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 3owf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FTKKMRENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKAEA QAKKEKLNIW S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N -0.782 113.775 114.554 0.005 0.000 2.881 2 T HA -0.139 4.213 4.350 0.003 0.000 0.270 2 T C 1.790 176.495 174.700 0.008 0.000 1.068 2 T CA 2.343 64.447 62.100 0.006 0.000 1.131 2 T CB -0.698 68.173 68.868 0.005 0.000 0.871 2 T HN 1.622 nan 8.240 nan 0.000 0.479 3 S N 1.914 117.619 115.700 0.007 0.000 2.469 3 S HA -0.094 4.378 4.470 0.003 0.000 0.238 3 S C 2.016 176.622 174.600 0.011 0.000 0.998 3 S CA 1.161 59.366 58.200 0.008 0.000 0.957 3 S CB -1.116 62.087 63.200 0.006 0.000 0.764 3 S HN 0.840 nan 8.310 nan 0.000 0.514 4 T N -1.922 112.639 114.554 0.012 0.000 3.105 4 T HA 0.345 4.697 4.350 0.003 0.000 0.253 4 T C 1.109 175.822 174.700 0.022 0.000 1.047 4 T CA -0.487 61.622 62.100 0.016 0.000 0.944 4 T CB 0.047 68.923 68.868 0.013 0.000 1.016 4 T HN 0.101 nan 8.240 nan 0.000 0.544 5 K N 1.014 121.425 120.400 0.019 0.000 2.367 5 K HA 0.277 4.598 4.320 0.003 0.000 0.194 5 K C 0.627 177.241 176.600 0.023 0.000 1.027 5 K CA 0.017 56.315 56.287 0.019 0.000 1.075 5 K CB 0.254 32.761 32.500 0.012 0.000 0.845 5 K HN 0.332 nan 8.250 nan 0.000 0.529 6 K N 1.570 121.987 120.400 0.029 0.000 2.355 6 K HA 0.147 4.468 4.320 0.003 0.000 0.270 6 K C 0.681 177.314 176.600 0.054 0.000 1.003 6 K CA 0.043 56.351 56.287 0.034 0.000 0.957 6 K CB 0.628 33.148 32.500 0.034 0.000 0.939 6 K HN -0.011 nan 8.250 nan 0.000 0.482 7 L N 1.750 122.998 121.223 0.041 0.000 2.440 7 L HA 0.391 4.733 4.340 0.003 0.000 0.262 7 L C 0.205 177.130 176.870 0.092 0.000 1.072 7 L CA -0.868 53.989 54.840 0.029 0.000 0.798 7 L CB 0.642 42.681 42.059 -0.033 0.000 1.307 7 L HN 0.758 nan 8.230 nan 0.000 0.475 8 H N -1.982 117.089 119.070 0.001 0.000 2.865 8 H HA 0.493 5.051 4.556 0.002 0.000 0.362 8 H C -1.537 173.791 175.328 0.001 0.000 1.114 8 H CA -1.112 54.937 56.048 0.001 0.000 1.208 8 H CB 1.070 30.832 29.762 0.001 0.000 1.727 8 H HN 0.271 nan 8.280 nan 0.000 0.534 9 K N 2.379 122.838 120.400 0.097 0.000 2.205 9 K HA 0.307 4.629 4.320 0.003 0.000 0.279 9 K C -0.548 176.101 176.600 0.082 0.000 1.027 9 K CA -0.587 55.723 56.287 0.038 0.000 0.932 9 K CB 1.308 33.826 32.500 0.030 0.000 1.032 9 K HN 0.673 nan 8.250 nan 0.000 0.466 10 E N 1.932 122.159 120.200 0.044 0.000 2.336 10 E HA 0.350 4.701 4.350 0.003 0.000 0.267 10 E C -2.338 174.281 176.600 0.031 0.000 0.906 10 E CA -2.113 54.323 56.400 0.059 0.000 0.781 10 E CB 1.036 30.772 29.700 0.061 0.000 1.261 10 E HN 0.411 nan 8.360 nan 0.000 0.436 11 P HA 0.422 nan 4.420 nan 0.000 0.274 11 P C -1.415 175.893 177.300 0.014 0.000 1.231 11 P CA -0.476 62.636 63.100 0.020 0.000 0.790 11 P CB 0.895 32.608 31.700 0.021 0.000 0.951 12 A N 0.717 123.543 122.820 0.010 0.000 2.594 12 A HA 0.830 5.151 4.320 0.003 0.000 0.291 12 A C -0.661 176.927 177.584 0.006 0.000 1.105 12 A CA -0.367 51.674 52.037 0.006 0.000 0.694 12 A CB 1.451 20.451 19.000 0.001 0.000 1.291 12 A HN 0.687 nan 8.150 nan 0.000 0.410 13 T N -1.301 113.255 114.554 0.003 0.000 2.841 13 T HA 0.686 5.038 4.350 0.003 0.000 0.296 13 T C -0.319 174.379 174.700 -0.003 0.000 1.166 13 T CA -0.782 61.320 62.100 0.004 0.000 1.007 13 T CB 0.526 69.399 68.868 0.009 0.000 1.253 13 T HN 0.630 nan 8.240 nan 0.000 0.511 14 L N 0.885 122.106 121.223 -0.003 0.000 2.467 14 L HA 0.341 4.683 4.340 0.003 0.000 0.270 14 L C 0.575 177.430 176.870 -0.024 0.000 1.205 14 L CA -0.732 54.102 54.840 -0.010 0.000 0.828 14 L CB 0.073 42.129 42.059 -0.005 0.000 1.101 14 L HN 0.557 nan 8.230 nan 0.000 0.479 15 I N 1.929 122.480 120.570 -0.033 0.000 2.692 15 I HA -0.028 4.144 4.170 0.003 0.000 0.284 15 I C 0.809 176.878 176.117 -0.080 0.000 1.159 15 I CA 0.089 61.356 61.300 -0.055 0.000 1.423 15 I CB 0.414 38.385 38.000 -0.048 0.000 1.380 15 I HN 0.539 nan 8.210 nan 0.000 0.580 16 K N 5.085 125.402 120.400 -0.138 0.000 2.511 16 K HA 0.145 4.467 4.320 0.003 0.000 0.280 16 K C -0.158 176.343 176.600 -0.166 0.000 1.008 16 K CA -0.290 55.858 56.287 -0.233 0.000 1.050 16 K CB 0.458 32.707 32.500 -0.419 0.000 0.889 16 K HN 0.699 nan 8.250 nan 0.000 0.484 17 A N 5.091 127.842 122.820 -0.115 0.000 2.407 17 A HA 0.243 4.565 4.320 0.003 0.000 0.248 17 A C 0.469 178.018 177.584 -0.058 0.000 1.082 17 A CA -0.625 51.383 52.037 -0.049 0.000 0.785 17 A CB -0.046 18.960 19.000 0.009 0.000 1.020 17 A HN 0.860 nan 8.150 nan 0.000 0.489 18 I N -0.745 119.809 120.570 -0.027 0.000 2.882 18 I HA 0.243 4.415 4.170 0.003 0.000 0.286 18 I C -0.454 175.677 176.117 0.023 0.000 1.139 18 I CA -0.702 60.588 61.300 -0.016 0.000 1.379 18 I CB 0.049 38.044 38.000 -0.007 0.000 1.410 18 I HN 0.655 nan 8.210 nan 0.000 0.594 19 D N 3.607 124.025 120.400 0.030 0.000 2.703 19 D HA 0.027 4.669 4.640 0.003 0.000 0.225 19 D C 1.350 177.690 176.300 0.067 0.000 1.119 19 D CA 1.161 55.196 54.000 0.058 0.000 0.845 19 D CB 0.576 41.400 40.800 0.039 0.000 1.182 19 D HN 0.813 nan 8.370 nan 0.000 0.493 20 G N 1.857 110.708 108.800 0.085 0.000 2.498 20 G HA2 -0.218 3.743 3.960 0.003 0.000 0.219 20 G HA3 -0.218 3.743 3.960 0.003 0.000 0.219 20 G C 0.778 175.730 174.900 0.087 0.000 1.119 20 G CA 0.478 45.637 45.100 0.098 0.000 0.766 20 G HN 0.646 nan 8.290 nan 0.000 0.552 21 D N 0.200 120.643 120.400 0.071 0.000 2.358 21 D HA 0.096 4.738 4.640 0.003 0.000 0.224 21 D C 0.835 177.170 176.300 0.058 0.000 1.123 21 D CA 0.145 54.184 54.000 0.066 0.000 0.833 21 D CB -0.369 40.475 40.800 0.073 0.000 0.946 21 D HN 0.257 nan 8.370 nan 0.000 0.505 22 T N -2.319 112.269 114.554 0.057 0.000 2.906 22 T HA 0.646 4.997 4.350 0.003 0.000 0.295 22 T C -0.478 174.264 174.700 0.071 0.000 1.061 22 T CA -0.931 61.205 62.100 0.060 0.000 1.000 22 T CB 2.188 71.078 68.868 0.036 0.000 1.103 22 T HN 0.280 nan 8.240 nan 0.000 0.486 23 V N -0.843 119.132 119.914 0.103 0.000 2.777 23 V HA 0.826 4.948 4.120 0.003 0.000 0.306 23 V C -0.922 175.268 176.094 0.161 0.000 1.112 23 V CA -1.125 61.237 62.300 0.104 0.000 0.917 23 V CB 1.705 33.572 31.823 0.073 0.000 1.018 23 V HN 1.079 nan 8.190 nan 0.000 0.426 24 K N 4.308 124.778 120.400 0.117 0.000 2.201 24 K HA 0.851 5.172 4.320 0.003 0.000 0.278 24 K C -1.072 175.622 176.600 0.157 0.000 1.027 24 K CA -0.225 56.139 56.287 0.128 0.000 0.909 24 K CB 0.976 33.518 32.500 0.070 0.000 1.062 24 K HN 0.885 nan 8.250 nan 0.000 0.465 25 L N 3.038 124.401 121.223 0.234 0.000 2.469 25 L HA 0.490 4.831 4.340 0.003 0.000 0.256 25 L C -0.981 176.043 176.870 0.257 0.000 1.006 25 L CA -1.342 53.639 54.840 0.235 0.000 0.832 25 L CB 1.934 44.150 42.059 0.263 0.000 1.421 25 L HN 0.558 nan 8.230 nan 0.000 0.410 26 M N 2.210 121.933 119.600 0.205 0.000 2.108 26 M HA 0.352 4.834 4.480 0.003 0.000 0.354 26 M C -1.537 174.934 176.300 0.286 0.000 1.229 26 M CA 0.014 55.430 55.300 0.193 0.000 1.081 26 M CB 0.467 33.135 32.600 0.113 0.000 1.606 26 M HN 0.367 nan 8.290 nan 0.000 0.467 27 Y N 4.806 125.217 120.300 0.185 0.000 2.329 27 Y HA 0.389 4.941 4.550 0.002 0.000 0.328 27 Y C -0.386 175.610 175.900 0.160 0.000 0.992 27 Y CA -0.935 57.296 58.100 0.218 0.000 1.151 27 Y CB 1.028 39.735 38.460 0.412 0.000 1.150 27 Y HN 0.815 nan 8.280 nan 0.000 0.450 28 K N 5.160 125.308 120.400 -0.420 0.000 3.311 28 K HA -0.237 4.085 4.320 0.003 0.000 0.270 28 K C 0.907 177.426 176.600 -0.136 0.000 0.927 28 K CA 1.115 57.187 56.287 -0.359 0.000 0.706 28 K CB -1.555 30.590 32.500 -0.591 0.000 1.418 28 K HN 1.386 nan 8.250 nan 0.000 0.459 29 G N -0.564 108.204 108.800 -0.053 0.000 2.179 29 G HA2 -0.302 3.659 3.960 0.003 0.000 0.260 29 G HA3 -0.302 3.659 3.960 0.003 0.000 0.260 29 G C -0.224 174.688 174.900 0.021 0.000 0.977 29 G CA 0.338 45.431 45.100 -0.011 0.000 0.641 29 G HN 0.339 nan 8.290 nan 0.000 0.533 30 Q N 0.634 120.466 119.800 0.053 0.000 2.325 30 Q HA 0.409 4.750 4.340 0.003 0.000 0.270 30 Q C -2.633 173.432 176.000 0.108 0.000 1.020 30 Q CA -1.887 53.961 55.803 0.075 0.000 0.785 30 Q CB 2.779 31.573 28.738 0.094 0.000 1.259 30 Q HN 0.265 nan 8.270 nan 0.000 0.452 31 P HA 0.167 nan 4.420 nan 0.000 0.271 31 P C -0.541 176.788 177.300 0.049 0.000 1.216 31 P CA 0.143 63.289 63.100 0.076 0.000 0.771 31 P CB 0.487 32.216 31.700 0.047 0.000 0.864 32 M N -0.120 119.503 119.600 0.038 0.000 2.622 32 M HA 0.528 5.010 4.480 0.003 0.000 0.276 32 M C -1.026 175.208 176.300 -0.110 0.000 1.265 32 M CA -0.702 54.543 55.300 -0.091 0.000 0.850 32 M CB 1.845 34.301 32.600 -0.241 0.000 1.720 32 M HN -0.116 nan 8.290 nan 0.000 0.465 33 T N 1.842 116.298 114.554 -0.163 0.000 2.767 33 T HA 0.626 4.977 4.350 0.003 0.000 0.288 33 T C -1.225 173.339 174.700 -0.226 0.000 0.963 33 T CA -0.091 61.954 62.100 -0.092 0.000 1.019 33 T CB 0.136 68.975 68.868 -0.048 0.000 0.923 33 T HN 0.376 nan 8.240 nan 0.000 0.468 34 F N 2.510 122.451 119.950 -0.016 0.000 2.421 34 F HA 0.578 5.106 4.527 0.003 0.000 0.337 34 F C 0.646 176.422 175.800 -0.041 0.000 1.105 34 F CA -1.057 56.916 58.000 -0.045 0.000 1.049 34 F CB 1.226 40.170 39.000 -0.093 0.000 1.139 34 F HN 0.255 nan 8.300 nan 0.000 0.479 35 R N 3.827 124.399 120.500 0.120 0.000 2.294 35 R HA 0.438 4.779 4.340 0.003 0.000 0.319 35 R C -1.303 175.031 176.300 0.057 0.000 0.984 35 R CA -0.404 55.735 56.100 0.064 0.000 0.861 35 R CB 0.403 30.714 30.300 0.019 0.000 1.104 35 R HN 0.722 nan 8.270 nan 0.000 0.451 36 L N 6.142 127.390 121.223 0.042 0.000 2.477 36 L HA 0.129 4.471 4.340 0.003 0.000 0.272 36 L C 0.332 177.200 176.870 -0.002 0.000 1.157 36 L CA -0.114 54.730 54.840 0.007 0.000 0.889 36 L CB 0.254 42.333 42.059 0.033 0.000 1.158 36 L HN 0.556 nan 8.230 nan 0.000 0.473 37 L N 5.395 126.550 121.223 -0.113 0.000 2.506 37 L HA -0.056 4.286 4.340 0.003 0.000 0.281 37 L C 1.145 178.055 176.870 0.066 0.000 1.228 37 L CA 0.074 54.847 54.840 -0.111 0.000 0.850 37 L CB 0.293 42.036 42.059 -0.526 0.000 1.110 37 L HN 0.666 nan 8.230 nan 0.000 0.496 38 L N 1.393 122.705 121.223 0.147 0.000 4.696 38 L HA -0.210 4.132 4.340 0.003 0.000 0.425 38 L C -0.247 176.723 176.870 0.166 0.000 1.115 38 L CA 0.353 55.303 54.840 0.183 0.000 0.996 38 L CB -1.960 40.236 42.059 0.229 0.000 2.077 38 L HN 0.565 nan 8.230 nan 0.000 0.792 39 V N -4.842 115.178 119.914 0.177 0.000 3.130 39 V HA 0.957 5.079 4.120 0.003 0.000 0.310 39 V C -0.935 175.278 176.094 0.199 0.000 1.158 39 V CA -0.621 61.768 62.300 0.147 0.000 1.029 39 V CB 2.812 34.698 31.823 0.105 0.000 1.057 39 V HN 0.097 nan 8.190 nan 0.000 0.436 40 D N 1.353 121.835 120.400 0.137 0.000 2.736 40 D HA 0.584 5.225 4.640 0.003 0.000 0.243 40 D C -0.251 176.091 176.300 0.069 0.000 1.304 40 D CA 0.187 54.280 54.000 0.156 0.000 0.934 40 D CB 2.111 43.014 40.800 0.172 0.000 1.382 40 D HN 1.152 nan 8.370 nan 0.000 0.571 41 T N 1.258 115.853 114.554 0.067 0.000 2.913 41 T HA 0.703 5.055 4.350 0.003 0.000 0.287 41 T C -2.340 172.385 174.700 0.041 0.000 1.008 41 T CA -1.669 60.452 62.100 0.035 0.000 1.067 41 T CB 1.377 70.272 68.868 0.046 0.000 0.996 41 T HN 0.083 nan 8.240 nan 0.000 0.513 42 P HA 0.187 nan 4.420 nan 0.000 0.271 42 P C 0.385 177.709 177.300 0.041 0.000 1.233 42 P CA -0.442 62.671 63.100 0.021 0.000 0.789 42 P CB 0.424 32.130 31.700 0.009 0.000 0.951 51 N N 1.224 119.834 118.700 -0.151 0.000 2.268 51 N HA 0.161 4.902 4.740 0.003 0.000 0.204 51 N C -0.388 174.999 175.510 -0.204 0.000 1.124 51 N CA 0.101 52.993 53.050 -0.263 0.000 0.838 51 N CB -0.127 38.304 38.487 -0.094 0.000 0.994 51 N HN 0.483 nan 8.380 nan 0.000 0.489 52 E N 0.281 120.377 120.200 -0.172 0.000 2.222 52 E HA 0.232 4.584 4.350 0.003 0.000 0.267 52 E C -0.742 175.738 176.600 -0.200 0.000 0.963 52 E CA -1.000 55.314 56.400 -0.144 0.000 0.837 52 E CB 1.860 31.512 29.700 -0.079 0.000 1.183 52 E HN 0.044 nan 8.360 nan 0.000 0.403 53 K N 1.282 121.540 120.400 -0.236 0.000 2.524 53 K HA -0.131 4.191 4.320 0.003 0.000 0.279 53 K C -0.758 175.615 176.600 -0.379 0.000 0.993 53 K CA 0.659 56.687 56.287 -0.432 0.000 1.030 53 K CB 0.066 32.290 32.500 -0.460 0.000 0.891 53 K HN 0.550 nan 8.250 nan 0.000 0.488 54 Y N -0.181 120.053 120.300 -0.110 0.000 4.936 54 Y HA -0.278 4.273 4.550 0.002 0.000 0.260 54 Y C 1.368 177.224 175.900 -0.073 0.000 0.928 54 Y CA 1.047 59.088 58.100 -0.099 0.000 1.869 54 Y CB -2.150 36.230 38.460 -0.133 0.000 1.344 54 Y HN 0.877 nan 8.280 nan 0.000 0.521 55 G N -0.141 108.650 108.800 -0.014 0.000 2.433 55 G HA2 -0.145 3.817 3.960 0.003 0.000 0.216 55 G HA3 -0.145 3.817 3.960 0.003 0.000 0.216 55 G C -0.564 174.386 174.900 0.082 0.000 1.186 55 G CA 1.604 46.720 45.100 0.026 0.000 0.779 55 G HN 0.402 nan 8.290 nan 0.000 0.543 56 P HA 0.064 nan 4.420 nan 0.000 0.220 56 P C 1.427 178.800 177.300 0.122 0.000 1.152 56 P CA 1.030 64.210 63.100 0.133 0.000 0.812 56 P CB 0.150 31.883 31.700 0.055 0.000 0.792 57 E N -0.113 120.147 120.200 0.099 0.000 2.077 57 E HA -0.124 4.227 4.350 0.003 0.000 0.193 57 E C 2.106 178.793 176.600 0.146 0.000 0.989 57 E CA 1.493 57.972 56.400 0.131 0.000 0.800 57 E CB -1.163 28.635 29.700 0.163 0.000 0.746 57 E HN 0.113 nan 8.360 nan 0.000 0.452 58 A N 0.335 123.223 122.820 0.114 0.000 1.902 58 A HA -0.186 4.135 4.320 0.003 0.000 0.217 58 A C 2.337 180.019 177.584 0.162 0.000 1.181 58 A CA 1.796 53.890 52.037 0.095 0.000 0.623 58 A CB -0.634 18.395 19.000 0.048 0.000 0.818 58 A HN 0.192 nan 8.150 nan 0.000 0.443 59 S N -0.186 115.601 115.700 0.146 0.000 2.356 59 S HA -0.052 4.420 4.470 0.003 0.000 0.223 59 S C 2.337 177.020 174.600 0.138 0.000 1.032 59 S CA 1.210 59.491 58.200 0.136 0.000 1.005 59 S CB -0.493 62.787 63.200 0.134 0.000 0.867 59 S HN 0.804 nan 8.310 nan 0.000 0.449 60 A N 0.813 123.722 122.820 0.148 0.000 1.908 60 A HA -0.114 4.208 4.320 0.003 0.000 0.218 60 A C 1.907 179.581 177.584 0.150 0.000 1.181 60 A CA 1.534 53.649 52.037 0.129 0.000 0.627 60 A CB -0.886 18.188 19.000 0.123 0.000 0.818 60 A HN 0.515 nan 8.150 nan 0.000 0.445 61 F N 1.158 121.129 119.950 0.034 0.000 2.075 61 F HA -0.167 4.361 4.527 0.002 0.000 0.297 61 F C 2.545 178.355 175.800 0.016 0.000 1.113 61 F CA 2.382 60.395 58.000 0.023 0.000 1.218 61 F CB -0.528 38.484 39.000 0.021 0.000 0.984 61 F HN 0.207 nan 8.300 nan 0.000 0.472 62 T N 0.506 115.210 114.554 0.250 0.000 2.788 62 T HA -0.233 4.118 4.350 0.003 0.000 0.268 62 T C 1.974 176.679 174.700 0.009 0.000 1.044 62 T CA 1.649 63.817 62.100 0.112 0.000 1.139 62 T CB -0.342 68.612 68.868 0.144 0.000 0.867 62 T HN 0.270 nan 8.240 nan 0.000 0.454 63 K N 1.304 121.720 120.400 0.027 0.000 2.057 63 K HA -0.141 4.181 4.320 0.003 0.000 0.207 63 K C 2.342 178.919 176.600 -0.037 0.000 1.049 63 K CA 1.481 57.770 56.287 0.004 0.000 0.931 63 K CB -0.113 32.400 32.500 0.021 0.000 0.714 63 K HN 0.222 nan 8.250 nan 0.000 0.440 64 K N 0.462 120.819 120.400 -0.071 0.000 2.026 64 K HA -0.132 4.190 4.320 0.003 0.000 0.208 64 K C 2.169 178.676 176.600 -0.155 0.000 1.048 64 K CA 1.700 57.919 56.287 -0.114 0.000 0.929 64 K CB -0.075 32.337 32.500 -0.147 0.000 0.713 64 K HN 0.155 nan 8.250 nan 0.000 0.439 65 M N 0.369 119.829 119.600 -0.233 0.000 2.117 65 M HA -0.181 4.300 4.480 0.003 0.000 0.262 65 M C 2.503 178.740 176.300 -0.104 0.000 1.065 65 M CA 1.728 56.904 55.300 -0.208 0.000 1.114 65 M CB -0.260 32.188 32.600 -0.252 0.000 1.361 65 M HN 0.227 nan 8.290 nan 0.000 0.408 66 R N 0.270 120.727 120.500 -0.071 0.000 2.075 66 R HA -0.138 4.204 4.340 0.003 0.000 0.232 66 R C 1.750 178.032 176.300 -0.029 0.000 1.126 66 R CA 1.329 57.407 56.100 -0.036 0.000 0.963 66 R CB -0.068 30.223 30.300 -0.015 0.000 0.858 66 R HN 0.227 nan 8.270 nan 0.000 0.435 67 E N 0.599 120.779 120.200 -0.034 0.000 2.152 67 E HA -0.092 4.260 4.350 0.003 0.000 0.192 67 E C 1.289 177.873 176.600 -0.027 0.000 0.983 67 E CA 0.792 57.178 56.400 -0.024 0.000 0.818 67 E CB -0.122 29.565 29.700 -0.022 0.000 0.758 67 E HN 0.413 nan 8.360 nan 0.000 0.467 68 N N 0.458 119.133 118.700 -0.042 0.000 2.422 68 N HA 0.036 4.778 4.740 0.003 0.000 0.181 68 N C 0.222 175.714 175.510 -0.030 0.000 1.080 68 N CA 0.262 53.289 53.050 -0.038 0.000 0.893 68 N CB 0.167 38.622 38.487 -0.053 0.000 0.973 68 N HN -0.023 nan 8.380 nan 0.000 0.456 69 A N 1.198 124.001 122.820 -0.029 0.000 2.488 69 A HA 0.038 4.360 4.320 0.003 0.000 0.249 69 A C 1.447 179.026 177.584 -0.009 0.000 1.083 69 A CA -0.104 51.922 52.037 -0.019 0.000 0.768 69 A CB 0.410 19.401 19.000 -0.015 0.000 1.017 69 A HN 0.199 nan 8.150 nan 0.000 0.496 70 K N 1.733 122.130 120.400 -0.006 0.000 2.116 70 K HA -0.060 4.262 4.320 0.003 0.000 0.203 70 K C 0.571 177.173 176.600 0.003 0.000 1.052 70 K CA 1.569 57.855 56.287 -0.002 0.000 0.952 70 K CB -0.073 32.425 32.500 -0.002 0.000 0.729 70 K HN 0.750 nan 8.250 nan 0.000 0.446 71 K N 0.450 120.853 120.400 0.005 0.000 2.482 71 K HA 0.348 4.670 4.320 0.003 0.000 0.251 71 K C -1.228 175.382 176.600 0.016 0.000 0.936 71 K CA -0.755 55.538 56.287 0.010 0.000 0.791 71 K CB 1.728 34.233 32.500 0.008 0.000 1.213 71 K HN -0.059 nan 8.250 nan 0.000 0.428 72 I N 2.268 122.848 120.570 0.018 0.000 2.441 72 I HA 0.335 4.506 4.170 0.003 0.000 0.295 72 I C -0.456 175.674 176.117 0.021 0.000 0.994 72 I CA -0.746 60.565 61.300 0.018 0.000 1.144 72 I CB 1.990 39.991 38.000 0.002 0.000 1.314 72 I HN 0.680 nan 8.210 nan 0.000 0.445 73 E N 4.218 124.440 120.200 0.036 0.000 2.312 73 E HA 0.619 4.971 4.350 0.003 0.000 0.267 73 E C -1.468 175.127 176.600 -0.008 0.000 0.894 73 E CA -0.848 55.567 56.400 0.024 0.000 0.773 73 E CB 3.387 33.091 29.700 0.006 0.000 1.241 73 E HN 0.197 nan 8.360 nan 0.000 0.432 74 V N 1.626 121.474 119.914 -0.110 0.000 2.513 74 V HA 0.318 4.439 4.120 0.003 0.000 0.299 74 V C -0.553 175.430 176.094 -0.185 0.000 1.035 74 V CA -0.467 61.620 62.300 -0.356 0.000 0.889 74 V CB 1.765 33.144 31.823 -0.739 0.000 0.988 74 V HN 0.668 nan 8.190 nan 0.000 0.440 75 E N 3.870 123.994 120.200 -0.127 0.000 2.255 75 E HA 0.432 4.784 4.350 0.003 0.000 0.256 75 E C -1.435 175.186 176.600 0.035 0.000 0.887 75 E CA -0.499 55.953 56.400 0.087 0.000 0.782 75 E CB 1.016 30.937 29.700 0.368 0.000 1.214 75 E HN 0.479 nan 8.360 nan 0.000 0.417 76 F N 1.997 122.019 119.950 0.119 0.000 2.406 76 F HA 0.171 4.700 4.527 0.003 0.000 0.327 76 F C 1.380 177.268 175.800 0.145 0.000 1.153 76 F CA 0.015 58.066 58.000 0.084 0.000 1.218 76 F CB 0.587 39.620 39.000 0.056 0.000 1.215 76 F HN 0.474 nan 8.300 nan 0.000 0.570 77 D N 0.341 120.920 120.400 0.297 0.000 2.507 77 D HA 0.158 4.799 4.640 0.003 0.000 0.280 77 D C 0.849 177.254 176.300 0.175 0.000 1.219 77 D CA -0.208 53.938 54.000 0.243 0.000 1.085 77 D CB 0.896 41.815 40.800 0.198 0.000 1.134 77 D HN 0.254 nan 8.370 nan 0.000 0.583 78 K N -0.446 120.027 120.400 0.121 0.000 2.418 78 K HA 0.156 4.478 4.320 0.003 0.000 0.195 78 K C 0.972 177.609 176.600 0.061 0.000 1.035 78 K CA -0.004 56.333 56.287 0.082 0.000 1.003 78 K CB 0.092 32.630 32.500 0.063 0.000 0.793 78 K HN 0.370 nan 8.250 nan 0.000 0.494 79 G N 0.401 109.242 108.800 0.069 0.000 3.075 79 G HA2 0.110 4.072 3.960 0.003 0.000 0.156 79 G HA3 0.110 4.072 3.960 0.003 0.000 0.156 79 G C -0.508 174.408 174.900 0.027 0.000 1.403 79 G CA -0.459 44.668 45.100 0.045 0.000 1.033 79 G HN 0.056 nan 8.290 nan 0.000 0.589 80 Q N -0.132 119.676 119.800 0.015 0.000 2.337 80 Q HA 0.166 4.508 4.340 0.003 0.000 0.270 80 Q C 1.012 177.022 176.000 0.016 0.000 1.002 80 Q CA 0.148 55.945 55.803 -0.011 0.000 0.888 80 Q CB 1.313 30.029 28.738 -0.037 0.000 1.222 80 Q HN 0.380 nan 8.270 nan 0.000 0.400 81 R N 0.351 120.838 120.500 -0.022 0.000 2.300 81 R HA 0.031 4.373 4.340 0.003 0.000 0.199 81 R C 0.458 176.808 176.300 0.084 0.000 0.920 81 R CA 0.593 56.700 56.100 0.012 0.000 1.046 81 R CB 0.410 30.534 30.300 -0.293 0.000 0.984 81 R HN 0.661 nan 8.270 nan 0.000 0.493 82 T N -1.676 112.883 114.554 0.008 0.000 2.883 82 T HA 0.298 4.649 4.350 0.003 0.000 0.301 82 T C -0.893 173.779 174.700 -0.047 0.000 1.158 82 T CA -1.226 60.866 62.100 -0.014 0.000 1.007 82 T CB 2.341 71.183 68.868 -0.043 0.000 1.186 82 T HN -0.009 nan 8.240 nan 0.000 0.499 83 D N 0.153 120.522 120.400 -0.051 0.000 2.529 83 D HA 0.272 4.914 4.640 0.003 0.000 0.273 83 D C 1.122 177.338 176.300 -0.140 0.000 1.197 83 D CA -1.029 52.915 54.000 -0.094 0.000 1.070 83 D CB 0.751 41.524 40.800 -0.045 0.000 1.134 83 D HN 0.775 nan 8.370 nan 0.000 0.590 84 K N -1.199 119.052 120.400 -0.248 0.000 2.555 84 K HA -0.060 4.261 4.320 0.003 0.000 0.193 84 K C 0.583 176.869 176.600 -0.524 0.000 1.032 84 K CA 0.732 56.790 56.287 -0.383 0.000 1.004 84 K CB -0.437 31.782 32.500 -0.467 0.000 0.804 84 K HN 0.380 nan 8.250 nan 0.000 0.496 85 Y N 0.608 120.860 120.300 -0.081 0.000 2.458 85 Y HA 0.226 4.778 4.550 0.003 0.000 0.256 85 Y C 1.381 177.241 175.900 -0.066 0.000 1.159 85 Y CA 0.154 58.214 58.100 -0.067 0.000 1.261 85 Y CB 1.062 39.482 38.460 -0.067 0.000 1.119 85 Y HN 0.350 nan 8.280 nan 0.000 0.524 86 G N 0.870 109.669 108.800 -0.001 0.000 2.159 86 G HA2 -0.287 3.674 3.960 0.003 0.000 0.256 86 G HA3 -0.287 3.674 3.960 0.003 0.000 0.256 86 G C 0.297 175.177 174.900 -0.033 0.000 0.977 86 G CA -0.322 44.765 45.100 -0.022 0.000 0.652 86 G HN 0.315 nan 8.290 nan 0.000 0.531 87 R N 0.353 120.845 120.500 -0.014 0.000 2.490 87 R HA 0.504 4.845 4.340 0.003 0.000 0.278 87 R C 1.091 177.333 176.300 -0.096 0.000 1.069 87 R CA 0.035 56.095 56.100 -0.067 0.000 1.080 87 R CB 0.696 30.985 30.300 -0.020 0.000 1.030 87 R HN 0.272 nan 8.270 nan 0.000 0.491 88 G N 1.913 110.569 108.800 -0.239 0.000 2.442 88 G HA2 0.295 4.256 3.960 0.003 0.000 0.249 88 G HA3 0.295 4.256 3.960 0.003 0.000 0.249 88 G C -0.403 174.549 174.900 0.087 0.000 1.263 88 G CA -0.579 44.420 45.100 -0.168 0.000 0.846 88 G HN 0.330 nan 8.290 nan 0.000 0.555 89 L N 1.753 123.099 121.223 0.204 0.000 2.294 89 L HA 0.673 5.015 4.340 0.003 0.000 0.283 89 L C 0.348 177.257 176.870 0.065 0.000 1.015 89 L CA -0.426 54.486 54.840 0.119 0.000 0.831 89 L CB 1.372 43.474 42.059 0.072 0.000 1.217 89 L HN 0.712 nan 8.230 nan 0.000 0.420 90 A N 2.674 125.429 122.820 -0.107 0.000 2.609 90 A HA 0.727 5.049 4.320 0.003 0.000 0.291 90 A C -1.860 175.475 177.584 -0.415 0.000 1.096 90 A CA -0.535 51.285 52.037 -0.361 0.000 0.684 90 A CB 1.044 19.663 19.000 -0.634 0.000 1.282 90 A HN 0.437 nan 8.150 nan 0.000 0.412 91 Y N 0.866 121.115 120.300 -0.085 0.000 2.316 91 Y HA 0.523 5.075 4.550 0.002 0.000 0.331 91 Y C 0.365 176.128 175.900 -0.229 0.000 1.083 91 Y CA -0.504 57.527 58.100 -0.115 0.000 1.206 91 Y CB 0.767 39.247 38.460 0.033 0.000 1.195 91 Y HN 0.317 nan 8.280 nan 0.000 0.497 92 I N 4.324 124.776 120.570 -0.197 0.000 2.404 92 I HA 0.277 4.449 4.170 0.003 0.000 0.293 92 I C -0.778 175.167 176.117 -0.286 0.000 0.992 92 I CA -1.625 59.550 61.300 -0.208 0.000 1.149 92 I CB 0.868 38.745 38.000 -0.206 0.000 1.315 92 I HN 0.563 nan 8.210 nan 0.000 0.446 93 Y N 3.421 123.676 120.300 -0.075 0.000 2.429 93 Y HA 0.690 5.241 4.550 0.002 0.000 0.342 93 Y C 0.284 176.153 175.900 -0.051 0.000 1.004 93 Y CA -0.949 57.122 58.100 -0.049 0.000 1.075 93 Y CB 2.188 40.622 38.460 -0.043 0.000 1.214 93 Y HN 0.629 nan 8.280 nan 0.000 0.455 94 A N 2.157 125.035 122.820 0.096 0.000 2.310 94 A HA 0.487 4.808 4.320 0.003 0.000 0.304 94 A C -0.749 176.862 177.584 0.044 0.000 1.231 94 A CA -0.815 51.245 52.037 0.039 0.000 0.799 94 A CB 0.178 19.169 19.000 -0.016 0.000 1.162 94 A HN 0.896 nan 8.150 nan 0.000 0.486 95 D N 2.208 122.630 120.400 0.037 0.000 2.720 95 D HA -0.219 4.423 4.640 0.003 0.000 0.229 95 D C 1.263 177.589 176.300 0.043 0.000 1.198 95 D CA 2.544 56.559 54.000 0.026 0.000 0.639 95 D CB -1.136 39.669 40.800 0.008 0.000 1.003 95 D HN 1.882 nan 8.370 nan 0.000 0.411 96 G N -0.296 108.550 108.800 0.076 0.000 2.179 96 G HA2 -0.387 3.575 3.960 0.003 0.000 0.260 96 G HA3 -0.387 3.575 3.960 0.003 0.000 0.260 96 G C 0.379 175.401 174.900 0.203 0.000 0.977 96 G CA 0.697 45.847 45.100 0.083 0.000 0.641 96 G HN 0.614 nan 8.290 nan 0.000 0.533 97 K N 0.623 121.126 120.400 0.172 0.000 2.240 97 K HA 0.637 4.958 4.320 0.003 0.000 0.271 97 K C 0.658 177.285 176.600 0.046 0.000 1.018 97 K CA -0.848 55.508 56.287 0.114 0.000 0.874 97 K CB 0.471 32.996 32.500 0.042 0.000 1.098 97 K HN 0.174 nan 8.250 nan 0.000 0.458 98 M N 5.997 125.537 119.600 -0.100 0.000 2.227 98 M HA -0.001 4.481 4.480 0.003 0.000 0.349 98 M C 0.508 176.676 176.300 -0.220 0.000 1.443 98 M CA -0.164 54.829 55.300 -0.512 0.000 1.110 98 M CB 1.047 33.263 32.600 -0.641 0.000 1.773 98 M HN 0.613 nan 8.290 nan 0.000 0.463 99 V N 4.987 124.785 119.914 -0.193 0.000 2.295 99 V HA -0.316 3.805 4.120 0.003 0.000 0.246 99 V C 1.656 177.759 176.094 0.015 0.000 1.049 99 V CA 2.307 64.589 62.300 -0.029 0.000 1.024 99 V CB -1.057 30.748 31.823 -0.029 0.000 0.648 99 V HN 0.838 nan 8.190 nan 0.000 0.447 100 N N 0.432 119.110 118.700 -0.038 0.000 2.069 100 N HA -0.224 4.518 4.740 0.003 0.000 0.191 100 N C 1.863 177.386 175.510 0.022 0.000 1.031 100 N CA 1.776 54.842 53.050 0.027 0.000 0.852 100 N CB -0.388 38.157 38.487 0.097 0.000 1.018 100 N HN 0.659 nan 8.380 nan 0.000 0.423 101 E N 0.292 120.475 120.200 -0.028 0.000 2.072 101 E HA -0.102 4.249 4.350 0.003 0.000 0.191 101 E C 1.847 178.456 176.600 0.015 0.000 0.985 101 E CA 0.993 57.380 56.400 -0.022 0.000 0.801 101 E CB -0.094 29.562 29.700 -0.074 0.000 0.750 101 E HN 0.387 nan 8.360 nan 0.000 0.452 102 A N 1.080 123.936 122.820 0.061 0.000 1.902 102 A HA -0.167 4.155 4.320 0.003 0.000 0.217 102 A C 2.198 179.804 177.584 0.037 0.000 1.181 102 A CA 1.153 53.283 52.037 0.155 0.000 0.623 102 A CB -0.700 18.506 19.000 0.343 0.000 0.818 102 A HN 0.305 nan 8.150 nan 0.000 0.443 103 L N -0.630 120.599 121.223 0.009 0.000 2.012 103 L HA -0.191 4.151 4.340 0.003 0.000 0.210 103 L C 2.571 179.336 176.870 -0.174 0.000 1.073 103 L CA 1.363 56.070 54.840 -0.222 0.000 0.748 103 L CB -0.513 41.509 42.059 -0.061 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 V N -0.422 119.463 119.914 -0.049 0.000 2.358 104 V HA -0.261 3.861 4.120 0.003 0.000 0.246 104 V C 2.613 178.714 176.094 0.011 0.000 1.047 104 V CA 1.741 64.045 62.300 0.006 0.000 1.035 104 V CB -0.598 31.251 31.823 0.043 0.000 0.658 104 V HN 0.406 nan 8.190 nan 0.000 0.452 105 R N 0.508 121.001 120.500 -0.012 0.000 2.127 105 R HA -0.133 4.208 4.340 0.003 0.000 0.238 105 R C 1.990 178.274 176.300 -0.028 0.000 1.134 105 R CA 1.420 57.516 56.100 -0.006 0.000 0.975 105 R CB -0.371 29.934 30.300 0.008 0.000 0.865 105 R HN 0.417 nan 8.270 nan 0.000 0.447 106 Q N -0.635 119.096 119.800 -0.115 0.000 2.403 106 Q HA 0.229 4.571 4.340 0.003 0.000 0.203 106 Q C 0.592 176.484 176.000 -0.179 0.000 0.932 106 Q CA 0.766 56.465 55.803 -0.173 0.000 0.945 106 Q CB 0.483 28.999 28.738 -0.370 0.000 1.045 106 Q HN 0.553 nan 8.270 nan 0.000 0.511 107 G N 1.199 109.941 108.800 -0.096 0.000 2.198 107 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 107 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 107 G C 0.534 175.205 174.900 -0.381 0.000 1.025 107 G CA 0.511 45.527 45.100 -0.140 0.000 0.769 107 G HN 0.428 nan 8.290 nan 0.000 0.507 108 L N -0.948 120.078 121.223 -0.328 0.000 2.616 108 L HA 0.611 4.953 4.340 0.003 0.000 0.229 108 L C 1.267 178.019 176.870 -0.196 0.000 1.110 108 L CA 0.748 55.403 54.840 -0.309 0.000 0.884 108 L CB 0.242 42.068 42.059 -0.387 0.000 1.115 108 L HN 0.581 nan 8.230 nan 0.000 0.481 109 A N -0.113 122.612 122.820 -0.158 0.000 2.572 109 A HA 0.661 4.983 4.320 0.003 0.000 0.295 109 A C -1.062 176.504 177.584 -0.031 0.000 1.072 109 A CA -0.640 51.351 52.037 -0.077 0.000 0.691 109 A CB 1.564 20.551 19.000 -0.022 0.000 1.291 109 A HN -0.024 nan 8.150 nan 0.000 0.404 110 K N 0.271 120.666 120.400 -0.009 0.000 2.123 110 K HA 0.622 4.944 4.320 0.003 0.000 0.248 110 K C -0.680 175.968 176.600 0.079 0.000 0.969 110 K CA -0.756 55.581 56.287 0.082 0.000 0.882 110 K CB 1.921 34.443 32.500 0.038 0.000 1.080 110 K HN 0.408 nan 8.250 nan 0.000 0.441 111 V N 1.874 121.849 119.914 0.102 0.000 2.555 111 V HA 0.427 4.548 4.120 0.003 0.000 0.286 111 V C 0.017 176.117 176.094 0.011 0.000 1.044 111 V CA 0.172 62.512 62.300 0.066 0.000 1.026 111 V CB 0.595 32.456 31.823 0.062 0.000 0.981 111 V HN 0.939 nan 8.190 nan 0.000 0.480 112 A N 3.616 126.433 122.820 -0.005 0.000 2.564 112 A HA 0.722 5.044 4.320 0.003 0.000 0.291 112 A C -0.994 176.542 177.584 -0.080 0.000 1.102 112 A CA -0.719 51.223 52.037 -0.158 0.000 0.660 112 A CB 0.545 19.375 19.000 -0.282 0.000 1.283 112 A HN 0.921 nan 8.150 nan 0.000 0.430 113 Y N -1.877 118.369 120.300 -0.091 0.000 3.078 113 Y HA -0.158 4.394 4.550 0.002 0.000 0.202 113 Y C 0.253 175.964 175.900 -0.315 0.000 1.322 113 Y CA 0.443 58.428 58.100 -0.192 0.000 1.118 113 Y CB -2.204 36.325 38.460 0.115 0.000 1.343 113 Y HN 0.529 nan 8.280 nan 0.000 0.499 114 V N 1.755 121.496 119.914 -0.288 0.000 2.372 114 V HA 0.201 4.323 4.120 0.003 0.000 0.261 114 V C 0.189 176.080 176.094 -0.338 0.000 1.055 114 V CA -0.322 61.868 62.300 -0.184 0.000 0.930 114 V CB -0.226 31.539 31.823 -0.098 0.000 1.031 114 V HN 0.234 nan 8.190 nan 0.000 0.479 115 Y N 2.583 122.940 120.300 0.096 0.000 2.509 115 Y HA 0.451 5.003 4.550 0.003 0.000 0.341 115 Y C 0.456 176.392 175.900 0.060 0.000 1.038 115 Y CA -1.281 56.864 58.100 0.075 0.000 1.089 115 Y CB 1.385 39.888 38.460 0.072 0.000 1.241 115 Y HN 0.450 nan 8.280 nan 0.000 0.468 116 K N 0.704 121.239 120.400 0.224 0.000 2.448 116 K HA 0.302 4.623 4.320 0.003 0.000 0.278 116 K C 1.022 177.695 176.600 0.121 0.000 1.009 116 K CA 1.342 57.709 56.287 0.133 0.000 0.995 116 K CB -0.120 32.444 32.500 0.107 0.000 0.917 116 K HN 0.963 nan 8.250 nan 0.000 0.481 117 G N 3.216 112.072 108.800 0.093 0.000 2.253 117 G HA2 -0.238 3.724 3.960 0.003 0.000 0.251 117 G HA3 -0.238 3.724 3.960 0.003 0.000 0.251 117 G C 0.099 175.056 174.900 0.094 0.000 0.998 117 G CA 0.223 45.370 45.100 0.079 0.000 0.621 117 G HN 0.678 nan 8.290 nan 0.000 0.524 118 N N 1.243 120.017 118.700 0.123 0.000 2.644 118 N HA 0.277 5.019 4.740 0.003 0.000 0.313 118 N C 0.275 175.882 175.510 0.162 0.000 1.863 118 N CA 0.243 53.373 53.050 0.134 0.000 0.918 118 N CB 0.354 38.918 38.487 0.128 0.000 1.320 118 N HN 0.647 nan 8.380 nan 0.000 0.490 119 N N -1.579 117.209 118.700 0.146 0.000 2.377 119 N HA 0.065 4.807 4.740 0.003 0.000 0.259 119 N C 0.514 176.090 175.510 0.111 0.000 1.332 119 N CA -0.229 52.911 53.050 0.149 0.000 0.877 119 N CB -0.181 38.369 38.487 0.105 0.000 1.299 119 N HN -0.242 nan 8.380 nan 0.000 0.501 120 T N 0.123 114.722 114.554 0.074 0.000 2.699 120 T HA -0.150 4.202 4.350 0.003 0.000 0.268 120 T C 0.543 175.144 174.700 -0.165 0.000 1.036 120 T CA 1.468 63.503 62.100 -0.108 0.000 1.147 120 T CB -0.286 68.415 68.868 -0.278 0.000 0.862 120 T HN 0.442 nan 8.240 nan 0.000 0.446 121 H N 0.437 119.518 119.070 0.018 0.000 2.537 121 H HA 0.312 4.869 4.556 0.003 0.000 0.295 121 H C 1.803 177.141 175.328 0.016 0.000 1.054 121 H CA -0.171 55.824 56.048 -0.089 0.000 1.156 121 H CB -0.085 29.459 29.762 -0.364 0.000 1.468 121 H HN 0.569 nan 8.280 nan 0.000 0.551 122 E N 0.854 121.138 120.200 0.141 0.000 2.038 122 E HA -0.190 4.162 4.350 0.003 0.000 0.195 122 E C 1.371 178.014 176.600 0.072 0.000 1.000 122 E CA 1.032 57.497 56.400 0.108 0.000 0.803 122 E CB 0.462 30.209 29.700 0.079 0.000 0.750 122 E HN 0.238 nan 8.360 nan 0.000 0.448 123 Q N 0.356 120.190 119.800 0.056 0.000 2.124 123 Q HA -0.160 4.181 4.340 0.003 0.000 0.202 123 Q C 2.331 178.347 176.000 0.027 0.000 0.977 123 Q CA 0.767 56.590 55.803 0.033 0.000 0.850 123 Q CB -0.534 28.218 28.738 0.024 0.000 0.901 123 Q HN 0.317 nan 8.270 nan 0.000 0.429 124 L N 0.509 121.756 121.223 0.039 0.000 2.013 124 L HA -0.180 4.162 4.340 0.003 0.000 0.212 124 L C 2.109 178.982 176.870 0.004 0.000 1.073 124 L CA 1.641 56.487 54.840 0.010 0.000 0.753 124 L CB -0.636 41.414 42.059 -0.014 0.000 0.890 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 L N -1.087 120.154 121.223 0.030 0.000 2.141 125 L HA -0.132 4.209 4.340 0.003 0.000 0.209 125 L C 2.753 179.638 176.870 0.024 0.000 1.094 125 L CA 0.852 55.712 54.840 0.034 0.000 0.763 125 L CB -0.595 41.510 42.059 0.077 0.000 0.908 125 L HN 0.255 nan 8.230 nan 0.000 0.437 126 R N 0.455 120.967 120.500 0.019 0.000 2.081 126 R HA -0.200 4.141 4.340 0.003 0.000 0.235 126 R C 2.232 178.514 176.300 -0.031 0.000 1.131 126 R CA 1.258 57.355 56.100 -0.006 0.000 0.960 126 R CB -0.382 29.913 30.300 -0.007 0.000 0.856 126 R HN 0.335 nan 8.270 nan 0.000 0.436 127 K N 0.962 121.348 120.400 -0.023 0.000 2.063 127 K HA -0.129 4.193 4.320 0.003 0.000 0.208 127 K C 2.087 178.663 176.600 -0.040 0.000 1.048 127 K CA 1.489 57.755 56.287 -0.035 0.000 0.928 127 K CB -0.090 32.396 32.500 -0.023 0.000 0.713 127 K HN 0.149 nan 8.250 nan 0.000 0.442 128 A N 1.078 123.883 122.820 -0.024 0.000 1.930 128 A HA -0.191 4.130 4.320 0.003 0.000 0.217 128 A C 2.012 179.581 177.584 -0.024 0.000 1.175 128 A CA 1.662 53.688 52.037 -0.019 0.000 0.627 128 A CB -0.512 18.486 19.000 -0.005 0.000 0.815 128 A HN 0.572 nan 8.150 nan 0.000 0.443 129 E N -0.109 120.078 120.200 -0.021 0.000 2.077 129 E HA -0.122 4.230 4.350 0.003 0.000 0.193 129 E C 2.158 178.637 176.600 -0.201 0.000 0.989 129 E CA 0.958 57.337 56.400 -0.035 0.000 0.800 129 E CB -0.241 29.461 29.700 0.004 0.000 0.746 129 E HN 0.532 nan 8.360 nan 0.000 0.452 130 A N 0.713 123.423 122.820 -0.183 0.000 1.940 130 A HA -0.262 4.060 4.320 0.003 0.000 0.219 130 A C 2.094 179.559 177.584 -0.199 0.000 1.176 130 A CA 1.845 53.747 52.037 -0.225 0.000 0.631 130 A CB -0.563 18.347 19.000 -0.149 0.000 0.814 130 A HN 0.286 nan 8.150 nan 0.000 0.446 131 Q N -0.304 119.419 119.800 -0.127 0.000 2.083 131 Q HA 0.068 4.409 4.340 0.003 0.000 0.198 131 Q C 2.061 178.008 176.000 -0.088 0.000 0.969 131 Q CA 1.918 57.666 55.803 -0.091 0.000 0.838 131 Q CB -0.605 28.102 28.738 -0.053 0.000 0.900 131 Q HN 0.534 nan 8.270 nan 0.000 0.436 132 A N 0.785 123.560 122.820 -0.075 0.000 1.908 132 A HA -0.233 4.088 4.320 0.003 0.000 0.218 132 A C 2.030 179.569 177.584 -0.074 0.000 1.181 132 A CA 1.782 53.821 52.037 0.002 0.000 0.627 132 A CB -0.508 18.587 19.000 0.160 0.000 0.818 132 A HN 0.342 nan 8.150 nan 0.000 0.445 133 K N -0.553 119.581 120.400 -0.444 0.000 2.026 133 K HA -0.166 4.155 4.320 0.003 0.000 0.208 133 K C 2.243 178.708 176.600 -0.225 0.000 1.048 133 K CA 1.616 57.556 56.287 -0.577 0.000 0.929 133 K CB -0.213 31.776 32.500 -0.852 0.000 0.713 133 K HN 0.525 nan 8.250 nan 0.000 0.439 134 K N 1.545 121.832 120.400 -0.188 0.000 2.103 134 K HA -0.186 4.135 4.320 0.003 0.000 0.207 134 K C 1.302 177.868 176.600 -0.057 0.000 1.048 134 K CA 1.667 57.890 56.287 -0.106 0.000 0.930 134 K CB 0.091 32.536 32.500 -0.092 0.000 0.716 134 K HN 0.156 nan 8.250 nan 0.000 0.444 135 E N 0.279 120.453 120.200 -0.042 0.000 2.489 135 E HA 0.000 4.352 4.350 0.003 0.000 0.193 135 E C -0.603 176.007 176.600 0.016 0.000 1.057 135 E CA 0.010 56.404 56.400 -0.010 0.000 0.866 135 E CB 0.278 29.974 29.700 -0.005 0.000 0.916 135 E HN 0.188 nan 8.360 nan 0.000 0.500 136 K N 0.813 121.234 120.400 0.035 0.000 3.077 136 K HA -0.201 4.121 4.320 0.003 0.000 0.264 136 K C -0.617 176.035 176.600 0.087 0.000 1.008 136 K CA 0.244 56.584 56.287 0.089 0.000 0.740 136 K CB -1.612 30.922 32.500 0.057 0.000 1.273 136 K HN 0.243 nan 8.250 nan 0.000 0.477 137 L N 1.102 122.386 121.223 0.101 0.000 2.305 137 L HA 0.159 4.501 4.340 0.003 0.000 0.281 137 L C 1.439 178.233 176.870 -0.126 0.000 1.085 137 L CA -0.430 54.414 54.840 0.005 0.000 0.813 137 L CB 0.704 42.763 42.059 -0.000 0.000 1.157 137 L HN 0.354 nan 8.230 nan 0.000 0.436 138 N N 2.183 120.713 118.700 -0.284 0.000 1.613 138 N HA -0.363 4.379 4.740 0.003 0.000 0.146 138 N C 1.185 176.103 175.510 -0.987 0.000 0.527 138 N CA 2.415 54.972 53.050 -0.820 0.000 1.174 138 N CB -0.717 37.185 38.487 -0.974 0.000 1.340 138 N HN 0.593 nan 8.380 nan 0.000 0.437 139 I N -0.057 119.844 120.570 -1.116 0.000 2.399 139 I HA -0.220 3.951 4.170 0.003 0.000 0.254 139 I C 1.725 177.459 176.117 -0.638 0.000 1.146 139 I CA 1.624 62.425 61.300 -0.831 0.000 1.412 139 I CB -0.338 37.061 38.000 -1.001 0.000 1.076 139 I HN 0.406 nan 8.210 nan 0.000 0.432 140 W N 0.615 121.819 121.300 -0.160 0.000 3.278 140 W HA 0.143 4.804 4.660 0.002 0.000 0.308 140 W C 1.704 178.188 176.519 -0.059 0.000 1.253 140 W CA -0.397 56.896 57.345 -0.087 0.000 1.759 140 W CB -0.166 29.239 29.460 -0.091 0.000 1.093 140 W HN -0.007 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.751 115.700 0.086 0.000 2.498 141 S HA 0.000 4.472 4.470 0.003 0.000 0.327 141 S CA 0.000 58.246 58.200 0.076 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517