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 1sxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 T N -1.788 112.790 114.554 0.040 0.000 3.003 2 T HA 0.417 4.768 4.350 0.001 0.000 0.261 2 T C 0.302 175.046 174.700 0.073 0.000 1.003 2 T CA 0.335 62.465 62.100 0.051 0.000 0.917 2 T CB -0.147 68.746 68.868 0.042 0.000 1.084 2 T HN 0.606 nan 8.240 nan 0.000 0.522 3 K N 0.674 121.121 120.400 0.078 0.000 2.498 3 K HA 0.803 5.124 4.320 0.001 0.000 0.254 3 K C -1.420 175.258 176.600 0.129 0.000 0.933 3 K CA -0.833 55.525 56.287 0.118 0.000 0.806 3 K CB 2.669 35.232 32.500 0.105 0.000 1.301 3 K HN 0.222 nan 8.250 nan 0.000 0.432 4 A N 1.332 124.281 122.820 0.214 0.000 2.566 4 A HA 0.870 5.190 4.320 0.001 0.000 0.292 4 A C -1.635 176.171 177.584 0.370 0.000 1.112 4 A CA -0.755 51.399 52.037 0.195 0.000 0.707 4 A CB 2.104 21.108 19.000 0.007 0.000 1.302 4 A HN 0.412 nan 8.150 nan 0.000 0.409 5 V N -0.881 119.193 119.914 0.267 0.000 3.178 5 V HA 0.705 4.826 4.120 0.001 0.000 0.302 5 V C -1.552 174.647 176.094 0.176 0.000 1.262 5 V CA -0.249 62.178 62.300 0.211 0.000 1.030 5 V CB 1.826 33.713 31.823 0.107 0.000 1.074 5 V HN 1.807 nan 8.190 nan 0.000 0.438 6 C N 4.723 124.094 119.300 0.117 0.000 2.701 6 C HA 0.772 5.232 4.460 0.001 0.000 0.336 6 C C -0.976 174.023 174.990 0.016 0.000 1.123 6 C CA -0.307 58.774 59.018 0.105 0.000 1.326 6 C CB 0.936 28.829 27.740 0.255 0.000 1.833 6 C HN 0.851 nan 8.230 nan 0.000 0.473 7 V N 7.348 127.266 119.914 0.008 0.000 2.350 7 V HA 0.381 4.502 4.120 0.001 0.000 0.276 7 V C 0.059 176.154 176.094 0.001 0.000 1.028 7 V CA -0.181 62.114 62.300 -0.008 0.000 0.860 7 V CB 1.226 33.045 31.823 -0.007 0.000 0.990 7 V HN 0.741 nan 8.190 nan 0.000 0.453 8 L N 5.958 127.182 121.223 0.001 0.000 2.292 8 L HA 0.578 4.918 4.340 0.001 0.000 0.284 8 L C 0.096 176.959 176.870 -0.011 0.000 1.065 8 L CA -0.155 54.687 54.840 0.003 0.000 0.806 8 L CB 0.950 43.018 42.059 0.015 0.000 1.175 8 L HN 0.555 nan 8.230 nan 0.000 0.431 9 K N 1.200 121.590 120.400 -0.016 0.000 2.508 9 K HA 0.778 5.098 4.320 0.001 0.000 0.260 9 K C -0.372 176.213 176.600 -0.025 0.000 0.949 9 K CA -0.605 55.670 56.287 -0.019 0.000 0.834 9 K CB 2.634 35.125 32.500 -0.015 0.000 1.365 9 K HN 0.697 nan 8.250 nan 0.000 0.437 10 G N -0.130 108.655 108.800 -0.025 0.000 3.058 10 G HA2 0.152 4.112 3.960 0.001 0.000 0.282 10 G HA3 0.152 4.112 3.960 0.001 0.000 0.282 10 G C -0.614 174.275 174.900 -0.019 0.000 1.248 10 G CA -0.322 44.763 45.100 -0.026 0.000 0.822 10 G HN 0.529 nan 8.290 nan 0.000 0.579 11 D N -0.312 120.078 120.400 -0.016 0.000 2.346 11 D HA 0.180 4.821 4.640 0.001 0.000 0.206 11 D C 1.426 177.720 176.300 -0.009 0.000 1.001 11 D CA 0.813 54.807 54.000 -0.011 0.000 0.871 11 D CB 0.720 41.516 40.800 -0.007 0.000 0.943 11 D HN 0.387 nan 8.370 nan 0.000 0.518 12 G N 0.922 109.714 108.800 -0.012 0.000 2.857 12 G HA2 0.314 4.274 3.960 0.001 0.000 0.217 12 G HA3 0.314 4.274 3.960 0.001 0.000 0.217 12 G C -1.706 173.184 174.900 -0.016 0.000 1.357 12 G CA -0.513 44.580 45.100 -0.012 0.000 1.033 12 G HN -0.103 nan 8.290 nan 0.000 0.571 13 P HA 0.160 nan 4.420 nan 0.000 0.249 13 P C 0.089 177.370 177.300 -0.032 0.000 1.229 13 P CA -0.051 63.036 63.100 -0.021 0.000 0.788 13 P CB 0.322 32.010 31.700 -0.019 0.000 1.072 14 V N 2.797 122.687 119.914 -0.040 0.000 2.508 14 V HA 0.145 4.265 4.120 0.001 0.000 0.281 14 V C 0.578 176.645 176.094 -0.045 0.000 1.041 14 V CA 0.328 62.594 62.300 -0.056 0.000 1.016 14 V CB 0.442 32.220 31.823 -0.075 0.000 0.984 14 V HN 0.309 nan 8.190 nan 0.000 0.478 15 Q N 4.128 123.901 119.800 -0.046 0.000 2.534 15 Q HA 0.844 5.185 4.340 0.001 0.000 0.290 15 Q C -0.583 175.395 176.000 -0.036 0.000 0.991 15 Q CA -0.802 54.980 55.803 -0.034 0.000 0.783 15 Q CB 2.755 31.477 28.738 -0.026 0.000 1.470 15 Q HN 0.808 nan 8.270 nan 0.000 0.406 16 G N 0.107 108.890 108.800 -0.027 0.000 2.451 16 G HA2 0.527 4.487 3.960 0.001 0.000 0.292 16 G HA3 0.527 4.487 3.960 0.001 0.000 0.292 16 G C -1.624 173.255 174.900 -0.036 0.000 1.427 16 G CA -0.493 44.587 45.100 -0.034 0.000 0.792 16 G HN 0.514 nan 8.290 nan 0.000 0.498 17 T N 1.120 115.638 114.554 -0.059 0.000 2.841 17 T HA 0.589 4.939 4.350 0.001 0.000 0.285 17 T C -0.517 174.061 174.700 -0.203 0.000 0.991 17 T CA -0.394 61.632 62.100 -0.123 0.000 0.966 17 T CB 1.184 69.984 68.868 -0.113 0.000 0.962 17 T HN 0.416 nan 8.240 nan 0.000 0.438 18 I N 3.720 124.137 120.570 -0.254 0.000 2.433 18 I HA 0.392 4.562 4.170 0.001 0.000 0.292 18 I C 0.075 175.850 176.117 -0.571 0.000 1.001 18 I CA -0.799 60.305 61.300 -0.326 0.000 1.119 18 I CB 1.415 39.307 38.000 -0.180 0.000 1.289 18 I HN 0.610 nan 8.210 nan 0.000 0.438 19 H N 5.693 124.595 119.070 -0.281 0.000 2.529 19 H HA 0.562 5.118 4.556 0.001 0.000 0.348 19 H C -1.225 173.871 175.328 -0.387 0.000 1.152 19 H CA -0.337 55.609 56.048 -0.169 0.000 1.202 19 H CB 2.146 31.867 29.762 -0.068 0.000 1.562 19 H HN 0.270 nan 8.280 nan 0.000 0.515 20 F N 0.557 120.606 119.950 0.164 0.000 2.540 20 F HA 0.308 4.836 4.527 0.001 0.000 0.317 20 F C 0.309 176.165 175.800 0.094 0.000 1.104 20 F CA -0.686 57.379 58.000 0.108 0.000 0.913 20 F CB 2.214 41.256 39.000 0.070 0.000 1.170 20 F HN 0.435 nan 8.300 nan 0.000 0.450 21 E N 1.478 121.816 120.200 0.231 0.000 2.275 21 E HA 0.724 5.074 4.350 0.001 0.000 0.270 21 E C -1.386 175.287 176.600 0.121 0.000 0.882 21 E CA -0.978 55.511 56.400 0.148 0.000 0.758 21 E CB 1.840 31.595 29.700 0.091 0.000 1.195 21 E HN 0.760 nan 8.360 nan 0.000 0.419 22 A N 3.230 126.109 122.820 0.098 0.000 2.396 22 A HA 0.559 4.880 4.320 0.001 0.000 0.279 22 A C -0.285 177.333 177.584 0.057 0.000 1.165 22 A CA 0.027 52.110 52.037 0.076 0.000 0.824 22 A CB 0.177 19.214 19.000 0.063 0.000 1.100 22 A HN 0.514 nan 8.150 nan 0.000 0.516 23 K N 2.329 122.759 120.400 0.050 0.000 2.559 23 K HA 0.679 4.999 4.320 0.001 0.000 0.249 23 K C 0.792 177.410 176.600 0.030 0.000 0.958 23 K CA 0.336 56.645 56.287 0.036 0.000 0.901 23 K CB 0.553 33.072 32.500 0.033 0.000 1.124 23 K HN 2.725 nan 8.250 nan 0.000 0.437 24 G N 1.171 109.987 108.800 0.025 0.000 2.514 24 G HA2 -0.247 3.714 3.960 0.001 0.000 0.265 24 G HA3 -0.247 3.714 3.960 0.001 0.000 0.265 24 G C 0.238 175.152 174.900 0.023 0.000 1.150 24 G CA 0.366 45.478 45.100 0.020 0.000 0.959 24 G HN 0.677 nan 8.290 nan 0.000 0.556 25 D N 1.002 121.413 120.400 0.018 0.000 2.368 25 D HA 0.327 4.968 4.640 0.001 0.000 0.218 25 D C 0.922 177.233 176.300 0.019 0.000 1.112 25 D CA 1.140 55.150 54.000 0.017 0.000 0.834 25 D CB 0.741 41.546 40.800 0.009 0.000 0.953 25 D HN 0.399 nan 8.370 nan 0.000 0.505 26 T N -0.478 114.092 114.554 0.027 0.000 2.905 26 T HA 0.507 4.857 4.350 0.001 0.000 0.283 26 T C -0.893 173.840 174.700 0.055 0.000 1.031 26 T CA -0.549 61.571 62.100 0.033 0.000 1.002 26 T CB 1.971 70.855 68.868 0.026 0.000 1.200 26 T HN -0.329 nan 8.240 nan 0.000 0.560 27 V N 2.352 122.310 119.914 0.074 0.000 2.487 27 V HA 0.528 4.649 4.120 0.001 0.000 0.298 27 V C -0.503 175.661 176.094 0.117 0.000 1.028 27 V CA -0.702 61.666 62.300 0.114 0.000 0.860 27 V CB 1.715 33.628 31.823 0.149 0.000 0.991 27 V HN 0.703 nan 8.190 nan 0.000 0.427 28 V N 5.786 125.766 119.914 0.110 0.000 2.394 28 V HA 0.471 4.591 4.120 0.001 0.000 0.282 28 V C -0.150 175.983 176.094 0.066 0.000 1.031 28 V CA -0.537 61.809 62.300 0.077 0.000 0.881 28 V CB 1.776 33.629 31.823 0.051 0.000 0.982 28 V HN 0.605 nan 8.190 nan 0.000 0.451 29 V N 4.874 124.806 119.914 0.030 0.000 2.384 29 V HA 0.699 4.819 4.120 0.001 0.000 0.287 29 V C 0.286 176.330 176.094 -0.084 0.000 1.020 29 V CA -0.263 61.978 62.300 -0.098 0.000 0.850 29 V CB 1.641 33.449 31.823 -0.026 0.000 0.987 29 V HN 1.055 nan 8.190 nan 0.000 0.436 30 T N 1.053 115.537 114.554 -0.117 0.000 2.887 30 T HA 1.006 5.356 4.350 0.001 0.000 0.292 30 T C -0.033 174.645 174.700 -0.036 0.000 1.087 30 T CA -0.240 61.833 62.100 -0.046 0.000 1.009 30 T CB 2.285 71.153 68.868 -0.001 0.000 1.203 30 T HN 1.550 nan 8.240 nan 0.000 0.518 31 G N 0.116 108.908 108.800 -0.014 0.000 2.350 31 G HA2 0.493 4.453 3.960 0.001 0.000 0.282 31 G HA3 0.493 4.453 3.960 0.001 0.000 0.282 31 G C -0.986 173.883 174.900 -0.052 0.000 1.314 31 G CA -0.144 44.952 45.100 -0.006 0.000 0.915 31 G HN 2.006 nan 8.290 nan 0.000 0.499 32 S N -1.410 114.253 115.700 -0.061 0.000 2.547 32 S HA 0.801 5.271 4.470 0.001 0.000 0.270 32 S C -1.159 173.393 174.600 -0.080 0.000 1.150 32 S CA -0.800 57.355 58.200 -0.076 0.000 0.850 32 S CB 1.826 64.998 63.200 -0.047 0.000 1.118 32 S HN 1.199 nan 8.310 nan 0.000 0.461 33 I N 2.029 122.539 120.570 -0.100 0.000 2.582 33 I HA 0.607 4.777 4.170 0.001 0.000 0.292 33 I C -0.129 175.936 176.117 -0.087 0.000 1.066 33 I CA -0.596 60.645 61.300 -0.097 0.000 1.053 33 I CB 2.627 40.545 38.000 -0.136 0.000 1.241 33 I HN 0.973 nan 8.210 nan 0.000 0.421 34 T N 0.144 114.655 114.554 -0.072 0.000 2.926 34 T HA 0.716 5.066 4.350 0.001 0.000 0.289 34 T C 0.654 175.314 174.700 -0.067 0.000 1.054 34 T CA -0.105 61.959 62.100 -0.061 0.000 1.015 34 T CB 1.861 70.704 68.868 -0.041 0.000 1.167 34 T HN 1.127 nan 8.240 nan 0.000 0.526 35 G N 0.168 108.935 108.800 -0.055 0.000 2.157 35 G HA2 -0.170 3.791 3.960 0.001 0.000 0.248 35 G HA3 -0.170 3.791 3.960 0.001 0.000 0.248 35 G C -0.135 174.721 174.900 -0.073 0.000 0.979 35 G CA 0.125 45.194 45.100 -0.052 0.000 0.650 35 G HN 0.850 nan 8.290 nan 0.000 0.529 36 L N 1.397 122.558 121.223 -0.103 0.000 2.399 36 L HA 0.607 4.947 4.340 0.001 0.000 0.265 36 L C 1.518 178.372 176.870 -0.027 0.000 1.089 36 L CA -0.333 54.409 54.840 -0.164 0.000 0.802 36 L CB 1.224 43.099 42.059 -0.307 0.000 1.180 36 L HN 0.346 nan 8.230 nan 0.000 0.454 37 T N -1.829 112.769 114.554 0.073 0.000 2.899 37 T HA 0.139 4.489 4.350 0.001 0.000 0.295 37 T C 0.015 174.842 174.700 0.211 0.000 1.033 37 T CA -0.779 61.407 62.100 0.143 0.000 1.084 37 T CB 1.095 70.057 68.868 0.156 0.000 0.979 37 T HN 0.633 nan 8.240 nan 0.000 0.532 38 E N 0.531 120.797 120.200 0.110 0.000 2.459 38 E HA 0.383 4.733 4.350 0.001 0.000 0.264 38 E C 0.799 177.445 176.600 0.076 0.000 1.055 38 E CA 0.868 57.316 56.400 0.081 0.000 0.957 38 E CB -0.470 29.254 29.700 0.040 0.000 0.952 38 E HN 1.206 nan 8.360 nan 0.000 0.448 39 G N 2.994 111.822 108.800 0.047 0.000 2.498 39 G HA2 -0.159 3.802 3.960 0.001 0.000 0.651 39 G HA3 -0.159 3.802 3.960 0.001 0.000 0.651 39 G C -1.282 173.586 174.900 -0.054 0.000 1.284 39 G CA -0.362 44.726 45.100 -0.020 0.000 0.950 39 G HN 0.633 nan 8.290 nan 0.000 0.511 40 D N 0.911 121.229 120.400 -0.137 0.000 2.304 40 D HA 0.616 5.256 4.640 0.001 0.000 0.247 40 D C 0.182 176.251 176.300 -0.386 0.000 1.089 40 D CA 0.398 54.318 54.000 -0.133 0.000 0.910 40 D CB 0.513 41.273 40.800 -0.067 0.000 1.199 40 D HN 0.441 nan 8.370 nan 0.000 0.426 41 H N 0.003 119.093 119.070 0.034 0.000 2.877 41 H HA 0.361 4.917 4.556 0.001 0.000 0.347 41 H C 0.384 175.768 175.328 0.093 0.000 1.042 41 H CA -0.794 55.294 56.048 0.067 0.000 1.276 41 H CB 1.699 31.489 29.762 0.048 0.000 1.681 41 H HN 0.437 nan 8.280 nan 0.000 0.521 42 G N 1.699 110.623 108.800 0.206 0.000 2.414 42 G HA2 0.168 4.128 3.960 0.001 0.000 0.236 42 G HA3 0.168 4.128 3.960 0.001 0.000 0.236 42 G C -0.912 174.022 174.900 0.058 0.000 1.293 42 G CA 0.152 45.304 45.100 0.088 0.000 0.869 42 G HN 0.388 nan 8.290 nan 0.000 0.556 43 F N 2.497 122.188 119.950 -0.431 0.000 2.745 43 F HA 0.511 5.038 4.527 0.001 0.000 0.343 43 F C -0.433 175.228 175.800 -0.231 0.000 1.196 43 F CA -0.991 56.877 58.000 -0.220 0.000 1.021 43 F CB 1.024 39.994 39.000 -0.049 0.000 1.297 43 F HN 0.630 nan 8.300 nan 0.000 0.486 44 H N 2.668 121.707 119.070 -0.051 0.000 2.946 44 H HA 0.704 5.260 4.556 0.001 0.000 0.365 44 H C -1.277 173.999 175.328 -0.086 0.000 1.197 44 H CA -1.463 54.505 56.048 -0.132 0.000 1.131 44 H CB 2.236 31.842 29.762 -0.260 0.000 1.849 44 H HN 0.236 nan 8.280 nan 0.000 0.555 45 V N 2.405 122.352 119.914 0.055 0.000 2.383 45 V HA 0.127 4.248 4.120 0.001 0.000 0.275 45 V C 0.090 176.263 176.094 0.133 0.000 1.036 45 V CA -0.475 61.872 62.300 0.078 0.000 0.889 45 V CB 0.393 32.250 31.823 0.057 0.000 0.985 45 V HN 0.694 nan 8.190 nan 0.000 0.459 46 H N 2.860 121.952 119.070 0.037 0.000 2.483 46 H HA 0.207 4.763 4.556 0.001 0.000 0.338 46 H C 0.698 175.972 175.328 -0.089 0.000 1.152 46 H CA -0.389 55.694 56.048 0.058 0.000 1.264 46 H CB 2.200 32.019 29.762 0.094 0.000 1.510 46 H HN 0.678 nan 8.280 nan 0.000 0.530 47 Q N 1.773 121.505 119.800 -0.113 0.000 2.061 47 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 47 Q C -0.422 175.227 176.000 -0.586 0.000 0.984 47 Q CA 1.491 57.026 55.803 -0.447 0.000 0.846 47 Q CB 0.245 28.512 28.738 -0.784 0.000 0.902 47 Q HN 0.314 nan 8.270 nan 0.000 0.421 48 F N -1.222 118.741 119.950 0.022 0.000 2.422 48 F HA 0.442 4.970 4.527 0.001 0.000 0.333 48 F C 0.896 176.679 175.800 -0.029 0.000 1.095 48 F CA -1.022 56.968 58.000 -0.017 0.000 1.038 48 F CB 1.511 40.514 39.000 0.005 0.000 1.156 48 F HN -0.095 nan 8.300 nan 0.000 0.483 49 G N 0.987 109.872 108.800 0.142 0.000 3.882 49 G HA2 0.087 4.047 3.960 0.001 0.000 0.283 49 G HA3 0.087 4.047 3.960 0.001 0.000 0.283 49 G C -0.762 174.171 174.900 0.056 0.000 1.283 49 G CA -0.176 44.953 45.100 0.049 0.000 1.402 49 G HN 0.491 nan 8.290 nan 0.000 0.618 50 D N 0.477 120.931 120.400 0.090 0.000 2.454 50 D HA 0.079 4.719 4.640 0.001 0.000 0.225 50 D C 0.280 176.596 176.300 0.028 0.000 1.081 50 D CA -0.477 53.548 54.000 0.042 0.000 0.864 50 D CB 0.460 41.277 40.800 0.028 0.000 1.040 50 D HN 0.257 nan 8.370 nan 0.000 0.517 51 N N 2.624 121.329 118.700 0.008 0.000 2.279 51 N HA -0.064 4.676 4.740 0.001 0.000 0.226 51 N C 1.082 176.588 175.510 -0.006 0.000 1.126 51 N CA 0.087 53.136 53.050 -0.001 0.000 0.846 51 N CB 0.498 38.981 38.487 -0.006 0.000 1.050 51 N HN 0.393 nan 8.380 nan 0.000 0.502 52 T N -2.039 112.510 114.554 -0.009 0.000 2.915 52 T HA -0.090 4.260 4.350 0.001 0.000 0.269 52 T C 1.016 175.710 174.700 -0.011 0.000 1.071 52 T CA 1.016 63.108 62.100 -0.013 0.000 1.132 52 T CB -0.040 68.816 68.868 -0.020 0.000 0.878 52 T HN 0.236 nan 8.240 nan 0.000 0.479 53 Q N 1.281 121.077 119.800 -0.007 0.000 2.354 53 Q HA 0.524 4.864 4.340 0.001 0.000 0.372 53 Q C 0.998 176.995 176.000 -0.005 0.000 0.923 53 Q CA -0.279 55.521 55.803 -0.005 0.000 1.123 53 Q CB 0.731 29.468 28.738 -0.002 0.000 1.298 53 Q HN 0.632 nan 8.270 nan 0.000 0.419 54 G N 0.329 109.124 108.800 -0.008 0.000 2.547 54 G HA2 -0.350 3.610 3.960 0.001 0.000 0.271 54 G HA3 -0.350 3.610 3.960 0.001 0.000 0.271 54 G C 0.683 175.571 174.900 -0.020 0.000 1.209 54 G CA -0.088 45.004 45.100 -0.014 0.000 0.959 54 G HN 0.469 nan 8.290 nan 0.000 0.563 55 c N 0.713 119.292 118.600 -0.035 0.000 2.562 55 c HA 0.249 4.820 4.570 0.001 0.000 0.266 55 c C 2.999 177.061 174.090 -0.046 0.000 1.382 55 c CA 1.481 57.772 56.329 -0.063 0.000 1.742 55 c CB -1.467 40.979 42.510 -0.106 0.000 1.812 55 c HN 0.807 nan 8.230 nan 0.000 0.559 56 T N 1.628 116.176 114.554 -0.010 0.000 2.788 56 T HA -0.128 4.223 4.350 0.001 0.000 0.268 56 T C 1.843 176.572 174.700 0.048 0.000 1.044 56 T CA 1.949 64.060 62.100 0.020 0.000 1.139 56 T CB -0.279 68.602 68.868 0.021 0.000 0.867 56 T HN 0.746 nan 8.240 nan 0.000 0.454 57 S N 1.259 116.982 115.700 0.039 0.000 2.660 57 S HA 0.339 4.809 4.470 0.001 0.000 0.223 57 S C 2.044 176.726 174.600 0.138 0.000 0.963 57 S CA 0.311 58.547 58.200 0.061 0.000 0.932 57 S CB -0.279 62.931 63.200 0.017 0.000 0.775 57 S HN 0.477 nan 8.310 nan 0.000 0.531 58 A N 1.452 124.347 122.820 0.125 0.000 2.168 58 A HA 0.500 4.820 4.320 0.001 0.000 0.215 58 A C 1.560 179.344 177.584 0.333 0.000 1.152 58 A CA 0.623 52.772 52.037 0.188 0.000 0.716 58 A CB -1.169 17.853 19.000 0.036 0.000 0.794 58 A HN 1.370 nan 8.150 nan 0.000 0.465 59 G N -1.037 107.971 108.800 0.346 0.000 2.693 59 G HA2 -0.125 3.836 3.960 0.001 0.000 0.226 59 G HA3 -0.125 3.836 3.960 0.001 0.000 0.226 59 G C -2.625 172.449 174.900 0.290 0.000 1.354 59 G CA -0.292 45.027 45.100 0.365 0.000 0.873 59 G HN 0.441 nan 8.290 nan 0.000 0.562 60 P HA 0.279 nan 4.420 nan 0.000 0.289 60 P C 0.051 177.209 177.300 -0.236 0.000 1.299 60 P CA -0.374 62.679 63.100 -0.078 0.000 0.766 60 P CB 0.209 31.814 31.700 -0.158 0.000 1.226 61 H N -1.422 117.332 119.070 -0.527 0.000 2.871 61 H HA 0.048 4.605 4.556 0.001 0.000 0.355 61 H C 0.063 175.182 175.328 -0.349 0.000 1.092 61 H CA -0.643 55.057 56.048 -0.580 0.000 1.420 61 H CB -0.040 29.376 29.762 -0.577 0.000 1.400 61 H HN 0.279 nan 8.280 nan 0.000 0.604 62 F N 3.125 122.952 119.950 -0.205 0.000 2.541 62 F HA 0.034 4.562 4.527 0.001 0.000 0.378 62 F C 0.057 175.775 175.800 -0.136 0.000 1.068 62 F CA -0.601 57.289 58.000 -0.184 0.000 1.199 62 F CB 0.043 38.970 39.000 -0.123 0.000 1.091 62 F HN 0.479 nan 8.300 nan 0.000 0.555 63 N N 7.966 126.428 118.700 -0.396 0.000 2.697 63 N HA 0.305 5.045 4.740 0.001 0.000 0.253 63 N C -2.152 173.173 175.510 -0.308 0.000 1.604 63 N CA -1.499 51.353 53.050 -0.331 0.000 0.772 63 N CB 0.610 38.949 38.487 -0.247 0.000 1.267 63 N HN 0.265 nan 8.380 nan 0.000 0.510 64 P HA -0.055 nan 4.420 nan 0.000 0.220 64 P C 0.858 178.068 177.300 -0.150 0.000 1.148 64 P CA 0.797 63.714 63.100 -0.306 0.000 0.803 64 P CB 0.601 32.035 31.700 -0.444 0.000 0.782 65 L N -0.849 120.320 121.223 -0.090 0.000 2.611 65 L HA 0.156 4.496 4.340 0.001 0.000 0.229 65 L C 0.379 177.241 176.870 -0.013 0.000 1.137 65 L CA -0.085 54.743 54.840 -0.021 0.000 0.901 65 L CB -0.632 41.440 42.059 0.022 0.000 1.098 65 L HN -0.164 nan 8.230 nan 0.000 0.456 66 S N 0.574 116.264 115.700 -0.016 0.000 3.550 66 S HA -0.177 4.293 4.470 0.001 0.000 0.372 66 S C 0.372 174.992 174.600 0.033 0.000 0.966 66 S CA 0.926 59.133 58.200 0.012 0.000 1.229 66 S CB -1.179 62.021 63.200 0.001 0.000 0.917 66 S HN 0.453 nan 8.310 nan 0.000 0.496 67 K N 0.294 120.731 120.400 0.062 0.000 2.416 67 K HA 0.505 4.825 4.320 0.001 0.000 0.244 67 K C 0.454 177.053 176.600 -0.002 0.000 1.044 67 K CA -0.921 55.373 56.287 0.011 0.000 0.972 67 K CB 0.914 33.397 32.500 -0.028 0.000 1.286 67 K HN 0.094 nan 8.250 nan 0.000 0.500 68 K N 0.445 120.777 120.400 -0.113 0.000 2.109 68 K HA 0.142 4.463 4.320 0.001 0.000 0.243 68 K C -0.393 175.886 176.600 -0.535 0.000 1.006 68 K CA -0.553 55.629 56.287 -0.175 0.000 0.917 68 K CB 0.627 33.070 32.500 -0.095 0.000 1.081 68 K HN 0.423 nan 8.250 nan 0.000 0.468 69 H N -0.700 117.982 119.070 -0.647 0.000 2.815 69 H HA 0.277 4.833 4.556 0.001 0.000 0.350 69 H C -0.011 175.138 175.328 -0.298 0.000 1.080 69 H CA 1.153 56.818 56.048 -0.638 0.000 1.433 69 H CB 0.548 30.187 29.762 -0.204 0.000 1.432 69 H HN 0.647 nan 8.280 nan 0.000 0.592 70 G N 1.692 110.012 108.800 -0.800 0.000 2.749 70 G HA2 0.502 4.463 3.960 0.001 0.000 0.300 70 G HA3 0.502 4.463 3.960 0.001 0.000 0.300 70 G C -0.473 174.161 174.900 -0.443 0.000 1.352 70 G CA -0.483 44.348 45.100 -0.448 0.000 0.789 70 G HN 0.886 nan 8.290 nan 0.000 0.509 71 G N -0.960 107.720 108.800 -0.200 0.000 2.502 71 G HA2 0.583 4.544 3.960 0.001 0.000 0.305 71 G HA3 0.583 4.544 3.960 0.001 0.000 0.305 71 G C -1.127 173.725 174.900 -0.080 0.000 1.190 71 G CA -1.008 44.032 45.100 -0.099 0.000 0.933 71 G HN 0.337 nan 8.290 nan 0.000 0.503 72 P HA -0.019 nan 4.420 nan 0.000 0.220 72 P C 1.400 178.689 177.300 -0.017 0.000 1.148 72 P CA 0.778 63.875 63.100 -0.005 0.000 0.803 72 P CB 0.280 32.003 31.700 0.038 0.000 0.782 73 K N -0.756 119.633 120.400 -0.019 0.000 2.444 73 K HA 0.083 4.404 4.320 0.001 0.000 0.193 73 K C 0.494 177.073 176.600 -0.035 0.000 1.024 73 K CA 0.142 56.416 56.287 -0.021 0.000 1.077 73 K CB -0.724 31.769 32.500 -0.012 0.000 0.833 73 K HN 0.332 nan 8.250 nan 0.000 0.517 74 D N 0.608 120.977 120.400 -0.052 0.000 2.313 74 D HA 0.078 4.719 4.640 0.001 0.000 0.247 74 D C 1.232 177.494 176.300 -0.064 0.000 1.094 74 D CA -0.105 53.858 54.000 -0.061 0.000 0.925 74 D CB 1.458 42.207 40.800 -0.086 0.000 1.188 74 D HN 0.080 nan 8.370 nan 0.000 0.430 75 E N 0.832 120.998 120.200 -0.057 0.000 2.076 75 E HA -0.172 4.178 4.350 0.001 0.000 0.190 75 E C 0.164 176.723 176.600 -0.068 0.000 0.979 75 E CA 0.903 57.269 56.400 -0.056 0.000 0.807 75 E CB 0.148 29.822 29.700 -0.044 0.000 0.761 75 E HN 0.328 nan 8.360 nan 0.000 0.454 76 E N 0.927 121.080 120.200 -0.078 0.000 2.001 76 E HA 0.197 4.548 4.350 0.001 0.000 0.279 76 E C -0.869 175.641 176.600 -0.150 0.000 1.045 76 E CA -0.314 56.029 56.400 -0.095 0.000 0.833 76 E CB 0.073 29.723 29.700 -0.085 0.000 1.077 76 E HN 0.275 nan 8.360 nan 0.000 0.397 77 R N 2.030 122.433 120.500 -0.162 0.000 2.716 77 R HA 0.436 4.777 4.340 0.001 0.000 0.271 77 R C -0.916 175.285 176.300 -0.166 0.000 1.028 77 R CA -0.959 54.996 56.100 -0.241 0.000 0.883 77 R CB 0.652 30.842 30.300 -0.183 0.000 1.250 77 R HN 0.378 nan 8.270 nan 0.000 0.465 78 H N -0.391 118.621 119.070 -0.096 0.000 2.547 78 H HA 0.157 4.714 4.556 0.001 0.000 0.362 78 H C 1.081 176.354 175.328 -0.092 0.000 1.181 78 H CA -0.654 55.348 56.048 -0.076 0.000 1.376 78 H CB 1.731 31.492 29.762 -0.002 0.000 1.488 78 H HN 0.284 nan 8.280 nan 0.000 0.583 79 V N 1.823 121.730 119.914 -0.012 0.000 2.392 79 V HA -0.202 3.918 4.120 0.001 0.000 0.249 79 V C 2.196 178.333 176.094 0.071 0.000 1.059 79 V CA 2.318 64.599 62.300 -0.031 0.000 1.051 79 V CB -0.673 31.042 31.823 -0.179 0.000 0.658 79 V HN 1.050 nan 8.190 nan 0.000 0.455 80 G N -0.603 108.260 108.800 0.105 0.000 3.155 80 G HA2 -0.043 3.918 3.960 0.001 0.000 0.213 80 G HA3 -0.043 3.918 3.960 0.001 0.000 0.213 80 G C -0.008 174.915 174.900 0.040 0.000 1.196 80 G CA -0.104 45.064 45.100 0.114 0.000 0.846 80 G HN 0.420 nan 8.290 nan 0.000 0.516 81 D N 0.734 121.167 120.400 0.056 0.000 2.441 81 D HA 0.252 4.893 4.640 0.001 0.000 0.221 81 D C 1.116 177.485 176.300 0.115 0.000 1.156 81 D CA -0.184 53.860 54.000 0.073 0.000 0.896 81 D CB 1.243 42.009 40.800 -0.057 0.000 1.028 81 D HN 0.096 nan 8.370 nan 0.000 0.509 82 L N 1.415 122.751 121.223 0.189 0.000 2.685 82 L HA 0.260 4.601 4.340 0.001 0.000 0.233 82 L C 1.537 178.552 176.870 0.242 0.000 1.173 82 L CA -0.326 54.633 54.840 0.197 0.000 0.961 82 L CB -0.502 41.680 42.059 0.205 0.000 1.217 82 L HN 0.502 nan 8.230 nan 0.000 0.478 83 G N 1.078 110.021 108.800 0.237 0.000 2.527 83 G HA2 -0.268 3.693 3.960 0.001 0.000 0.268 83 G HA3 -0.268 3.693 3.960 0.001 0.000 0.268 83 G C -0.178 174.846 174.900 0.207 0.000 1.175 83 G CA -0.343 44.878 45.100 0.202 0.000 0.962 83 G HN 0.335 nan 8.290 nan 0.000 0.560 84 N N -0.048 118.739 118.700 0.145 0.000 2.292 84 N HA 0.624 5.364 4.740 0.001 0.000 0.303 84 N C 0.034 175.571 175.510 0.045 0.000 1.140 84 N CA 0.247 53.364 53.050 0.111 0.000 0.788 84 N CB 2.163 40.691 38.487 0.068 0.000 1.361 84 N HN 1.204 nan 8.380 nan 0.000 0.489 85 V N -1.424 118.483 119.914 -0.011 0.000 2.732 85 V HA 0.722 4.842 4.120 0.001 0.000 0.310 85 V C 0.048 176.130 176.094 -0.021 0.000 1.053 85 V CA -0.468 61.754 62.300 -0.131 0.000 0.957 85 V CB 1.615 33.203 31.823 -0.392 0.000 1.018 85 V HN 0.547 nan 8.190 nan 0.000 0.452 86 T N 3.059 117.598 114.554 -0.025 0.000 2.786 86 T HA 0.757 5.108 4.350 0.001 0.000 0.283 86 T C 0.027 174.741 174.700 0.023 0.000 0.992 86 T CA 0.051 62.162 62.100 0.019 0.000 0.954 86 T CB 1.261 70.127 68.868 -0.002 0.000 0.934 86 T HN 1.309 nan 8.240 nan 0.000 0.440 87 A N 3.440 126.309 122.820 0.082 0.000 2.309 87 A HA 0.630 4.950 4.320 0.001 0.000 0.298 87 A C 0.426 178.029 177.584 0.031 0.000 1.165 87 A CA -0.846 51.218 52.037 0.045 0.000 0.821 87 A CB 0.274 19.316 19.000 0.070 0.000 1.102 87 A HN 0.869 nan 8.150 nan 0.000 0.500 88 D N 2.132 122.537 120.400 0.008 0.000 2.398 88 D HA 0.363 5.004 4.640 0.001 0.000 0.264 88 D C 1.348 177.655 176.300 0.011 0.000 1.263 88 D CA 0.265 54.269 54.000 0.006 0.000 1.037 88 D CB 0.156 40.954 40.800 -0.004 0.000 1.101 88 D HN 0.458 nan 8.370 nan 0.000 0.551 89 K N -0.429 119.975 120.400 0.007 0.000 2.211 89 K HA -0.128 4.193 4.320 0.001 0.000 0.204 89 K C 1.515 178.119 176.600 0.006 0.000 1.047 89 K CA 1.540 57.832 56.287 0.008 0.000 0.935 89 K CB -1.045 31.458 32.500 0.005 0.000 0.728 89 K HN 0.519 nan 8.250 nan 0.000 0.452 90 N N -0.652 118.049 118.700 0.001 0.000 2.322 90 N HA 0.115 4.855 4.740 0.001 0.000 0.194 90 N C 1.025 176.531 175.510 -0.006 0.000 1.126 90 N CA 0.829 53.877 53.050 -0.003 0.000 0.845 90 N CB 0.851 39.334 38.487 -0.007 0.000 0.976 90 N HN 0.625 nan 8.380 nan 0.000 0.475 91 G N 0.202 109.000 108.800 -0.002 0.000 2.143 91 G HA2 -0.254 3.706 3.960 0.001 0.000 0.249 91 G HA3 -0.254 3.706 3.960 0.001 0.000 0.249 91 G C -0.134 174.746 174.900 -0.033 0.000 0.981 91 G CA 0.053 45.145 45.100 -0.013 0.000 0.665 91 G HN 0.182 nan 8.290 nan 0.000 0.528 92 V N 0.707 120.605 119.914 -0.028 0.000 2.394 92 V HA 0.775 4.896 4.120 0.001 0.000 0.282 92 V C 0.590 176.657 176.094 -0.045 0.000 1.031 92 V CA -0.082 62.194 62.300 -0.040 0.000 0.881 92 V CB 1.473 33.277 31.823 -0.031 0.000 0.982 92 V HN 1.166 nan 8.190 nan 0.000 0.451 93 A N 6.495 129.272 122.820 -0.072 0.000 2.331 93 A HA 0.828 5.148 4.320 0.001 0.000 0.320 93 A C -0.767 176.753 177.584 -0.107 0.000 1.138 93 A CA -0.556 51.428 52.037 -0.089 0.000 0.790 93 A CB 0.759 19.684 19.000 -0.125 0.000 1.206 93 A HN 0.593 nan 8.150 nan 0.000 0.470 94 I N 3.275 123.789 120.570 -0.093 0.000 2.331 94 I HA 0.299 4.469 4.170 0.001 0.000 0.292 94 I C -0.102 175.944 176.117 -0.118 0.000 0.998 94 I CA -0.561 60.687 61.300 -0.087 0.000 1.267 94 I CB 1.078 39.045 38.000 -0.055 0.000 1.386 94 I HN 0.293 nan 8.210 nan 0.000 0.476 95 V N 5.889 125.723 119.914 -0.134 0.000 2.427 95 V HA 0.386 4.507 4.120 0.001 0.000 0.286 95 V C -0.343 175.700 176.094 -0.084 0.000 1.034 95 V CA -0.407 61.795 62.300 -0.163 0.000 0.893 95 V CB 1.771 33.453 31.823 -0.235 0.000 0.982 95 V HN 0.749 nan 8.190 nan 0.000 0.452 96 D N 4.198 124.564 120.400 -0.057 0.000 2.319 96 D HA 0.536 5.177 4.640 0.001 0.000 0.237 96 D C -1.116 175.185 176.300 0.002 0.000 1.353 96 D CA -0.097 53.889 54.000 -0.023 0.000 0.992 96 D CB 0.697 41.484 40.800 -0.021 0.000 1.368 96 D HN 0.436 nan 8.370 nan 0.000 0.564 97 I N 2.465 123.051 120.570 0.027 0.000 2.647 97 I HA 0.483 4.654 4.170 0.001 0.000 0.295 97 I C -0.690 175.462 176.117 0.059 0.000 1.078 97 I CA -1.206 60.128 61.300 0.057 0.000 1.048 97 I CB 2.417 40.485 38.000 0.114 0.000 1.239 97 I HN 0.033 nan 8.210 nan 0.000 0.421 98 V N 3.877 123.824 119.914 0.054 0.000 2.448 98 V HA 0.389 4.509 4.120 0.001 0.000 0.295 98 V C -1.003 175.125 176.094 0.057 0.000 1.025 98 V CA -0.387 61.945 62.300 0.053 0.000 0.859 98 V CB 1.842 33.685 31.823 0.035 0.000 0.988 98 V HN 0.690 nan 8.190 nan 0.000 0.431 99 D N 5.294 125.735 120.400 0.068 0.000 2.646 99 D HA 0.574 5.215 4.640 0.001 0.000 0.245 99 D C -1.863 174.456 176.300 0.031 0.000 1.099 99 D CA -1.542 52.492 54.000 0.056 0.000 0.849 99 D CB 3.162 44.015 40.800 0.089 0.000 1.448 99 D HN 0.280 nan 8.370 nan 0.000 0.489 100 P HA 0.095 nan 4.420 nan 0.000 0.251 100 P C 0.825 178.077 177.300 -0.081 0.000 1.223 100 P CA 0.298 63.379 63.100 -0.032 0.000 0.796 100 P CB 0.676 32.351 31.700 -0.041 0.000 1.068 101 L N -0.565 120.613 121.223 -0.076 0.000 2.500 101 L HA 0.238 4.578 4.340 0.001 0.000 0.219 101 L C 1.592 178.418 176.870 -0.074 0.000 1.057 101 L CA -0.098 54.644 54.840 -0.162 0.000 0.854 101 L CB -0.063 41.925 42.059 -0.118 0.000 1.078 101 L HN -0.123 nan 8.230 nan 0.000 0.480 102 I N -2.789 117.811 120.570 0.049 0.000 2.945 102 I HA 0.411 4.582 4.170 0.001 0.000 0.292 102 I C 0.249 176.438 176.117 0.121 0.000 1.093 102 I CA -0.007 61.381 61.300 0.147 0.000 1.336 102 I CB 1.402 39.493 38.000 0.152 0.000 1.435 102 I HN -0.094 nan 8.210 nan 0.000 0.593 103 S N 2.477 118.268 115.700 0.151 0.000 2.656 103 S HA 0.540 5.011 4.470 0.001 0.000 0.273 103 S C -0.266 174.371 174.600 0.061 0.000 1.168 103 S CA -0.879 57.389 58.200 0.113 0.000 0.817 103 S CB 1.524 64.815 63.200 0.151 0.000 1.146 103 S HN 0.722 nan 8.310 nan 0.000 0.475 104 L N 2.003 123.252 121.223 0.043 0.000 2.857 104 L HA 0.409 4.750 4.340 0.001 0.000 0.249 104 L C -0.198 176.676 176.870 0.006 0.000 1.172 104 L CA -0.085 54.754 54.840 -0.002 0.000 0.980 104 L CB 0.304 42.370 42.059 0.012 0.000 1.299 104 L HN 0.690 nan 8.230 nan 0.000 0.535 105 S N -1.580 114.141 115.700 0.035 0.000 2.552 105 S HA 0.793 5.263 4.470 0.001 0.000 0.272 105 S C -0.193 174.443 174.600 0.058 0.000 1.150 105 S CA -0.260 57.958 58.200 0.031 0.000 0.849 105 S CB 2.195 65.412 63.200 0.029 0.000 1.113 105 S HN 0.332 nan 8.310 nan 0.000 0.458 106 G N 1.447 110.269 108.800 0.037 0.000 2.615 106 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 106 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 106 G C 0.376 175.287 174.900 0.018 0.000 1.339 106 G CA 0.320 45.444 45.100 0.040 0.000 0.884 106 G HN 0.999 nan 8.290 nan 0.000 0.559 107 E N -1.023 119.153 120.200 -0.039 0.000 2.160 107 E HA -0.126 4.225 4.350 0.001 0.000 0.195 107 E C 1.519 177.958 176.600 -0.268 0.000 0.991 107 E CA 1.613 57.887 56.400 -0.211 0.000 0.810 107 E CB -0.091 29.366 29.700 -0.405 0.000 0.742 107 E HN 0.527 nan 8.360 nan 0.000 0.466 108 Y N 0.185 120.568 120.300 0.139 0.000 2.532 108 Y HA 0.190 4.740 4.550 0.001 0.000 0.283 108 Y C 0.732 176.783 175.900 0.251 0.000 1.181 108 Y CA -0.225 58.016 58.100 0.236 0.000 1.256 108 Y CB 0.493 39.020 38.460 0.113 0.000 1.112 108 Y HN -0.156 nan 8.280 nan 0.000 0.521 109 S N 1.366 117.173 115.700 0.178 0.000 2.549 109 S HA 0.075 4.545 4.470 0.001 0.000 0.286 109 S C 1.227 175.746 174.600 -0.136 0.000 1.314 109 S CA -0.294 57.925 58.200 0.031 0.000 1.062 109 S CB 0.131 63.312 63.200 -0.031 0.000 0.865 109 S HN 0.518 nan 8.310 nan 0.000 0.498 110 I N 2.947 123.408 120.570 -0.182 0.000 3.956 110 I HA 0.381 4.552 4.170 0.001 0.000 0.333 110 I C -0.237 175.677 176.117 -0.338 0.000 1.302 110 I CA -0.545 60.550 61.300 -0.340 0.000 1.122 110 I CB 0.067 37.891 38.000 -0.294 0.000 1.013 110 I HN 0.351 nan 8.210 nan 0.000 0.405 111 I N 3.703 124.121 120.570 -0.253 0.000 2.683 111 I HA 0.148 4.318 4.170 0.001 0.000 0.286 111 I C 1.543 177.552 176.117 -0.181 0.000 1.175 111 I CA 1.197 62.374 61.300 -0.205 0.000 1.429 111 I CB -0.219 37.703 38.000 -0.130 0.000 1.371 111 I HN 0.606 nan 8.210 nan 0.000 0.569 112 G N 6.134 114.843 108.800 -0.152 0.000 2.176 112 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 112 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 112 G C 0.603 175.429 174.900 -0.124 0.000 0.979 112 G CA -0.177 44.856 45.100 -0.112 0.000 0.641 112 G HN 0.577 nan 8.290 nan 0.000 0.530 113 R N -0.543 119.844 120.500 -0.188 0.000 2.843 113 R HA 0.717 5.057 4.340 0.001 0.000 0.232 113 R C -0.528 175.703 176.300 -0.115 0.000 1.305 113 R CA -0.325 55.664 56.100 -0.185 0.000 1.096 113 R CB 0.708 30.794 30.300 -0.357 0.000 1.455 113 R HN 0.116 nan 8.270 nan 0.000 0.520 114 T N 1.372 115.890 114.554 -0.060 0.000 2.797 114 T HA 0.310 4.660 4.350 0.001 0.000 0.279 114 T C -0.666 174.031 174.700 -0.006 0.000 0.991 114 T CA -0.576 61.510 62.100 -0.024 0.000 0.979 114 T CB 1.277 70.146 68.868 0.002 0.000 0.943 114 T HN 0.199 nan 8.240 nan 0.000 0.444 115 M N 4.456 124.045 119.600 -0.019 0.000 2.144 115 M HA 0.503 4.984 4.480 0.001 0.000 0.356 115 M C -1.228 175.030 176.300 -0.069 0.000 1.217 115 M CA -0.613 54.657 55.300 -0.049 0.000 1.087 115 M CB 0.358 32.964 32.600 0.011 0.000 1.609 115 M HN 0.352 nan 8.290 nan 0.000 0.467 116 V N 5.379 125.234 119.914 -0.099 0.000 2.680 116 V HA 0.647 4.767 4.120 0.001 0.000 0.309 116 V C -1.085 174.948 176.094 -0.101 0.000 1.052 116 V CA -0.959 61.233 62.300 -0.181 0.000 0.908 116 V CB 2.019 33.586 31.823 -0.425 0.000 1.001 116 V HN 0.627 nan 8.190 nan 0.000 0.431 117 V N 4.710 124.585 119.914 -0.065 0.000 2.417 117 V HA 0.566 4.687 4.120 0.001 0.000 0.291 117 V C -0.411 175.645 176.094 -0.064 0.000 1.024 117 V CA -0.200 62.151 62.300 0.086 0.000 0.861 117 V CB 1.219 33.118 31.823 0.126 0.000 0.985 117 V HN 0.907 nan 8.190 nan 0.000 0.436 118 H N 3.509 122.664 119.070 0.142 0.000 2.559 118 H HA 0.319 4.876 4.556 0.001 0.000 0.343 118 H C 0.604 176.082 175.328 0.250 0.000 1.209 118 H CA 0.035 56.182 56.048 0.165 0.000 1.287 118 H CB 2.098 31.971 29.762 0.185 0.000 1.650 118 H HN 0.835 nan 8.280 nan 0.000 0.567 119 E N 0.646 121.063 120.200 0.361 0.000 2.106 119 E HA -0.072 4.279 4.350 0.001 0.000 0.192 119 E C -0.155 176.602 176.600 0.262 0.000 0.984 119 E CA 1.000 57.585 56.400 0.308 0.000 0.806 119 E CB 0.360 30.174 29.700 0.191 0.000 0.750 119 E HN 0.305 nan 8.360 nan 0.000 0.458 120 K N 0.414 120.917 120.400 0.172 0.000 2.280 120 K HA 0.402 4.722 4.320 0.001 0.000 0.234 120 K C -2.617 173.981 176.600 -0.004 0.000 1.028 120 K CA -2.327 53.975 56.287 0.026 0.000 0.882 120 K CB 0.938 33.462 32.500 0.039 0.000 1.194 120 K HN -0.143 nan 8.250 nan 0.000 0.458 121 P HA -0.032 nan 4.420 nan 0.000 0.269 121 P C -0.704 176.625 177.300 0.049 0.000 1.209 121 P CA 0.092 63.179 63.100 -0.021 0.000 0.776 121 P CB 0.403 32.084 31.700 -0.032 0.000 0.876 122 D N 1.800 122.265 120.400 0.108 0.000 2.277 122 D HA 0.019 4.659 4.640 0.001 0.000 0.249 122 D C 0.319 176.710 176.300 0.151 0.000 1.134 122 D CA -0.285 53.828 54.000 0.188 0.000 0.863 122 D CB 0.582 41.593 40.800 0.352 0.000 1.143 122 D HN 0.313 nan 8.370 nan 0.000 0.458 123 D N 3.693 124.171 120.400 0.129 0.000 2.328 123 D HA -0.037 4.603 4.640 0.001 0.000 0.226 123 D C 1.079 177.443 176.300 0.108 0.000 1.066 123 D CA -0.140 53.916 54.000 0.093 0.000 0.861 123 D CB -0.646 40.189 40.800 0.058 0.000 0.912 123 D HN 0.557 nan 8.370 nan 0.000 0.521 124 L N -1.256 120.070 121.223 0.171 0.000 3.865 124 L HA -0.217 4.124 4.340 0.001 0.000 0.408 124 L C 1.278 178.179 176.870 0.053 0.000 1.209 124 L CA 0.154 55.049 54.840 0.091 0.000 0.940 124 L CB -2.328 39.750 42.059 0.032 0.000 1.971 124 L HN 0.387 nan 8.230 nan 0.000 0.899 125 G N -0.283 108.620 108.800 0.172 0.000 2.153 125 G HA2 -0.341 3.620 3.960 0.001 0.000 0.252 125 G HA3 -0.341 3.620 3.960 0.001 0.000 0.252 125 G C 0.659 175.586 174.900 0.046 0.000 0.994 125 G CA 0.627 45.802 45.100 0.125 0.000 0.698 125 G HN 0.563 nan 8.290 nan 0.000 0.521 126 R N -0.189 120.336 120.500 0.042 0.000 2.546 126 R HA 0.316 4.656 4.340 0.001 0.000 0.320 126 R C 2.313 178.625 176.300 0.020 0.000 1.021 126 R CA 0.460 56.573 56.100 0.020 0.000 1.088 126 R CB 0.276 30.585 30.300 0.015 0.000 1.278 126 R HN 0.275 nan 8.270 nan 0.000 0.557 127 G N -0.335 108.481 108.800 0.026 0.000 2.572 127 G HA2 0.045 4.006 3.960 0.001 0.000 0.216 127 G HA3 0.045 4.006 3.960 0.001 0.000 0.216 127 G C 1.039 175.945 174.900 0.010 0.000 1.133 127 G CA 0.656 45.767 45.100 0.017 0.000 0.791 127 G HN 0.432 nan 8.290 nan 0.000 0.538 128 G N -0.165 108.640 108.800 0.009 0.000 2.175 128 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 128 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 128 G C 0.207 175.108 174.900 0.003 0.000 0.982 128 G CA 0.398 45.501 45.100 0.005 0.000 0.641 128 G HN 0.986 nan 8.290 nan 0.000 0.527 129 N N -0.283 118.419 118.700 0.002 0.000 2.531 129 N HA 0.505 5.246 4.740 0.001 0.000 0.290 129 N C 0.766 176.274 175.510 -0.002 0.000 1.257 129 N CA -0.406 52.644 53.050 -0.000 0.000 0.863 129 N CB 0.898 39.384 38.487 -0.001 0.000 1.320 129 N HN 0.121 nan 8.380 nan 0.000 0.538 130 E N -0.421 119.776 120.200 -0.004 0.000 2.110 130 E HA -0.269 4.081 4.350 0.001 0.000 0.193 130 E C 0.898 177.490 176.600 -0.013 0.000 0.988 130 E CA 1.158 57.554 56.400 -0.006 0.000 0.804 130 E CB 0.080 29.777 29.700 -0.005 0.000 0.745 130 E HN 0.685 nan 8.360 nan 0.000 0.458 131 E N 0.369 120.558 120.200 -0.020 0.000 2.118 131 E HA -0.176 4.174 4.350 0.001 0.000 0.195 131 E C 1.928 178.496 176.600 -0.053 0.000 0.992 131 E CA 1.395 57.772 56.400 -0.038 0.000 0.804 131 E CB -0.415 29.266 29.700 -0.032 0.000 0.741 131 E HN 0.118 nan 8.360 nan 0.000 0.458 132 S N -1.009 114.675 115.700 -0.026 0.000 2.383 132 S HA -0.171 4.299 4.470 0.001 0.000 0.229 132 S C 1.946 176.560 174.600 0.023 0.000 1.030 132 S CA 1.967 60.164 58.200 -0.006 0.000 1.002 132 S CB -0.739 62.474 63.200 0.021 0.000 0.829 132 S HN 0.630 nan 8.310 nan 0.000 0.467 133 T N -1.800 112.764 114.554 0.017 0.000 3.160 133 T HA 0.195 4.545 4.350 0.001 0.000 0.257 133 T C 1.335 176.065 174.700 0.051 0.000 1.147 133 T CA 0.552 62.672 62.100 0.034 0.000 1.064 133 T CB -0.072 68.802 68.868 0.010 0.000 0.949 133 T HN 0.427 nan 8.240 nan 0.000 0.526 134 K N 0.570 120.963 120.400 -0.012 0.000 2.325 134 K HA 0.139 4.460 4.320 0.001 0.000 0.203 134 K C 1.918 178.370 176.600 -0.247 0.000 1.128 134 K CA 0.999 57.266 56.287 -0.033 0.000 0.931 134 K CB 0.622 33.073 32.500 -0.082 0.000 1.125 134 K HN 0.436 nan 8.250 nan 0.000 0.487 135 T N -3.339 110.973 114.554 -0.404 0.000 3.087 135 T HA 0.249 4.600 4.350 0.001 0.000 0.283 135 T C 1.148 175.416 174.700 -0.719 0.000 0.956 135 T CA 0.317 62.037 62.100 -0.633 0.000 0.894 135 T CB 1.096 69.754 68.868 -0.348 0.000 1.160 135 T HN 0.304 nan 8.240 nan 0.000 0.532 136 G N 2.669 111.104 108.800 -0.609 0.000 2.155 136 G HA2 -0.349 3.611 3.960 0.001 0.000 0.257 136 G HA3 -0.349 3.611 3.960 0.001 0.000 0.257 136 G C 0.447 175.304 174.900 -0.072 0.000 0.983 136 G CA 0.124 45.095 45.100 -0.216 0.000 0.676 136 G HN 0.658 nan 8.290 nan 0.000 0.528 137 N N -2.176 116.466 118.700 -0.097 0.000 2.741 137 N HA -0.268 4.473 4.740 0.001 0.000 0.250 137 N C 1.429 176.921 175.510 -0.030 0.000 1.115 137 N CA 1.495 54.519 53.050 -0.044 0.000 0.724 137 N CB -1.377 37.103 38.487 -0.012 0.000 1.090 137 N HN 1.550 nan 8.380 nan 0.000 0.558 138 A N -0.066 122.711 122.820 -0.072 0.000 2.167 138 A HA 0.415 4.735 4.320 0.001 0.000 0.214 138 A C 1.595 179.187 177.584 0.013 0.000 1.151 138 A CA 1.862 53.864 52.037 -0.059 0.000 0.735 138 A CB -0.183 18.711 19.000 -0.178 0.000 0.802 138 A HN 1.207 nan 8.150 nan 0.000 0.467 139 G N -0.480 108.336 108.800 0.026 0.000 2.553 139 G HA2 -0.104 3.856 3.960 0.001 0.000 0.242 139 G HA3 -0.104 3.856 3.960 0.001 0.000 0.242 139 G C 0.391 175.454 174.900 0.272 0.000 1.277 139 G CA 0.406 45.580 45.100 0.123 0.000 0.910 139 G HN 1.767 nan 8.290 nan 0.000 0.576 140 S N -0.109 115.722 115.700 0.218 0.000 2.600 140 S HA 0.541 5.011 4.470 0.001 0.000 0.265 140 S C 0.512 175.245 174.600 0.221 0.000 1.325 140 S CA 0.341 58.661 58.200 0.200 0.000 1.002 140 S CB 0.889 64.154 63.200 0.109 0.000 0.921 140 S HN 0.810 nan 8.310 nan 0.000 0.554 141 R N 1.834 122.375 120.500 0.068 0.000 2.220 141 R HA 0.298 4.639 4.340 0.001 0.000 0.340 141 R C 0.601 176.857 176.300 -0.074 0.000 1.076 141 R CA -0.276 55.745 56.100 -0.132 0.000 0.920 141 R CB 0.196 30.392 30.300 -0.172 0.000 1.062 141 R HN 0.653 nan 8.270 nan 0.000 0.469 142 L N 1.505 122.690 121.223 -0.064 0.000 2.131 142 L HA 0.096 4.436 4.340 0.001 0.000 0.206 142 L C 0.891 177.727 176.870 -0.057 0.000 1.087 142 L CA 0.792 55.609 54.840 -0.039 0.000 0.767 142 L CB -0.026 42.013 42.059 -0.035 0.000 0.917 142 L HN 0.629 nan 8.230 nan 0.000 0.441 143 A N -1.199 121.573 122.820 -0.079 0.000 2.604 143 A HA 0.615 4.935 4.320 0.001 0.000 0.295 143 A C -1.195 176.346 177.584 -0.072 0.000 1.067 143 A CA -0.527 51.474 52.037 -0.060 0.000 0.683 143 A CB 1.277 20.251 19.000 -0.043 0.000 1.281 143 A HN 0.243 nan 8.150 nan 0.000 0.407 144 c N -0.871 117.696 118.600 -0.055 0.000 3.312 144 c HA 1.042 5.612 4.570 0.001 0.000 0.332 144 c C 0.012 174.085 174.090 -0.028 0.000 1.340 144 c CA -0.028 56.267 56.329 -0.057 0.000 1.265 144 c CB 1.208 43.658 42.510 -0.100 0.000 1.563 144 c HN 2.503 nan 8.230 nan 0.000 0.471 145 G N 0.030 108.820 108.800 -0.017 0.000 2.673 145 G HA2 0.627 4.588 3.960 0.001 0.000 0.292 145 G HA3 0.627 4.588 3.960 0.001 0.000 0.292 145 G C -1.636 173.260 174.900 -0.006 0.000 1.450 145 G CA -0.496 44.601 45.100 -0.005 0.000 0.837 145 G HN 1.325 nan 8.290 nan 0.000 0.505 146 V N 1.490 121.398 119.914 -0.009 0.000 2.530 146 V HA 0.291 4.412 4.120 0.001 0.000 0.282 146 V C 0.570 176.648 176.094 -0.026 0.000 1.048 146 V CA -0.328 61.958 62.300 -0.023 0.000 0.997 146 V CB 1.227 33.038 31.823 -0.020 0.000 0.987 146 V HN 0.549 nan 8.190 nan 0.000 0.477 147 I N 4.526 125.055 120.570 -0.069 0.000 2.379 147 I HA 0.432 4.603 4.170 0.001 0.000 0.290 147 I C 0.981 177.044 176.117 -0.090 0.000 1.063 147 I CA 0.661 61.899 61.300 -0.104 0.000 1.351 147 I CB 0.617 38.443 38.000 -0.289 0.000 1.410 147 I HN 0.762 nan 8.210 nan 0.000 0.505 148 G N 6.456 115.235 108.800 -0.035 0.000 2.568 148 G HA2 0.676 4.636 3.960 0.001 0.000 0.313 148 G HA3 0.676 4.636 3.960 0.001 0.000 0.313 148 G C -0.451 174.446 174.900 -0.005 0.000 1.227 148 G CA -0.877 44.208 45.100 -0.025 0.000 0.979 148 G HN 0.448 nan 8.290 nan 0.000 0.486 149 I N 0.991 121.559 120.570 -0.003 0.000 2.648 149 I HA 0.348 4.518 4.170 0.001 0.000 0.284 149 I C 0.887 177.029 176.117 0.041 0.000 1.153 149 I CA 0.052 61.362 61.300 0.017 0.000 1.426 149 I CB 1.078 39.083 38.000 0.008 0.000 1.381 149 I HN 0.495 nan 8.210 nan 0.000 0.571 150 A N 6.845 129.705 122.820 0.066 0.000 2.350 150 A HA 0.575 4.895 4.320 0.001 0.000 0.318 150 A C -0.268 177.353 177.584 0.062 0.000 1.132 150 A CA -0.770 51.316 52.037 0.081 0.000 0.811 150 A CB 1.347 20.427 19.000 0.135 0.000 1.313 150 A HN 0.741 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.320 4.320 0.001 0.000 0.191 151 K CA 0.000 56.310 56.287 0.039 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543