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 3kl2_1_E DATA FIRST_RESID 36 DATA SEQUENCE LELDPARTAI VLIEYQNEFT SDGGVLHGAV ADVMQHTGML ANTVAVVDAA DATA SEQUENCE RQAGVPIMHA PITFAEGYGE LTRHPYGILK GVVDGKAFVK GTWGAAIVDE DATA SEQUENCE LAPVNGDIVI EGKRGLDTFA STNLDFILRS KGVDTIVLGG FLTNCCVEST DATA SEQUENCE MRTGYERGFR VITLTDCVAA TSQEEHNNAI SYDFPMFSVP MTSADVIAAL DATA SEQUENCE EGHH 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.980 176.870 0.184 0.000 1.165 36 L CA 0.000 54.890 54.840 0.084 0.000 0.813 36 L CB 0.000 42.122 42.059 0.105 0.000 0.961 37 E N 2.241 122.516 120.200 0.124 0.000 2.191 37 E HA 0.930 5.278 4.350 -0.003 0.000 0.274 37 E C -0.922 175.725 176.600 0.080 0.000 0.948 37 E CA -0.650 55.829 56.400 0.132 0.000 0.802 37 E CB 2.328 32.087 29.700 0.098 0.000 1.137 37 E HN 1.220 nan 8.360 nan 0.000 0.397 38 L N 1.911 123.168 121.223 0.056 0.000 2.362 38 L HA 0.416 4.754 4.340 -0.003 0.000 0.275 38 L C -0.857 176.023 176.870 0.018 0.000 0.998 38 L CA -1.177 53.681 54.840 0.031 0.000 0.820 38 L CB 2.381 44.450 42.059 0.016 0.000 1.270 38 L HN 0.653 nan 8.230 nan 0.000 0.415 39 D N 5.184 125.596 120.400 0.019 0.000 2.373 39 D HA 0.234 4.872 4.640 -0.003 0.000 0.227 39 D C -1.694 174.611 176.300 0.008 0.000 1.091 39 D CA -2.062 51.945 54.000 0.012 0.000 0.840 39 D CB 1.918 42.727 40.800 0.015 0.000 1.060 39 D HN 0.178 nan 8.370 nan 0.000 0.502 40 P HA -0.094 nan 4.420 nan 0.000 0.220 40 P C 0.932 178.232 177.300 0.001 0.000 1.148 40 P CA 0.633 63.731 63.100 -0.003 0.000 0.803 40 P CB 0.191 31.886 31.700 -0.009 0.000 0.782 41 A N -0.697 122.125 122.820 0.003 0.000 2.168 41 A HA -0.037 4.281 4.320 -0.003 0.000 0.215 41 A C 2.034 179.626 177.584 0.013 0.000 1.152 41 A CA 1.052 53.092 52.037 0.006 0.000 0.716 41 A CB -0.633 18.369 19.000 0.004 0.000 0.794 41 A HN 0.017 nan 8.150 nan 0.000 0.465 42 R N -0.969 119.543 120.500 0.019 0.000 2.572 42 R HA 0.200 4.538 4.340 -0.003 0.000 0.370 42 R C -0.763 175.564 176.300 0.046 0.000 1.005 42 R CA 0.377 56.498 56.100 0.034 0.000 1.146 42 R CB 0.657 30.977 30.300 0.032 0.000 1.390 42 R HN 0.298 nan 8.270 nan 0.000 0.553 43 T N -0.394 114.177 114.554 0.028 0.000 2.885 43 T HA 0.830 5.178 4.350 -0.003 0.000 0.285 43 T C -0.771 173.929 174.700 0.001 0.000 1.019 43 T CA -0.742 61.370 62.100 0.021 0.000 1.010 43 T CB 2.133 71.008 68.868 0.011 0.000 1.022 43 T HN 0.099 nan 8.240 nan 0.000 0.466 44 A N 2.505 125.316 122.820 -0.015 0.000 2.435 44 A HA 0.776 5.095 4.320 -0.003 0.000 0.304 44 A C -0.823 176.725 177.584 -0.061 0.000 1.064 44 A CA -0.842 51.169 52.037 -0.043 0.000 0.727 44 A CB 0.899 19.865 19.000 -0.057 0.000 1.284 44 A HN 0.710 nan 8.150 nan 0.000 0.415 45 I N 2.053 122.576 120.570 -0.079 0.000 2.342 45 I HA 0.348 4.516 4.170 -0.003 0.000 0.291 45 I C -0.402 175.637 176.117 -0.131 0.000 1.010 45 I CA -0.414 60.827 61.300 -0.099 0.000 1.308 45 I CB 0.823 38.754 38.000 -0.116 0.000 1.400 45 I HN 0.233 nan 8.210 nan 0.000 0.488 46 V N 7.732 127.575 119.914 -0.118 0.000 2.349 46 V HA 0.372 4.490 4.120 -0.003 0.000 0.284 46 V C 0.040 176.090 176.094 -0.073 0.000 1.014 46 V CA -0.543 61.682 62.300 -0.125 0.000 0.826 46 V CB 1.698 33.434 31.823 -0.146 0.000 1.009 46 V HN 0.434 nan 8.190 nan 0.000 0.431 47 L N 6.173 127.350 121.223 -0.077 0.000 2.265 47 L HA 0.579 4.917 4.340 -0.003 0.000 0.289 47 L C -0.333 176.688 176.870 0.251 0.000 1.033 47 L CA -0.300 54.606 54.840 0.109 0.000 0.814 47 L CB 1.282 43.271 42.059 -0.116 0.000 1.203 47 L HN 0.464 nan 8.230 nan 0.000 0.423 48 I N 3.691 124.421 120.570 0.267 0.000 2.304 48 I HA 0.117 4.285 4.170 -0.003 0.000 0.291 48 I C 0.415 176.659 176.117 0.210 0.000 1.018 48 I CA -0.261 61.131 61.300 0.154 0.000 1.260 48 I CB 0.652 38.678 38.000 0.044 0.000 1.390 48 I HN 0.742 nan 8.210 nan 0.000 0.475 49 E N 3.647 123.989 120.200 0.236 0.000 2.476 49 E HA -0.267 4.081 4.350 -0.003 0.000 0.251 49 E C -0.797 176.031 176.600 0.379 0.000 1.130 49 E CA 0.409 56.974 56.400 0.275 0.000 0.736 49 E CB -1.309 28.559 29.700 0.281 0.000 1.298 49 E HN 0.547 nan 8.360 nan 0.000 0.400 50 Y N 1.030 121.548 120.300 0.363 0.000 2.889 50 Y HA 0.052 4.600 4.550 -0.003 0.000 0.367 50 Y C 1.015 177.030 175.900 0.192 0.000 1.197 50 Y CA 0.419 58.735 58.100 0.362 0.000 1.993 50 Y CB 0.025 38.672 38.460 0.311 0.000 2.112 50 Y HN 0.138 nan 8.280 nan 0.000 0.413 51 Q N -0.302 119.638 119.800 0.234 0.000 2.301 51 Q HA 0.240 4.578 4.340 -0.003 0.000 0.267 51 Q C 0.739 176.668 176.000 -0.117 0.000 1.035 51 Q CA -0.971 54.871 55.803 0.064 0.000 0.856 51 Q CB 1.127 29.953 28.738 0.145 0.000 1.337 51 Q HN 0.335 nan 8.270 nan 0.000 0.450 52 N N 1.248 119.727 118.700 -0.367 0.000 2.132 52 N HA -0.246 4.492 4.740 -0.003 0.000 0.191 52 N C 1.241 176.459 175.510 -0.487 0.000 1.015 52 N CA 1.383 54.059 53.050 -0.622 0.000 0.864 52 N CB 0.108 37.639 38.487 -1.593 0.000 1.006 52 N HN 0.613 nan 8.380 nan 0.000 0.430 53 E N -0.270 119.622 120.200 -0.513 0.000 2.147 53 E HA -0.140 4.208 4.350 -0.003 0.000 0.199 53 E C 1.328 177.634 176.600 -0.490 0.000 1.005 53 E CA 1.243 57.298 56.400 -0.576 0.000 0.810 53 E CB -0.120 28.910 29.700 -1.116 0.000 0.736 53 E HN 0.335 nan 8.360 nan 0.000 0.460 54 F N -1.155 118.608 119.950 -0.310 0.000 2.383 54 F HA 0.069 4.594 4.527 -0.003 0.000 0.287 54 F C 2.511 178.195 175.800 -0.194 0.000 1.069 54 F CA 1.400 59.142 58.000 -0.429 0.000 1.402 54 F CB -0.692 37.582 39.000 -1.210 0.000 1.116 54 F HN 0.079 nan 8.300 nan 0.000 0.549 55 T N -3.433 111.141 114.554 0.035 0.000 3.067 55 T HA 0.161 4.509 4.350 -0.003 0.000 0.257 55 T C 0.614 175.375 174.700 0.100 0.000 1.105 55 T CA 0.323 62.528 62.100 0.176 0.000 1.104 55 T CB -0.226 68.744 68.868 0.171 0.000 0.925 55 T HN -0.016 nan 8.240 nan 0.000 0.498 56 S N 1.398 117.016 115.700 -0.136 0.000 2.536 56 S HA 0.444 4.912 4.470 -0.003 0.000 0.287 56 S C -1.310 173.035 174.600 -0.426 0.000 1.101 56 S CA -0.937 57.128 58.200 -0.226 0.000 0.950 56 S CB 1.659 64.900 63.200 0.069 0.000 1.056 56 S HN 0.254 nan 8.310 nan 0.000 0.481 57 D N 1.415 121.573 120.400 -0.403 0.000 2.531 57 D HA 0.377 5.015 4.640 -0.003 0.000 0.239 57 D C 1.313 177.622 176.300 0.015 0.000 1.144 57 D CA 1.917 55.791 54.000 -0.210 0.000 0.869 57 D CB 0.593 41.343 40.800 -0.083 0.000 1.160 57 D HN 0.933 nan 8.370 nan 0.000 0.484 58 G N 1.786 110.619 108.800 0.054 0.000 2.254 58 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.225 58 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.225 58 G C 0.771 175.798 174.900 0.212 0.000 1.003 58 G CA 0.015 45.152 45.100 0.061 0.000 0.622 58 G HN 0.828 nan 8.290 nan 0.000 0.507 59 G N 0.130 109.104 108.800 0.290 0.000 2.353 59 G HA2 0.475 4.434 3.960 -0.003 0.000 0.239 59 G HA3 0.475 4.434 3.960 -0.003 0.000 0.239 59 G C 1.304 176.227 174.900 0.038 0.000 1.295 59 G CA 0.424 45.612 45.100 0.146 0.000 0.884 59 G HN 0.849 nan 8.290 nan 0.000 0.537 60 V N 2.658 122.528 119.914 -0.073 0.000 2.380 60 V HA -0.189 3.929 4.120 -0.003 0.000 0.251 60 V C 2.413 178.452 176.094 -0.092 0.000 1.063 60 V CA 1.700 63.942 62.300 -0.095 0.000 1.055 60 V CB -0.394 31.332 31.823 -0.163 0.000 0.657 60 V HN 0.631 nan 8.190 nan 0.000 0.455 61 L N -1.343 119.781 121.223 -0.165 0.000 2.728 61 L HA 0.170 4.508 4.340 -0.003 0.000 0.238 61 L C 2.040 178.936 176.870 0.043 0.000 1.143 61 L CA 0.126 54.909 54.840 -0.095 0.000 0.937 61 L CB -0.394 41.518 42.059 -0.245 0.000 1.225 61 L HN 0.384 nan 8.230 nan 0.000 0.507 62 H N 0.762 119.817 119.070 -0.024 0.000 2.357 62 H HA -0.073 4.481 4.556 -0.003 0.000 0.301 62 H C 2.108 177.475 175.328 0.065 0.000 1.082 62 H CA 1.671 57.743 56.048 0.041 0.000 1.342 62 H CB 0.083 29.872 29.762 0.046 0.000 1.389 62 H HN 0.198 nan 8.280 nan 0.000 0.511 63 G N 0.039 108.846 108.800 0.013 0.000 2.503 63 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.221 63 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.221 63 G C 1.800 176.660 174.900 -0.066 0.000 1.131 63 G CA 0.996 46.073 45.100 -0.038 0.000 0.756 63 G HN 0.621 nan 8.290 nan 0.000 0.572 64 A N -0.041 122.767 122.820 -0.020 0.000 2.067 64 A HA 0.278 4.596 4.320 -0.003 0.000 0.217 64 A C 2.355 179.945 177.584 0.010 0.000 1.156 64 A CA 1.815 53.859 52.037 0.011 0.000 0.683 64 A CB -0.162 18.872 19.000 0.056 0.000 0.808 64 A HN 0.965 nan 8.150 nan 0.000 0.455 65 V N -4.559 115.348 119.914 -0.011 0.000 3.578 65 V HA 0.508 4.626 4.120 -0.003 0.000 0.290 65 V C 1.944 178.000 176.094 -0.063 0.000 1.376 65 V CA 0.736 63.048 62.300 0.020 0.000 1.083 65 V CB -0.464 31.457 31.823 0.162 0.000 0.911 65 V HN 0.345 nan 8.190 nan 0.000 0.433 66 A N 1.064 123.751 122.820 -0.221 0.000 1.933 66 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 66 A C 1.832 179.374 177.584 -0.071 0.000 1.175 66 A CA 2.211 54.099 52.037 -0.248 0.000 0.628 66 A CB -0.643 18.148 19.000 -0.348 0.000 0.814 66 A HN 0.536 nan 8.150 nan 0.000 0.444 67 D N -0.385 119.978 120.400 -0.062 0.000 2.117 67 D HA -0.085 4.553 4.640 -0.003 0.000 0.198 67 D C 2.042 178.322 176.300 -0.033 0.000 0.982 67 D CA 1.400 55.379 54.000 -0.035 0.000 0.828 67 D CB -0.381 40.392 40.800 -0.045 0.000 0.967 67 D HN 0.214 nan 8.370 nan 0.000 0.464 68 V N 0.799 120.672 119.914 -0.069 0.000 2.453 68 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 68 V C 2.493 178.532 176.094 -0.093 0.000 1.048 68 V CA 1.113 63.334 62.300 -0.132 0.000 1.049 68 V CB -0.390 31.296 31.823 -0.228 0.000 0.672 68 V HN 0.203 nan 8.190 nan 0.000 0.457 69 M N -0.669 118.917 119.600 -0.023 0.000 2.089 69 M HA -0.297 4.182 4.480 -0.003 0.000 0.257 69 M C 2.422 178.745 176.300 0.039 0.000 1.071 69 M CA 2.081 57.403 55.300 0.037 0.000 1.096 69 M CB -0.527 32.156 32.600 0.138 0.000 1.330 69 M HN 0.357 nan 8.290 nan 0.000 0.403 70 Q N -0.624 119.204 119.800 0.047 0.000 2.083 70 Q HA -0.208 4.130 4.340 -0.003 0.000 0.198 70 Q C 2.070 178.101 176.000 0.051 0.000 0.969 70 Q CA 1.392 57.227 55.803 0.055 0.000 0.838 70 Q CB -0.276 28.497 28.738 0.059 0.000 0.900 70 Q HN 0.625 nan 8.270 nan 0.000 0.436 71 H N -0.157 118.883 119.070 -0.049 0.000 2.353 71 H HA -0.099 4.455 4.556 -0.003 0.000 0.300 71 H C 1.899 177.194 175.328 -0.055 0.000 1.090 71 H CA 2.046 58.060 56.048 -0.056 0.000 1.327 71 H CB 0.291 30.004 29.762 -0.081 0.000 1.383 71 H HN 0.425 nan 8.280 nan 0.000 0.508 72 T N -2.812 111.716 114.554 -0.042 0.000 2.985 72 T HA 0.086 4.435 4.350 -0.003 0.000 0.266 72 T C 1.641 176.312 174.700 -0.049 0.000 1.076 72 T CA 0.992 63.051 62.100 -0.068 0.000 1.135 72 T CB -0.373 68.457 68.868 -0.063 0.000 0.890 72 T HN 0.531 nan 8.240 nan 0.000 0.480 73 G N 2.063 110.849 108.800 -0.023 0.000 2.221 73 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.265 73 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.265 73 G C 0.669 175.584 174.900 0.026 0.000 1.041 73 G CA 0.772 45.875 45.100 0.006 0.000 0.807 73 G HN 0.804 nan 8.290 nan 0.000 0.502 74 M N -1.731 117.883 119.600 0.023 0.000 2.117 74 M HA 0.215 4.693 4.480 -0.003 0.000 0.262 74 M C 2.113 178.471 176.300 0.098 0.000 1.065 74 M CA 2.275 57.592 55.300 0.029 0.000 1.114 74 M CB -0.618 31.952 32.600 -0.050 0.000 1.361 74 M HN 0.283 nan 8.290 nan 0.000 0.408 75 L N 1.149 122.459 121.223 0.144 0.000 1.970 75 L HA -0.055 4.283 4.340 -0.003 0.000 0.212 75 L C 2.747 179.688 176.870 0.119 0.000 1.071 75 L CA 2.441 57.401 54.840 0.201 0.000 0.751 75 L CB -1.388 40.800 42.059 0.215 0.000 0.889 75 L HN 0.477 nan 8.230 nan 0.000 0.432 76 A N -0.886 121.985 122.820 0.085 0.000 1.933 76 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 76 A C 2.056 179.660 177.584 0.034 0.000 1.175 76 A CA 1.815 53.884 52.037 0.052 0.000 0.628 76 A CB -0.721 18.305 19.000 0.043 0.000 0.814 76 A HN 0.614 nan 8.150 nan 0.000 0.444 77 N N -0.320 118.401 118.700 0.036 0.000 2.188 77 N HA -0.087 4.651 4.740 -0.003 0.000 0.184 77 N C 1.661 177.180 175.510 0.015 0.000 1.018 77 N CA 1.823 54.886 53.050 0.022 0.000 0.858 77 N CB -0.674 37.827 38.487 0.023 0.000 0.989 77 N HN 0.483 nan 8.380 nan 0.000 0.426 78 T N 0.835 115.404 114.554 0.025 0.000 2.812 78 T HA -0.010 4.338 4.350 -0.003 0.000 0.264 78 T C 2.178 176.842 174.700 -0.061 0.000 1.042 78 T CA 0.541 62.628 62.100 -0.022 0.000 1.140 78 T CB -0.230 68.615 68.868 -0.039 0.000 0.870 78 T HN -0.052 nan 8.240 nan 0.000 0.445 79 V N 1.809 121.706 119.914 -0.029 0.000 2.332 79 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 79 V C 2.849 178.929 176.094 -0.022 0.000 1.055 79 V CA 1.860 64.144 62.300 -0.026 0.000 1.038 79 V CB -1.120 30.706 31.823 0.005 0.000 0.651 79 V HN 0.541 nan 8.190 nan 0.000 0.450 80 A N -0.605 122.207 122.820 -0.012 0.000 1.898 80 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 80 A C 2.367 179.939 177.584 -0.019 0.000 1.181 80 A CA 1.838 53.869 52.037 -0.010 0.000 0.620 80 A CB -0.546 18.453 19.000 -0.002 0.000 0.819 80 A HN 0.336 nan 8.150 nan 0.000 0.442 81 V N -0.307 119.592 119.914 -0.025 0.000 2.358 81 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 81 V C 2.575 178.641 176.094 -0.047 0.000 1.047 81 V CA 1.924 64.205 62.300 -0.031 0.000 1.035 81 V CB -0.698 31.107 31.823 -0.030 0.000 0.658 81 V HN 0.364 nan 8.190 nan 0.000 0.452 82 V N 0.694 120.569 119.914 -0.065 0.000 2.407 82 V HA -0.307 3.812 4.120 -0.003 0.000 0.248 82 V C 2.307 178.373 176.094 -0.046 0.000 1.055 82 V CA 2.436 64.692 62.300 -0.073 0.000 1.049 82 V CB -0.735 31.029 31.823 -0.098 0.000 0.662 82 V HN 0.694 nan 8.190 nan 0.000 0.455 83 D N 0.375 120.756 120.400 -0.033 0.000 2.097 83 D HA -0.151 4.487 4.640 -0.003 0.000 0.195 83 D C 2.105 178.392 176.300 -0.021 0.000 0.989 83 D CA 1.616 55.603 54.000 -0.021 0.000 0.827 83 D CB -0.157 40.634 40.800 -0.014 0.000 0.966 83 D HN 0.364 nan 8.370 nan 0.000 0.456 84 A N 0.474 123.280 122.820 -0.023 0.000 1.898 84 A HA 0.100 4.419 4.320 -0.003 0.000 0.216 84 A C 2.406 179.973 177.584 -0.028 0.000 1.181 84 A CA 2.095 54.117 52.037 -0.024 0.000 0.620 84 A CB -1.158 17.827 19.000 -0.024 0.000 0.819 84 A HN 0.336 nan 8.150 nan 0.000 0.442 85 A N -0.058 122.742 122.820 -0.033 0.000 1.883 85 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 85 A C 2.261 179.827 177.584 -0.031 0.000 1.186 85 A CA 2.007 54.023 52.037 -0.035 0.000 0.624 85 A CB -0.548 18.424 19.000 -0.047 0.000 0.822 85 A HN 0.568 nan 8.150 nan 0.000 0.444 86 R N -0.966 119.516 120.500 -0.030 0.000 2.096 86 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 86 R C 2.015 178.305 176.300 -0.017 0.000 1.127 86 R CA 1.602 57.688 56.100 -0.022 0.000 0.968 86 R CB -0.187 30.101 30.300 -0.019 0.000 0.861 86 R HN 0.482 nan 8.270 nan 0.000 0.440 87 Q N -0.366 119.423 119.800 -0.017 0.000 2.297 87 Q HA 0.002 4.340 4.340 -0.003 0.000 0.204 87 Q C 1.632 177.622 176.000 -0.017 0.000 0.962 87 Q CA 1.257 57.052 55.803 -0.015 0.000 0.879 87 Q CB 0.122 28.852 28.738 -0.014 0.000 0.947 87 Q HN 0.430 nan 8.270 nan 0.000 0.462 88 A N -0.012 122.796 122.820 -0.020 0.000 2.238 88 A HA 0.349 4.667 4.320 -0.003 0.000 0.208 88 A C 1.396 178.970 177.584 -0.017 0.000 1.177 88 A CA 0.756 52.780 52.037 -0.021 0.000 0.804 88 A CB -0.280 18.704 19.000 -0.027 0.000 0.823 88 A HN 0.370 nan 8.150 nan 0.000 0.482 89 G N -0.980 107.811 108.800 -0.015 0.000 2.176 89 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.252 89 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.252 89 G C 0.047 174.939 174.900 -0.014 0.000 1.024 89 G CA 0.258 45.351 45.100 -0.012 0.000 0.755 89 G HN 0.762 nan 8.290 nan 0.000 0.507 90 V N 2.356 122.259 119.914 -0.019 0.000 2.432 90 V HA 0.448 4.566 4.120 -0.003 0.000 0.275 90 V C -1.159 174.918 176.094 -0.028 0.000 1.043 90 V CA -1.481 60.806 62.300 -0.022 0.000 0.925 90 V CB 1.562 33.370 31.823 -0.025 0.000 0.985 90 V HN 0.261 nan 8.190 nan 0.000 0.466 91 P HA 0.235 nan 4.420 nan 0.000 0.271 91 P C -0.944 176.320 177.300 -0.059 0.000 1.216 91 P CA -0.197 62.884 63.100 -0.032 0.000 0.776 91 P CB 0.806 32.494 31.700 -0.021 0.000 0.881 92 I N 4.048 124.574 120.570 -0.073 0.000 2.321 92 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 92 I C 0.685 176.714 176.117 -0.147 0.000 0.998 92 I CA -0.625 60.590 61.300 -0.141 0.000 1.227 92 I CB 0.320 38.230 38.000 -0.150 0.000 1.368 92 I HN 0.285 nan 8.210 nan 0.000 0.466 93 M N 5.754 125.243 119.600 -0.186 0.000 2.181 93 M HA 0.391 4.869 4.480 -0.003 0.000 0.323 93 M C -0.444 175.740 176.300 -0.194 0.000 1.004 93 M CA -0.456 54.767 55.300 -0.128 0.000 0.941 93 M CB 1.717 34.258 32.600 -0.098 0.000 1.579 93 M HN 0.382 nan 8.290 nan 0.000 0.427 94 H N 1.658 120.709 119.070 -0.032 0.000 2.467 94 H HA 0.585 5.139 4.556 -0.003 0.000 0.331 94 H C -0.641 174.677 175.328 -0.016 0.000 1.120 94 H CA -0.369 55.675 56.048 -0.008 0.000 1.270 94 H CB 1.660 31.423 29.762 0.002 0.000 1.466 94 H HN 0.786 nan 8.280 nan 0.000 0.504 95 A N 5.561 128.455 122.820 0.123 0.000 2.709 95 A HA 0.319 4.637 4.320 -0.003 0.000 0.332 95 A C -2.650 174.963 177.584 0.049 0.000 1.241 95 A CA -1.461 50.596 52.037 0.033 0.000 0.782 95 A CB 0.540 19.513 19.000 -0.044 0.000 1.109 95 A HN 0.356 nan 8.150 nan 0.000 0.472 96 P HA 0.450 nan 4.420 nan 0.000 0.284 96 P C -0.489 176.748 177.300 -0.104 0.000 1.258 96 P CA -0.365 62.736 63.100 0.003 0.000 0.824 96 P CB 1.744 33.448 31.700 0.006 0.000 1.038 97 I N 2.189 122.636 120.570 -0.205 0.000 2.412 97 I HA 0.478 4.646 4.170 -0.003 0.000 0.296 97 I C -0.327 175.597 176.117 -0.322 0.000 0.987 97 I CA -0.055 61.028 61.300 -0.361 0.000 1.180 97 I CB 1.553 39.269 38.000 -0.474 0.000 1.340 97 I HN 0.507 nan 8.210 nan 0.000 0.455 98 T N 2.778 117.060 114.554 -0.453 0.000 2.843 98 T HA 0.613 4.961 4.350 -0.003 0.000 0.302 98 T C -1.076 173.220 174.700 -0.673 0.000 1.232 98 T CA -0.653 61.294 62.100 -0.254 0.000 1.009 98 T CB 1.500 70.294 68.868 -0.124 0.000 1.254 98 T HN 0.296 nan 8.240 nan 0.000 0.504 99 F N 0.618 120.586 119.950 0.029 0.000 2.573 99 F HA 0.711 5.236 4.527 -0.003 0.000 0.316 99 F C 0.647 176.367 175.800 -0.132 0.000 1.148 99 F CA -1.115 56.873 58.000 -0.019 0.000 0.940 99 F CB 1.839 40.875 39.000 0.061 0.000 1.214 99 F HN 1.050 nan 8.300 nan 0.000 0.448 100 A N 1.587 124.430 122.820 0.038 0.000 2.555 100 A HA 0.414 4.732 4.320 -0.003 0.000 0.233 100 A C 0.461 177.973 177.584 -0.120 0.000 1.060 100 A CA 0.335 52.355 52.037 -0.029 0.000 0.759 100 A CB -0.300 18.692 19.000 -0.013 0.000 0.995 100 A HN 0.942 nan 8.150 nan 0.000 0.506 101 E N 0.419 120.541 120.200 -0.130 0.000 2.384 101 E HA 0.441 4.789 4.350 -0.003 0.000 0.266 101 E C 1.365 177.857 176.600 -0.181 0.000 1.012 101 E CA 0.385 56.667 56.400 -0.197 0.000 0.901 101 E CB 0.067 29.704 29.700 -0.105 0.000 0.967 101 E HN 2.558 nan 8.360 nan 0.000 0.435 102 G N 0.966 109.619 108.800 -0.245 0.000 2.213 102 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.236 102 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.236 102 G C 0.773 175.693 174.900 0.033 0.000 0.991 102 G CA 0.584 45.644 45.100 -0.067 0.000 0.629 102 G HN 1.603 nan 8.290 nan 0.000 0.517 103 Y N -1.323 118.998 120.300 0.034 0.000 3.721 103 Y HA -0.242 4.306 4.550 -0.003 0.000 0.218 103 Y C 2.016 177.935 175.900 0.032 0.000 1.188 103 Y CA 1.207 59.327 58.100 0.035 0.000 1.607 103 Y CB -1.794 36.632 38.460 -0.056 0.000 1.496 103 Y HN 0.843 nan 8.280 nan 0.000 0.626 104 G N -0.326 108.543 108.800 0.115 0.000 2.744 104 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.211 104 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.211 104 G C 1.162 176.110 174.900 0.079 0.000 1.143 104 G CA 0.526 45.671 45.100 0.076 0.000 0.788 104 G HN 0.614 nan 8.290 nan 0.000 0.534 105 E N -0.547 119.723 120.200 0.116 0.000 2.427 105 E HA 0.166 4.514 4.350 -0.003 0.000 0.196 105 E C 0.613 177.289 176.600 0.127 0.000 1.028 105 E CA 0.031 56.498 56.400 0.112 0.000 0.864 105 E CB 0.238 30.017 29.700 0.130 0.000 0.813 105 E HN 0.343 nan 8.360 nan 0.000 0.514 106 L N -0.076 121.233 121.223 0.143 0.000 2.304 106 L HA 0.276 4.614 4.340 -0.003 0.000 0.268 106 L C 0.616 177.519 176.870 0.056 0.000 1.010 106 L CA -0.878 54.026 54.840 0.108 0.000 0.813 106 L CB 1.561 43.686 42.059 0.110 0.000 1.315 106 L HN -0.118 nan 8.230 nan 0.000 0.445 107 T N -0.201 114.376 114.554 0.038 0.000 2.939 107 T HA -0.007 4.341 4.350 -0.003 0.000 0.319 107 T C 1.247 175.926 174.700 -0.034 0.000 1.082 107 T CA 0.262 62.370 62.100 0.013 0.000 1.133 107 T CB 0.408 69.307 68.868 0.052 0.000 1.019 107 T HN 0.571 nan 8.240 nan 0.000 0.548 108 R N 1.712 122.137 120.500 -0.126 0.000 2.189 108 R HA -0.005 4.333 4.340 -0.003 0.000 0.223 108 R C 0.453 176.591 176.300 -0.270 0.000 1.092 108 R CA 0.866 56.817 56.100 -0.249 0.000 0.989 108 R CB -0.037 30.012 30.300 -0.418 0.000 0.876 108 R HN 0.607 nan 8.270 nan 0.000 0.457 109 H N 0.570 119.660 119.070 0.034 0.000 2.355 109 H HA 0.273 4.827 4.556 -0.003 0.000 0.232 109 H C -2.169 173.201 175.328 0.070 0.000 1.422 109 H CA -2.737 53.335 56.048 0.041 0.000 1.261 109 H CB 0.148 29.937 29.762 0.045 0.000 1.595 109 H HN 0.120 nan 8.280 nan 0.000 0.529 110 P HA 0.048 nan 4.420 nan 0.000 0.270 110 P C -0.224 177.166 177.300 0.149 0.000 1.223 110 P CA -0.015 63.133 63.100 0.079 0.000 0.785 110 P CB 1.170 32.840 31.700 -0.049 0.000 0.923 111 Y N -1.770 118.538 120.300 0.014 0.000 2.662 111 Y HA 0.677 5.225 4.550 -0.003 0.000 0.335 111 Y C 0.692 176.596 175.900 0.006 0.000 1.066 111 Y CA -0.377 57.729 58.100 0.009 0.000 1.116 111 Y CB 0.417 38.885 38.460 0.015 0.000 1.308 111 Y HN 0.884 nan 8.280 nan 0.000 0.502 112 G N 1.123 109.943 108.800 0.032 0.000 2.575 112 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.267 112 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.267 112 G C 0.577 175.429 174.900 -0.079 0.000 1.264 112 G CA 0.550 45.613 45.100 -0.061 0.000 0.935 112 G HN 1.440 nan 8.290 nan 0.000 0.568 113 I N 0.379 120.903 120.570 -0.075 0.000 2.335 113 I HA -0.079 4.089 4.170 -0.003 0.000 0.251 113 I C 2.599 178.678 176.117 -0.064 0.000 1.129 113 I CA 1.891 63.168 61.300 -0.037 0.000 1.402 113 I CB -0.191 37.807 38.000 -0.002 0.000 1.069 113 I HN 0.458 nan 8.210 nan 0.000 0.424 114 L N 0.233 121.387 121.223 -0.115 0.000 2.291 114 L HA -0.181 4.157 4.340 -0.003 0.000 0.214 114 L C 2.462 179.223 176.870 -0.183 0.000 1.120 114 L CA 0.828 55.584 54.840 -0.140 0.000 0.799 114 L CB -0.629 41.350 42.059 -0.134 0.000 0.925 114 L HN 0.205 nan 8.230 nan 0.000 0.446 115 K N 0.526 120.844 120.400 -0.137 0.000 2.034 115 K HA -0.215 4.103 4.320 -0.003 0.000 0.214 115 K C 2.063 178.581 176.600 -0.137 0.000 1.051 115 K CA 1.739 57.957 56.287 -0.115 0.000 0.931 115 K CB -0.429 32.046 32.500 -0.041 0.000 0.715 115 K HN 0.394 nan 8.250 nan 0.000 0.446 116 G N 0.299 109.042 108.800 -0.095 0.000 2.442 116 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.219 116 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.219 116 G C 1.487 176.311 174.900 -0.127 0.000 1.141 116 G CA 0.974 46.025 45.100 -0.081 0.000 0.763 116 G HN 0.212 nan 8.290 nan 0.000 0.554 117 V N 0.341 120.154 119.914 -0.167 0.000 2.343 117 V HA -0.157 3.962 4.120 -0.003 0.000 0.247 117 V C 2.982 178.800 176.094 -0.459 0.000 1.051 117 V CA 1.538 63.701 62.300 -0.228 0.000 1.036 117 V CB -0.272 31.404 31.823 -0.245 0.000 0.654 117 V HN 0.264 nan 8.190 nan 0.000 0.451 118 V N -0.098 119.439 119.914 -0.629 0.000 2.407 118 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 118 V C 2.179 178.008 176.094 -0.442 0.000 1.041 118 V CA 1.909 63.639 62.300 -0.950 0.000 1.040 118 V CB -0.591 30.790 31.823 -0.737 0.000 0.671 118 V HN 0.507 nan 8.190 nan 0.000 0.455 119 D N 0.886 121.133 120.400 -0.256 0.000 2.178 119 D HA -0.062 4.576 4.640 -0.003 0.000 0.202 119 D C 2.031 178.277 176.300 -0.091 0.000 0.974 119 D CA 1.474 55.397 54.000 -0.129 0.000 0.841 119 D CB -0.298 40.450 40.800 -0.087 0.000 0.953 119 D HN 0.473 nan 8.370 nan 0.000 0.478 120 G N -0.176 108.561 108.800 -0.105 0.000 3.141 120 G HA2 -0.060 3.899 3.960 -0.003 0.000 0.218 120 G HA3 -0.060 3.899 3.960 -0.003 0.000 0.218 120 G C 0.168 175.042 174.900 -0.043 0.000 1.170 120 G CA -0.345 44.715 45.100 -0.067 0.000 0.769 120 G HN 0.119 nan 8.290 nan 0.000 0.546 121 K N -0.225 120.167 120.400 -0.013 0.000 3.540 121 K HA -0.195 4.123 4.320 -0.003 0.000 0.274 121 K C 0.604 177.265 176.600 0.102 0.000 0.890 121 K CA 0.106 56.474 56.287 0.135 0.000 0.701 121 K CB -1.356 31.220 32.500 0.127 0.000 1.523 121 K HN 0.481 nan 8.250 nan 0.000 0.450 122 A N 0.221 123.074 122.820 0.056 0.000 2.269 122 A HA 0.702 5.020 4.320 -0.003 0.000 0.319 122 A C 0.500 178.186 177.584 0.170 0.000 1.110 122 A CA -0.399 51.592 52.037 -0.077 0.000 0.847 122 A CB 0.079 18.929 19.000 -0.250 0.000 1.161 122 A HN 0.449 nan 8.150 nan 0.000 0.497 123 F N -0.943 119.058 119.950 0.085 0.000 3.090 123 F HA -0.174 4.351 4.527 -0.003 0.000 0.282 123 F C 0.441 176.376 175.800 0.225 0.000 0.923 123 F CA 0.252 58.350 58.000 0.163 0.000 0.977 123 F CB -2.040 37.148 39.000 0.313 0.000 0.954 123 F HN 0.239 nan 8.300 nan 0.000 0.695 124 V N 0.937 120.968 119.914 0.196 0.000 2.521 124 V HA -0.016 4.102 4.120 -0.003 0.000 0.286 124 V C 1.033 177.166 176.094 0.066 0.000 1.034 124 V CA -0.562 61.788 62.300 0.082 0.000 1.045 124 V CB 1.229 33.038 31.823 -0.022 0.000 0.974 124 V HN 0.193 nan 8.190 nan 0.000 0.480 125 K N 3.540 123.964 120.400 0.041 0.000 2.491 125 K HA 0.225 4.543 4.320 -0.003 0.000 0.279 125 K C 1.221 177.822 176.600 0.003 0.000 1.026 125 K CA 1.129 57.423 56.287 0.011 0.000 1.070 125 K CB -0.040 32.450 32.500 -0.016 0.000 0.887 125 K HN 1.118 nan 8.250 nan 0.000 0.481 126 G N 2.356 111.159 108.800 0.004 0.000 2.159 126 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.256 126 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.256 126 G C 0.120 175.036 174.900 0.026 0.000 0.977 126 G CA 0.585 45.689 45.100 0.008 0.000 0.652 126 G HN 0.770 nan 8.290 nan 0.000 0.531 127 T N -3.919 110.656 114.554 0.034 0.000 2.944 127 T HA 0.458 4.806 4.350 -0.003 0.000 0.284 127 T C 0.935 175.694 174.700 0.098 0.000 1.010 127 T CA 0.203 62.346 62.100 0.072 0.000 1.025 127 T CB 1.871 70.778 68.868 0.064 0.000 1.079 127 T HN 0.722 nan 8.240 nan 0.000 0.516 128 W N 1.987 123.267 121.300 -0.033 0.000 2.342 128 W HA 0.033 4.691 4.660 -0.003 0.000 0.297 128 W C 2.143 178.634 176.519 -0.047 0.000 1.213 128 W CA 1.867 59.190 57.345 -0.036 0.000 1.251 128 W CB -0.828 28.607 29.460 -0.042 0.000 1.136 128 W HN 0.901 nan 8.180 nan 0.000 0.526 129 G N 0.109 108.863 108.800 -0.076 0.000 2.432 129 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.219 129 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.219 129 G C 1.558 176.257 174.900 -0.335 0.000 1.135 129 G CA 1.098 45.986 45.100 -0.353 0.000 0.767 129 G HN 0.465 nan 8.290 nan 0.000 0.550 130 A N 0.183 122.917 122.820 -0.143 0.000 2.119 130 A HA 0.617 4.935 4.320 -0.003 0.000 0.217 130 A C 1.621 179.168 177.584 -0.062 0.000 1.153 130 A CA 1.121 53.157 52.037 -0.002 0.000 0.692 130 A CB -0.273 18.752 19.000 0.042 0.000 0.799 130 A HN 0.734 nan 8.150 nan 0.000 0.458 131 A N -0.221 122.482 122.820 -0.195 0.000 2.316 131 A HA 0.586 4.904 4.320 -0.003 0.000 0.284 131 A C 0.152 177.626 177.584 -0.183 0.000 1.115 131 A CA -0.560 51.370 52.037 -0.179 0.000 0.812 131 A CB 0.056 18.935 19.000 -0.201 0.000 1.064 131 A HN 0.346 nan 8.150 nan 0.000 0.489 132 I N 1.520 122.017 120.570 -0.121 0.000 2.692 132 I HA 0.017 4.185 4.170 -0.003 0.000 0.284 132 I C 0.709 176.773 176.117 -0.089 0.000 1.159 132 I CA 0.109 61.359 61.300 -0.084 0.000 1.423 132 I CB 1.012 38.915 38.000 -0.163 0.000 1.380 132 I HN 0.446 nan 8.210 nan 0.000 0.580 133 V N 6.929 126.832 119.914 -0.018 0.000 2.673 133 V HA -0.097 4.021 4.120 -0.003 0.000 0.303 133 V C 1.052 177.151 176.094 0.008 0.000 1.046 133 V CA 0.221 62.517 62.300 -0.006 0.000 1.126 133 V CB 0.793 32.671 31.823 0.093 0.000 0.934 133 V HN 0.787 nan 8.190 nan 0.000 0.487 134 D N 3.627 124.037 120.400 0.016 0.000 2.157 134 D HA -0.238 4.400 4.640 -0.003 0.000 0.191 134 D C 1.926 178.240 176.300 0.023 0.000 1.004 134 D CA 2.319 56.332 54.000 0.023 0.000 0.854 134 D CB 0.007 40.837 40.800 0.050 0.000 0.936 134 D HN 0.981 nan 8.370 nan 0.000 0.446 135 E N 0.000 120.224 120.200 0.041 0.000 2.418 135 E HA -0.076 4.272 4.350 -0.003 0.000 0.197 135 E C 1.317 177.935 176.600 0.030 0.000 1.026 135 E CA 0.453 56.876 56.400 0.038 0.000 0.862 135 E CB -0.134 29.596 29.700 0.050 0.000 0.799 135 E HN 0.295 nan 8.360 nan 0.000 0.518 136 L N 1.223 122.466 121.223 0.033 0.000 2.965 136 L HA 0.387 4.725 4.340 -0.003 0.000 0.254 136 L C 0.519 177.396 176.870 0.011 0.000 1.220 136 L CA -0.665 54.200 54.840 0.042 0.000 1.023 136 L CB 0.610 42.694 42.059 0.041 0.000 1.355 136 L HN 0.055 nan 8.230 nan 0.000 0.545 137 A N 0.827 123.626 122.820 -0.035 0.000 2.531 137 A HA 0.332 4.651 4.320 -0.003 0.000 0.236 137 A C -2.151 175.374 177.584 -0.098 0.000 1.062 137 A CA -0.697 51.276 52.037 -0.107 0.000 0.760 137 A CB -0.481 18.484 19.000 -0.058 0.000 0.995 137 A HN 0.029 nan 8.150 nan 0.000 0.501 138 P HA 0.264 nan 4.420 nan 0.000 0.264 138 P C -0.328 176.967 177.300 -0.008 0.000 1.193 138 P CA 0.176 63.238 63.100 -0.063 0.000 0.763 138 P CB 0.602 32.241 31.700 -0.101 0.000 0.810 139 V N -0.963 118.968 119.914 0.027 0.000 3.155 139 V HA 0.714 4.832 4.120 -0.003 0.000 0.313 139 V C 0.388 176.493 176.094 0.019 0.000 1.162 139 V CA -1.064 61.245 62.300 0.016 0.000 1.048 139 V CB 0.649 32.481 31.823 0.015 0.000 1.092 139 V HN 0.518 nan 8.190 nan 0.000 0.447 140 N N 0.118 118.825 118.700 0.011 0.000 1.939 140 N HA 0.361 5.100 4.740 -0.003 0.000 0.301 140 N C 1.470 176.987 175.510 0.013 0.000 1.353 140 N CA 1.454 54.510 53.050 0.010 0.000 0.851 140 N CB -0.933 37.558 38.487 0.007 0.000 1.153 140 N HN 2.651 nan 8.380 nan 0.000 0.496 141 G N 0.672 109.481 108.800 0.014 0.000 2.254 141 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.225 141 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.225 141 G C 0.014 174.926 174.900 0.020 0.000 1.003 141 G CA 0.206 45.315 45.100 0.014 0.000 0.622 141 G HN 0.874 nan 8.290 nan 0.000 0.507 142 D N 0.728 121.147 120.400 0.032 0.000 2.449 142 D HA 0.389 5.028 4.640 -0.003 0.000 0.236 142 D C 0.852 177.185 176.300 0.055 0.000 1.149 142 D CA 0.453 54.485 54.000 0.054 0.000 0.878 142 D CB 0.786 41.658 40.800 0.121 0.000 1.198 142 D HN 0.405 nan 8.370 nan 0.000 0.446 143 I N 1.114 121.715 120.570 0.052 0.000 2.392 143 I HA 0.154 4.322 4.170 -0.003 0.000 0.295 143 I C -0.279 175.881 176.117 0.071 0.000 0.985 143 I CA -0.871 60.455 61.300 0.043 0.000 1.221 143 I CB 1.700 39.712 38.000 0.020 0.000 1.366 143 I HN -0.065 nan 8.210 nan 0.000 0.467 144 V N 7.086 127.031 119.914 0.051 0.000 2.311 144 V HA 0.282 4.400 4.120 -0.003 0.000 0.275 144 V C 0.361 176.464 176.094 0.014 0.000 1.022 144 V CA -0.733 61.597 62.300 0.052 0.000 0.830 144 V CB 0.972 32.808 31.823 0.021 0.000 1.012 144 V HN 0.405 nan 8.190 nan 0.000 0.452 145 I N 4.326 124.900 120.570 0.007 0.000 2.710 145 I HA 0.144 4.312 4.170 -0.003 0.000 0.286 145 I C 0.730 176.822 176.117 -0.041 0.000 1.181 145 I CA 0.558 61.841 61.300 -0.028 0.000 1.430 145 I CB 0.144 38.109 38.000 -0.058 0.000 1.367 145 I HN 0.698 nan 8.210 nan 0.000 0.577 146 E N 2.757 122.927 120.200 -0.052 0.000 2.207 146 E HA 0.588 4.937 4.350 -0.003 0.000 0.270 146 E C 0.615 177.168 176.600 -0.078 0.000 0.927 146 E CA -0.120 56.242 56.400 -0.064 0.000 0.799 146 E CB 1.842 31.507 29.700 -0.058 0.000 1.172 146 E HN 0.794 nan 8.360 nan 0.000 0.404 147 G N 2.351 111.093 108.800 -0.097 0.000 2.238 147 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.217 147 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.217 147 G C 0.276 175.095 174.900 -0.136 0.000 0.996 147 G CA -0.120 44.919 45.100 -0.103 0.000 0.632 147 G HN 0.412 nan 8.290 nan 0.000 0.503 148 K N 1.026 121.334 120.400 -0.153 0.000 2.466 148 K HA 0.265 4.583 4.320 -0.003 0.000 0.278 148 K C 1.208 177.645 176.600 -0.271 0.000 1.048 148 K CA 0.337 56.520 56.287 -0.174 0.000 1.088 148 K CB 0.194 32.592 32.500 -0.170 0.000 0.884 148 K HN 0.207 nan 8.250 nan 0.000 0.478 149 R N 2.298 122.680 120.500 -0.197 0.000 2.544 149 R HA 0.159 4.497 4.340 -0.003 0.000 0.303 149 R C 0.507 176.831 176.300 0.041 0.000 0.939 149 R CA 0.155 56.126 56.100 -0.215 0.000 1.102 149 R CB 1.467 31.708 30.300 -0.099 0.000 1.440 149 R HN 0.758 nan 8.270 nan 0.000 0.532 150 G N -0.265 108.543 108.800 0.013 0.000 3.257 150 G HA2 0.376 4.335 3.960 -0.003 0.000 0.205 150 G HA3 0.376 4.335 3.960 -0.003 0.000 0.205 150 G C 0.268 175.181 174.900 0.021 0.000 1.234 150 G CA -0.437 44.692 45.100 0.049 0.000 0.918 150 G HN -0.113 nan 8.290 nan 0.000 0.602 151 L N -0.197 121.038 121.223 0.021 0.000 2.269 151 L HA 0.244 4.582 4.340 -0.003 0.000 0.200 151 L C 0.793 177.669 176.870 0.010 0.000 1.069 151 L CA 0.584 55.435 54.840 0.019 0.000 0.804 151 L CB -1.036 41.037 42.059 0.024 0.000 0.987 151 L HN 0.389 nan 8.230 nan 0.000 0.468 152 D N 0.456 120.869 120.400 0.021 0.000 2.371 152 D HA -0.000 4.638 4.640 -0.003 0.000 0.256 152 D C 1.014 177.326 176.300 0.020 0.000 1.193 152 D CA 0.323 54.349 54.000 0.043 0.000 0.881 152 D CB 1.461 42.307 40.800 0.077 0.000 1.143 152 D HN 0.053 nan 8.370 nan 0.000 0.473 153 T N 3.515 118.046 114.554 -0.039 0.000 2.915 153 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 153 T C 1.500 176.089 174.700 -0.186 0.000 1.071 153 T CA 0.804 62.810 62.100 -0.157 0.000 1.132 153 T CB -0.231 68.462 68.868 -0.292 0.000 0.878 153 T HN 0.424 nan 8.240 nan 0.000 0.479 154 F N 1.088 121.029 119.950 -0.014 0.000 2.748 154 F HA 0.301 4.826 4.527 -0.003 0.000 0.299 154 F C 2.278 178.088 175.800 0.017 0.000 1.154 154 F CA 0.071 58.077 58.000 0.010 0.000 1.446 154 F CB -0.251 38.766 39.000 0.029 0.000 1.112 154 F HN 0.144 nan 8.300 nan 0.000 0.584 155 A N -0.842 122.067 122.820 0.149 0.000 2.147 155 A HA 0.103 4.421 4.320 -0.003 0.000 0.211 155 A C 1.506 179.125 177.584 0.059 0.000 1.160 155 A CA 0.971 53.069 52.037 0.103 0.000 0.781 155 A CB -0.369 18.679 19.000 0.079 0.000 0.842 155 A HN 0.213 nan 8.150 nan 0.000 0.475 156 S N -1.129 114.587 115.700 0.027 0.000 3.073 156 S HA 0.311 4.779 4.470 -0.003 0.000 0.252 156 S C 0.141 174.725 174.600 -0.026 0.000 0.953 156 S CA 0.343 58.542 58.200 -0.001 0.000 1.105 156 S CB -0.766 62.423 63.200 -0.019 0.000 1.070 156 S HN 0.710 nan 8.310 nan 0.000 0.574 157 T N -0.485 114.058 114.554 -0.020 0.000 2.831 157 T HA 0.531 4.879 4.350 -0.003 0.000 0.287 157 T C -0.032 174.661 174.700 -0.011 0.000 1.070 157 T CA -0.431 61.643 62.100 -0.043 0.000 1.010 157 T CB 1.076 69.892 68.868 -0.086 0.000 1.264 157 T HN 0.059 nan 8.240 nan 0.000 0.532 158 N N 0.250 118.937 118.700 -0.021 0.000 2.313 158 N HA 0.091 4.829 4.740 -0.003 0.000 0.207 158 N C 1.254 176.809 175.510 0.075 0.000 1.141 158 N CA -0.308 52.759 53.050 0.027 0.000 0.830 158 N CB -0.340 38.129 38.487 -0.030 0.000 1.008 158 N HN 0.467 nan 8.380 nan 0.000 0.481 159 L N 0.517 121.731 121.223 -0.015 0.000 2.017 159 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 159 L C 1.723 178.617 176.870 0.039 0.000 1.073 159 L CA 1.922 56.700 54.840 -0.103 0.000 0.745 159 L CB -0.872 40.943 42.059 -0.406 0.000 0.894 159 L HN 0.103 nan 8.230 nan 0.000 0.432 160 D N -1.234 119.287 120.400 0.201 0.000 2.097 160 D HA -0.269 4.369 4.640 -0.003 0.000 0.197 160 D C 2.124 178.603 176.300 0.299 0.000 0.984 160 D CA 1.378 55.628 54.000 0.417 0.000 0.826 160 D CB -0.318 40.786 40.800 0.507 0.000 0.973 160 D HN 0.394 nan 8.370 nan 0.000 0.460 161 F N 0.794 120.821 119.950 0.129 0.000 2.091 161 F HA -0.175 4.350 4.527 -0.003 0.000 0.299 161 F C 2.234 178.079 175.800 0.075 0.000 1.103 161 F CA 1.525 59.577 58.000 0.087 0.000 1.228 161 F CB -0.202 38.831 39.000 0.054 0.000 0.984 161 F HN -0.020 nan 8.300 nan 0.000 0.477 162 I N -0.272 120.479 120.570 0.301 0.000 2.286 162 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 162 I C 2.304 178.464 176.117 0.072 0.000 1.104 162 I CA 1.012 62.424 61.300 0.188 0.000 1.397 162 I CB -0.466 37.629 38.000 0.158 0.000 1.072 162 I HN 0.189 nan 8.210 nan 0.000 0.417 163 L N 0.103 121.382 121.223 0.093 0.000 2.012 163 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 163 L C 2.812 179.758 176.870 0.127 0.000 1.073 163 L CA 1.297 56.206 54.840 0.116 0.000 0.748 163 L CB -0.649 41.514 42.059 0.174 0.000 0.891 163 L HN 0.204 nan 8.230 nan 0.000 0.431 164 R N -0.616 119.948 120.500 0.107 0.000 2.075 164 R HA -0.101 4.237 4.340 -0.003 0.000 0.232 164 R C 2.520 178.765 176.300 -0.092 0.000 1.126 164 R CA 1.468 57.575 56.100 0.011 0.000 0.963 164 R CB -1.115 29.162 30.300 -0.037 0.000 0.858 164 R HN 0.282 nan 8.270 nan 0.000 0.435 165 S N 0.956 116.542 115.700 -0.189 0.000 2.382 165 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 165 S C 1.476 176.032 174.600 -0.074 0.000 1.027 165 S CA 1.261 59.343 58.200 -0.197 0.000 0.991 165 S CB 0.075 63.112 63.200 -0.272 0.000 0.823 165 S HN 0.286 nan 8.310 nan 0.000 0.469 166 K N 0.032 120.416 120.400 -0.028 0.000 2.487 166 K HA 0.191 4.509 4.320 -0.003 0.000 0.192 166 K C 1.078 177.682 176.600 0.007 0.000 1.027 166 K CA 0.470 56.757 56.287 -0.000 0.000 1.054 166 K CB -0.093 32.416 32.500 0.016 0.000 0.824 166 K HN 0.479 nan 8.250 nan 0.000 0.510 167 G N 1.545 110.349 108.800 0.007 0.000 2.176 167 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.252 167 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.252 167 G C 0.002 174.929 174.900 0.045 0.000 1.024 167 G CA -0.135 44.972 45.100 0.013 0.000 0.755 167 G HN 0.132 nan 8.290 nan 0.000 0.507 168 V N 1.196 121.162 119.914 0.088 0.000 2.488 168 V HA 0.440 4.558 4.120 -0.003 0.000 0.277 168 V C 0.976 177.218 176.094 0.247 0.000 1.046 168 V CA 0.699 63.077 62.300 0.131 0.000 0.986 168 V CB 1.533 33.422 31.823 0.109 0.000 0.989 168 V HN 0.563 nan 8.190 nan 0.000 0.475 169 D N 1.522 122.045 120.400 0.205 0.000 2.500 169 D HA 0.083 4.721 4.640 -0.003 0.000 0.217 169 D C 0.347 176.835 176.300 0.313 0.000 1.159 169 D CA -0.029 54.127 54.000 0.259 0.000 0.828 169 D CB 0.531 41.367 40.800 0.059 0.000 1.039 169 D HN 0.439 nan 8.370 nan 0.000 0.512 170 T N 2.083 116.764 114.554 0.211 0.000 2.815 170 T HA 0.517 4.865 4.350 -0.003 0.000 0.289 170 T C -0.002 174.746 174.700 0.079 0.000 1.000 170 T CA -0.785 61.405 62.100 0.150 0.000 0.958 170 T CB 1.322 70.243 68.868 0.089 0.000 0.944 170 T HN 0.204 nan 8.240 nan 0.000 0.442 171 I N 0.482 121.074 120.570 0.037 0.000 2.493 171 I HA 0.826 4.995 4.170 -0.003 0.000 0.298 171 I C -0.970 175.135 176.117 -0.019 0.000 0.998 171 I CA -1.213 60.060 61.300 -0.045 0.000 1.137 171 I CB 1.667 39.571 38.000 -0.160 0.000 1.310 171 I HN 0.193 nan 8.210 nan 0.000 0.445 172 V N 6.768 126.663 119.914 -0.033 0.000 2.357 172 V HA 0.426 4.544 4.120 -0.003 0.000 0.284 172 V C 0.202 176.274 176.094 -0.036 0.000 1.018 172 V CA -0.498 61.789 62.300 -0.022 0.000 0.841 172 V CB 1.250 33.063 31.823 -0.015 0.000 0.991 172 V HN 0.570 nan 8.190 nan 0.000 0.437 173 L N 4.460 125.664 121.223 -0.032 0.000 2.309 173 L HA 0.944 5.282 4.340 -0.003 0.000 0.282 173 L C 0.614 177.488 176.870 0.007 0.000 1.036 173 L CA -0.181 54.640 54.840 -0.031 0.000 0.806 173 L CB 1.737 43.759 42.059 -0.063 0.000 1.220 173 L HN 0.775 nan 8.230 nan 0.000 0.429 174 G N 0.361 109.188 108.800 0.044 0.000 2.692 174 G HA2 0.732 4.691 3.960 -0.003 0.000 0.291 174 G HA3 0.732 4.691 3.960 -0.003 0.000 0.291 174 G C -0.634 174.342 174.900 0.127 0.000 1.423 174 G CA 0.006 45.164 45.100 0.096 0.000 0.843 174 G HN 0.975 nan 8.290 nan 0.000 0.486 175 G N -1.203 107.524 108.800 -0.122 0.000 2.265 175 G HA2 0.384 4.342 3.960 -0.003 0.000 0.246 175 G HA3 0.384 4.342 3.960 -0.003 0.000 0.246 175 G C -1.319 173.113 174.900 -0.780 0.000 1.299 175 G CA -0.585 44.138 45.100 -0.628 0.000 1.117 175 G HN 1.027 nan 8.290 nan 0.000 0.485 176 F N 0.027 119.719 119.950 -0.431 0.000 2.563 176 F HA 0.792 5.317 4.527 -0.003 0.000 0.316 176 F C 0.530 176.142 175.800 -0.313 0.000 1.076 176 F CA -0.867 56.818 58.000 -0.525 0.000 0.921 176 F CB 2.092 40.371 39.000 -1.201 0.000 1.209 176 F HN 0.399 nan 8.300 nan 0.000 0.462 177 L N 1.328 122.529 121.223 -0.036 0.000 2.344 177 L HA 0.394 4.732 4.340 -0.003 0.000 0.272 177 L C 1.132 178.000 176.870 -0.003 0.000 1.035 177 L CA -0.441 54.368 54.840 -0.051 0.000 0.807 177 L CB 1.680 43.751 42.059 0.020 0.000 1.237 177 L HN 0.743 nan 8.230 nan 0.000 0.442 178 T N 0.307 114.867 114.554 0.010 0.000 2.597 178 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 178 T C 1.439 176.199 174.700 0.099 0.000 1.053 178 T CA 2.222 64.357 62.100 0.059 0.000 1.165 178 T CB -0.311 68.556 68.868 -0.001 0.000 0.863 178 T HN 0.780 nan 8.240 nan 0.000 0.427 179 N N 0.147 118.881 118.700 0.056 0.000 2.467 179 N HA 0.055 4.793 4.740 -0.003 0.000 0.184 179 N C 1.491 177.043 175.510 0.070 0.000 1.106 179 N CA 0.281 53.370 53.050 0.065 0.000 0.892 179 N CB -0.760 37.752 38.487 0.041 0.000 0.969 179 N HN 0.476 nan 8.380 nan 0.000 0.454 180 C N -0.623 118.716 119.300 0.065 0.000 3.106 180 C HA 0.290 4.748 4.460 -0.003 0.000 0.108 180 C C 2.509 177.524 174.990 0.041 0.000 2.515 180 C CA 0.241 59.292 59.018 0.055 0.000 1.060 180 C CB -0.193 27.591 27.740 0.073 0.000 1.835 180 C HN 0.517 nan 8.230 nan 0.000 0.578 181 C N 1.461 120.787 119.300 0.044 0.000 2.440 181 C HA -0.003 4.455 4.460 -0.003 0.000 0.278 181 C C 2.534 177.528 174.990 0.006 0.000 1.295 181 C CA 1.200 60.234 59.018 0.026 0.000 1.738 181 C CB -1.375 26.387 27.740 0.036 0.000 1.987 181 C HN 0.646 nan 8.230 nan 0.000 0.492 182 V N 0.976 120.896 119.914 0.010 0.000 2.307 182 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 182 V C 2.478 178.544 176.094 -0.046 0.000 1.045 182 V CA 2.334 64.629 62.300 -0.008 0.000 1.024 182 V CB -0.791 31.055 31.823 0.038 0.000 0.651 182 V HN 0.605 nan 8.190 nan 0.000 0.449 183 E N 0.195 120.401 120.200 0.009 0.000 2.051 183 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 183 E C 2.373 178.898 176.600 -0.125 0.000 0.991 183 E CA 1.586 57.960 56.400 -0.043 0.000 0.799 183 E CB -0.160 29.579 29.700 0.067 0.000 0.748 183 E HN 0.521 nan 8.360 nan 0.000 0.449 184 S N -0.392 115.271 115.700 -0.063 0.000 2.370 184 S HA -0.141 4.327 4.470 -0.003 0.000 0.226 184 S C 1.963 176.553 174.600 -0.016 0.000 1.033 184 S CA 1.581 59.748 58.200 -0.055 0.000 1.011 184 S CB -0.323 62.871 63.200 -0.010 0.000 0.852 184 S HN 0.391 nan 8.310 nan 0.000 0.457 185 T N 2.114 116.674 114.554 0.010 0.000 2.777 185 T HA -0.021 4.328 4.350 -0.003 0.000 0.266 185 T C 1.766 176.536 174.700 0.118 0.000 1.040 185 T CA 1.212 63.373 62.100 0.102 0.000 1.141 185 T CB -0.269 68.608 68.868 0.014 0.000 0.868 185 T HN 0.366 nan 8.240 nan 0.000 0.444 186 M N 1.075 120.649 119.600 -0.043 0.000 2.065 186 M HA -0.189 4.289 4.480 -0.003 0.000 0.259 186 M C 2.417 178.666 176.300 -0.085 0.000 1.071 186 M CA 1.769 57.010 55.300 -0.099 0.000 1.109 186 M CB -0.143 32.276 32.600 -0.302 0.000 1.313 186 M HN 0.077 nan 8.290 nan 0.000 0.408 187 R N -0.665 119.661 120.500 -0.290 0.000 2.094 187 R HA -0.159 4.179 4.340 -0.003 0.000 0.239 187 R C 2.082 178.340 176.300 -0.069 0.000 1.137 187 R CA 2.340 58.167 56.100 -0.454 0.000 0.943 187 R CB -1.075 28.849 30.300 -0.627 0.000 0.850 187 R HN 0.477 nan 8.270 nan 0.000 0.433 188 T N -0.173 114.351 114.554 -0.049 0.000 2.777 188 T HA -0.096 4.253 4.350 -0.003 0.000 0.266 188 T C 1.917 176.493 174.700 -0.206 0.000 1.040 188 T CA 1.338 63.387 62.100 -0.085 0.000 1.141 188 T CB -0.572 68.268 68.868 -0.046 0.000 0.868 188 T HN 0.558 nan 8.240 nan 0.000 0.444 189 G N 0.175 108.899 108.800 -0.127 0.000 2.469 189 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.219 189 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.219 189 G C 1.374 176.379 174.900 0.175 0.000 1.150 189 G CA 0.993 46.084 45.100 -0.016 0.000 0.763 189 G HN 0.561 nan 8.290 nan 0.000 0.561 190 Y N 1.354 121.694 120.300 0.067 0.000 2.200 190 Y HA -0.041 4.508 4.550 -0.002 0.000 0.290 190 Y C 2.825 178.758 175.900 0.055 0.000 1.137 190 Y CA 1.884 60.051 58.100 0.110 0.000 1.163 190 Y CB 0.090 38.690 38.460 0.233 0.000 0.988 190 Y HN 0.169 nan 8.280 nan 0.000 0.518 191 E N 0.446 120.750 120.200 0.174 0.000 2.153 191 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 191 E C 1.745 178.285 176.600 -0.100 0.000 0.988 191 E CA 1.164 57.586 56.400 0.037 0.000 0.811 191 E CB -0.226 29.505 29.700 0.052 0.000 0.746 191 E HN 0.564 nan 8.360 nan 0.000 0.466 192 R N -0.431 119.987 120.500 -0.136 0.000 2.356 192 R HA 0.130 4.468 4.340 -0.003 0.000 0.234 192 R C 0.974 177.074 176.300 -0.333 0.000 0.929 192 R CA 0.482 56.454 56.100 -0.213 0.000 1.084 192 R CB 0.381 30.544 30.300 -0.227 0.000 1.105 192 R HN 0.182 nan 8.270 nan 0.000 0.515 193 G N 0.878 109.512 108.800 -0.277 0.000 2.148 193 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.254 193 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.254 193 G C -0.006 174.704 174.900 -0.315 0.000 0.981 193 G CA -0.270 44.638 45.100 -0.319 0.000 0.670 193 G HN 0.209 nan 8.290 nan 0.000 0.528 194 F N 0.349 120.241 119.950 -0.097 0.000 2.418 194 F HA 0.462 4.988 4.527 -0.002 0.000 0.341 194 F C 1.299 177.092 175.800 -0.011 0.000 1.120 194 F CA -0.408 57.574 58.000 -0.030 0.000 1.232 194 F CB 0.678 39.692 39.000 0.023 0.000 1.175 194 F HN 0.096 nan 8.300 nan 0.000 0.569 195 R N 2.392 123.016 120.500 0.206 0.000 2.288 195 R HA 0.391 4.729 4.340 -0.003 0.000 0.330 195 R C -1.614 174.788 176.300 0.171 0.000 1.069 195 R CA -0.207 55.983 56.100 0.151 0.000 0.941 195 R CB 0.095 30.455 30.300 0.101 0.000 0.998 195 R HN 0.515 nan 8.270 nan 0.000 0.452 196 V N 7.596 127.612 119.914 0.170 0.000 2.350 196 V HA 0.284 4.402 4.120 -0.003 0.000 0.276 196 V C 0.342 176.478 176.094 0.070 0.000 1.028 196 V CA -0.564 61.806 62.300 0.117 0.000 0.860 196 V CB 1.310 33.209 31.823 0.125 0.000 0.990 196 V HN 0.692 nan 8.190 nan 0.000 0.453 197 I N 5.083 125.678 120.570 0.041 0.000 2.312 197 I HA 0.338 4.506 4.170 -0.003 0.000 0.290 197 I C 0.586 176.703 176.117 0.000 0.000 1.008 197 I CA -0.171 61.147 61.300 0.030 0.000 1.226 197 I CB 1.660 39.682 38.000 0.036 0.000 1.371 197 I HN 0.655 nan 8.210 nan 0.000 0.468 198 T N 4.809 119.358 114.554 -0.008 0.000 2.799 198 T HA 0.556 4.904 4.350 -0.003 0.000 0.286 198 T C -0.265 174.485 174.700 0.083 0.000 0.973 198 T CA -0.772 61.319 62.100 -0.015 0.000 1.035 198 T CB 1.271 70.055 68.868 -0.141 0.000 0.932 198 T HN 0.311 nan 8.240 nan 0.000 0.469 199 L N 4.293 125.565 121.223 0.083 0.000 2.312 199 L HA 0.232 4.570 4.340 -0.003 0.000 0.287 199 L C 1.975 178.912 176.870 0.111 0.000 1.091 199 L CA -0.634 54.255 54.840 0.082 0.000 0.846 199 L CB 0.641 42.732 42.059 0.054 0.000 1.219 199 L HN 1.022 nan 8.230 nan 0.000 0.439 200 T N -2.502 112.114 114.554 0.103 0.000 2.915 200 T HA -0.140 4.208 4.350 -0.003 0.000 0.269 200 T C 1.007 175.747 174.700 0.067 0.000 1.071 200 T CA 1.116 63.259 62.100 0.071 0.000 1.132 200 T CB -0.149 68.735 68.868 0.028 0.000 0.878 200 T HN 0.666 nan 8.240 nan 0.000 0.479 201 D N -0.459 119.977 120.400 0.061 0.000 2.402 201 D HA 0.119 4.757 4.640 -0.003 0.000 0.216 201 D C 0.481 176.805 176.300 0.040 0.000 1.128 201 D CA -0.547 53.484 54.000 0.052 0.000 0.833 201 D CB -0.952 39.864 40.800 0.028 0.000 0.971 201 D HN 0.466 nan 8.370 nan 0.000 0.503 202 C N 1.140 120.468 119.300 0.046 0.000 2.742 202 C HA 0.472 4.930 4.460 -0.003 0.000 0.283 202 C C 0.361 175.337 174.990 -0.023 0.000 1.451 202 C CA -0.676 58.365 59.018 0.039 0.000 1.785 202 C CB -1.011 26.770 27.740 0.067 0.000 2.664 202 C HN 0.312 nan 8.230 nan 0.000 0.544 203 V N -1.779 118.113 119.914 -0.036 0.000 3.040 203 V HA 1.049 5.167 4.120 -0.003 0.000 0.312 203 V C -0.515 175.500 176.094 -0.132 0.000 1.115 203 V CA -0.712 61.509 62.300 -0.132 0.000 0.998 203 V CB 1.665 33.498 31.823 0.016 0.000 1.042 203 V HN 0.258 nan 8.190 nan 0.000 0.433 204 A N 1.294 123.925 122.820 -0.314 0.000 2.574 204 A HA 1.066 5.384 4.320 -0.003 0.000 0.297 204 A C -0.401 177.148 177.584 -0.057 0.000 1.062 204 A CA -0.133 51.772 52.037 -0.219 0.000 0.686 204 A CB 1.636 20.454 19.000 -0.304 0.000 1.285 204 A HN 2.479 nan 8.150 nan 0.000 0.403 205 A N -0.092 122.738 122.820 0.017 0.000 2.483 205 A HA 0.817 5.135 4.320 -0.003 0.000 0.286 205 A C 0.877 178.488 177.584 0.046 0.000 1.207 205 A CA 0.324 52.395 52.037 0.056 0.000 0.764 205 A CB 0.404 19.459 19.000 0.092 0.000 1.341 205 A HN 1.818 nan 8.150 nan 0.000 0.428 206 T N -1.739 112.852 114.554 0.062 0.000 3.129 206 T HA 0.332 4.680 4.350 -0.003 0.000 0.251 206 T C 0.470 175.182 174.700 0.020 0.000 1.117 206 T CA 0.814 62.946 62.100 0.054 0.000 1.034 206 T CB -0.767 68.146 68.868 0.076 0.000 0.968 206 T HN 1.730 nan 8.240 nan 0.000 0.526 207 S N -0.540 115.167 115.700 0.012 0.000 2.543 207 S HA 0.437 4.905 4.470 -0.003 0.000 0.271 207 S C 0.316 174.907 174.600 -0.015 0.000 1.148 207 S CA -0.809 57.386 58.200 -0.009 0.000 0.914 207 S CB 2.160 65.361 63.200 0.001 0.000 1.096 207 S HN -0.029 nan 8.310 nan 0.000 0.471 208 Q N 1.523 121.288 119.800 -0.058 0.000 2.170 208 Q HA -0.087 4.251 4.340 -0.003 0.000 0.203 208 Q C 1.749 177.737 176.000 -0.020 0.000 0.976 208 Q CA 2.343 58.099 55.803 -0.077 0.000 0.858 208 Q CB -0.225 28.418 28.738 -0.158 0.000 0.907 208 Q HN 0.903 nan 8.270 nan 0.000 0.433 209 E N -0.625 119.556 120.200 -0.032 0.000 2.031 209 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 209 E C 1.505 178.084 176.600 -0.035 0.000 0.994 209 E CA 1.244 57.624 56.400 -0.035 0.000 0.800 209 E CB 0.079 29.765 29.700 -0.023 0.000 0.752 209 E HN 0.310 nan 8.360 nan 0.000 0.447 210 E N -0.160 120.036 120.200 -0.007 0.000 2.106 210 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 210 E C 1.903 178.483 176.600 -0.033 0.000 0.984 210 E CA 1.186 57.581 56.400 -0.008 0.000 0.806 210 E CB -0.645 29.067 29.700 0.019 0.000 0.750 210 E HN 0.471 nan 8.360 nan 0.000 0.458 211 H N 1.496 120.498 119.070 -0.113 0.000 2.289 211 H HA -0.106 4.448 4.556 -0.003 0.000 0.296 211 H C 1.760 176.946 175.328 -0.237 0.000 1.091 211 H CA 2.273 58.224 56.048 -0.162 0.000 1.274 211 H CB 0.122 29.808 29.762 -0.126 0.000 1.364 211 H HN 0.014 nan 8.280 nan 0.000 0.490 212 N N 0.224 118.848 118.700 -0.126 0.000 2.142 212 N HA -0.134 4.605 4.740 -0.003 0.000 0.186 212 N C 1.607 176.883 175.510 -0.390 0.000 1.023 212 N CA 1.131 54.042 53.050 -0.231 0.000 0.852 212 N CB -0.426 37.983 38.487 -0.129 0.000 0.998 212 N HN 0.430 nan 8.380 nan 0.000 0.424 213 N N 1.210 119.690 118.700 -0.366 0.000 2.058 213 N HA -0.065 4.673 4.740 -0.003 0.000 0.191 213 N C 1.683 176.925 175.510 -0.446 0.000 1.037 213 N CA 1.339 54.060 53.050 -0.548 0.000 0.848 213 N CB -0.649 37.695 38.487 -0.238 0.000 1.021 213 N HN 0.226 nan 8.380 nan 0.000 0.422 214 A N 1.200 123.840 122.820 -0.301 0.000 1.873 214 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 214 A C 2.375 179.655 177.584 -0.507 0.000 1.193 214 A CA 1.332 53.211 52.037 -0.263 0.000 0.629 214 A CB -0.908 17.931 19.000 -0.269 0.000 0.826 214 A HN 0.266 nan 8.150 nan 0.000 0.447 215 I N 0.245 120.295 120.570 -0.867 0.000 2.226 215 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 215 I C 2.943 178.840 176.117 -0.366 0.000 1.100 215 I CA 1.717 62.460 61.300 -0.928 0.000 1.374 215 I CB -0.163 37.363 38.000 -0.790 0.000 1.057 215 I HN 0.562 nan 8.210 nan 0.000 0.413 216 S N -0.024 115.468 115.700 -0.346 0.000 2.377 216 S HA -0.113 4.355 4.470 -0.003 0.000 0.223 216 S C 1.975 176.569 174.600 -0.011 0.000 1.030 216 S CA 0.785 58.860 58.200 -0.208 0.000 0.970 216 S CB -0.403 62.608 63.200 -0.315 0.000 0.830 216 S HN 0.350 nan 8.310 nan 0.000 0.473 217 Y N 1.702 121.987 120.300 -0.026 0.000 2.343 217 Y HA 0.351 4.899 4.550 -0.003 0.000 0.294 217 Y C 2.045 177.984 175.900 0.065 0.000 1.122 217 Y CA 0.001 58.108 58.100 0.012 0.000 1.173 217 Y CB -0.594 37.873 38.460 0.011 0.000 1.077 217 Y HN 0.277 nan 8.280 nan 0.000 0.542 218 D N -1.010 119.567 120.400 0.295 0.000 2.338 218 D HA -0.006 4.632 4.640 -0.003 0.000 0.224 218 D C 2.158 178.732 176.300 0.457 0.000 0.967 218 D CA 0.573 54.794 54.000 0.369 0.000 0.896 218 D CB -0.691 40.337 40.800 0.381 0.000 1.028 218 D HN 0.192 nan 8.370 nan 0.000 0.493 219 F N 1.163 121.173 119.950 0.099 0.000 2.120 219 F HA -0.136 4.389 4.527 -0.002 0.000 0.300 219 F C -0.510 175.320 175.800 0.051 0.000 1.095 219 F CA 0.811 58.856 58.000 0.076 0.000 1.249 219 F CB -1.040 37.963 39.000 0.005 0.000 0.995 219 F HN 0.090 nan 8.300 nan 0.000 0.480 220 P HA -0.160 nan 4.420 nan 0.000 0.220 220 P C 1.486 178.751 177.300 -0.058 0.000 1.148 220 P CA 1.447 64.590 63.100 0.071 0.000 0.803 220 P CB -0.130 31.606 31.700 0.060 0.000 0.782 221 M N -2.761 116.750 119.600 -0.148 0.000 2.229 221 M HA -0.077 4.401 4.480 -0.003 0.000 0.264 221 M C 0.673 176.388 176.300 -0.974 0.000 1.063 221 M CA 1.801 56.778 55.300 -0.540 0.000 1.114 221 M CB -0.339 31.815 32.600 -0.743 0.000 1.387 221 M HN -0.072 nan 8.290 nan 0.000 0.420 222 F N -1.203 118.517 119.950 -0.384 0.000 2.798 222 F HA 0.231 4.756 4.527 -0.003 0.000 0.328 222 F C 0.759 176.421 175.800 -0.230 0.000 1.098 222 F CA -0.503 57.111 58.000 -0.644 0.000 1.172 222 F CB 0.439 39.182 39.000 -0.428 0.000 1.072 222 F HN -0.038 nan 8.300 nan 0.000 0.555 223 S N -1.179 114.537 115.700 0.027 0.000 2.643 223 S HA 0.689 5.157 4.470 -0.003 0.000 0.270 223 S C -1.295 173.347 174.600 0.069 0.000 1.166 223 S CA -0.817 57.420 58.200 0.063 0.000 0.815 223 S CB 1.875 65.042 63.200 -0.055 0.000 1.139 223 S HN -0.241 nan 8.310 nan 0.000 0.472 224 V N 2.392 122.348 119.914 0.071 0.000 2.277 224 V HA 0.432 4.550 4.120 -0.003 0.000 0.269 224 V C -2.604 173.532 176.094 0.070 0.000 1.036 224 V CA -1.761 60.580 62.300 0.069 0.000 0.821 224 V CB 0.417 32.281 31.823 0.067 0.000 1.052 224 V HN 0.704 nan 8.190 nan 0.000 0.462 225 P HA 0.283 nan 4.420 nan 0.000 0.271 225 P C -0.392 176.957 177.300 0.082 0.000 1.220 225 P CA 0.328 63.499 63.100 0.119 0.000 0.768 225 P CB 0.463 32.248 31.700 0.140 0.000 0.848 226 M N 1.162 120.809 119.600 0.078 0.000 2.593 226 M HA 0.358 4.836 4.480 -0.003 0.000 0.290 226 M C 0.398 176.731 176.300 0.056 0.000 1.244 226 M CA -0.681 54.654 55.300 0.060 0.000 0.857 226 M CB 2.373 35.007 32.600 0.055 0.000 1.738 226 M HN 0.230 nan 8.290 nan 0.000 0.461 227 T N -1.712 112.869 114.554 0.045 0.000 2.847 227 T HA 0.314 4.662 4.350 -0.003 0.000 0.279 227 T C 1.212 175.932 174.700 0.034 0.000 0.984 227 T CA -0.013 62.109 62.100 0.037 0.000 0.988 227 T CB 0.906 69.791 68.868 0.029 0.000 1.040 227 T HN 0.773 nan 8.240 nan 0.000 0.528 228 S N 1.037 116.754 115.700 0.028 0.000 2.370 228 S HA -0.114 4.355 4.470 -0.003 0.000 0.226 228 S C 2.440 177.051 174.600 0.019 0.000 1.033 228 S CA 0.835 59.047 58.200 0.020 0.000 1.011 228 S CB -1.354 61.856 63.200 0.015 0.000 0.852 228 S HN 1.073 nan 8.310 nan 0.000 0.457 229 A N 2.885 125.718 122.820 0.021 0.000 1.865 229 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 229 A C 2.007 179.612 177.584 0.036 0.000 1.191 229 A CA 1.892 53.943 52.037 0.023 0.000 0.623 229 A CB -1.138 17.876 19.000 0.023 0.000 0.826 229 A HN 0.508 nan 8.150 nan 0.000 0.444 230 D N -0.298 120.129 120.400 0.045 0.000 2.116 230 D HA -0.138 4.500 4.640 -0.003 0.000 0.193 230 D C 2.086 178.427 176.300 0.068 0.000 0.998 230 D CA 1.751 55.791 54.000 0.066 0.000 0.836 230 D CB -0.599 40.236 40.800 0.060 0.000 0.951 230 D HN 0.239 nan 8.370 nan 0.000 0.449 231 V N 1.151 121.091 119.914 0.043 0.000 2.358 231 V HA -0.179 3.940 4.120 -0.003 0.000 0.246 231 V C 2.573 178.670 176.094 0.004 0.000 1.047 231 V CA 0.920 63.237 62.300 0.028 0.000 1.035 231 V CB -0.315 31.520 31.823 0.019 0.000 0.658 231 V HN 0.166 nan 8.190 nan 0.000 0.452 232 I N 0.630 121.201 120.570 0.001 0.000 2.208 232 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 232 I C 2.659 178.756 176.117 -0.035 0.000 1.097 232 I CA 1.586 62.877 61.300 -0.015 0.000 1.363 232 I CB -0.556 37.439 38.000 -0.007 0.000 1.051 232 I HN 0.300 nan 8.210 nan 0.000 0.413 233 A N 0.565 123.375 122.820 -0.017 0.000 1.933 233 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 233 A C 2.496 179.934 177.584 -0.243 0.000 1.175 233 A CA 1.900 53.907 52.037 -0.050 0.000 0.628 233 A CB -0.709 18.340 19.000 0.082 0.000 0.814 233 A HN 0.454 nan 8.150 nan 0.000 0.444 234 A N -0.505 122.229 122.820 -0.143 0.000 1.930 234 A HA 0.120 4.439 4.320 -0.003 0.000 0.215 234 A C 2.104 179.579 177.584 -0.182 0.000 1.176 234 A CA 1.204 53.119 52.037 -0.204 0.000 0.632 234 A CB -0.479 18.541 19.000 0.033 0.000 0.819 234 A HN 0.443 nan 8.150 nan 0.000 0.445 235 L N -0.657 120.504 121.223 -0.103 0.000 2.141 235 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 235 L C 2.418 179.235 176.870 -0.089 0.000 1.094 235 L CA 1.352 56.147 54.840 -0.075 0.000 0.763 235 L CB -0.406 41.625 42.059 -0.047 0.000 0.908 235 L HN 0.439 nan 8.230 nan 0.000 0.437 236 E N -0.144 119.991 120.200 -0.110 0.000 2.216 236 E HA 0.105 4.454 4.350 -0.003 0.000 0.192 236 E C 0.711 177.241 176.600 -0.117 0.000 0.988 236 E CA 0.428 56.774 56.400 -0.090 0.000 0.834 236 E CB 0.188 29.847 29.700 -0.068 0.000 0.772 236 E HN 0.437 nan 8.360 nan 0.000 0.479 237 G N 1.827 110.494 108.800 -0.220 0.000 3.039 237 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.686 237 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.686 237 G C -0.710 174.050 174.900 -0.232 0.000 1.066 237 G CA -0.781 44.177 45.100 -0.236 0.000 0.774 237 G HN 0.190 nan 8.290 nan 0.000 0.591 238 H N 0.974 120.061 119.070 0.027 0.000 2.547 238 H HA 0.413 4.967 4.556 -0.003 0.000 0.362 238 H C 1.069 176.434 175.328 0.062 0.000 1.181 238 H CA 0.393 56.471 56.048 0.050 0.000 1.376 238 H CB 0.961 30.747 29.762 0.042 0.000 1.488 238 H HN 0.800 nan 8.280 nan 0.000 0.583 239 H N 0.000 119.144 119.070 0.124 0.000 2.539 239 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 239 H CA 0.000 56.086 56.048 0.063 0.000 1.023 239 H CB 0.000 29.790 29.762 0.047 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496