.297 90 S CA -0.449 57.687 58.200 -0.108 0.000 1.052 90 S CB 0.310 63.384 63.200 -0.210 0.000 0.917 90 S HN 0.615 nan 8.310 nan 0.000 0.492 91 K N 4.231 124.607 120.400 -0.039 0.000 2.651 91 K HA 0.127 4.451 4.320 0.006 0.000 0.259 91 K C -1.536 175.084 176.600 0.034 0.000 1.017 91 K CA -0.668 55.623 56.287 0.007 0.000 0.897 91 K CB 0.702 33.201 32.500 -0.001 0.000 1.262 91 K HN 0.695 nan 8.250 nan 0.000 0.460 92 Y N 5.764 126.046 120.300 -0.030 0.000 2.805 92 Y HA 0.000 4.550 4.550 -0.000 0.000 0.337 92 Y C -1.446 174.448 175.900 -0.010 0.000 1.252 92 Y CA -0.355 57.737 58.100 -0.013 0.000 1.515 92 Y CB 0.805 39.261 38.460 -0.006 0.000 1.305 92 Y HN 0.499 nan 8.280 nan 0.000 0.600 93 P HA 0.049 nan 4.420 nan 0.000 0.253 93 P C -0.986 176.066 177.300 -0.413 0.000 1.459 93 P CA 0.387 62.820 63.100 -1.112 0.000 0.908 93 P CB 0.181 31.266 31.700 -1.025 0.000 1.470 94 N N 0.540 119.116 118.700 -0.206 0.000 3.112 94 N HA 0.121 4.865 4.740 0.006 0.000 0.270 94 N C -0.151 175.323 175.510 -0.059 0.000 1.385 94 N CA -0.228 52.759 53.050 -0.105 0.000 0.986 94 N CB 0.224 38.662 38.487 -0.082 0.000 1.261 94 N HN 0.118 nan 8.380 nan 0.000 0.495 95 c N 1.032 119.617 118.600 -0.025 0.000 2.689 95 c HA 0.620 5.193 4.570 0.006 0.000 0.409 95 c C 1.069 175.114 174.090 -0.075 0.000 1.293 95 c CA -0.501 55.801 56.329 -0.044 0.000 2.136 95 c CB -0.255 42.316 42.510 0.101 0.000 2.719 95 c HN 0.621 nan 8.230 nan 0.000 0.644 96 A N 2.011 124.675 122.820 -0.260 0.000 2.459 96 A HA 0.764 5.087 4.320 0.006 0.000 0.296 96 A C -1.550 175.834 177.584 -0.334 0.000 1.039 96 A CA -0.377 51.572 52.037 -0.146 0.000 0.698 96 A CB 0.729 19.677 19.000 -0.088 0.000 1.261 96 A HN 0.788 nan 8.150 nan 0.000 0.405 97 Y N 0.747 121.067 120.300 0.033 0.000 2.499 97 Y HA 0.555 5.108 4.550 0.006 0.000 0.347 97 Y C 0.277 176.208 175.900 0.052 0.000 0.987 97 Y CA -0.652 57.475 58.100 0.046 0.000 1.044 97 Y CB 2.275 40.771 38.460 0.059 0.000 1.245 97 Y HN 0.718 nan 8.280 nan 0.000 0.461 98 K N 1.245 121.774 120.400 0.215 0.000 2.205 98 K HA 0.421 4.745 4.320 0.006 0.000 0.279 98 K C -0.971 175.738 176.600 0.182 0.000 1.027 98 K CA -0.260 56.119 56.287 0.152 0.000 0.932 98 K CB 0.725 33.288 32.500 0.105 0.000 1.032 98 K HN 0.696 nan 8.250 nan 0.000 0.466 99 T N 3.267 117.913 114.554 0.154 0.000 2.743 99 T HA 0.225 4.578 4.350 0.006 0.000 0.292 99 T C -0.958 173.804 174.700 0.103 0.000 0.972 99 T CA -0.407 61.789 62.100 0.160 0.000 0.967 99 T CB 1.205 70.178 68.868 0.175 0.000 0.926 99 T HN 0.525 nan 8.240 nan 0.000 0.459 100 T N 3.862 118.474 114.554 0.096 0.000 2.864 100 T HA 0.337 4.691 4.350 0.006 0.000 0.299 100 T C -0.297 174.430 174.700 0.045 0.000 1.011 100 T CA -0.715 61.422 62.100 0.061 0.000 0.975 100 T CB 1.412 70.317 68.868 0.063 0.000 0.962 100 T HN 0.447 nan 8.240 nan 0.000 0.448 101 Q N 2.613 122.419 119.800 0.010 0.000 2.261 101 Q HA 0.717 5.061 4.340 0.006 0.000 0.252 101 Q C -0.816 175.186 176.000 0.003 0.000 0.915 101 Q CA -0.230 55.563 55.803 -0.017 0.000 0.915 101 Q CB 0.823 29.514 28.738 -0.078 0.000 1.204 101 Q HN 0.864 nan 8.270 nan 0.000 0.421 102 A N 3.927 126.758 122.820 0.018 0.000 2.602 102 A HA 0.670 4.993 4.320 0.006 0.000 0.290 102 A C -1.527 176.073 177.584 0.026 0.000 1.114 102 A CA -0.935 51.116 52.037 0.024 0.000 0.683 102 A CB 1.498 20.524 19.000 0.043 0.000 1.281 102 A HN 0.774 nan 8.150 nan 0.000 0.416 103 N N 1.275 119.984 118.700 0.015 0.000 2.524 103 N HA 0.458 5.202 4.740 0.006 0.000 0.261 103 N C -1.278 174.223 175.510 -0.014 0.000 0.998 103 N CA -0.210 52.840 53.050 0.000 0.000 0.915 103 N CB 1.506 39.983 38.487 -0.017 0.000 1.187 103 N HN 0.599 nan 8.380 nan 0.000 0.507 104 K N 0.798 121.191 120.400 -0.011 0.000 2.499 104 K HA 0.372 4.696 4.320 0.006 0.000 0.277 104 K C -1.069 175.491 176.600 -0.066 0.000 1.025 104 K CA -0.819 55.452 56.287 -0.027 0.000 0.900 104 K CB 1.488 34.034 32.500 0.077 0.000 1.494 104 K HN 0.404 nan 8.250 nan 0.000 0.442 105 H N 0.825 119.937 119.070 0.069 0.000 2.629 105 H HA 0.254 4.813 4.556 0.006 0.000 0.357 105 H C 0.056 175.413 175.328 0.047 0.000 1.121 105 H CA -0.279 55.804 56.048 0.058 0.000 1.406 105 H CB 0.420 30.207 29.762 0.042 0.000 1.456 105 H HN 0.400 nan 8.280 nan 0.000 0.579 106 I N -0.105 120.550 120.570 0.141 0.000 2.607 106 I HA 0.515 4.689 4.170 0.006 0.000 0.305 106 I C -0.947 175.102 176.117 -0.114 0.000 0.995 106 I CA -1.046 60.260 61.300 0.010 0.000 1.148 106 I CB 1.406 39.473 38.000 0.112 0.000 1.323 106 I HN 0.274 nan 8.210 nan 0.000 0.461 107 I N 4.711 125.075 120.570 -0.342 0.000 2.410 107 I HA 0.687 4.860 4.170 0.006 0.000 0.286 107 I C 0.024 175.912 176.117 -0.383 0.000 1.009 107 I CA -0.194 60.940 61.300 -0.278 0.000 1.111 107 I CB 1.634 39.501 38.000 -0.223 0.000 1.262 107 I HN 0.794 nan 8.210 nan 0.000 0.443 108 A N 4.563 127.263 122.820 -0.200 0.000 2.365 108 A HA 0.949 5.273 4.320 0.006 0.000 0.318 108 A C -0.454 177.084 177.584 -0.076 0.000 1.091 108 A CA -0.712 51.231 52.037 -0.157 0.000 0.763 108 A CB 1.327 20.223 19.000 -0.173 0.000 1.248 108 A HN 0.761 nan 8.150 nan 0.000 0.442 109 A N 0.733 123.524 122.820 -0.048 0.000 2.328 109 A HA 0.564 4.887 4.320 0.006 0.000 0.284 109 A C -0.125 177.375 177.584 -0.141 0.000 1.160 109 A CA -0.222 51.810 52.037 -0.009 0.000 0.818 109 A CB -0.275 18.787 19.000 0.103 0.000 1.087 109 A HN 0.988 nan 8.150 nan 0.000 0.504 110 c N 1.729 120.218 118.600 -0.185 0.000 2.493 110 c HA 0.890 5.464 4.570 0.006 0.000 0.326 110 c C -0.062 173.679 174.090 -0.581 0.000 1.200 110 c CA -0.422 55.571 56.329 -0.561 0.000 1.739 110 c CB 0.945 42.833 42.510 -1.036 0.000 2.300 110 c HN 1.009 nan 8.230 nan 0.000 0.500 111 E N 0.920 120.795 120.200 -0.541 0.000 2.416 111 E HA 0.622 4.975 4.350 0.006 0.000 0.280 111 E C -0.337 176.244 176.600 -0.031 0.000 1.055 111 E CA -0.246 56.068 56.400 -0.144 0.000 0.825 111 E CB 1.283 30.968 29.700 -0.025 0.000 1.312 111 E HN 1.595 nan 8.360 nan 0.000 0.452 112 G N 1.173 110.061 108.800 0.147 0.000 2.685 112 G HA2 -0.053 3.911 3.960 0.006 0.000 0.387 112 G HA3 -0.053 3.911 3.960 0.006 0.000 0.387 112 G C -1.235 173.748 174.900 0.139 0.000 1.324 112 G CA -0.293 44.868 45.100 0.100 0.000 0.878 112 G HN 0.852 nan 8.290 nan 0.000 0.527 113 N N 1.144 119.884 118.700 0.066 0.000 2.549 113 N HA 0.584 5.328 4.740 0.006 0.000 0.281 113 N C -1.484 174.041 175.510 0.025 0.000 1.084 113 N CA -0.931 52.148 53.050 0.049 0.000 0.862 113 N CB 1.215 39.717 38.487 0.025 0.000 1.333 113 N HN 0.762 nan 8.380 nan 0.000 0.523 114 P HA 0.067 nan 4.420 nan 0.000 0.268 114 P C -0.967 176.372 177.300 0.066 0.000 1.208 114 P CA -0.079 63.040 63.100 0.032 0.000 0.777 114 P CB 0.544 32.248 31.700 0.006 0.000 0.875 115 Y N 2.703 122.950 120.300 -0.088 0.000 2.556 115 Y HA 0.351 4.905 4.550 0.006 0.000 0.352 115 Y C 0.153 175.959 175.900 -0.157 0.000 1.006 115 Y CA -0.370 57.661 58.100 -0.116 0.000 1.277 115 Y CB -0.093 38.291 38.460 -0.126 0.000 1.136 115 Y HN 0.276 nan 8.280 nan 0.000 0.523 116 V N 3.848 123.582 119.914 -0.301 0.000 3.158 116 V HA 0.760 4.884 4.120 0.006 0.000 0.311 116 V C -2.942 172.858 176.094 -0.490 0.000 1.181 116 V CA -3.417 58.679 62.300 -0.339 0.000 1.054 116 V CB 1.927 33.627 31.823 -0.206 0.000 1.085 116 V HN 0.472 nan 8.190 nan 0.000 0.446 117 P HA 0.301 nan 4.420 nan 0.000 0.271 117 P C 0.429 177.252 177.300 -0.795 0.000 1.220 117 P CA 0.261 62.822 63.100 -0.897 0.000 0.768 117 P CB 1.004 31.745 31.700 -1.599 0.000 0.848 118 V N -0.267 119.330 119.914 -0.528 0.000 3.502 118 V HA 0.367 4.490 4.120 0.006 0.000 0.288 118 V C 0.048 175.930 176.094 -0.354 0.000 1.461 118 V CA 0.503 62.581 62.300 -0.370 0.000 1.029 118 V CB -0.463 31.110 31.823 -0.416 0.000 0.843 118 V HN 0.452 nan 8.190 nan 0.000 0.438 119 H N -0.203 118.973 119.070 0.177 0.000 3.038 119 H HA 0.457 5.017 4.556 0.006 0.000 0.362 119 H C -1.925 173.578 175.328 0.292 0.000 1.167 119 H CA -0.896 55.324 56.048 0.287 0.000 1.197 119 H CB 2.252 32.085 29.762 0.119 0.000 1.840 119 H HN 0.236 nan 8.280 nan 0.000 0.540 120 F N 2.295 122.353 119.950 0.180 0.000 2.371 120 F HA 0.122 4.652 4.527 0.006 0.000 0.363 120 F C 1.005 176.787 175.800 -0.030 0.000 1.122 120 F CA -0.237 57.720 58.000 -0.072 0.000 1.129 120 F CB 0.542 39.084 39.000 -0.762 0.000 1.173 120 F HN 0.548 nan 8.300 nan 0.000 0.489 121 D N 3.685 123.904 120.400 -0.301 0.000 2.162 121 D HA 0.303 4.946 4.640 0.006 0.000 0.205 121 D C 0.063 176.268 176.300 -0.159 0.000 0.964 121 D CA 1.433 55.334 54.000 -0.164 0.000 0.847 121 D CB 0.390 41.098 40.800 -0.153 0.000 0.988 121 D HN 0.624 nan 8.370 nan 0.000 0.480 122 A N -1.415 121.171 122.820 -0.391 0.000 2.415 122 A HA 0.536 4.860 4.320 0.006 0.000 0.294 122 A C -1.334 176.138 177.584 -0.188 0.000 1.019 122 A CA -0.189 51.773 52.037 -0.125 0.000 0.603 122 A CB 0.353 19.325 19.000 -0.046 0.000 1.382 122 A HN 0.221 nan 8.150 nan 0.000 0.483 123 S N -0.781 114.964 115.700 0.075 0.000 2.568 123 S HA 0.902 5.375 4.470 0.006 0.000 0.293 123 S C -0.728 173.931 174.600 0.098 0.000 1.089 123 S CA -0.341 57.929 58.200 0.116 0.000 0.945 123 S CB 1.513 64.871 63.200 0.264 0.000 1.077 123 S HN 1.740 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.990 119.914 0.126 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.378 62.300 0.130 0.000 1.235 124 V CB 0.000 31.875 31.823 0.087 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556