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 3f4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLQLALDEL TLPEAMVFMD KVVDDVDIIE VGTPFLIREG VNAIKAIKEK DATA SEQUENCE YPHKEVLADA KIMDGGHFES QLLFDAGADY VTVLGVTDVL TIQSCIRAAK DATA SEQUENCE EAGKQVVVDM ICVDDLPARV RLLEEAGADM LAVHTGTDQQ AAGRKPIDDL DATA SEQUENCE ITMLKVRRKA RIAVAGGISS QTVKDYALLG PDVVIVGSAI THAADPAGEA DATA SEQUENCE RKISQVLLQH H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.608 122.003 120.400 -0.008 0.000 2.118 2 K HA 0.655 4.974 4.320 -0.001 0.000 0.264 2 K C -1.053 175.527 176.600 -0.035 0.000 1.000 2 K CA -0.850 55.428 56.287 -0.016 0.000 0.929 2 K CB 1.628 34.115 32.500 -0.022 0.000 1.021 2 K HN 0.621 nan 8.250 nan 0.000 0.463 3 L N 2.704 123.907 121.223 -0.032 0.000 2.257 3 L HA 0.174 4.514 4.340 -0.001 0.000 0.290 3 L C -0.611 176.226 176.870 -0.055 0.000 1.044 3 L CA 0.157 54.971 54.840 -0.043 0.000 0.810 3 L CB 1.015 43.056 42.059 -0.030 0.000 1.193 3 L HN 0.560 nan 8.230 nan 0.000 0.425 4 Q N 4.273 124.026 119.800 -0.078 0.000 2.290 4 Q HA 0.480 4.820 4.340 -0.001 0.000 0.259 4 Q C -1.562 174.395 176.000 -0.073 0.000 0.941 4 Q CA -0.795 54.954 55.803 -0.090 0.000 0.912 4 Q CB 1.639 30.294 28.738 -0.139 0.000 1.244 4 Q HN 0.724 nan 8.270 nan 0.000 0.441 5 L N 3.994 125.188 121.223 -0.048 0.000 2.276 5 L HA 0.622 4.961 4.340 -0.001 0.000 0.286 5 L C -0.991 175.866 176.870 -0.021 0.000 1.024 5 L CA -0.112 54.713 54.840 -0.024 0.000 0.826 5 L CB 1.140 43.205 42.059 0.010 0.000 1.211 5 L HN 0.723 nan 8.230 nan 0.000 0.422 6 A N 6.690 129.486 122.820 -0.039 0.000 2.347 6 A HA 0.481 4.800 4.320 -0.001 0.000 0.287 6 A C -0.372 177.193 177.584 -0.033 0.000 1.199 6 A CA -0.312 51.706 52.037 -0.031 0.000 0.851 6 A CB -0.373 18.598 19.000 -0.049 0.000 1.118 6 A HN 0.753 nan 8.150 nan 0.000 0.525 7 L N 3.584 124.819 121.223 0.019 0.000 2.288 7 L HA 0.250 4.589 4.340 -0.001 0.000 0.283 7 L C -0.090 176.792 176.870 0.019 0.000 1.072 7 L CA -0.524 54.306 54.840 -0.017 0.000 0.862 7 L CB 0.659 42.774 42.059 0.094 0.000 1.245 7 L HN 0.707 nan 8.230 nan 0.000 0.432 8 D N 0.794 121.146 120.400 -0.081 0.000 2.468 8 D HA -0.034 4.606 4.640 -0.001 0.000 0.243 8 D C 1.141 177.393 176.300 -0.080 0.000 0.994 8 D CA 1.117 55.102 54.000 -0.026 0.000 0.932 8 D CB 0.515 41.303 40.800 -0.020 0.000 1.078 8 D HN 0.511 nan 8.370 nan 0.000 0.473 9 E N 0.097 120.198 120.200 -0.164 0.000 2.501 9 E HA 0.200 4.550 4.350 -0.001 0.000 0.200 9 E C 0.147 176.599 176.600 -0.246 0.000 1.016 9 E CA -0.124 56.187 56.400 -0.149 0.000 0.921 9 E CB 1.010 30.665 29.700 -0.075 0.000 1.034 9 E HN 0.170 nan 8.360 nan 0.000 0.468 10 L N 1.648 122.614 121.223 -0.428 0.000 2.399 10 L HA 0.221 4.561 4.340 -0.001 0.000 0.266 10 L C 1.022 177.521 176.870 -0.618 0.000 1.114 10 L CA -0.566 53.975 54.840 -0.497 0.000 0.804 10 L CB 0.950 42.670 42.059 -0.565 0.000 1.146 10 L HN 0.052 nan 8.230 nan 0.000 0.451 11 T N -1.299 113.039 114.554 -0.359 0.000 2.816 11 T HA 0.150 4.499 4.350 -0.001 0.000 0.282 11 T C 0.908 175.491 174.700 -0.196 0.000 0.993 11 T CA -0.714 61.257 62.100 -0.215 0.000 0.994 11 T CB 1.144 69.971 68.868 -0.068 0.000 1.025 11 T HN 0.447 nan 8.240 nan 0.000 0.529 12 L N 1.716 123.015 121.223 0.126 0.000 2.012 12 L HA 0.143 4.482 4.340 -0.001 0.000 0.210 12 L C -0.873 176.080 176.870 0.139 0.000 1.073 12 L CA 1.755 56.768 54.840 0.289 0.000 0.748 12 L CB -1.735 40.507 42.059 0.305 0.000 0.891 12 L HN 0.547 nan 8.230 nan 0.000 0.431 13 P HA -0.147 nan 4.420 nan 0.000 0.217 13 P C 1.336 178.664 177.300 0.046 0.000 1.150 13 P CA 1.458 64.594 63.100 0.060 0.000 0.832 13 P CB -0.004 31.720 31.700 0.040 0.000 0.787 14 E N -0.438 119.762 120.200 -0.001 0.000 2.106 14 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 14 E C 2.075 178.685 176.600 0.017 0.000 0.984 14 E CA 1.178 57.568 56.400 -0.017 0.000 0.806 14 E CB -0.489 29.154 29.700 -0.096 0.000 0.750 14 E HN 0.155 nan 8.360 nan 0.000 0.458 15 A N 1.061 123.870 122.820 -0.019 0.000 1.930 15 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 15 A C 2.126 179.829 177.584 0.199 0.000 1.175 15 A CA 1.034 53.108 52.037 0.062 0.000 0.627 15 A CB -0.226 18.802 19.000 0.047 0.000 0.815 15 A HN 0.106 nan 8.150 nan 0.000 0.443 16 M N -0.399 119.315 119.600 0.189 0.000 2.159 16 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 16 M C 2.168 178.581 176.300 0.189 0.000 1.063 16 M CA 1.228 56.656 55.300 0.212 0.000 1.110 16 M CB -1.268 31.421 32.600 0.148 0.000 1.374 16 M HN 0.240 nan 8.290 nan 0.000 0.411 17 V N -0.414 119.588 119.914 0.146 0.000 2.379 17 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 17 V C 2.214 178.387 176.094 0.133 0.000 1.044 17 V CA 1.456 63.828 62.300 0.120 0.000 1.036 17 V CB -0.802 31.078 31.823 0.095 0.000 0.664 17 V HN 0.271 nan 8.190 nan 0.000 0.453 18 F N -0.180 119.780 119.950 0.017 0.000 2.146 18 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 18 F C 2.369 178.165 175.800 -0.007 0.000 1.096 18 F CA 1.585 59.579 58.000 -0.010 0.000 1.275 18 F CB -0.128 38.844 39.000 -0.047 0.000 1.008 18 F HN 0.041 nan 8.300 nan 0.000 0.480 19 M N 0.204 119.864 119.600 0.101 0.000 2.202 19 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 19 M C 1.611 177.840 176.300 -0.118 0.000 1.063 19 M CA 1.353 56.617 55.300 -0.059 0.000 1.097 19 M CB -1.338 31.211 32.600 -0.086 0.000 1.382 19 M HN 0.106 nan 8.290 nan 0.000 0.413 20 D N 0.251 120.663 120.400 0.020 0.000 2.263 20 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 20 D C 1.852 178.102 176.300 -0.082 0.000 0.971 20 D CA 0.939 54.961 54.000 0.037 0.000 0.867 20 D CB -0.067 40.776 40.800 0.071 0.000 0.929 20 D HN 0.422 nan 8.370 nan 0.000 0.492 21 K N -0.097 120.172 120.400 -0.218 0.000 2.228 21 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 21 K C 1.758 178.201 176.600 -0.263 0.000 1.051 21 K CA 0.694 56.819 56.287 -0.271 0.000 0.960 21 K CB 0.710 32.947 32.500 -0.438 0.000 0.743 21 K HN 0.156 nan 8.250 nan 0.000 0.458 22 V N -4.287 115.453 119.914 -0.290 0.000 3.426 22 V HA 0.110 4.229 4.120 -0.001 0.000 0.279 22 V C 1.493 177.495 176.094 -0.153 0.000 1.544 22 V CA -0.174 61.994 62.300 -0.220 0.000 1.017 22 V CB 0.287 31.955 31.823 -0.258 0.000 0.821 22 V HN -0.059 nan 8.190 nan 0.000 0.432 23 V N 1.872 121.683 119.914 -0.172 0.000 2.453 23 V HA -0.250 3.870 4.120 -0.001 0.000 0.252 23 V C 2.249 178.286 176.094 -0.094 0.000 1.068 23 V CA 3.089 65.278 62.300 -0.184 0.000 1.070 23 V CB -0.452 31.189 31.823 -0.304 0.000 0.664 23 V HN 0.649 nan 8.190 nan 0.000 0.461 24 D N -0.107 120.259 120.400 -0.057 0.000 2.264 24 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 24 D C 1.396 177.679 176.300 -0.029 0.000 0.966 24 D CA 1.171 55.154 54.000 -0.027 0.000 0.864 24 D CB -0.150 40.640 40.800 -0.018 0.000 0.933 24 D HN 0.536 nan 8.370 nan 0.000 0.499 25 D N -0.416 119.959 120.400 -0.042 0.000 2.363 25 D HA 0.077 4.716 4.640 -0.001 0.000 0.214 25 D C -0.084 176.197 176.300 -0.032 0.000 1.093 25 D CA 0.036 54.016 54.000 -0.032 0.000 0.837 25 D CB 1.223 42.002 40.800 -0.034 0.000 0.948 25 D HN -0.025 nan 8.370 nan 0.000 0.507 26 V N 1.226 121.115 119.914 -0.042 0.000 2.581 26 V HA 0.189 4.309 4.120 -0.001 0.000 0.303 26 V C 0.746 176.824 176.094 -0.026 0.000 1.041 26 V CA -0.551 61.726 62.300 -0.040 0.000 0.907 26 V CB 2.702 34.490 31.823 -0.059 0.000 0.994 26 V HN -0.094 nan 8.190 nan 0.000 0.442 27 D N 2.665 123.054 120.400 -0.017 0.000 2.323 27 D HA 0.255 4.895 4.640 -0.001 0.000 0.218 27 D C 0.227 176.536 176.300 0.014 0.000 0.973 27 D CA 1.069 55.072 54.000 0.004 0.000 0.890 27 D CB 1.094 41.897 40.800 0.005 0.000 1.011 27 D HN 0.359 nan 8.370 nan 0.000 0.499 28 I N 1.861 122.423 120.570 -0.013 0.000 2.447 28 I HA 0.275 4.445 4.170 -0.001 0.000 0.287 28 I C -0.455 175.651 176.117 -0.019 0.000 1.023 28 I CA -0.611 60.685 61.300 -0.007 0.000 1.083 28 I CB 2.714 40.665 38.000 -0.081 0.000 1.245 28 I HN -0.296 nan 8.210 nan 0.000 0.434 29 I N 5.652 126.225 120.570 0.006 0.000 2.312 29 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 29 I C 0.345 176.475 176.117 0.022 0.000 1.031 29 I CA -0.200 61.103 61.300 0.005 0.000 1.293 29 I CB 0.910 38.911 38.000 0.002 0.000 1.403 29 I HN 0.632 nan 8.210 nan 0.000 0.484 30 E N 6.704 126.912 120.200 0.014 0.000 2.134 30 E HA 0.299 4.649 4.350 -0.001 0.000 0.278 30 E C -1.179 175.457 176.600 0.059 0.000 0.959 30 E CA -0.689 55.717 56.400 0.011 0.000 0.783 30 E CB 1.552 31.236 29.700 -0.027 0.000 1.095 30 E HN 0.378 nan 8.360 nan 0.000 0.399 31 V N 5.163 125.095 119.914 0.030 0.000 2.387 31 V HA 0.216 4.335 4.120 -0.001 0.000 0.260 31 V C 1.042 177.166 176.094 0.050 0.000 1.054 31 V CA -0.038 62.275 62.300 0.021 0.000 0.967 31 V CB 0.528 32.217 31.823 -0.223 0.000 1.036 31 V HN 0.773 nan 8.190 nan 0.000 0.481 32 G N 3.870 112.772 108.800 0.170 0.000 2.664 32 G HA2 0.198 4.158 3.960 -0.001 0.000 0.242 32 G HA3 0.198 4.158 3.960 -0.001 0.000 0.242 32 G C 1.070 176.033 174.900 0.105 0.000 1.225 32 G CA 0.239 45.408 45.100 0.116 0.000 0.849 32 G HN 0.652 nan 8.290 nan 0.000 0.581 33 T N 2.119 116.715 114.554 0.070 0.000 2.708 33 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 33 T C -0.191 174.551 174.700 0.070 0.000 1.037 33 T CA 1.855 63.986 62.100 0.051 0.000 1.146 33 T CB -0.737 68.156 68.868 0.041 0.000 0.865 33 T HN 0.358 nan 8.240 nan 0.000 0.435 34 P HA -0.026 nan 4.420 nan 0.000 0.218 34 P C 1.219 178.616 177.300 0.161 0.000 1.149 34 P CA 0.559 63.712 63.100 0.088 0.000 0.817 34 P CB -0.125 31.611 31.700 0.060 0.000 0.785 35 F N 0.326 120.267 119.950 -0.015 0.000 2.084 35 F HA -0.101 4.425 4.527 -0.001 0.000 0.296 35 F C 1.998 177.792 175.800 -0.010 0.000 1.111 35 F CA 1.003 58.993 58.000 -0.016 0.000 1.224 35 F CB -1.291 37.695 39.000 -0.023 0.000 0.991 35 F HN -0.228 nan 8.300 nan 0.000 0.471 36 L N -0.180 121.053 121.223 0.016 0.000 2.013 36 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 36 L C 2.503 179.363 176.870 -0.018 0.000 1.073 36 L CA 1.090 55.872 54.840 -0.097 0.000 0.753 36 L CB -0.600 41.410 42.059 -0.080 0.000 0.890 36 L HN 0.101 nan 8.230 nan 0.000 0.432 37 I N -0.502 120.086 120.570 0.030 0.000 2.286 37 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 37 I C 2.625 178.771 176.117 0.048 0.000 1.115 37 I CA 1.304 62.623 61.300 0.032 0.000 1.392 37 I CB -1.188 36.834 38.000 0.036 0.000 1.065 37 I HN 0.344 nan 8.210 nan 0.000 0.418 38 R N 0.837 121.391 120.500 0.090 0.000 2.062 38 R HA -0.219 4.120 4.340 -0.001 0.000 0.231 38 R C 2.195 178.550 176.300 0.091 0.000 1.136 38 R CA 1.995 58.156 56.100 0.103 0.000 0.948 38 R CB 0.013 30.410 30.300 0.162 0.000 0.845 38 R HN 0.179 nan 8.270 nan 0.000 0.430 39 E N -0.739 119.521 120.200 0.101 0.000 2.389 39 E HA 0.160 4.509 4.350 -0.001 0.000 0.199 39 E C 0.255 176.852 176.600 -0.005 0.000 0.978 39 E CA 0.765 57.204 56.400 0.065 0.000 0.912 39 E CB 0.680 30.442 29.700 0.104 0.000 0.907 39 E HN 0.521 nan 8.360 nan 0.000 0.494 40 G N -0.362 108.417 108.800 -0.035 0.000 2.741 40 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.222 40 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.222 40 G C 0.790 175.633 174.900 -0.096 0.000 1.364 40 G CA -0.295 44.774 45.100 -0.051 0.000 0.866 40 G HN 0.230 nan 8.290 nan 0.000 0.555 41 V N 1.488 121.354 119.914 -0.081 0.000 2.828 41 V HA -0.188 3.931 4.120 -0.001 0.000 0.260 41 V C 2.687 178.726 176.094 -0.092 0.000 1.101 41 V CA 2.543 64.785 62.300 -0.096 0.000 1.123 41 V CB -0.647 31.129 31.823 -0.079 0.000 0.704 41 V HN 0.762 nan 8.190 nan 0.000 0.493 42 N N 0.323 118.981 118.700 -0.070 0.000 2.272 42 N HA -0.205 4.534 4.740 -0.001 0.000 0.185 42 N C 1.866 177.332 175.510 -0.073 0.000 1.014 42 N CA 1.385 54.403 53.050 -0.052 0.000 0.870 42 N CB 0.049 38.522 38.487 -0.024 0.000 0.975 42 N HN 0.511 nan 8.380 nan 0.000 0.433 43 A N 1.629 124.361 122.820 -0.147 0.000 1.877 43 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 43 A C 2.148 179.617 177.584 -0.191 0.000 1.186 43 A CA 0.883 52.770 52.037 -0.250 0.000 0.620 43 A CB -0.438 18.149 19.000 -0.687 0.000 0.822 43 A HN 0.287 nan 8.150 nan 0.000 0.443 44 I N 0.023 120.486 120.570 -0.178 0.000 2.179 44 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 44 I C 2.269 178.358 176.117 -0.047 0.000 1.088 44 I CA 1.733 62.971 61.300 -0.104 0.000 1.357 44 I CB -1.300 36.639 38.000 -0.100 0.000 1.051 44 I HN 0.385 nan 8.210 nan 0.000 0.409 45 K N 1.041 121.412 120.400 -0.048 0.000 2.032 45 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 45 K C 2.262 178.855 176.600 -0.012 0.000 1.048 45 K CA 1.720 57.991 56.287 -0.027 0.000 0.927 45 K CB -0.281 32.202 32.500 -0.029 0.000 0.712 45 K HN 0.298 nan 8.250 nan 0.000 0.441 46 A N 1.379 124.195 122.820 -0.006 0.000 1.902 46 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 46 A C 2.161 179.768 177.584 0.038 0.000 1.181 46 A CA 1.317 53.362 52.037 0.013 0.000 0.623 46 A CB -0.568 18.451 19.000 0.032 0.000 0.818 46 A HN 0.179 nan 8.150 nan 0.000 0.443 47 I N -0.961 119.655 120.570 0.077 0.000 2.252 47 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 47 I C 2.473 178.692 176.117 0.170 0.000 1.102 47 I CA 1.689 63.097 61.300 0.179 0.000 1.385 47 I CB -0.122 37.988 38.000 0.183 0.000 1.064 47 I HN 0.215 nan 8.210 nan 0.000 0.414 48 K N 1.246 121.697 120.400 0.085 0.000 2.211 48 K HA -0.213 4.106 4.320 -0.001 0.000 0.203 48 K C 1.932 178.541 176.600 0.015 0.000 1.050 48 K CA 1.382 57.706 56.287 0.061 0.000 0.945 48 K CB -0.121 32.396 32.500 0.028 0.000 0.732 48 K HN 0.327 nan 8.250 nan 0.000 0.451 49 E N 0.094 120.288 120.200 -0.010 0.000 2.072 49 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 49 E C 1.804 178.342 176.600 -0.103 0.000 0.982 49 E CA 1.054 57.424 56.400 -0.050 0.000 0.803 49 E CB -0.002 29.672 29.700 -0.044 0.000 0.755 49 E HN 0.237 nan 8.360 nan 0.000 0.453 50 K N -0.657 119.646 120.400 -0.161 0.000 2.116 50 K HA -0.086 4.234 4.320 -0.001 0.000 0.203 50 K C -0.113 176.152 176.600 -0.557 0.000 1.052 50 K CA 0.806 56.845 56.287 -0.414 0.000 0.952 50 K CB 0.195 32.330 32.500 -0.608 0.000 0.729 50 K HN 0.129 nan 8.250 nan 0.000 0.446 51 Y N 0.015 120.325 120.300 0.016 0.000 2.747 51 Y HA 0.286 4.835 4.550 -0.001 0.000 0.362 51 Y C -2.172 173.723 175.900 -0.008 0.000 1.026 51 Y CA -2.483 55.634 58.100 0.029 0.000 1.135 51 Y CB 1.268 39.756 38.460 0.048 0.000 1.175 51 Y HN 0.123 nan 8.280 nan 0.000 0.643 52 P HA -0.132 nan 4.420 nan 0.000 0.220 52 P C 0.569 177.757 177.300 -0.187 0.000 1.148 52 P CA 1.742 64.749 63.100 -0.154 0.000 0.803 52 P CB 0.210 31.713 31.700 -0.329 0.000 0.782 53 H N -2.164 116.957 119.070 0.084 0.000 2.539 53 H HA 0.147 4.703 4.556 -0.001 0.000 0.267 53 H C 0.445 175.818 175.328 0.075 0.000 0.982 53 H CA 0.284 56.373 56.048 0.068 0.000 1.146 53 H CB 0.061 29.859 29.762 0.059 0.000 1.382 53 H HN -0.080 nan 8.280 nan 0.000 0.577 54 K N 1.413 121.919 120.400 0.177 0.000 2.130 54 K HA 0.209 4.528 4.320 -0.001 0.000 0.268 54 K C 0.012 176.680 176.600 0.113 0.000 0.983 54 K CA -0.331 56.034 56.287 0.131 0.000 0.893 54 K CB 1.671 34.234 32.500 0.106 0.000 1.066 54 K HN 0.335 nan 8.250 nan 0.000 0.450 55 E N 1.049 121.321 120.200 0.120 0.000 2.331 55 E HA 0.208 4.557 4.350 -0.001 0.000 0.272 55 E C -0.592 176.103 176.600 0.159 0.000 1.036 55 E CA -0.491 56.004 56.400 0.160 0.000 0.864 55 E CB 1.274 31.135 29.700 0.269 0.000 1.035 55 E HN 0.092 nan 8.360 nan 0.000 0.408 56 V N 4.237 124.252 119.914 0.168 0.000 2.448 56 V HA 0.200 4.319 4.120 -0.001 0.000 0.295 56 V C -0.635 175.577 176.094 0.196 0.000 1.025 56 V CA -0.885 61.496 62.300 0.136 0.000 0.859 56 V CB 1.633 33.507 31.823 0.086 0.000 0.988 56 V HN 0.456 nan 8.190 nan 0.000 0.431 57 L N 5.202 126.508 121.223 0.140 0.000 2.296 57 L HA 0.824 5.164 4.340 -0.001 0.000 0.286 57 L C 0.151 177.040 176.870 0.032 0.000 1.023 57 L CA -0.495 54.422 54.840 0.129 0.000 0.812 57 L CB 1.020 43.085 42.059 0.011 0.000 1.223 57 L HN 0.758 nan 8.230 nan 0.000 0.421 58 A N 3.758 126.578 122.820 0.001 0.000 2.294 58 A HA 0.304 4.623 4.320 -0.001 0.000 0.316 58 A C -0.059 177.491 177.584 -0.057 0.000 1.359 58 A CA -0.514 51.484 52.037 -0.065 0.000 0.956 58 A CB -0.201 18.722 19.000 -0.129 0.000 1.155 58 A HN 0.712 nan 8.150 nan 0.000 0.544 59 D N 3.379 123.755 120.400 -0.040 0.000 2.801 59 D HA 0.380 5.019 4.640 -0.001 0.000 0.232 59 D C 1.268 177.556 176.300 -0.020 0.000 1.128 59 D CA 0.620 54.607 54.000 -0.021 0.000 1.003 59 D CB 0.156 40.954 40.800 -0.003 0.000 1.110 59 D HN 0.502 nan 8.370 nan 0.000 0.477 60 A N 2.101 124.897 122.820 -0.041 0.000 2.066 60 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 60 A C 1.212 178.789 177.584 -0.012 0.000 1.157 60 A CA 0.340 52.355 52.037 -0.038 0.000 0.670 60 A CB -0.269 18.689 19.000 -0.068 0.000 0.804 60 A HN 0.512 nan 8.150 nan 0.000 0.453 61 K N -0.636 119.763 120.400 -0.001 0.000 3.278 61 K HA -0.165 4.154 4.320 -0.001 0.000 0.270 61 K C -0.757 175.849 176.600 0.010 0.000 0.955 61 K CA 0.463 56.759 56.287 0.015 0.000 0.723 61 K CB -1.647 30.869 32.500 0.027 0.000 1.382 61 K HN 0.636 nan 8.250 nan 0.000 0.461 62 I N 0.710 121.282 120.570 0.003 0.000 2.752 62 I HA -0.173 3.996 4.170 -0.001 0.000 0.289 62 I C 1.524 177.652 176.117 0.018 0.000 1.197 62 I CA 0.523 61.828 61.300 0.008 0.000 1.432 62 I CB 0.405 38.407 38.000 0.002 0.000 1.359 62 I HN 0.347 nan 8.210 nan 0.000 0.571 63 M N 3.641 123.253 119.600 0.021 0.000 2.296 63 M HA 0.292 4.771 4.480 -0.001 0.000 0.291 63 M C -0.431 175.884 176.300 0.024 0.000 1.013 63 M CA 0.725 56.037 55.300 0.021 0.000 1.089 63 M CB 0.465 33.074 32.600 0.016 0.000 1.677 63 M HN 0.628 nan 8.290 nan 0.000 0.584 64 D N -1.810 118.608 120.400 0.030 0.000 2.671 64 D HA 0.521 5.160 4.640 -0.001 0.000 0.273 64 D C -0.121 176.209 176.300 0.050 0.000 1.264 64 D CA 0.726 54.746 54.000 0.033 0.000 0.788 64 D CB 1.130 41.943 40.800 0.021 0.000 1.324 64 D HN 0.186 nan 8.370 nan 0.000 0.424 65 G N 0.313 109.147 108.800 0.056 0.000 2.323 65 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.292 65 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.292 65 G C 1.050 176.034 174.900 0.140 0.000 1.040 65 G CA 1.180 46.335 45.100 0.091 0.000 0.942 65 G HN 0.797 nan 8.290 nan 0.000 0.506 66 G N -0.349 108.521 108.800 0.116 0.000 2.553 66 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 66 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 66 G C 1.185 176.167 174.900 0.136 0.000 1.195 66 G CA 1.753 46.918 45.100 0.107 0.000 0.779 66 G HN 0.843 nan 8.290 nan 0.000 0.577 67 H N -0.987 118.146 119.070 0.104 0.000 2.357 67 H HA -0.012 4.544 4.556 -0.001 0.000 0.301 67 H C 2.153 177.553 175.328 0.119 0.000 1.082 67 H CA 1.622 57.736 56.048 0.109 0.000 1.342 67 H CB -0.203 29.621 29.762 0.104 0.000 1.389 67 H HN 0.305 nan 8.280 nan 0.000 0.511 68 F N 1.194 121.260 119.950 0.193 0.000 2.102 68 F HA -0.155 4.372 4.527 0.000 0.000 0.298 68 F C 2.530 178.353 175.800 0.038 0.000 1.105 68 F CA 2.007 60.081 58.000 0.124 0.000 1.239 68 F CB -0.176 38.871 39.000 0.078 0.000 0.991 68 F HN 0.287 nan 8.300 nan 0.000 0.474 69 E N -0.609 119.692 120.200 0.168 0.000 2.107 69 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 69 E C 2.230 178.742 176.600 -0.148 0.000 0.982 69 E CA 1.233 57.642 56.400 0.015 0.000 0.809 69 E CB -0.146 29.599 29.700 0.075 0.000 0.756 69 E HN 0.368 nan 8.360 nan 0.000 0.459 70 S N 0.571 116.183 115.700 -0.147 0.000 2.359 70 S HA -0.243 4.226 4.470 -0.001 0.000 0.224 70 S C 1.913 176.331 174.600 -0.303 0.000 1.035 70 S CA 1.435 59.458 58.200 -0.295 0.000 1.018 70 S CB -0.294 62.818 63.200 -0.146 0.000 0.876 70 S HN 0.354 nan 8.310 nan 0.000 0.448 71 Q N 0.314 120.010 119.800 -0.174 0.000 2.084 71 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 71 Q C 2.233 178.144 176.000 -0.149 0.000 0.978 71 Q CA 1.207 56.956 55.803 -0.091 0.000 0.844 71 Q CB -0.245 28.434 28.738 -0.098 0.000 0.898 71 Q HN 0.437 nan 8.270 nan 0.000 0.426 72 L N 0.343 121.397 121.223 -0.282 0.000 2.043 72 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 72 L C 1.917 178.673 176.870 -0.190 0.000 1.075 72 L CA 1.540 56.220 54.840 -0.267 0.000 0.752 72 L CB -0.524 41.344 42.059 -0.319 0.000 0.891 72 L HN 0.270 nan 8.230 nan 0.000 0.432 73 L N -1.481 119.591 121.223 -0.251 0.000 2.072 73 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 73 L C 2.360 179.099 176.870 -0.219 0.000 1.079 73 L CA 1.618 56.289 54.840 -0.281 0.000 0.752 73 L CB -1.364 40.439 42.059 -0.428 0.000 0.906 73 L HN 0.185 nan 8.230 nan 0.000 0.436 74 F N 0.360 120.248 119.950 -0.103 0.000 2.146 74 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 74 F C 2.356 178.102 175.800 -0.089 0.000 1.096 74 F CA 0.920 58.862 58.000 -0.097 0.000 1.275 74 F CB -0.936 37.996 39.000 -0.112 0.000 1.008 74 F HN 0.158 nan 8.300 nan 0.000 0.480 75 D N 0.020 120.470 120.400 0.083 0.000 2.182 75 D HA -0.151 4.489 4.640 -0.001 0.000 0.201 75 D C 2.198 178.495 176.300 -0.005 0.000 0.986 75 D CA 1.348 55.358 54.000 0.016 0.000 0.847 75 D CB -0.451 40.332 40.800 -0.028 0.000 0.942 75 D HN 0.245 nan 8.370 nan 0.000 0.467 76 A N -0.773 122.033 122.820 -0.023 0.000 2.206 76 A HA 0.382 4.701 4.320 -0.001 0.000 0.211 76 A C 1.819 179.393 177.584 -0.017 0.000 1.158 76 A CA 1.362 53.378 52.037 -0.035 0.000 0.761 76 A CB 0.049 19.010 19.000 -0.064 0.000 0.801 76 A HN 0.293 nan 8.150 nan 0.000 0.473 77 G N -2.453 106.354 108.800 0.012 0.000 2.205 77 G HA2 0.187 4.146 3.960 -0.001 0.000 0.180 77 G HA3 0.187 4.146 3.960 -0.001 0.000 0.180 77 G C 0.417 175.346 174.900 0.048 0.000 1.004 77 G CA 0.014 45.127 45.100 0.021 0.000 0.670 77 G HN 1.461 nan 8.290 nan 0.000 0.496 78 A N 0.534 123.388 122.820 0.057 0.000 2.511 78 A HA 0.503 4.823 4.320 -0.001 0.000 0.242 78 A C 1.110 178.810 177.584 0.193 0.000 1.069 78 A CA 1.032 53.118 52.037 0.082 0.000 0.763 78 A CB 0.257 19.240 19.000 -0.028 0.000 1.001 78 A HN 0.235 nan 8.150 nan 0.000 0.498 79 D N -0.006 120.472 120.400 0.130 0.000 2.301 79 D HA 0.096 4.736 4.640 -0.001 0.000 0.206 79 D C -0.520 175.692 176.300 -0.146 0.000 0.979 79 D CA 1.413 55.391 54.000 -0.036 0.000 0.874 79 D CB 0.184 40.904 40.800 -0.133 0.000 0.968 79 D HN 0.655 nan 8.370 nan 0.000 0.510 80 Y N -0.130 120.292 120.300 0.203 0.000 2.545 80 Y HA 0.394 4.944 4.550 -0.001 0.000 0.348 80 Y C -0.022 175.906 175.900 0.047 0.000 1.002 80 Y CA -1.333 56.879 58.100 0.187 0.000 1.039 80 Y CB 2.192 40.698 38.460 0.077 0.000 1.271 80 Y HN -0.326 nan 8.280 nan 0.000 0.467 81 V N -1.460 118.545 119.914 0.152 0.000 2.876 81 V HA 0.849 4.969 4.120 -0.001 0.000 0.312 81 V C -0.486 175.621 176.094 0.021 0.000 1.085 81 V CA -0.922 61.336 62.300 -0.071 0.000 0.945 81 V CB 1.499 33.093 31.823 -0.383 0.000 1.017 81 V HN 0.834 nan 8.190 nan 0.000 0.428 82 T N 0.838 115.386 114.554 -0.010 0.000 2.829 82 T HA 0.755 5.105 4.350 -0.001 0.000 0.282 82 T C -0.461 174.243 174.700 0.006 0.000 0.990 82 T CA -0.598 61.508 62.100 0.011 0.000 1.028 82 T CB 1.585 70.457 68.868 0.007 0.000 0.951 82 T HN 1.379 nan 8.240 nan 0.000 0.460 83 V N 3.679 123.608 119.914 0.025 0.000 2.823 83 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 83 V C -1.095 175.019 176.094 0.032 0.000 1.072 83 V CA -1.332 60.983 62.300 0.025 0.000 0.937 83 V CB 1.725 33.567 31.823 0.033 0.000 1.013 83 V HN 0.868 nan 8.190 nan 0.000 0.430 84 L N 5.194 126.435 121.223 0.030 0.000 2.367 84 L HA 0.407 4.747 4.340 -0.001 0.000 0.275 84 L C 1.670 178.558 176.870 0.030 0.000 1.129 84 L CA 1.144 56.002 54.840 0.031 0.000 0.839 84 L CB 0.853 42.927 42.059 0.024 0.000 1.133 84 L HN 0.845 nan 8.230 nan 0.000 0.453 85 G N 2.920 111.739 108.800 0.032 0.000 2.470 85 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.220 85 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.220 85 G C 1.194 176.108 174.900 0.023 0.000 1.121 85 G CA 0.985 46.102 45.100 0.029 0.000 0.766 85 G HN 0.615 nan 8.290 nan 0.000 0.553 86 V N -1.985 117.941 119.914 0.020 0.000 3.461 86 V HA 0.173 4.292 4.120 -0.001 0.000 0.267 86 V C 1.363 177.466 176.094 0.016 0.000 1.186 86 V CA 0.889 63.198 62.300 0.015 0.000 1.154 86 V CB -0.776 31.053 31.823 0.010 0.000 0.802 86 V HN 0.151 nan 8.190 nan 0.000 0.474 87 T N 0.586 115.152 114.554 0.019 0.000 2.788 87 T HA 0.137 4.486 4.350 -0.001 0.000 0.280 87 T C -0.058 174.654 174.700 0.021 0.000 0.984 87 T CA -0.280 61.832 62.100 0.020 0.000 0.972 87 T CB 0.789 69.671 68.868 0.023 0.000 1.039 87 T HN 0.598 nan 8.240 nan 0.000 0.530 88 D N 0.443 120.856 120.400 0.021 0.000 2.399 88 D HA 0.004 4.643 4.640 -0.001 0.000 0.241 88 D C 1.821 178.137 176.300 0.026 0.000 1.133 88 D CA -0.040 53.973 54.000 0.022 0.000 0.890 88 D CB 1.307 42.120 40.800 0.020 0.000 1.201 88 D HN 0.379 nan 8.370 nan 0.000 0.432 89 V N 2.209 122.138 119.914 0.025 0.000 2.469 89 V HA -0.231 3.889 4.120 -0.001 0.000 0.251 89 V C 2.306 178.420 176.094 0.033 0.000 1.064 89 V CA 0.838 63.155 62.300 0.028 0.000 1.066 89 V CB -0.615 31.223 31.823 0.025 0.000 0.667 89 V HN 0.429 nan 8.190 nan 0.000 0.461 90 L N 1.127 122.369 121.223 0.032 0.000 2.013 90 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 90 L C 2.791 179.690 176.870 0.048 0.000 1.073 90 L CA 2.668 57.530 54.840 0.037 0.000 0.753 90 L CB -1.849 40.228 42.059 0.031 0.000 0.890 90 L HN 0.436 nan 8.230 nan 0.000 0.432 91 T N -0.606 113.975 114.554 0.045 0.000 2.777 91 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 91 T C 2.054 176.788 174.700 0.057 0.000 1.040 91 T CA 1.145 63.277 62.100 0.054 0.000 1.141 91 T CB -0.161 68.733 68.868 0.044 0.000 0.868 91 T HN 0.184 nan 8.240 nan 0.000 0.444 92 I N 1.124 121.723 120.570 0.049 0.000 2.208 92 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 92 I C 2.778 178.930 176.117 0.058 0.000 1.097 92 I CA 1.415 62.745 61.300 0.050 0.000 1.363 92 I CB -0.375 37.651 38.000 0.043 0.000 1.051 92 I HN 0.320 nan 8.210 nan 0.000 0.413 93 Q N -0.134 119.700 119.800 0.057 0.000 2.167 93 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 93 Q C 2.414 178.466 176.000 0.086 0.000 0.970 93 Q CA 1.524 57.364 55.803 0.062 0.000 0.855 93 Q CB -0.067 28.702 28.738 0.052 0.000 0.911 93 Q HN 0.420 nan 8.270 nan 0.000 0.438 94 S N 0.242 116.003 115.700 0.101 0.000 2.368 94 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 94 S C 2.133 176.820 174.600 0.145 0.000 1.029 94 S CA 0.916 59.212 58.200 0.160 0.000 0.988 94 S CB -0.248 63.050 63.200 0.164 0.000 0.838 94 S HN 0.463 nan 8.310 nan 0.000 0.462 95 C N 1.506 120.862 119.300 0.093 0.000 2.413 95 C HA -0.032 4.428 4.460 -0.001 0.000 0.276 95 C C 2.426 177.470 174.990 0.089 0.000 1.236 95 C CA 0.403 59.463 59.018 0.070 0.000 1.735 95 C CB -1.388 26.390 27.740 0.063 0.000 2.031 95 C HN 0.554 nan 8.230 nan 0.000 0.474 96 I N 0.407 121.026 120.570 0.082 0.000 2.286 96 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 96 I C 2.795 178.939 176.117 0.045 0.000 1.115 96 I CA 1.229 62.569 61.300 0.066 0.000 1.392 96 I CB -0.487 37.546 38.000 0.055 0.000 1.065 96 I HN 0.223 nan 8.210 nan 0.000 0.418 97 R N 1.538 122.083 120.500 0.075 0.000 2.081 97 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 97 R C 2.241 178.575 176.300 0.056 0.000 1.131 97 R CA 1.863 58.022 56.100 0.098 0.000 0.960 97 R CB -0.817 29.596 30.300 0.188 0.000 0.856 97 R HN 0.366 nan 8.270 nan 0.000 0.436 98 A N -0.056 122.719 122.820 -0.075 0.000 1.933 98 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 98 A C 2.325 179.819 177.584 -0.151 0.000 1.175 98 A CA 1.792 53.648 52.037 -0.301 0.000 0.628 98 A CB -0.950 17.718 19.000 -0.554 0.000 0.814 98 A HN 0.445 nan 8.150 nan 0.000 0.444 99 A N -0.167 122.594 122.820 -0.099 0.000 1.877 99 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 99 A C 2.093 179.468 177.584 -0.347 0.000 1.186 99 A CA 1.751 53.539 52.037 -0.414 0.000 0.620 99 A CB -0.350 18.564 19.000 -0.143 0.000 0.822 99 A HN 0.354 nan 8.150 nan 0.000 0.443 100 K N 0.203 120.506 120.400 -0.162 0.000 2.063 100 K HA -0.165 4.155 4.320 -0.001 0.000 0.208 100 K C 1.744 178.272 176.600 -0.121 0.000 1.048 100 K CA 1.719 57.935 56.287 -0.117 0.000 0.928 100 K CB -0.569 31.902 32.500 -0.048 0.000 0.713 100 K HN 0.719 nan 8.250 nan 0.000 0.442 101 E N 0.443 120.586 120.200 -0.095 0.000 2.118 101 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 101 E C 1.680 178.205 176.600 -0.126 0.000 0.992 101 E CA 1.294 57.653 56.400 -0.068 0.000 0.804 101 E CB -0.073 29.627 29.700 -0.001 0.000 0.741 101 E HN 0.322 nan 8.360 nan 0.000 0.458 102 A N 0.061 122.737 122.820 -0.240 0.000 2.238 102 A HA 0.314 4.634 4.320 -0.001 0.000 0.210 102 A C 1.690 179.098 177.584 -0.295 0.000 1.179 102 A CA 0.603 52.463 52.037 -0.296 0.000 0.827 102 A CB -0.116 18.582 19.000 -0.502 0.000 0.856 102 A HN 0.296 nan 8.150 nan 0.000 0.488 103 G N -0.193 108.448 108.800 -0.264 0.000 2.198 103 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 103 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 103 G C 0.307 175.035 174.900 -0.287 0.000 1.025 103 G CA 1.106 46.075 45.100 -0.218 0.000 0.769 103 G HN 0.624 nan 8.290 nan 0.000 0.507 104 K N -1.438 118.690 120.400 -0.453 0.000 2.359 104 K HA 0.742 5.062 4.320 -0.001 0.000 0.261 104 K C -0.063 176.304 176.600 -0.389 0.000 1.050 104 K CA -0.855 55.123 56.287 -0.516 0.000 1.053 104 K CB 0.727 32.733 32.500 -0.824 0.000 1.492 104 K HN 0.131 nan 8.250 nan 0.000 0.640 105 Q N 0.767 120.404 119.800 -0.272 0.000 2.315 105 Q HA 0.341 4.680 4.340 -0.001 0.000 0.273 105 Q C -1.921 174.216 176.000 0.227 0.000 1.053 105 Q CA -0.574 55.206 55.803 -0.038 0.000 0.817 105 Q CB 2.171 30.862 28.738 -0.078 0.000 1.326 105 Q HN 0.310 nan 8.270 nan 0.000 0.423 106 V N 3.869 123.905 119.914 0.204 0.000 2.481 106 V HA 0.566 4.686 4.120 -0.001 0.000 0.286 106 V C -0.584 175.615 176.094 0.174 0.000 1.042 106 V CA -0.612 61.814 62.300 0.211 0.000 0.928 106 V CB 1.752 33.666 31.823 0.152 0.000 0.986 106 V HN 0.689 nan 8.190 nan 0.000 0.462 107 V N 5.689 125.693 119.914 0.151 0.000 2.384 107 V HA 0.344 4.464 4.120 -0.001 0.000 0.287 107 V C -0.120 176.009 176.094 0.058 0.000 1.020 107 V CA -0.625 61.731 62.300 0.092 0.000 0.850 107 V CB 1.886 33.739 31.823 0.049 0.000 0.987 107 V HN 0.606 nan 8.190 nan 0.000 0.436 108 V N 4.123 124.067 119.914 0.050 0.000 2.389 108 V HA 0.214 4.333 4.120 -0.001 0.000 0.264 108 V C 0.230 176.348 176.094 0.039 0.000 1.049 108 V CA -0.347 61.979 62.300 0.043 0.000 0.932 108 V CB 1.184 33.032 31.823 0.042 0.000 1.011 108 V HN 0.861 nan 8.190 nan 0.000 0.475 109 D N 5.811 126.238 120.400 0.045 0.000 2.325 109 D HA 0.175 4.815 4.640 -0.001 0.000 0.251 109 D C 0.608 176.949 176.300 0.069 0.000 1.196 109 D CA -0.401 53.639 54.000 0.066 0.000 0.866 109 D CB 1.313 42.171 40.800 0.096 0.000 1.101 109 D HN 0.319 nan 8.370 nan 0.000 0.476 110 M N 4.474 124.116 119.600 0.071 0.000 2.530 110 M HA 0.152 4.631 4.480 -0.001 0.000 0.231 110 M C 0.790 177.117 176.300 0.045 0.000 1.180 110 M CA -0.449 54.882 55.300 0.052 0.000 0.985 110 M CB -0.863 31.764 32.600 0.046 0.000 1.623 110 M HN 0.459 nan 8.290 nan 0.000 0.475 111 I N 0.357 120.956 120.570 0.049 0.000 2.752 111 I HA -0.172 3.998 4.170 -0.001 0.000 0.289 111 I C 0.592 176.696 176.117 -0.023 0.000 1.197 111 I CA 0.648 61.936 61.300 -0.020 0.000 1.432 111 I CB 0.470 38.401 38.000 -0.115 0.000 1.359 111 I HN 0.582 nan 8.210 nan 0.000 0.571 112 C N 3.752 123.033 119.300 -0.031 0.000 4.400 112 C HA -0.162 4.298 4.460 -0.001 0.000 0.275 112 C C 0.573 175.560 174.990 -0.006 0.000 1.391 112 C CA 0.075 59.080 59.018 -0.022 0.000 1.816 112 C CB -3.407 24.317 27.740 -0.027 0.000 1.404 112 C HN 0.617 nan 8.230 nan 0.000 0.754 113 V N 1.821 121.737 119.914 0.003 0.000 2.479 113 V HA 0.088 4.207 4.120 -0.001 0.000 0.281 113 V C 1.367 177.465 176.094 0.007 0.000 1.031 113 V CA 0.840 63.145 62.300 0.008 0.000 1.038 113 V CB 1.044 32.876 31.823 0.015 0.000 0.981 113 V HN 0.344 nan 8.190 nan 0.000 0.478 114 D N 2.424 122.828 120.400 0.006 0.000 2.120 114 D HA -0.044 4.595 4.640 -0.001 0.000 0.202 114 D C 0.824 177.128 176.300 0.007 0.000 0.972 114 D CA 1.194 55.197 54.000 0.005 0.000 0.837 114 D CB 0.227 41.029 40.800 0.004 0.000 0.989 114 D HN 0.614 nan 8.370 nan 0.000 0.469 115 D N 0.607 121.012 120.400 0.008 0.000 2.485 115 D HA 0.042 4.682 4.640 -0.001 0.000 0.256 115 D C 1.126 177.433 176.300 0.012 0.000 1.141 115 D CA -0.421 53.585 54.000 0.009 0.000 0.942 115 D CB 0.660 41.465 40.800 0.008 0.000 1.003 115 D HN -0.174 nan 8.370 nan 0.000 0.507 116 L N 5.321 126.552 121.223 0.013 0.000 1.989 116 L HA 0.004 4.343 4.340 -0.001 0.000 0.211 116 L C -0.946 175.933 176.870 0.016 0.000 1.071 116 L CA 2.086 56.936 54.840 0.016 0.000 0.749 116 L CB -1.146 40.924 42.059 0.018 0.000 0.890 116 L HN 0.294 nan 8.230 nan 0.000 0.431 117 P HA -0.142 nan 4.420 nan 0.000 0.215 117 P C 1.570 178.878 177.300 0.013 0.000 1.157 117 P CA 2.081 65.189 63.100 0.013 0.000 0.868 117 P CB -0.205 31.501 31.700 0.011 0.000 0.788 118 A N -0.492 122.335 122.820 0.012 0.000 1.902 118 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 118 A C 2.414 180.006 177.584 0.013 0.000 1.181 118 A CA 1.934 53.978 52.037 0.012 0.000 0.623 118 A CB -1.089 17.918 19.000 0.010 0.000 0.818 118 A HN -0.019 nan 8.150 nan 0.000 0.443 119 R N -0.318 120.190 120.500 0.014 0.000 2.075 119 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 119 R C 1.888 178.199 176.300 0.018 0.000 1.126 119 R CA 1.728 57.838 56.100 0.016 0.000 0.963 119 R CB -0.994 29.317 30.300 0.017 0.000 0.858 119 R HN 0.273 nan 8.270 nan 0.000 0.435 120 V N 1.002 120.927 119.914 0.019 0.000 2.343 120 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 120 V C 2.301 178.406 176.094 0.018 0.000 1.051 120 V CA 2.218 64.530 62.300 0.020 0.000 1.036 120 V CB -0.463 31.371 31.823 0.020 0.000 0.654 120 V HN 0.342 nan 8.190 nan 0.000 0.451 121 R N -0.370 120.140 120.500 0.016 0.000 2.073 121 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 121 R C 2.359 178.668 176.300 0.016 0.000 1.134 121 R CA 1.723 57.832 56.100 0.015 0.000 0.952 121 R CB -0.564 29.744 30.300 0.013 0.000 0.850 121 R HN 0.429 nan 8.270 nan 0.000 0.433 122 L N 1.002 122.234 121.223 0.016 0.000 2.017 122 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 122 L C 2.144 179.025 176.870 0.019 0.000 1.073 122 L CA 1.376 56.226 54.840 0.016 0.000 0.745 122 L CB -0.098 41.970 42.059 0.016 0.000 0.894 122 L HN 0.196 nan 8.230 nan 0.000 0.432 123 L N -0.795 120.440 121.223 0.021 0.000 2.109 123 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 123 L C 2.519 179.403 176.870 0.024 0.000 1.086 123 L CA 1.141 55.995 54.840 0.024 0.000 0.760 123 L CB -0.587 41.488 42.059 0.026 0.000 0.910 123 L HN 0.300 nan 8.230 nan 0.000 0.437 124 E N 0.502 120.716 120.200 0.022 0.000 2.077 124 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 124 E C 1.945 178.557 176.600 0.020 0.000 0.989 124 E CA 1.533 57.946 56.400 0.022 0.000 0.800 124 E CB -0.031 29.681 29.700 0.020 0.000 0.746 124 E HN 0.627 nan 8.360 nan 0.000 0.452 125 E N 0.471 120.682 120.200 0.018 0.000 2.347 125 E HA -0.048 4.302 4.350 -0.001 0.000 0.196 125 E C 1.656 178.267 176.600 0.018 0.000 1.008 125 E CA 0.791 57.201 56.400 0.017 0.000 0.852 125 E CB 0.061 29.770 29.700 0.015 0.000 0.783 125 E HN 0.117 nan 8.360 nan 0.000 0.505 126 A N 0.837 123.669 122.820 0.020 0.000 2.178 126 A HA 0.409 4.728 4.320 -0.001 0.000 0.211 126 A C 1.853 179.452 177.584 0.025 0.000 1.157 126 A CA 0.622 52.672 52.037 0.023 0.000 0.780 126 A CB 0.016 19.031 19.000 0.024 0.000 0.828 126 A HN 0.512 nan 8.150 nan 0.000 0.476 127 G N -2.213 106.602 108.800 0.024 0.000 2.229 127 G HA2 0.193 4.152 3.960 -0.001 0.000 0.189 127 G HA3 0.193 4.152 3.960 -0.001 0.000 0.189 127 G C 0.397 175.314 174.900 0.029 0.000 1.000 127 G CA -0.036 45.079 45.100 0.025 0.000 0.663 127 G HN 1.422 nan 8.290 nan 0.000 0.493 128 A N 0.451 123.290 122.820 0.032 0.000 2.520 128 A HA 0.526 4.845 4.320 -0.001 0.000 0.245 128 A C 0.986 178.591 177.584 0.035 0.000 1.072 128 A CA 1.147 53.206 52.037 0.037 0.000 0.761 128 A CB 0.367 19.389 19.000 0.037 0.000 1.004 128 A HN 0.177 nan 8.150 nan 0.000 0.499 129 D N 0.960 121.385 120.400 0.041 0.000 2.454 129 D HA 0.174 4.813 4.640 -0.001 0.000 0.219 129 D C -0.070 176.258 176.300 0.047 0.000 1.081 129 D CA 0.650 54.674 54.000 0.040 0.000 0.867 129 D CB 0.249 41.073 40.800 0.040 0.000 1.054 129 D HN 0.613 nan 8.370 nan 0.000 0.500 130 M N 1.237 120.870 119.600 0.054 0.000 2.277 130 M HA 0.350 4.829 4.480 -0.001 0.000 0.282 130 M C -2.174 174.151 176.300 0.042 0.000 1.074 130 M CA -0.465 54.867 55.300 0.054 0.000 0.954 130 M CB 1.917 34.567 32.600 0.083 0.000 1.672 130 M HN -0.281 nan 8.290 nan 0.000 0.471 131 L N 3.878 125.117 121.223 0.028 0.000 2.381 131 L HA 0.970 5.310 4.340 -0.001 0.000 0.268 131 L C -0.622 176.253 176.870 0.009 0.000 0.997 131 L CA -0.935 53.919 54.840 0.024 0.000 0.818 131 L CB 2.129 44.204 42.059 0.027 0.000 1.310 131 L HN 0.786 nan 8.230 nan 0.000 0.416 132 A N 2.195 125.019 122.820 0.008 0.000 2.304 132 A HA 0.648 4.967 4.320 -0.001 0.000 0.314 132 A C -0.453 177.147 177.584 0.027 0.000 1.187 132 A CA -0.619 51.412 52.037 -0.010 0.000 0.810 132 A CB 1.496 20.465 19.000 -0.051 0.000 1.183 132 A HN 0.589 nan 8.150 nan 0.000 0.487 133 V N 1.815 121.747 119.914 0.031 0.000 2.614 133 V HA 0.537 4.657 4.120 -0.001 0.000 0.291 133 V C -0.223 175.937 176.094 0.111 0.000 1.049 133 V CA 0.158 62.498 62.300 0.066 0.000 1.038 133 V CB 0.609 32.469 31.823 0.061 0.000 0.980 133 V HN 0.944 nan 8.190 nan 0.000 0.481 134 H N 2.818 121.883 119.070 -0.008 0.000 3.224 134 H HA 0.378 4.934 4.556 -0.001 0.000 0.331 134 H C -0.995 174.328 175.328 -0.009 0.000 1.002 134 H CA -0.576 55.461 56.048 -0.019 0.000 1.473 134 H CB 1.554 31.304 29.762 -0.021 0.000 1.830 134 H HN 0.815 nan 8.280 nan 0.000 0.485 135 T N 3.879 118.493 114.554 0.101 0.000 2.728 135 T HA 0.230 4.579 4.350 -0.001 0.000 0.296 135 T C 0.914 175.515 174.700 -0.166 0.000 0.940 135 T CA -0.218 61.855 62.100 -0.044 0.000 1.013 135 T CB 0.981 69.862 68.868 0.021 0.000 0.912 135 T HN 0.682 nan 8.240 nan 0.000 0.484 136 G N 2.034 110.628 108.800 -0.343 0.000 2.667 136 G HA2 0.235 4.194 3.960 -0.001 0.000 0.250 136 G HA3 0.235 4.194 3.960 -0.001 0.000 0.250 136 G C 1.349 176.182 174.900 -0.112 0.000 1.212 136 G CA -0.114 44.770 45.100 -0.360 0.000 0.874 136 G HN 0.749 nan 8.290 nan 0.000 0.561 137 T N -1.691 112.834 114.554 -0.048 0.000 2.788 137 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 137 T C 1.507 176.197 174.700 -0.017 0.000 1.044 137 T CA 1.817 63.914 62.100 -0.004 0.000 1.139 137 T CB -0.171 68.709 68.868 0.020 0.000 0.867 137 T HN 0.368 nan 8.240 nan 0.000 0.454 138 D N 1.545 121.926 120.400 -0.032 0.000 2.117 138 D HA -0.072 4.567 4.640 -0.001 0.000 0.197 138 D C 2.444 178.728 176.300 -0.028 0.000 0.987 138 D CA 1.114 55.097 54.000 -0.027 0.000 0.829 138 D CB -0.358 40.424 40.800 -0.030 0.000 0.961 138 D HN 0.569 nan 8.370 nan 0.000 0.460 139 Q N 0.252 120.028 119.800 -0.041 0.000 2.079 139 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 139 Q C 2.250 178.240 176.000 -0.017 0.000 0.974 139 Q CA 0.961 56.744 55.803 -0.033 0.000 0.840 139 Q CB -0.089 28.620 28.738 -0.047 0.000 0.898 139 Q HN 0.414 nan 8.270 nan 0.000 0.430 140 Q N 0.202 119.994 119.800 -0.014 0.000 2.135 140 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 140 Q C 2.092 178.092 176.000 0.000 0.000 0.981 140 Q CA 1.313 57.117 55.803 0.001 0.000 0.856 140 Q CB -0.255 28.489 28.738 0.009 0.000 0.902 140 Q HN 0.378 nan 8.270 nan 0.000 0.425 141 A N 0.963 123.779 122.820 -0.006 0.000 2.024 141 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 141 A C 2.039 179.619 177.584 -0.007 0.000 1.164 141 A CA 1.470 53.502 52.037 -0.008 0.000 0.643 141 A CB -0.427 18.566 19.000 -0.011 0.000 0.806 141 A HN 0.363 nan 8.150 nan 0.000 0.451 142 A N -1.894 120.922 122.820 -0.007 0.000 2.337 142 A HA 0.454 4.774 4.320 -0.001 0.000 0.227 142 A C 1.569 179.152 177.584 -0.001 0.000 1.259 142 A CA 0.975 53.008 52.037 -0.005 0.000 0.870 142 A CB -0.886 18.109 19.000 -0.008 0.000 0.927 142 A HN 1.822 nan 8.150 nan 0.000 0.497 143 G N -0.432 108.369 108.800 0.002 0.000 2.141 143 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 143 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 143 G C 0.232 175.140 174.900 0.013 0.000 0.982 143 G CA 0.140 45.245 45.100 0.008 0.000 0.662 143 G HN 0.637 nan 8.290 nan 0.000 0.527 144 R N 0.390 120.898 120.500 0.012 0.000 2.500 144 R HA 0.630 4.969 4.340 -0.001 0.000 0.277 144 R C 0.478 176.798 176.300 0.034 0.000 1.026 144 R CA -0.083 56.028 56.100 0.018 0.000 1.058 144 R CB 0.897 31.202 30.300 0.008 0.000 1.078 144 R HN 0.509 nan 8.270 nan 0.000 0.509 145 K N 0.747 121.178 120.400 0.052 0.000 2.443 145 K HA 0.435 4.755 4.320 -0.001 0.000 0.251 145 K C -2.503 174.163 176.600 0.111 0.000 0.972 145 K CA -1.961 54.381 56.287 0.092 0.000 0.833 145 K CB 2.224 34.798 32.500 0.123 0.000 1.317 145 K HN 0.146 nan 8.250 nan 0.000 0.441 146 P HA 0.091 nan 4.420 nan 0.000 0.240 146 P C 1.184 178.614 177.300 0.216 0.000 1.190 146 P CA 0.172 63.367 63.100 0.159 0.000 0.781 146 P CB 0.112 31.885 31.700 0.122 0.000 0.931 147 I N 0.310 121.042 120.570 0.269 0.000 2.208 147 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 147 I C 2.005 178.147 176.117 0.042 0.000 1.097 147 I CA 1.711 63.086 61.300 0.124 0.000 1.363 147 I CB -0.146 37.749 38.000 -0.175 0.000 1.051 147 I HN -0.126 nan 8.210 nan 0.000 0.413 148 D N 0.735 121.157 120.400 0.036 0.000 2.117 148 D HA -0.219 4.420 4.640 -0.001 0.000 0.197 148 D C 1.754 178.072 176.300 0.029 0.000 0.987 148 D CA 1.414 55.425 54.000 0.018 0.000 0.829 148 D CB -0.148 40.661 40.800 0.015 0.000 0.961 148 D HN 0.335 nan 8.370 nan 0.000 0.460 149 D N -0.284 120.144 120.400 0.047 0.000 2.144 149 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 149 D C 2.047 178.378 176.300 0.051 0.000 0.978 149 D CA 0.268 54.295 54.000 0.046 0.000 0.833 149 D CB -0.278 40.553 40.800 0.051 0.000 0.961 149 D HN 0.218 nan 8.370 nan 0.000 0.470 150 L N 0.726 121.993 121.223 0.074 0.000 2.093 150 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 150 L C 2.038 178.932 176.870 0.041 0.000 1.085 150 L CA 1.230 56.114 54.840 0.074 0.000 0.755 150 L CB -0.423 41.716 42.059 0.133 0.000 0.904 150 L HN -0.009 nan 8.230 nan 0.000 0.435 151 I N -1.087 119.497 120.570 0.023 0.000 2.163 151 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 151 I C 2.216 178.339 176.117 0.011 0.000 1.085 151 I CA 1.808 63.111 61.300 0.006 0.000 1.347 151 I CB -0.767 37.228 38.000 -0.008 0.000 1.044 151 I HN 0.260 nan 8.210 nan 0.000 0.408 152 T N 0.649 115.212 114.554 0.015 0.000 2.708 152 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 152 T C 1.822 176.533 174.700 0.017 0.000 1.037 152 T CA 1.748 63.857 62.100 0.014 0.000 1.146 152 T CB -0.272 68.606 68.868 0.016 0.000 0.865 152 T HN 0.235 nan 8.240 nan 0.000 0.435 153 M N 1.221 120.834 119.600 0.023 0.000 2.082 153 M HA -0.025 4.454 4.480 -0.001 0.000 0.258 153 M C 1.870 178.182 176.300 0.021 0.000 1.069 153 M CA 1.660 56.974 55.300 0.024 0.000 1.102 153 M CB -0.820 31.798 32.600 0.030 0.000 1.336 153 M HN 0.190 nan 8.290 nan 0.000 0.404 154 L N -0.707 120.529 121.223 0.020 0.000 2.201 154 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 154 L C 2.187 179.066 176.870 0.014 0.000 1.105 154 L CA 1.196 56.046 54.840 0.017 0.000 0.775 154 L CB -0.667 41.401 42.059 0.015 0.000 0.913 154 L HN 0.350 nan 8.230 nan 0.000 0.440 155 K N -0.769 119.638 120.400 0.012 0.000 2.167 155 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 155 K C 1.920 178.527 176.600 0.011 0.000 1.052 155 K CA 0.740 57.033 56.287 0.010 0.000 0.956 155 K CB 0.166 32.671 32.500 0.008 0.000 0.735 155 K HN 0.106 nan 8.250 nan 0.000 0.451 156 V N 1.654 121.576 119.914 0.013 0.000 2.685 156 V HA -0.049 4.071 4.120 -0.001 0.000 0.244 156 V C 0.685 176.788 176.094 0.015 0.000 1.054 156 V CA 0.216 62.524 62.300 0.013 0.000 1.076 156 V CB -0.330 31.502 31.823 0.014 0.000 0.725 156 V HN 0.328 nan 8.190 nan 0.000 0.467 157 R N 1.266 121.776 120.500 0.016 0.000 2.640 157 R HA 0.106 4.445 4.340 -0.001 0.000 0.270 157 R C 0.803 177.113 176.300 0.016 0.000 1.024 157 R CA 0.630 56.740 56.100 0.017 0.000 1.085 157 R CB 0.147 30.459 30.300 0.019 0.000 0.963 157 R HN 0.198 nan 8.270 nan 0.000 0.426 158 R N 1.743 122.253 120.500 0.016 0.000 2.087 158 R HA 0.157 4.497 4.340 -0.001 0.000 0.213 158 R C 1.095 177.405 176.300 0.016 0.000 1.137 158 R CA 0.801 56.911 56.100 0.015 0.000 1.022 158 R CB 0.124 30.433 30.300 0.014 0.000 0.920 158 R HN 0.604 nan 8.270 nan 0.000 0.451 159 K N -0.454 119.957 120.400 0.018 0.000 2.511 159 K HA 0.303 4.622 4.320 -0.001 0.000 0.206 159 K C 0.007 176.620 176.600 0.022 0.000 1.333 159 K CA 0.015 56.313 56.287 0.019 0.000 0.957 159 K CB 1.319 33.830 32.500 0.018 0.000 1.172 159 K HN 0.021 nan 8.250 nan 0.000 0.547 160 A N 2.619 125.452 122.820 0.023 0.000 2.565 160 A HA -0.035 4.284 4.320 -0.001 0.000 0.237 160 A C 0.109 177.709 177.584 0.026 0.000 1.053 160 A CA 0.260 52.313 52.037 0.026 0.000 0.755 160 A CB -0.073 18.943 19.000 0.026 0.000 0.980 160 A HN 0.291 nan 8.150 nan 0.000 0.506 161 R N 1.551 122.070 120.500 0.031 0.000 2.643 161 R HA 0.316 4.656 4.340 -0.001 0.000 0.270 161 R C -0.717 175.595 176.300 0.021 0.000 1.061 161 R CA -0.055 56.062 56.100 0.029 0.000 1.107 161 R CB 0.202 30.526 30.300 0.041 0.000 0.999 161 R HN 0.600 nan 8.270 nan 0.000 0.460 162 I N 2.649 123.226 120.570 0.012 0.000 2.498 162 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 162 I C -0.156 175.953 176.117 -0.013 0.000 1.032 162 I CA -0.660 60.643 61.300 0.005 0.000 1.073 162 I CB 1.376 39.384 38.000 0.014 0.000 1.251 162 I HN 0.727 nan 8.210 nan 0.000 0.426 163 A N 5.435 128.238 122.820 -0.029 0.000 2.354 163 A HA 0.873 5.193 4.320 -0.001 0.000 0.321 163 A C -1.146 176.404 177.584 -0.057 0.000 1.125 163 A CA -0.704 51.297 52.037 -0.062 0.000 0.799 163 A CB 2.262 21.200 19.000 -0.103 0.000 1.293 163 A HN 0.518 nan 8.150 nan 0.000 0.452 164 V N 0.073 119.934 119.914 -0.088 0.000 2.733 164 V HA 0.806 4.926 4.120 -0.001 0.000 0.306 164 V C -0.569 175.414 176.094 -0.185 0.000 1.084 164 V CA 0.313 62.554 62.300 -0.098 0.000 0.905 164 V CB 1.563 33.355 31.823 -0.051 0.000 1.010 164 V HN 1.943 nan 8.190 nan 0.000 0.424 165 A N 4.020 126.737 122.820 -0.172 0.000 2.515 165 A HA 0.980 5.299 4.320 -0.001 0.000 0.298 165 A C 0.031 177.600 177.584 -0.024 0.000 1.059 165 A CA -0.153 51.764 52.037 -0.200 0.000 0.698 165 A CB 2.125 20.866 19.000 -0.432 0.000 1.289 165 A HN 2.300 nan 8.150 nan 0.000 0.404 166 G N 0.133 108.908 108.800 -0.043 0.000 3.487 166 G HA2 0.518 4.477 3.960 -0.001 0.000 0.235 166 G HA3 0.518 4.477 3.960 -0.001 0.000 0.235 166 G C 0.844 175.731 174.900 -0.022 0.000 3.868 166 G CA 0.859 45.979 45.100 0.033 0.000 0.522 166 G HN 2.535 nan 8.290 nan 0.000 0.295 167 G N -0.076 108.713 108.800 -0.018 0.000 2.179 167 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.257 167 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.257 167 G C 0.595 175.474 174.900 -0.036 0.000 1.010 167 G CA 0.398 45.492 45.100 -0.011 0.000 0.736 167 G HN 1.174 nan 8.290 nan 0.000 0.513 168 I N 1.436 121.939 120.570 -0.110 0.000 2.648 168 I HA 0.378 4.547 4.170 -0.001 0.000 0.284 168 I C 1.140 177.227 176.117 -0.050 0.000 1.153 168 I CA 0.941 62.160 61.300 -0.134 0.000 1.426 168 I CB 0.950 38.765 38.000 -0.309 0.000 1.381 168 I HN 0.460 nan 8.210 nan 0.000 0.571 169 S N 2.251 117.950 115.700 -0.003 0.000 2.806 169 S HA 0.308 4.777 4.470 -0.001 0.000 0.306 169 S C 0.775 175.391 174.600 0.027 0.000 1.167 169 S CA -0.079 58.129 58.200 0.014 0.000 0.847 169 S CB 1.361 64.577 63.200 0.026 0.000 1.216 169 S HN 0.647 nan 8.310 nan 0.000 0.532 170 S N 0.071 115.787 115.700 0.027 0.000 2.419 170 S HA -0.142 4.327 4.470 -0.001 0.000 0.233 170 S C 1.465 176.088 174.600 0.038 0.000 1.016 170 S CA 0.870 59.088 58.200 0.030 0.000 0.974 170 S CB -0.660 62.555 63.200 0.025 0.000 0.786 170 S HN 0.629 nan 8.310 nan 0.000 0.492 171 Q N 1.161 120.985 119.800 0.040 0.000 2.230 171 Q HA -0.002 4.337 4.340 -0.001 0.000 0.202 171 Q C 1.960 177.993 176.000 0.055 0.000 0.963 171 Q CA 1.801 57.629 55.803 0.041 0.000 0.866 171 Q CB -0.304 28.456 28.738 0.036 0.000 0.931 171 Q HN 0.949 nan 8.270 nan 0.000 0.452 172 T N -4.312 110.291 114.554 0.081 0.000 3.004 172 T HA 0.134 4.483 4.350 -0.001 0.000 0.266 172 T C 1.553 176.373 174.700 0.201 0.000 0.986 172 T CA 0.326 62.505 62.100 0.131 0.000 0.902 172 T CB -0.024 68.961 68.868 0.195 0.000 1.118 172 T HN -0.028 nan 8.240 nan 0.000 0.522 173 V N 1.909 121.906 119.914 0.138 0.000 2.469 173 V HA -0.125 3.994 4.120 -0.001 0.000 0.251 173 V C 2.511 178.670 176.094 0.108 0.000 1.064 173 V CA 2.333 64.715 62.300 0.135 0.000 1.066 173 V CB -0.578 31.276 31.823 0.052 0.000 0.667 173 V HN 0.565 nan 8.190 nan 0.000 0.461 174 K N -0.502 119.931 120.400 0.055 0.000 2.057 174 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 174 K C 1.817 178.369 176.600 -0.080 0.000 1.049 174 K CA 1.947 58.225 56.287 -0.013 0.000 0.931 174 K CB -0.307 32.219 32.500 0.043 0.000 0.714 174 K HN 0.553 nan 8.250 nan 0.000 0.440 175 D N -0.119 120.243 120.400 -0.063 0.000 2.133 175 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 175 D C 1.748 177.879 176.300 -0.283 0.000 0.997 175 D CA 1.498 55.378 54.000 -0.200 0.000 0.840 175 D CB -0.359 40.258 40.800 -0.305 0.000 0.947 175 D HN 0.358 nan 8.370 nan 0.000 0.452 176 Y N 0.828 121.076 120.300 -0.087 0.000 2.269 176 Y HA 0.100 4.650 4.550 -0.001 0.000 0.294 176 Y C 2.510 178.329 175.900 -0.134 0.000 1.120 176 Y CA 0.738 58.786 58.100 -0.086 0.000 1.159 176 Y CB -0.509 37.914 38.460 -0.063 0.000 1.024 176 Y HN -0.088 nan 8.280 nan 0.000 0.532 177 A N 0.323 123.109 122.820 -0.057 0.000 1.908 177 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 177 A C 2.157 179.527 177.584 -0.356 0.000 1.181 177 A CA 1.527 53.423 52.037 -0.234 0.000 0.627 177 A CB -1.165 17.599 19.000 -0.393 0.000 0.818 177 A HN 0.492 nan 8.150 nan 0.000 0.445 178 L N -0.728 120.252 121.223 -0.405 0.000 2.187 178 L HA -0.174 4.165 4.340 -0.001 0.000 0.213 178 L C 2.233 179.043 176.870 -0.099 0.000 1.100 178 L CA 0.854 55.548 54.840 -0.244 0.000 0.765 178 L CB -0.347 41.627 42.059 -0.141 0.000 0.904 178 L HN 0.395 nan 8.230 nan 0.000 0.437 179 L N -0.788 120.383 121.223 -0.087 0.000 2.418 179 L HA 0.105 4.444 4.340 -0.001 0.000 0.218 179 L C 1.257 178.120 176.870 -0.013 0.000 1.125 179 L CA 0.534 55.350 54.840 -0.040 0.000 0.835 179 L CB -0.422 41.616 42.059 -0.035 0.000 0.953 179 L HN 0.438 nan 8.230 nan 0.000 0.454 180 G N 0.752 109.541 108.800 -0.019 0.000 2.303 180 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.260 180 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.260 180 G C -2.262 172.646 174.900 0.013 0.000 1.106 180 G CA -0.633 44.469 45.100 0.004 0.000 0.900 180 G HN 0.188 nan 8.290 nan 0.000 0.495 181 P HA 0.311 nan 4.420 nan 0.000 0.272 181 P C 0.555 177.860 177.300 0.007 0.000 1.240 181 P CA -0.395 62.713 63.100 0.014 0.000 0.791 181 P CB 0.820 32.531 31.700 0.017 0.000 0.978 182 D N -0.856 119.546 120.400 0.003 0.000 2.240 182 D HA 0.043 4.682 4.640 -0.001 0.000 0.206 182 D C 0.098 176.389 176.300 -0.016 0.000 0.963 182 D CA 1.167 55.168 54.000 0.002 0.000 0.863 182 D CB 0.416 41.221 40.800 0.009 0.000 0.973 182 D HN 0.060 nan 8.370 nan 0.000 0.501 183 V N 1.572 121.464 119.914 -0.037 0.000 2.686 183 V HA 0.245 4.364 4.120 -0.001 0.000 0.306 183 V C -0.218 175.830 176.094 -0.076 0.000 1.065 183 V CA -0.800 61.461 62.300 -0.066 0.000 0.894 183 V CB 2.822 34.579 31.823 -0.110 0.000 1.004 183 V HN -0.257 nan 8.190 nan 0.000 0.424 184 V N 6.067 125.934 119.914 -0.079 0.000 2.370 184 V HA 0.511 4.631 4.120 -0.001 0.000 0.283 184 V C -0.160 175.861 176.094 -0.121 0.000 1.023 184 V CA -0.356 61.883 62.300 -0.102 0.000 0.857 184 V CB 1.615 33.390 31.823 -0.079 0.000 0.985 184 V HN 0.679 nan 8.190 nan 0.000 0.443 185 I N 5.395 125.871 120.570 -0.157 0.000 2.336 185 I HA 0.548 4.718 4.170 -0.001 0.000 0.292 185 I C -0.507 175.523 176.117 -0.144 0.000 0.991 185 I CA -0.500 60.706 61.300 -0.157 0.000 1.227 185 I CB 1.768 39.645 38.000 -0.204 0.000 1.366 185 I HN 0.273 nan 8.210 nan 0.000 0.466 186 V N 5.044 124.896 119.914 -0.103 0.000 2.789 186 V HA 0.699 4.819 4.120 -0.001 0.000 0.311 186 V C 0.385 176.445 176.094 -0.057 0.000 1.073 186 V CA -0.242 62.011 62.300 -0.077 0.000 0.921 186 V CB 1.661 33.452 31.823 -0.054 0.000 1.009 186 V HN 0.966 nan 8.190 nan 0.000 0.426 187 G N 1.041 109.812 108.800 -0.049 0.000 2.474 187 G HA2 0.080 4.039 3.960 -0.001 0.000 0.182 187 G HA3 0.080 4.039 3.960 -0.001 0.000 0.182 187 G C 1.334 176.195 174.900 -0.065 0.000 1.702 187 G CA 0.997 46.063 45.100 -0.057 0.000 0.708 187 G HN 0.628 nan 8.290 nan 0.000 0.753 188 S N 0.897 116.578 115.700 -0.031 0.000 2.374 188 S HA -0.100 4.370 4.470 -0.001 0.000 0.227 188 S C 2.630 177.260 174.600 0.051 0.000 1.037 188 S CA 2.218 60.435 58.200 0.028 0.000 1.024 188 S CB -0.631 62.657 63.200 0.146 0.000 0.861 188 S HN 0.793 nan 8.310 nan 0.000 0.456 189 A N 0.672 123.514 122.820 0.036 0.000 1.986 189 A HA -0.048 4.271 4.320 -0.001 0.000 0.220 189 A C 2.082 179.698 177.584 0.054 0.000 1.171 189 A CA 1.708 53.772 52.037 0.044 0.000 0.640 189 A CB -0.564 18.450 19.000 0.024 0.000 0.811 189 A HN 0.666 nan 8.150 nan 0.000 0.451 190 I N -0.967 119.630 120.570 0.044 0.000 2.729 190 I HA -0.107 4.062 4.170 -0.001 0.000 0.256 190 I C 2.703 178.911 176.117 0.152 0.000 1.115 190 I CA 1.373 62.736 61.300 0.106 0.000 1.446 190 I CB -0.336 37.737 38.000 0.122 0.000 1.176 190 I HN 0.458 nan 8.210 nan 0.000 0.446 191 T N -2.317 112.188 114.554 -0.082 0.000 2.915 191 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 191 T C 1.512 175.972 174.700 -0.399 0.000 1.071 191 T CA 1.191 63.002 62.100 -0.480 0.000 1.132 191 T CB -0.339 68.075 68.868 -0.757 0.000 0.878 191 T HN 0.292 nan 8.240 nan 0.000 0.479 192 H N 1.077 120.113 119.070 -0.057 0.000 2.520 192 H HA 0.661 5.217 4.556 -0.001 0.000 0.284 192 H C 0.964 176.303 175.328 0.019 0.000 1.037 192 H CA -0.277 55.753 56.048 -0.030 0.000 1.168 192 H CB -0.287 29.452 29.762 -0.039 0.000 1.497 192 H HN 0.532 nan 8.280 nan 0.000 0.547 193 A N 0.642 123.546 122.820 0.140 0.000 2.425 193 A HA 0.437 4.756 4.320 -0.001 0.000 0.249 193 A C 1.612 179.259 177.584 0.106 0.000 1.084 193 A CA 0.393 52.498 52.037 0.113 0.000 0.781 193 A CB 0.382 19.444 19.000 0.103 0.000 1.019 193 A HN 0.387 nan 8.150 nan 0.000 0.490 194 A N 1.351 124.216 122.820 0.074 0.000 1.933 194 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 194 A C 0.964 178.580 177.584 0.054 0.000 1.175 194 A CA 1.967 54.039 52.037 0.060 0.000 0.628 194 A CB -0.149 18.876 19.000 0.041 0.000 0.814 194 A HN 0.768 nan 8.150 nan 0.000 0.444 195 D N -1.922 118.506 120.400 0.046 0.000 2.434 195 D HA 0.374 5.013 4.640 -0.001 0.000 0.275 195 D C -2.138 174.177 176.300 0.025 0.000 1.172 195 D CA -2.160 51.856 54.000 0.027 0.000 0.916 195 D CB 1.053 41.862 40.800 0.014 0.000 1.041 195 D HN -0.018 nan 8.370 nan 0.000 0.501 196 P HA -0.105 nan 4.420 nan 0.000 0.215 196 P C 1.214 178.485 177.300 -0.048 0.000 1.153 196 P CA 1.295 64.411 63.100 0.027 0.000 0.853 196 P CB 0.281 31.964 31.700 -0.027 0.000 0.788 197 A N -0.176 122.591 122.820 -0.089 0.000 1.902 197 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 197 A C 2.497 180.056 177.584 -0.042 0.000 1.181 197 A CA 2.132 54.118 52.037 -0.085 0.000 0.623 197 A CB -1.871 17.079 19.000 -0.084 0.000 0.818 197 A HN 0.285 nan 8.150 nan 0.000 0.443 198 G N -0.479 108.307 108.800 -0.023 0.000 2.421 198 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 198 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 198 G C 1.468 176.367 174.900 -0.001 0.000 1.171 198 G CA 1.323 46.418 45.100 -0.009 0.000 0.775 198 G HN 0.575 nan 8.290 nan 0.000 0.543 199 E N 1.017 121.221 120.200 0.008 0.000 2.077 199 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 199 E C 2.642 179.247 176.600 0.009 0.000 0.989 199 E CA 1.487 57.897 56.400 0.017 0.000 0.800 199 E CB -0.549 29.172 29.700 0.035 0.000 0.746 199 E HN 0.283 nan 8.360 nan 0.000 0.452 200 A N 0.993 123.813 122.820 -0.001 0.000 1.902 200 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 200 A C 2.300 179.876 177.584 -0.013 0.000 1.181 200 A CA 1.682 53.712 52.037 -0.011 0.000 0.623 200 A CB -0.628 18.351 19.000 -0.035 0.000 0.818 200 A HN 0.265 nan 8.150 nan 0.000 0.443 201 R N 0.079 120.570 120.500 -0.015 0.000 2.073 201 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 201 R C 1.962 178.261 176.300 -0.003 0.000 1.134 201 R CA 1.812 57.905 56.100 -0.011 0.000 0.952 201 R CB -0.257 30.036 30.300 -0.012 0.000 0.850 201 R HN 0.498 nan 8.270 nan 0.000 0.433 202 K N 0.057 120.459 120.400 0.002 0.000 2.148 202 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 202 K C 2.142 178.750 176.600 0.014 0.000 1.050 202 K CA 1.260 57.553 56.287 0.009 0.000 0.942 202 K CB -0.060 32.447 32.500 0.012 0.000 0.724 202 K HN 0.300 nan 8.250 nan 0.000 0.446 203 I N 1.281 121.857 120.570 0.010 0.000 2.277 203 I HA -0.237 3.932 4.170 -0.001 0.000 0.243 203 I C 2.571 178.694 176.117 0.009 0.000 1.094 203 I CA 1.196 62.502 61.300 0.010 0.000 1.393 203 I CB -0.319 37.682 38.000 0.002 0.000 1.078 203 I HN 0.149 nan 8.210 nan 0.000 0.417 204 S N 0.206 115.907 115.700 0.002 0.000 2.423 204 S HA -0.269 4.200 4.470 -0.001 0.000 0.231 204 S C 1.950 176.554 174.600 0.007 0.000 1.014 204 S CA 1.140 59.341 58.200 0.001 0.000 0.965 204 S CB -0.512 62.684 63.200 -0.006 0.000 0.785 204 S HN 0.504 nan 8.310 nan 0.000 0.495 205 Q N 0.892 120.697 119.800 0.008 0.000 2.084 205 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 205 Q C 2.051 178.062 176.000 0.019 0.000 0.978 205 Q CA 1.825 57.633 55.803 0.008 0.000 0.844 205 Q CB -0.289 28.453 28.738 0.006 0.000 0.898 205 Q HN 0.520 nan 8.270 nan 0.000 0.426 206 V N 1.170 121.109 119.914 0.041 0.000 2.343 206 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 206 V C 2.331 178.508 176.094 0.138 0.000 1.051 206 V CA 1.527 63.885 62.300 0.098 0.000 1.036 206 V CB -0.544 31.335 31.823 0.093 0.000 0.654 206 V HN 0.411 nan 8.190 nan 0.000 0.451 207 L N -0.768 120.496 121.223 0.068 0.000 2.083 207 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 207 L C 2.376 179.271 176.870 0.041 0.000 1.083 207 L CA 1.459 56.331 54.840 0.052 0.000 0.752 207 L CB -0.572 41.498 42.059 0.018 0.000 0.899 207 L HN 0.311 nan 8.230 nan 0.000 0.433 208 L N -0.793 120.439 121.223 0.015 0.000 2.156 208 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 208 L C 2.449 179.265 176.870 -0.089 0.000 1.095 208 L CA 0.897 55.730 54.840 -0.012 0.000 0.770 208 L CB -0.305 41.753 42.059 -0.002 0.000 0.914 208 L HN 0.331 nan 8.230 nan 0.000 0.439 209 Q N -1.000 118.734 119.800 -0.111 0.000 2.436 209 Q HA -0.039 4.300 4.340 -0.001 0.000 0.209 209 Q C 0.075 175.704 176.000 -0.618 0.000 0.965 209 Q CA 0.537 56.168 55.803 -0.287 0.000 0.910 209 Q CB 0.214 28.827 28.738 -0.207 0.000 0.980 209 Q HN 0.511 nan 8.270 nan 0.000 0.491 210 H N 0.963 119.845 119.070 -0.313 0.000 2.643 210 H HA 0.139 4.695 4.556 -0.001 0.000 0.259 210 H C 0.040 175.223 175.328 -0.242 0.000 1.298 210 H CA -0.434 55.433 56.048 -0.301 0.000 1.301 210 H CB 0.176 29.867 29.762 -0.118 0.000 1.422 210 H HN 0.255 nan 8.280 nan 0.000 0.521 211 H N 0.000 119.106 119.070 0.059 0.000 2.539 211 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 211 H CA 0.000 56.074 56.048 0.043 0.000 1.023 211 H CB 0.000 29.772 29.762 0.017 0.000 1.292 211 H HN 0.000 nan 8.280 nan 0.000 0.496