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 1wvq_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG XVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.329 174.600 -0.452 0.000 1.055 5 S CA 0.000 58.051 58.200 -0.249 0.000 1.107 5 S CB 0.000 63.092 63.200 -0.180 0.000 0.593 6 I N 1.217 121.625 120.570 -0.268 0.000 4.215 6 I HA -0.412 3.757 4.170 -0.001 0.000 0.124 6 I C 0.798 176.710 176.117 -0.342 0.000 0.688 6 I CA 1.911 63.070 61.300 -0.236 0.000 0.823 6 I CB -0.639 37.270 38.000 -0.150 0.000 0.678 6 I HN 0.399 nan 8.210 nan 0.000 0.238 7 K N 0.652 120.834 120.400 -0.363 0.000 2.244 7 K HA 0.535 4.855 4.320 -0.001 0.000 0.260 7 K C -1.211 175.145 176.600 -0.406 0.000 0.951 7 K CA -0.472 55.634 56.287 -0.301 0.000 0.826 7 K CB 1.607 34.026 32.500 -0.135 0.000 1.108 7 K HN -0.062 nan 8.250 nan 0.000 0.433 8 F N 1.455 121.391 119.950 -0.023 0.000 2.450 8 F HA 0.355 4.882 4.527 -0.001 0.000 0.332 8 F C 0.428 176.210 175.800 -0.030 0.000 1.093 8 F CA -0.580 57.402 58.000 -0.030 0.000 1.003 8 F CB 1.578 40.560 39.000 -0.030 0.000 1.151 8 F HN 0.398 nan 8.300 nan 0.000 0.474 9 E N 2.470 122.759 120.200 0.149 0.000 2.312 9 E HA 0.600 4.949 4.350 -0.001 0.000 0.267 9 E C -1.417 175.211 176.600 0.046 0.000 0.894 9 E CA -0.935 55.505 56.400 0.067 0.000 0.773 9 E CB 2.855 32.569 29.700 0.024 0.000 1.241 9 E HN 0.430 nan 8.360 nan 0.000 0.432 10 L N 2.947 124.182 121.223 0.021 0.000 2.313 10 L HA 0.479 4.819 4.340 -0.001 0.000 0.283 10 L C -0.835 176.032 176.870 -0.005 0.000 1.013 10 L CA -0.878 53.962 54.840 -0.000 0.000 0.816 10 L CB 1.040 43.095 42.059 -0.007 0.000 1.236 10 L HN 0.341 nan 8.230 nan 0.000 0.419 11 I N 2.165 122.726 120.570 -0.014 0.000 2.362 11 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 11 I C -0.174 175.940 176.117 -0.005 0.000 0.994 11 I CA -0.426 60.869 61.300 -0.009 0.000 1.158 11 I CB 1.629 39.620 38.000 -0.015 0.000 1.315 11 I HN 0.574 nan 8.210 nan 0.000 0.451 12 D N 5.454 125.857 120.400 0.006 0.000 2.302 12 D HA 0.328 4.967 4.640 -0.001 0.000 0.248 12 D C -0.735 175.585 176.300 0.033 0.000 1.094 12 D CA -0.082 53.927 54.000 0.014 0.000 0.897 12 D CB 1.361 42.171 40.800 0.017 0.000 1.200 12 D HN 0.206 nan 8.370 nan 0.000 0.429 13 V N 5.423 125.364 119.914 0.044 0.000 2.328 13 V HA 0.352 4.471 4.120 -0.001 0.000 0.278 13 V C -2.036 174.128 176.094 0.117 0.000 1.021 13 V CA -1.557 60.793 62.300 0.083 0.000 0.838 13 V CB 1.089 32.947 31.823 0.059 0.000 0.999 13 V HN 0.638 nan 8.190 nan 0.000 0.447 14 P HA 0.389 nan 4.420 nan 0.000 0.271 14 P C -0.586 176.851 177.300 0.229 0.000 1.220 14 P CA 0.074 63.253 63.100 0.132 0.000 0.768 14 P CB 0.529 32.275 31.700 0.075 0.000 0.848 15 I N 4.869 125.546 120.570 0.178 0.000 2.542 15 I HA 0.244 4.413 4.170 -0.001 0.000 0.278 15 I C -2.320 173.885 176.117 0.146 0.000 1.069 15 I CA -2.197 59.239 61.300 0.227 0.000 1.100 15 I CB 1.723 39.825 38.000 0.171 0.000 1.204 15 I HN 0.128 nan 8.210 nan 0.000 0.470 16 P HA 0.036 nan 4.420 nan 0.000 0.266 16 P C -0.350 177.000 177.300 0.083 0.000 1.195 16 P CA -0.266 62.877 63.100 0.073 0.000 0.768 16 P CB 0.472 32.194 31.700 0.037 0.000 0.838 17 Q N 1.716 121.554 119.800 0.065 0.000 2.315 17 Q HA 0.300 4.639 4.340 -0.001 0.000 0.289 17 Q C 1.292 177.331 176.000 0.064 0.000 1.044 17 Q CA 1.895 57.738 55.803 0.067 0.000 0.920 17 Q CB -0.467 28.303 28.738 0.055 0.000 1.214 17 Q HN 0.755 nan 8.270 nan 0.000 0.392 18 G N 2.149 110.993 108.800 0.074 0.000 2.194 18 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 18 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 18 G C 0.111 175.040 174.900 0.049 0.000 0.987 18 G CA 0.344 45.475 45.100 0.051 0.000 0.635 18 G HN 1.090 nan 8.290 nan 0.000 0.520 19 T N -1.751 112.860 114.554 0.094 0.000 2.950 19 T HA 0.726 5.075 4.350 -0.001 0.000 0.288 19 T C -0.483 174.300 174.700 0.138 0.000 1.035 19 T CA -0.364 61.814 62.100 0.130 0.000 1.028 19 T CB 2.507 71.507 68.868 0.221 0.000 1.109 19 T HN 0.243 nan 8.240 nan 0.000 0.514 20 N N -0.620 118.155 118.700 0.125 0.000 2.262 20 N HA 0.669 5.409 4.740 -0.001 0.000 0.295 20 N C -1.756 173.743 175.510 -0.017 0.000 1.161 20 N CA -0.712 52.389 53.050 0.083 0.000 0.767 20 N CB 2.457 41.009 38.487 0.109 0.000 1.499 20 N HN 0.639 nan 8.380 nan 0.000 0.476 21 V N 2.223 122.066 119.914 -0.119 0.000 2.680 21 V HA 0.638 4.757 4.120 -0.001 0.000 0.309 21 V C -1.253 174.753 176.094 -0.147 0.000 1.052 21 V CA -0.533 61.562 62.300 -0.340 0.000 0.908 21 V CB 1.268 32.755 31.823 -0.559 0.000 1.001 21 V HN 0.557 nan 8.190 nan 0.000 0.431 22 I N 7.005 127.508 120.570 -0.112 0.000 2.478 22 I HA 0.509 4.679 4.170 -0.001 0.000 0.287 22 I C -0.821 175.296 176.117 0.000 0.000 1.042 22 I CA -0.323 60.978 61.300 0.003 0.000 1.067 22 I CB 1.858 39.914 38.000 0.094 0.000 1.233 22 I HN 0.409 nan 8.210 nan 0.000 0.431 23 I N 4.995 125.534 120.570 -0.051 0.000 2.474 23 I HA 0.799 4.968 4.170 -0.001 0.000 0.294 23 I C 0.395 176.326 176.117 -0.310 0.000 1.005 23 I CA -0.341 60.879 61.300 -0.135 0.000 1.113 23 I CB 2.073 40.066 38.000 -0.012 0.000 1.289 23 I HN 0.699 nan 8.210 nan 0.000 0.436 24 G N 4.050 112.282 108.800 -0.946 0.000 2.706 24 G HA2 0.503 4.463 3.960 -0.001 0.000 0.307 24 G HA3 0.503 4.463 3.960 -0.001 0.000 0.307 24 G C -2.077 172.313 174.900 -0.850 0.000 1.307 24 G CA -0.382 44.031 45.100 -1.146 0.000 0.790 24 G HN 0.504 nan 8.290 nan 0.000 0.503 25 Q N -0.953 118.606 119.800 -0.402 0.000 2.372 25 Q HA 0.690 5.030 4.340 -0.001 0.000 0.273 25 Q C -0.484 175.764 176.000 0.413 0.000 1.078 25 Q CA -0.524 55.357 55.803 0.131 0.000 0.806 25 Q CB 2.148 30.946 28.738 0.101 0.000 1.332 25 Q HN 1.018 nan 8.270 nan 0.000 0.435 26 A N 2.236 125.397 122.820 0.569 0.000 4.238 26 A HA 0.810 5.129 4.320 -0.001 0.000 0.196 26 A C -1.532 176.393 177.584 0.568 0.000 0.732 26 A CA -0.056 52.274 52.037 0.488 0.000 0.721 26 A CB 1.268 20.438 19.000 0.283 0.000 1.642 26 A HN 0.952 nan 8.150 nan 0.000 0.861 27 H N -2.335 116.927 119.070 0.320 0.000 2.984 27 H HA 0.475 5.031 4.556 -0.001 0.000 0.298 27 H C -0.942 174.601 175.328 0.358 0.000 1.378 27 H CA -0.139 56.140 56.048 0.386 0.000 1.241 27 H CB 0.003 29.913 29.762 0.246 0.000 1.894 27 H HN 2.054 nan 8.280 nan 0.000 0.511 28 F N 1.467 121.471 119.950 0.089 0.000 2.133 28 F HA -0.218 4.308 4.527 -0.001 0.000 0.502 28 F C 0.394 176.149 175.800 -0.074 0.000 1.268 28 F CA 0.149 58.115 58.000 -0.057 0.000 1.610 28 F CB -0.659 38.154 39.000 -0.312 0.000 2.584 28 F HN 0.719 nan 8.300 nan 0.000 0.723 29 I N 4.436 124.773 120.570 -0.389 0.000 2.315 29 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 29 I C 2.396 178.135 176.117 -0.629 0.000 1.125 29 I CA 2.378 63.455 61.300 -0.372 0.000 1.392 29 I CB -0.540 37.293 38.000 -0.279 0.000 1.065 29 I HN 0.613 nan 8.210 nan 0.000 0.424 30 K N -0.543 119.204 120.400 -1.089 0.000 2.442 30 K HA -0.154 4.166 4.320 -0.001 0.000 0.198 30 K C 1.823 178.148 176.600 -0.458 0.000 1.044 30 K CA 1.381 57.273 56.287 -0.659 0.000 0.948 30 K CB -0.092 32.077 32.500 -0.551 0.000 0.762 30 K HN 0.365 nan 8.250 nan 0.000 0.472 31 T N 0.202 114.394 114.554 -0.603 0.000 2.665 31 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 31 T C 1.657 176.062 174.700 -0.492 0.000 1.035 31 T CA 1.532 63.236 62.100 -0.659 0.000 1.151 31 T CB -0.288 67.824 68.868 -1.259 0.000 0.862 31 T HN 0.131 nan 8.240 nan 0.000 0.438 32 V N 1.182 120.849 119.914 -0.412 0.000 2.332 32 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 32 V C 2.365 178.415 176.094 -0.073 0.000 1.055 32 V CA 1.968 64.179 62.300 -0.149 0.000 1.038 32 V CB -0.382 31.431 31.823 -0.017 0.000 0.651 32 V HN 0.553 nan 8.190 nan 0.000 0.450 33 E N -0.769 119.361 120.200 -0.117 0.000 2.107 33 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 33 E C 1.913 178.513 176.600 -0.000 0.000 0.982 33 E CA 1.319 57.692 56.400 -0.046 0.000 0.809 33 E CB -0.156 29.487 29.700 -0.096 0.000 0.756 33 E HN 0.632 nan 8.360 nan 0.000 0.459 34 D N 0.824 121.166 120.400 -0.096 0.000 2.144 34 D HA -0.102 4.538 4.640 -0.001 0.000 0.200 34 D C 2.034 178.263 176.300 -0.118 0.000 0.978 34 D CA 0.714 54.655 54.000 -0.098 0.000 0.833 34 D CB -0.073 40.643 40.800 -0.140 0.000 0.961 34 D HN 0.145 nan 8.370 nan 0.000 0.470 35 L N -0.301 120.825 121.223 -0.161 0.000 2.109 35 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 35 L C 2.389 179.176 176.870 -0.137 0.000 1.086 35 L CA 0.690 55.410 54.840 -0.200 0.000 0.760 35 L CB -0.410 41.484 42.059 -0.276 0.000 0.910 35 L HN 0.055 nan 8.230 nan 0.000 0.437 36 Y N 1.313 121.553 120.300 -0.100 0.000 2.128 36 Y HA -0.303 4.247 4.550 -0.001 0.000 0.284 36 Y C 2.452 178.298 175.900 -0.089 0.000 1.154 36 Y CA 1.920 60.023 58.100 0.004 0.000 1.149 36 Y CB -0.120 38.407 38.460 0.111 0.000 0.976 36 Y HN 0.171 nan 8.280 nan 0.000 0.505 37 E N 0.049 120.240 120.200 -0.015 0.000 2.072 37 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 37 E C 2.399 178.873 176.600 -0.209 0.000 0.985 37 E CA 0.897 57.239 56.400 -0.097 0.000 0.801 37 E CB -0.375 29.341 29.700 0.027 0.000 0.750 37 E HN 0.594 nan 8.360 nan 0.000 0.452 38 A N 1.179 123.878 122.820 -0.201 0.000 1.940 38 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 38 A C 2.167 179.578 177.584 -0.288 0.000 1.176 38 A CA 1.228 53.143 52.037 -0.205 0.000 0.631 38 A CB -0.585 18.303 19.000 -0.187 0.000 0.814 38 A HN 0.119 nan 8.150 nan 0.000 0.446 39 L N -1.420 119.523 121.223 -0.468 0.000 2.023 39 L HA -0.075 4.264 4.340 -0.001 0.000 0.205 39 L C 2.475 178.999 176.870 -0.577 0.000 1.073 39 L CA 1.083 55.532 54.840 -0.651 0.000 0.745 39 L CB -0.671 40.642 42.059 -1.243 0.000 0.900 39 L HN 0.265 nan 8.230 nan 0.000 0.435 40 V N 0.145 119.678 119.914 -0.635 0.000 2.594 40 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 40 V C 2.356 178.348 176.094 -0.170 0.000 1.069 40 V CA 2.307 64.425 62.300 -0.303 0.000 1.082 40 V CB -0.411 31.230 31.823 -0.304 0.000 0.680 40 V HN 0.738 nan 8.190 nan 0.000 0.469 41 T N -4.477 109.971 114.554 -0.177 0.000 3.107 41 T HA 0.111 4.461 4.350 -0.001 0.000 0.249 41 T C 1.628 176.274 174.700 -0.090 0.000 1.096 41 T CA 0.844 62.883 62.100 -0.101 0.000 1.012 41 T CB 0.416 69.235 68.868 -0.081 0.000 0.977 41 T HN 0.361 nan 8.240 nan 0.000 0.527 42 S N 0.402 116.033 115.700 -0.116 0.000 2.441 42 S HA 0.342 4.812 4.470 -0.001 0.000 0.224 42 S C 0.417 174.983 174.600 -0.056 0.000 1.043 42 S CA -0.088 58.060 58.200 -0.087 0.000 0.948 42 S CB 0.301 63.436 63.200 -0.108 0.000 0.810 42 S HN 0.415 nan 8.310 nan 0.000 0.504 43 V N 2.893 122.771 119.914 -0.059 0.000 2.668 43 V HA 0.383 4.503 4.120 -0.001 0.000 0.304 43 V C -2.896 173.187 176.094 -0.019 0.000 1.071 43 V CA -2.099 60.184 62.300 -0.029 0.000 0.894 43 V CB 1.807 33.613 31.823 -0.027 0.000 1.008 43 V HN 0.038 nan 8.190 nan 0.000 0.425 44 P HA 0.340 nan 4.420 nan 0.000 0.271 44 P C 0.966 178.268 177.300 0.004 0.000 1.216 44 P CA 1.088 64.189 63.100 0.001 0.000 0.776 44 P CB 0.852 32.555 31.700 0.004 0.000 0.881 45 G N 1.307 110.115 108.800 0.014 0.000 2.184 45 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 45 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 45 G C 0.261 175.176 174.900 0.024 0.000 0.975 45 G CA 0.060 45.169 45.100 0.014 0.000 0.642 45 G HN 0.680 nan 8.290 nan 0.000 0.536 46 V N 0.823 120.763 119.914 0.043 0.000 2.673 46 V HA 0.484 4.604 4.120 -0.001 0.000 0.303 46 V C 0.190 176.392 176.094 0.179 0.000 1.046 46 V CA 0.029 62.376 62.300 0.078 0.000 1.126 46 V CB 0.980 32.837 31.823 0.057 0.000 0.934 46 V HN 0.225 nan 8.190 nan 0.000 0.487 47 K N 7.312 127.804 120.400 0.153 0.000 2.244 47 K HA 0.600 4.920 4.320 -0.001 0.000 0.260 47 K C -0.783 175.962 176.600 0.241 0.000 0.951 47 K CA -0.123 56.231 56.287 0.112 0.000 0.826 47 K CB 1.768 34.283 32.500 0.027 0.000 1.108 47 K HN 0.706 nan 8.250 nan 0.000 0.433 48 F N -2.044 117.924 119.950 0.030 0.000 2.741 48 F HA 0.746 5.273 4.527 -0.001 0.000 0.313 48 F C -0.608 175.254 175.800 0.102 0.000 1.153 48 F CA -1.306 56.733 58.000 0.065 0.000 0.931 48 F CB 1.495 40.519 39.000 0.039 0.000 1.335 48 F HN 0.415 nan 8.300 nan 0.000 0.460 49 G N 1.586 110.594 108.800 0.347 0.000 2.719 49 G HA2 0.630 4.589 3.960 -0.001 0.000 0.298 49 G HA3 0.630 4.589 3.960 -0.001 0.000 0.298 49 G C -2.420 172.719 174.900 0.400 0.000 1.433 49 G CA -0.803 44.455 45.100 0.263 0.000 1.034 49 G HN 0.892 nan 8.290 nan 0.000 0.517 50 I N 1.486 122.289 120.570 0.388 0.000 2.569 50 I HA 0.801 4.971 4.170 -0.001 0.000 0.290 50 I C -0.894 175.426 176.117 0.338 0.000 1.088 50 I CA -0.894 60.624 61.300 0.363 0.000 1.047 50 I CB 1.646 39.850 38.000 0.341 0.000 1.237 50 I HN 0.716 nan 8.210 nan 0.000 0.421 51 A N 6.942 129.963 122.820 0.336 0.000 2.386 51 A HA 0.829 5.148 4.320 -0.001 0.000 0.311 51 A C -1.962 175.867 177.584 0.409 0.000 1.068 51 A CA -0.480 51.755 52.037 0.329 0.000 0.743 51 A CB 1.560 20.687 19.000 0.211 0.000 1.258 51 A HN 0.617 nan 8.150 nan 0.000 0.429 52 F N 1.580 121.649 119.950 0.198 0.000 2.569 52 F HA 0.540 5.067 4.527 0.000 0.000 0.312 52 F C -0.803 175.086 175.800 0.148 0.000 1.109 52 F CA -1.080 57.036 58.000 0.194 0.000 0.919 52 F CB 1.602 40.688 39.000 0.144 0.000 1.211 52 F HN 0.543 nan 8.300 nan 0.000 0.446 53 C N 5.480 124.425 119.300 -0.591 0.000 2.192 53 C HA 0.256 4.716 4.460 -0.001 0.000 0.337 53 C C 0.365 174.878 174.990 -0.795 0.000 1.103 53 C CA -0.639 58.073 59.018 -0.509 0.000 1.581 53 C CB -1.176 26.412 27.740 -0.253 0.000 2.070 53 C HN 0.811 nan 8.230 nan 0.000 0.485 54 E N 2.031 121.931 120.200 -0.501 0.000 2.415 54 E HA 0.224 4.574 4.350 -0.001 0.000 0.260 54 E C 0.812 177.324 176.600 -0.148 0.000 1.016 54 E CA -0.031 56.215 56.400 -0.256 0.000 0.924 54 E CB 0.607 30.290 29.700 -0.029 0.000 0.961 54 E HN 0.811 nan 8.360 nan 0.000 0.459 55 A N 3.920 126.692 122.820 -0.080 0.000 2.275 55 A HA 0.121 4.441 4.320 -0.001 0.000 0.212 55 A C 0.300 177.895 177.584 0.018 0.000 1.201 55 A CA 0.530 52.553 52.037 -0.024 0.000 0.843 55 A CB 0.017 19.022 19.000 0.007 0.000 0.873 55 A HN 0.600 nan 8.150 nan 0.000 0.492 56 S N -3.677 112.045 115.700 0.037 0.000 2.776 56 S HA 0.741 5.211 4.470 -0.001 0.000 0.292 56 S C 0.786 175.413 174.600 0.044 0.000 1.187 56 S CA 0.102 58.329 58.200 0.045 0.000 0.834 56 S CB 0.619 63.859 63.200 0.067 0.000 1.199 56 S HN 1.892 nan 8.310 nan 0.000 0.514 57 G N 1.707 110.534 108.800 0.044 0.000 2.622 57 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.307 57 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.307 57 G C 0.488 175.404 174.900 0.028 0.000 1.226 57 G CA 0.704 45.828 45.100 0.040 0.000 0.997 57 G HN 0.906 nan 8.290 nan 0.000 0.551 58 K N 1.125 121.541 120.400 0.027 0.000 2.362 58 K HA 0.090 4.410 4.320 -0.001 0.000 0.200 58 K C 1.148 177.756 176.600 0.014 0.000 1.046 58 K CA 0.753 57.052 56.287 0.020 0.000 0.952 58 K CB -0.069 32.443 32.500 0.020 0.000 0.753 58 K HN 0.519 nan 8.250 nan 0.000 0.466 59 R N 0.750 121.257 120.500 0.012 0.000 3.333 59 R HA -0.173 4.167 4.340 -0.001 0.000 0.256 59 R C -0.868 175.429 176.300 -0.006 0.000 1.010 59 R CA 0.228 56.325 56.100 -0.004 0.000 0.680 59 R CB -2.167 28.130 30.300 -0.005 0.000 1.102 59 R HN 0.186 nan 8.270 nan 0.000 0.440 60 L N -0.077 121.149 121.223 0.005 0.000 2.334 60 L HA 0.422 4.762 4.340 -0.001 0.000 0.275 60 L C 0.745 177.632 176.870 0.029 0.000 1.036 60 L CA -1.158 53.696 54.840 0.022 0.000 0.807 60 L CB 1.680 43.761 42.059 0.037 0.000 1.231 60 L HN -0.159 nan 8.230 nan 0.000 0.438 61 V N 3.866 123.815 119.914 0.058 0.000 2.415 61 V HA 0.174 4.293 4.120 -0.001 0.000 0.267 61 V C 0.341 176.566 176.094 0.220 0.000 1.042 61 V CA -0.496 61.861 62.300 0.095 0.000 1.000 61 V CB 0.152 32.020 31.823 0.075 0.000 1.015 61 V HN 0.580 nan 8.190 nan 0.000 0.478 62 R N 4.439 125.071 120.500 0.220 0.000 2.357 62 R HA 0.577 4.917 4.340 -0.001 0.000 0.296 62 R C -0.315 176.173 176.300 0.314 0.000 1.052 62 R CA -0.424 55.807 56.100 0.220 0.000 0.988 62 R CB 1.160 31.590 30.300 0.217 0.000 1.025 62 R HN 1.073 nan 8.270 nan 0.000 0.469 63 H N -1.722 117.404 119.070 0.093 0.000 3.112 63 H HA 0.495 5.051 4.556 -0.000 0.000 0.347 63 H C -1.166 174.199 175.328 0.061 0.000 1.188 63 H CA -0.899 55.210 56.048 0.102 0.000 1.240 63 H CB 1.550 31.373 29.762 0.103 0.000 1.920 63 H HN 0.264 nan 8.280 nan 0.000 0.535 64 E N 1.223 121.539 120.200 0.194 0.000 2.343 64 E HA 0.833 5.183 4.350 -0.001 0.000 0.270 64 E C -0.938 175.787 176.600 0.207 0.000 0.895 64 E CA -0.763 55.711 56.400 0.124 0.000 0.767 64 E CB 2.712 32.495 29.700 0.139 0.000 1.248 64 E HN 0.937 nan 8.360 nan 0.000 0.440 65 A N 1.652 124.512 122.820 0.067 0.000 2.544 65 A HA 0.438 4.758 4.320 -0.001 0.000 0.291 65 A C -0.937 176.487 177.584 -0.266 0.000 1.055 65 A CA -0.602 51.335 52.037 -0.167 0.000 0.651 65 A CB 0.818 19.789 19.000 -0.049 0.000 1.296 65 A HN 0.628 nan 8.150 nan 0.000 0.431 66 N N 0.416 118.829 118.700 -0.479 0.000 2.184 66 N HA 0.196 4.936 4.740 -0.001 0.000 0.234 66 N C -0.980 174.411 175.510 -0.199 0.000 1.282 66 N CA 0.321 53.196 53.050 -0.292 0.000 0.877 66 N CB 1.199 39.490 38.487 -0.327 0.000 1.184 66 N HN 0.578 nan 8.380 nan 0.000 0.510 67 D N 0.438 120.730 120.400 -0.180 0.000 2.763 67 D HA 0.121 4.760 4.640 -0.001 0.000 0.235 67 D C 0.015 176.275 176.300 -0.067 0.000 1.334 67 D CA -0.127 53.813 54.000 -0.099 0.000 0.950 67 D CB 1.876 42.626 40.800 -0.083 0.000 1.433 67 D HN -0.170 nan 8.370 nan 0.000 0.580 68 E N 2.117 122.289 120.200 -0.047 0.000 2.106 68 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 68 E C 1.377 177.950 176.600 -0.045 0.000 0.984 68 E CA 0.700 57.079 56.400 -0.034 0.000 0.806 68 E CB 0.173 29.858 29.700 -0.026 0.000 0.750 68 E HN 0.718 nan 8.360 nan 0.000 0.458 69 E N 0.951 121.121 120.200 -0.051 0.000 2.058 69 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 69 E C 2.178 178.715 176.600 -0.104 0.000 0.997 69 E CA 0.846 57.203 56.400 -0.070 0.000 0.801 69 E CB -0.049 29.616 29.700 -0.059 0.000 0.746 69 E HN 0.218 nan 8.360 nan 0.000 0.450 70 L N 0.277 121.456 121.223 -0.074 0.000 2.156 70 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 70 L C 2.987 179.837 176.870 -0.033 0.000 1.095 70 L CA 0.786 55.588 54.840 -0.064 0.000 0.770 70 L CB -0.494 41.592 42.059 0.045 0.000 0.914 70 L HN 0.134 nan 8.230 nan 0.000 0.439 71 R N 0.730 121.220 120.500 -0.017 0.000 2.073 71 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 71 R C 2.049 178.313 176.300 -0.060 0.000 1.134 71 R CA 1.690 57.800 56.100 0.016 0.000 0.952 71 R CB -0.112 30.215 30.300 0.047 0.000 0.850 71 R HN 0.395 nan 8.270 nan 0.000 0.433 72 N N 0.860 119.505 118.700 -0.090 0.000 2.166 72 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 72 N C 1.951 177.373 175.510 -0.146 0.000 1.019 72 N CA 1.068 54.047 53.050 -0.119 0.000 0.856 72 N CB -0.203 38.227 38.487 -0.095 0.000 0.993 72 N HN 0.267 nan 8.380 nan 0.000 0.426 73 L N 0.754 121.837 121.223 -0.233 0.000 2.046 73 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 73 L C 2.458 179.212 176.870 -0.194 0.000 1.077 73 L CA 1.171 55.764 54.840 -0.412 0.000 0.747 73 L CB -0.446 41.007 42.059 -1.010 0.000 0.896 73 L HN 0.111 nan 8.230 nan 0.000 0.432 74 A N 0.154 122.968 122.820 -0.010 0.000 1.873 74 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 74 A C 2.214 179.868 177.584 0.116 0.000 1.186 74 A CA 1.422 53.612 52.037 0.256 0.000 0.616 74 A CB -0.619 18.560 19.000 0.299 0.000 0.823 74 A HN 0.332 nan 8.150 nan 0.000 0.442 75 I N -0.009 120.546 120.570 -0.026 0.000 2.179 75 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 75 I C 1.866 177.957 176.117 -0.043 0.000 1.088 75 I CA 1.550 62.787 61.300 -0.105 0.000 1.357 75 I CB -0.515 37.302 38.000 -0.305 0.000 1.051 75 I HN 0.254 nan 8.210 nan 0.000 0.409 76 D N 0.695 121.070 120.400 -0.042 0.000 2.123 76 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 76 D C 1.999 178.312 176.300 0.021 0.000 0.992 76 D CA 1.157 55.145 54.000 -0.020 0.000 0.833 76 D CB -0.332 40.447 40.800 -0.035 0.000 0.954 76 D HN 0.170 nan 8.370 nan 0.000 0.455 77 L N 0.373 121.639 121.223 0.072 0.000 2.093 77 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 77 L C 2.184 179.093 176.870 0.065 0.000 1.085 77 L CA 1.324 56.223 54.840 0.099 0.000 0.755 77 L CB -0.441 41.736 42.059 0.196 0.000 0.904 77 L HN 0.054 nan 8.230 nan 0.000 0.435 78 C N -0.458 118.883 119.300 0.068 0.000 2.425 78 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 78 C C 2.686 177.685 174.990 0.015 0.000 1.280 78 C CA 0.863 59.909 59.018 0.046 0.000 1.744 78 C CB -0.800 26.976 27.740 0.060 0.000 1.989 78 C HN 0.498 nan 8.230 nan 0.000 0.491 79 K N 0.629 121.034 120.400 0.009 0.000 2.097 79 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 79 K C 2.117 178.716 176.600 -0.002 0.000 1.050 79 K CA 1.229 57.515 56.287 -0.002 0.000 0.938 79 K CB -0.085 32.410 32.500 -0.008 0.000 0.718 79 K HN 0.525 nan 8.250 nan 0.000 0.442 80 K N 0.634 121.037 120.400 0.004 0.000 2.031 80 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 80 K C 2.135 178.732 176.600 -0.005 0.000 1.049 80 K CA 1.088 57.376 56.287 0.002 0.000 0.939 80 K CB -0.085 32.421 32.500 0.010 0.000 0.717 80 K HN 0.071 nan 8.250 nan 0.000 0.438 81 I N 1.146 121.713 120.570 -0.005 0.000 2.226 81 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 81 I C 0.938 177.040 176.117 -0.025 0.000 1.100 81 I CA 0.763 62.050 61.300 -0.022 0.000 1.374 81 I CB -0.427 37.556 38.000 -0.027 0.000 1.057 81 I HN 0.205 nan 8.210 nan 0.000 0.413 82 A N 1.074 123.883 122.820 -0.018 0.000 2.640 82 A HA -0.074 4.246 4.320 -0.001 0.000 0.300 82 A C 0.384 177.951 177.584 -0.028 0.000 1.499 82 A CA 0.704 52.728 52.037 -0.022 0.000 0.759 82 A CB -1.947 17.041 19.000 -0.020 0.000 1.048 82 A HN 0.592 nan 8.150 nan 0.000 0.450 83 A N -0.002 122.800 122.820 -0.030 0.000 2.343 83 A HA 0.810 5.129 4.320 -0.001 0.000 0.316 83 A C 0.936 178.505 177.584 -0.026 0.000 1.104 83 A CA 0.340 52.362 52.037 -0.026 0.000 0.768 83 A CB 0.682 19.665 19.000 -0.027 0.000 1.213 83 A HN 2.124 nan 8.150 nan 0.000 0.456 87 F N 2.981 123.114 119.950 0.305 0.000 2.561 87 F HA 1.012 5.538 4.527 -0.000 0.000 0.321 87 F C -0.958 174.967 175.800 0.209 0.000 1.065 87 F CA -1.268 56.919 58.000 0.311 0.000 0.934 87 F CB 1.933 41.144 39.000 0.352 0.000 1.215 87 F HN 0.199 nan 8.300 nan 0.000 0.471 88 V N 3.807 123.978 119.914 0.428 0.000 2.709 88 V HA 0.546 4.665 4.120 -0.001 0.000 0.308 88 V C -0.491 175.806 176.094 0.337 0.000 1.062 88 V CA -0.748 61.717 62.300 0.275 0.000 0.901 88 V CB 1.895 33.845 31.823 0.212 0.000 1.003 88 V HN 0.788 nan 8.190 nan 0.000 0.425 89 I N 4.184 124.892 120.570 0.230 0.000 2.533 89 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 89 I C -1.521 174.645 176.117 0.083 0.000 1.056 89 I CA -0.599 60.837 61.300 0.227 0.000 1.057 89 I CB 2.230 40.352 38.000 0.202 0.000 1.240 89 I HN 0.494 nan 8.210 nan 0.000 0.423 90 Y N 6.388 126.789 120.300 0.169 0.000 2.364 90 Y HA 0.670 5.220 4.550 -0.001 0.000 0.340 90 Y C -0.048 175.940 175.900 0.147 0.000 0.975 90 Y CA -0.774 57.405 58.100 0.131 0.000 1.089 90 Y CB 1.931 40.453 38.460 0.104 0.000 1.192 90 Y HN 0.336 nan 8.280 nan 0.000 0.454 91 I N 0.466 121.177 120.570 0.236 0.000 2.730 91 I HA 0.803 4.973 4.170 -0.001 0.000 0.298 91 I C -1.138 175.040 176.117 0.102 0.000 1.089 91 I CA -1.155 60.249 61.300 0.173 0.000 1.041 91 I CB 2.695 40.752 38.000 0.094 0.000 1.235 91 I HN 0.479 nan 8.210 nan 0.000 0.423 92 R N 2.843 123.380 120.500 0.063 0.000 2.795 92 R HA 0.483 4.823 4.340 -0.001 0.000 0.275 92 R C -0.476 175.780 176.300 -0.073 0.000 0.981 92 R CA -0.923 55.168 56.100 -0.014 0.000 0.917 92 R CB 1.433 31.738 30.300 0.008 0.000 1.202 92 R HN 0.871 nan 8.270 nan 0.000 0.469 93 N N -0.971 117.627 118.700 -0.171 0.000 2.741 93 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 93 N C -1.289 174.063 175.510 -0.263 0.000 1.112 93 N CA 1.478 54.400 53.050 -0.213 0.000 0.750 93 N CB -0.839 37.588 38.487 -0.101 0.000 1.119 93 N HN 0.707 nan 8.380 nan 0.000 0.561 94 A N -1.295 121.315 122.820 -0.350 0.000 2.594 94 A HA 0.614 4.934 4.320 -0.001 0.000 0.296 94 A C -1.370 176.048 177.584 -0.277 0.000 1.056 94 A CA -0.782 51.094 52.037 -0.267 0.000 0.693 94 A CB 1.220 20.166 19.000 -0.091 0.000 1.278 94 A HN 0.147 nan 8.150 nan 0.000 0.408 95 W N 0.862 122.187 121.300 0.041 0.000 2.578 95 W HA 0.429 5.089 4.660 -0.001 0.000 0.353 95 W C -2.164 174.364 176.519 0.015 0.000 1.088 95 W CA -1.926 55.445 57.345 0.044 0.000 1.235 95 W CB 1.311 30.811 29.460 0.065 0.000 1.362 95 W HN 0.513 nan 8.180 nan 0.000 0.592 96 P HA -0.222 nan 4.420 nan 0.000 0.216 96 P C 1.619 178.975 177.300 0.093 0.000 1.150 96 P CA 2.099 65.278 63.100 0.132 0.000 0.843 96 P CB 0.045 31.813 31.700 0.114 0.000 0.787 97 I N -3.437 117.192 120.570 0.098 0.000 2.700 97 I HA -0.196 3.974 4.170 -0.001 0.000 0.261 97 I C 1.230 177.353 176.117 0.010 0.000 1.219 97 I CA 1.703 63.013 61.300 0.016 0.000 1.463 97 I CB -1.051 36.908 38.000 -0.068 0.000 1.092 97 I HN -0.076 nan 8.210 nan 0.000 0.452 98 N N 1.029 119.770 118.700 0.067 0.000 2.409 98 N HA -0.039 4.700 4.740 -0.001 0.000 0.179 98 N C 1.587 177.096 175.510 -0.001 0.000 1.032 98 N CA 1.175 54.250 53.050 0.042 0.000 0.898 98 N CB 0.392 38.931 38.487 0.087 0.000 0.971 98 N HN 0.534 nan 8.380 nan 0.000 0.441 99 V N -3.365 116.546 119.914 -0.005 0.000 3.485 99 V HA 0.252 4.372 4.120 -0.001 0.000 0.280 99 V C 1.488 177.560 176.094 -0.035 0.000 1.495 99 V CA -0.050 62.225 62.300 -0.042 0.000 1.018 99 V CB -0.416 31.363 31.823 -0.073 0.000 0.818 99 V HN 0.071 nan 8.190 nan 0.000 0.436 100 L N 1.152 122.369 121.223 -0.010 0.000 2.042 100 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 100 L C 2.586 179.448 176.870 -0.014 0.000 1.076 100 L CA 2.305 57.144 54.840 -0.003 0.000 0.749 100 L CB -0.653 41.412 42.059 0.010 0.000 0.893 100 L HN 0.387 nan 8.230 nan 0.000 0.432 101 N N -0.123 118.564 118.700 -0.022 0.000 2.244 101 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 101 N C 1.803 177.293 175.510 -0.033 0.000 1.016 101 N CA 1.343 54.379 53.050 -0.024 0.000 0.866 101 N CB -0.285 38.186 38.487 -0.026 0.000 0.980 101 N HN 0.320 nan 8.380 nan 0.000 0.430 102 A N 0.906 123.698 122.820 -0.046 0.000 1.902 102 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 102 A C 2.263 179.805 177.584 -0.070 0.000 1.181 102 A CA 0.885 52.886 52.037 -0.061 0.000 0.623 102 A CB -0.621 18.331 19.000 -0.080 0.000 0.818 102 A HN 0.220 nan 8.150 nan 0.000 0.443 103 I N -0.478 120.051 120.570 -0.069 0.000 2.226 103 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 103 I C 2.380 178.471 176.117 -0.044 0.000 1.100 103 I CA 1.580 62.834 61.300 -0.077 0.000 1.374 103 I CB -0.290 37.685 38.000 -0.041 0.000 1.057 103 I HN 0.285 nan 8.210 nan 0.000 0.413 104 K N 0.581 120.971 120.400 -0.016 0.000 2.152 104 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 104 K C 1.554 178.147 176.600 -0.012 0.000 1.048 104 K CA 1.172 57.458 56.287 -0.003 0.000 0.933 104 K CB -0.224 32.274 32.500 -0.004 0.000 0.721 104 K HN 0.357 nan 8.250 nan 0.000 0.447 105 N N 0.740 119.425 118.700 -0.025 0.000 2.398 105 N HA -0.015 4.724 4.740 -0.001 0.000 0.188 105 N C -0.357 175.134 175.510 -0.032 0.000 1.122 105 N CA 0.225 53.261 53.050 -0.024 0.000 0.866 105 N CB 0.439 38.910 38.487 -0.027 0.000 0.970 105 N HN -0.086 nan 8.380 nan 0.000 0.462 106 V N 3.174 123.057 119.914 -0.052 0.000 2.479 106 V HA 0.024 4.143 4.120 -0.001 0.000 0.281 106 V C -1.215 174.858 176.094 -0.034 0.000 1.031 106 V CA -0.795 61.464 62.300 -0.069 0.000 1.038 106 V CB 1.276 33.019 31.823 -0.132 0.000 0.981 106 V HN 0.016 nan 8.190 nan 0.000 0.478 107 P HA -0.153 nan 4.420 nan 0.000 0.217 107 P C 1.234 178.586 177.300 0.086 0.000 1.148 107 P CA 1.054 64.174 63.100 0.032 0.000 0.828 107 P CB 0.368 32.086 31.700 0.030 0.000 0.783 108 E N -1.165 119.042 120.200 0.011 0.000 2.152 108 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 108 E C 0.399 177.084 176.600 0.142 0.000 0.983 108 E CA 0.292 56.680 56.400 -0.021 0.000 0.818 108 E CB -0.448 29.095 29.700 -0.262 0.000 0.758 108 E HN 0.019 nan 8.360 nan 0.000 0.467 109 V N 1.856 121.800 119.914 0.049 0.000 2.521 109 V HA -0.023 4.097 4.120 -0.001 0.000 0.286 109 V C 1.174 177.348 176.094 0.134 0.000 1.034 109 V CA 0.278 62.644 62.300 0.110 0.000 1.045 109 V CB 1.213 33.052 31.823 0.026 0.000 0.974 109 V HN 0.173 nan 8.190 nan 0.000 0.480 110 V N 2.243 122.249 119.914 0.153 0.000 3.562 110 V HA 0.462 4.581 4.120 -0.001 0.000 0.270 110 V C 0.563 176.653 176.094 -0.007 0.000 1.418 110 V CA -0.012 62.330 62.300 0.070 0.000 1.033 110 V CB -0.144 31.718 31.823 0.066 0.000 0.820 110 V HN 0.809 nan 8.190 nan 0.000 0.441 111 R N -0.024 120.443 120.500 -0.055 0.000 2.707 111 R HA 0.773 5.112 4.340 -0.001 0.000 0.272 111 R C -1.663 174.422 176.300 -0.358 0.000 1.011 111 R CA -0.708 55.228 56.100 -0.272 0.000 0.893 111 R CB 2.690 32.663 30.300 -0.545 0.000 1.233 111 R HN 0.141 nan 8.270 nan 0.000 0.464 112 I N 2.628 122.978 120.570 -0.366 0.000 2.476 112 I HA 0.216 4.385 4.170 -0.001 0.000 0.281 112 I C -0.084 175.863 176.117 -0.283 0.000 1.040 112 I CA -0.440 60.694 61.300 -0.276 0.000 1.094 112 I CB 1.298 39.268 38.000 -0.051 0.000 1.219 112 I HN 0.597 nan 8.210 nan 0.000 0.450 113 F N 4.318 124.213 119.950 -0.091 0.000 2.293 113 F HA 0.281 4.808 4.527 0.000 0.000 0.297 113 F C 1.295 177.064 175.800 -0.051 0.000 1.089 113 F CA 0.258 58.217 58.000 -0.068 0.000 1.377 113 F CB 0.042 38.988 39.000 -0.090 0.000 1.051 113 F HN 0.490 nan 8.300 nan 0.000 0.511 114 A N -0.834 122.054 122.820 0.113 0.000 2.599 114 A HA 0.804 5.124 4.320 -0.001 0.000 0.294 114 A C -1.605 175.998 177.584 0.032 0.000 1.055 114 A CA -0.210 51.864 52.037 0.061 0.000 0.683 114 A CB 0.514 19.546 19.000 0.053 0.000 1.278 114 A HN 0.259 nan 8.150 nan 0.000 0.412 115 A N 0.786 123.625 122.820 0.032 0.000 2.530 115 A HA 0.874 5.194 4.320 -0.001 0.000 0.279 115 A C -0.480 177.130 177.584 0.042 0.000 1.109 115 A CA 0.294 52.352 52.037 0.034 0.000 0.763 115 A CB 1.083 20.109 19.000 0.044 0.000 1.257 115 A HN 2.190 nan 8.150 nan 0.000 0.424 116 T N 0.132 114.709 114.554 0.038 0.000 2.733 116 T HA 0.603 4.952 4.350 -0.001 0.000 0.312 116 T C -0.229 174.508 174.700 0.062 0.000 1.590 116 T CA 0.650 62.783 62.100 0.055 0.000 1.005 116 T CB 1.264 70.158 68.868 0.043 0.000 1.528 116 T HN 1.683 nan 8.240 nan 0.000 0.496 117 A N 1.709 124.579 122.820 0.084 0.000 2.585 117 A HA 0.441 4.760 4.320 -0.001 0.000 0.266 117 A C 0.459 178.095 177.584 0.088 0.000 1.178 117 A CA -0.265 51.831 52.037 0.097 0.000 0.966 117 A CB 0.005 19.085 19.000 0.133 0.000 1.170 117 A HN 0.637 nan 8.150 nan 0.000 0.558 118 N N 1.101 119.847 118.700 0.076 0.000 2.434 118 N HA 0.360 5.100 4.740 -0.001 0.000 0.266 118 N C -2.916 172.639 175.510 0.076 0.000 1.223 118 N CA -1.541 51.558 53.050 0.081 0.000 0.972 118 N CB -0.180 38.357 38.487 0.084 0.000 1.207 118 N HN -0.051 nan 8.380 nan 0.000 0.525 119 P HA 0.069 nan 4.420 nan 0.000 0.265 119 P C -0.661 176.657 177.300 0.030 0.000 1.193 119 P CA 0.189 63.333 63.100 0.072 0.000 0.765 119 P CB 0.441 32.209 31.700 0.114 0.000 0.823 120 L N 3.676 124.910 121.223 0.018 0.000 2.445 120 L HA 0.568 4.907 4.340 -0.001 0.000 0.262 120 L C -1.320 175.543 176.870 -0.012 0.000 0.974 120 L CA -0.487 54.351 54.840 -0.003 0.000 0.822 120 L CB 1.935 43.997 42.059 0.006 0.000 1.339 120 L HN 0.083 nan 8.230 nan 0.000 0.409 121 K N 3.609 123.990 120.400 -0.032 0.000 2.371 121 K HA 0.717 5.036 4.320 -0.001 0.000 0.251 121 K C -1.486 175.083 176.600 -0.052 0.000 0.934 121 K CA -0.674 55.591 56.287 -0.037 0.000 0.798 121 K CB 2.533 35.004 32.500 -0.047 0.000 1.204 121 K HN 0.411 nan 8.250 nan 0.000 0.427 122 V N 3.627 123.507 119.914 -0.057 0.000 2.459 122 V HA 0.471 4.591 4.120 -0.001 0.000 0.295 122 V C 0.148 176.192 176.094 -0.082 0.000 1.029 122 V CA -0.885 61.358 62.300 -0.095 0.000 0.874 122 V CB 1.539 33.296 31.823 -0.110 0.000 0.985 122 V HN 0.574 nan 8.190 nan 0.000 0.438 123 I N 5.002 125.513 120.570 -0.098 0.000 2.321 123 I HA 0.442 4.611 4.170 -0.001 0.000 0.291 123 I C -0.486 175.609 176.117 -0.037 0.000 0.998 123 I CA -0.499 60.772 61.300 -0.048 0.000 1.227 123 I CB 1.570 39.536 38.000 -0.057 0.000 1.368 123 I HN 0.271 nan 8.210 nan 0.000 0.466 124 V N 5.515 125.436 119.914 0.012 0.000 2.555 124 V HA 0.679 4.799 4.120 -0.001 0.000 0.302 124 V C 0.218 176.348 176.094 0.059 0.000 1.038 124 V CA -0.617 61.684 62.300 0.000 0.000 0.887 124 V CB 1.797 33.600 31.823 -0.033 0.000 0.991 124 V HN 0.823 nan 8.190 nan 0.000 0.434 125 A N 3.322 126.148 122.820 0.011 0.000 2.304 125 A HA 0.753 5.073 4.320 -0.001 0.000 0.323 125 A C -0.364 177.137 177.584 -0.138 0.000 1.195 125 A CA -0.515 51.451 52.037 -0.119 0.000 0.826 125 A CB 0.871 19.792 19.000 -0.133 0.000 1.184 125 A HN 0.876 nan 8.150 nan 0.000 0.496 126 E N 2.059 122.147 120.200 -0.187 0.000 2.155 126 E HA 0.413 4.763 4.350 -0.001 0.000 0.264 126 E C 0.331 176.838 176.600 -0.155 0.000 0.886 126 E CA -0.602 55.721 56.400 -0.129 0.000 0.752 126 E CB 1.410 31.053 29.700 -0.094 0.000 1.133 126 E HN 0.579 nan 8.360 nan 0.000 0.414 127 V N 1.391 121.234 119.914 -0.117 0.000 3.354 127 V HA 0.238 4.358 4.120 -0.001 0.000 0.258 127 V C 0.174 176.222 176.094 -0.075 0.000 1.159 127 V CA 1.035 63.271 62.300 -0.107 0.000 1.125 127 V CB -0.835 30.939 31.823 -0.082 0.000 0.774 127 V HN 0.721 nan 8.190 nan 0.000 0.464 128 E N -1.228 118.935 120.200 -0.062 0.000 2.417 128 E HA 0.434 4.783 4.350 -0.001 0.000 0.280 128 E C -3.371 173.206 176.600 -0.039 0.000 1.112 128 E CA -2.079 54.294 56.400 -0.045 0.000 0.863 128 E CB 0.574 30.254 29.700 -0.034 0.000 1.346 128 E HN -0.015 nan 8.360 nan 0.000 0.443 129 P HA -0.031 nan 4.420 nan 0.000 0.262 129 P C -0.660 176.627 177.300 -0.022 0.000 1.182 129 P CA 0.934 64.018 63.100 -0.025 0.000 0.761 129 P CB 0.188 31.876 31.700 -0.020 0.000 0.795 130 E N 0.050 120.237 120.200 -0.022 0.000 3.496 130 E HA -0.268 4.082 4.350 -0.001 0.000 0.300 130 E C -0.225 176.363 176.600 -0.020 0.000 0.877 130 E CA 0.724 57.113 56.400 -0.019 0.000 1.050 130 E CB -0.943 28.748 29.700 -0.014 0.000 1.532 130 E HN 0.542 nan 8.360 nan 0.000 0.447 131 R N 0.754 121.239 120.500 -0.025 0.000 2.352 131 R HA 0.483 4.823 4.340 -0.001 0.000 0.304 131 R C -0.329 175.950 176.300 -0.034 0.000 1.104 131 R CA -0.358 55.727 56.100 -0.024 0.000 0.991 131 R CB 1.231 31.518 30.300 -0.023 0.000 1.140 131 R HN -0.032 nan 8.270 nan 0.000 0.540 132 R N 0.309 120.791 120.500 -0.030 0.000 2.854 132 R HA 0.724 5.063 4.340 -0.001 0.000 0.271 132 R C -0.359 175.926 176.300 -0.025 0.000 0.994 132 R CA -0.917 55.161 56.100 -0.037 0.000 0.945 132 R CB 2.416 32.693 30.300 -0.038 0.000 1.194 132 R HN 0.590 nan 8.270 nan 0.000 0.476 133 G N 0.194 108.976 108.800 -0.031 0.000 2.696 133 G HA2 0.440 4.400 3.960 -0.001 0.000 0.295 133 G HA3 0.440 4.400 3.960 -0.001 0.000 0.295 133 G C -1.392 173.474 174.900 -0.058 0.000 1.398 133 G CA -0.551 44.537 45.100 -0.019 0.000 0.920 133 G HN 0.312 nan 8.290 nan 0.000 0.492 134 V N 1.706 121.546 119.914 -0.122 0.000 2.455 134 V HA 0.128 4.248 4.120 -0.001 0.000 0.273 134 V C 1.189 177.162 176.094 -0.202 0.000 1.045 134 V CA -0.163 61.955 62.300 -0.303 0.000 0.976 134 V CB 1.182 32.498 31.823 -0.844 0.000 0.993 134 V HN 0.562 nan 8.190 nan 0.000 0.475 135 V N 4.167 124.009 119.914 -0.120 0.000 2.500 135 V HA 0.404 4.523 4.120 -0.001 0.000 0.243 135 V C 1.115 177.169 176.094 -0.066 0.000 1.039 135 V CA 1.680 63.967 62.300 -0.021 0.000 1.053 135 V CB 0.041 31.912 31.823 0.079 0.000 0.695 135 V HN 1.039 nan 8.190 nan 0.000 0.463 136 G N -0.893 107.822 108.800 -0.142 0.000 2.428 136 G HA2 0.516 4.476 3.960 -0.001 0.000 0.304 136 G HA3 0.516 4.476 3.960 -0.001 0.000 0.304 136 G C -1.654 173.164 174.900 -0.136 0.000 1.303 136 G CA 0.240 45.275 45.100 -0.108 0.000 0.825 136 G HN 0.629 nan 8.290 nan 0.000 0.484 137 V N -3.072 116.800 119.914 -0.070 0.000 3.130 137 V HA 0.897 5.017 4.120 -0.001 0.000 0.310 137 V C -0.896 175.170 176.094 -0.045 0.000 1.158 137 V CA -1.093 61.170 62.300 -0.062 0.000 1.029 137 V CB 1.740 33.547 31.823 -0.027 0.000 1.057 137 V HN 1.039 nan 8.190 nan 0.000 0.436 138 V N 2.229 122.112 119.914 -0.051 0.000 2.305 138 V HA 0.433 4.552 4.120 -0.001 0.000 0.275 138 V C -0.793 175.270 176.094 -0.050 0.000 1.020 138 V CA -0.017 62.248 62.300 -0.059 0.000 0.811 138 V CB 0.820 32.595 31.823 -0.081 0.000 1.031 138 V HN 1.013 nan 8.190 nan 0.000 0.439 139 D N 4.091 124.474 120.400 -0.029 0.000 2.396 139 D HA 0.545 5.185 4.640 -0.001 0.000 0.225 139 D C 0.747 177.046 176.300 -0.002 0.000 1.121 139 D CA 1.586 55.582 54.000 -0.007 0.000 0.853 139 D CB 1.222 42.029 40.800 0.012 0.000 1.043 139 D HN 0.811 nan 8.370 nan 0.000 0.500 140 G N 3.628 112.431 108.800 0.004 0.000 2.598 140 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 140 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 140 G C -0.382 174.501 174.900 -0.029 0.000 1.302 140 G CA -0.460 44.684 45.100 0.074 0.000 0.903 140 G HN 0.701 nan 8.290 nan 0.000 0.575 141 H N -0.009 119.060 119.070 -0.002 0.000 2.676 141 H HA 0.608 5.163 4.556 -0.001 0.000 0.352 141 H C 0.875 176.199 175.328 -0.007 0.000 1.193 141 H CA -0.142 55.903 56.048 -0.005 0.000 1.243 141 H CB 1.623 31.381 29.762 -0.005 0.000 1.751 141 H HN 0.890 nan 8.280 nan 0.000 0.567 142 S N 1.371 117.135 115.700 0.108 0.000 2.584 142 S HA 0.185 4.655 4.470 -0.001 0.000 0.270 142 S C -2.333 172.300 174.600 0.055 0.000 1.346 142 S CA -1.165 57.068 58.200 0.054 0.000 1.018 142 S CB 0.031 63.250 63.200 0.032 0.000 0.899 142 S HN 0.358 nan 8.310 nan 0.000 0.542 143 P HA 0.248 nan 4.420 nan 0.000 0.268 143 P C 0.063 177.370 177.300 0.012 0.000 1.205 143 P CA -0.344 62.767 63.100 0.017 0.000 0.771 143 P CB 0.345 32.050 31.700 0.009 0.000 0.858 144 L N 0.632 121.857 121.223 0.003 0.000 2.513 144 L HA 0.345 4.685 4.340 -0.001 0.000 0.222 144 L C 1.198 178.065 176.870 -0.005 0.000 1.096 144 L CA 0.525 55.364 54.840 -0.002 0.000 0.857 144 L CB -0.130 41.921 42.059 -0.013 0.000 1.026 144 L HN 0.649 nan 8.230 nan 0.000 0.469 145 G N -1.022 107.775 108.800 -0.005 0.000 2.340 145 G HA2 0.378 4.338 3.960 -0.001 0.000 0.299 145 G HA3 0.378 4.338 3.960 -0.001 0.000 0.299 145 G C -1.894 173.003 174.900 -0.006 0.000 1.291 145 G CA -0.523 44.573 45.100 -0.006 0.000 0.841 145 G HN -0.332 nan 8.290 nan 0.000 0.500 146 V N 0.737 120.648 119.914 -0.006 0.000 2.483 146 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 146 V C 0.517 176.607 176.094 -0.007 0.000 1.035 146 V CA -0.672 61.624 62.300 -0.005 0.000 0.896 146 V CB 1.535 33.356 31.823 -0.003 0.000 0.986 146 V HN 0.850 nan 8.190 nan 0.000 0.447 147 E N 2.887 123.082 120.200 -0.007 0.000 2.465 147 E HA 0.087 4.437 4.350 -0.001 0.000 0.260 147 E C 0.295 176.892 176.600 -0.005 0.000 0.980 147 E CA -0.090 56.305 56.400 -0.008 0.000 0.927 147 E CB 0.682 30.378 29.700 -0.006 0.000 0.934 147 E HN 0.902 nan 8.360 nan 0.000 0.459 148 T N 1.044 115.595 114.554 -0.006 0.000 2.849 148 T HA 0.175 4.525 4.350 -0.001 0.000 0.276 148 T C 1.004 175.702 174.700 -0.002 0.000 0.971 148 T CA -0.529 61.568 62.100 -0.004 0.000 0.949 148 T CB 1.154 70.019 68.868 -0.005 0.000 1.093 148 T HN 0.575 nan 8.240 nan 0.000 0.545 149 E N -0.116 120.083 120.200 -0.001 0.000 2.110 149 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 149 E C 2.104 178.705 176.600 0.001 0.000 0.988 149 E CA 0.932 57.333 56.400 0.001 0.000 0.804 149 E CB -0.057 29.644 29.700 0.001 0.000 0.745 149 E HN 0.668 nan 8.360 nan 0.000 0.458 150 K N 0.835 121.235 120.400 -0.001 0.000 2.057 150 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 150 K C 1.586 178.185 176.600 -0.001 0.000 1.050 150 K CA 1.562 57.849 56.287 -0.001 0.000 0.935 150 K CB 0.125 32.624 32.500 -0.002 0.000 0.715 150 K HN -0.005 nan 8.250 nan 0.000 0.439 151 D N 0.304 120.701 120.400 -0.005 0.000 2.123 151 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 151 D C 1.980 178.278 176.300 -0.003 0.000 0.992 151 D CA 1.008 55.002 54.000 -0.009 0.000 0.833 151 D CB -0.117 40.674 40.800 -0.014 0.000 0.954 151 D HN 0.281 nan 8.370 nan 0.000 0.455 152 R N 0.835 121.336 120.500 0.002 0.000 2.081 152 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 152 R C 1.887 178.196 176.300 0.016 0.000 1.131 152 R CA 1.120 57.225 56.100 0.009 0.000 0.960 152 R CB 0.149 30.454 30.300 0.007 0.000 0.856 152 R HN -0.024 nan 8.270 nan 0.000 0.436 153 E N 0.759 120.967 120.200 0.013 0.000 2.110 153 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 153 E C 1.822 178.437 176.600 0.025 0.000 0.988 153 E CA 1.334 57.743 56.400 0.016 0.000 0.804 153 E CB -0.048 29.659 29.700 0.011 0.000 0.745 153 E HN 0.530 nan 8.360 nan 0.000 0.458 154 E N 0.273 120.486 120.200 0.022 0.000 2.106 154 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 154 E C 2.181 178.818 176.600 0.062 0.000 0.984 154 E CA 0.425 56.844 56.400 0.032 0.000 0.806 154 E CB 0.009 29.715 29.700 0.010 0.000 0.750 154 E HN -0.015 nan 8.360 nan 0.000 0.458 155 R N 1.883 122.410 120.500 0.046 0.000 2.092 155 R HA -0.132 4.208 4.340 -0.001 0.000 0.231 155 R C 1.631 178.009 176.300 0.131 0.000 1.119 155 R CA 1.486 57.633 56.100 0.078 0.000 0.970 155 R CB -0.038 30.283 30.300 0.035 0.000 0.864 155 R HN 0.049 nan 8.270 nan 0.000 0.440 156 K N 0.536 120.983 120.400 0.078 0.000 2.057 156 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 156 K C 2.233 178.865 176.600 0.053 0.000 1.050 156 K CA 1.567 57.890 56.287 0.059 0.000 0.935 156 K CB -0.128 32.392 32.500 0.033 0.000 0.715 156 K HN 0.112 nan 8.250 nan 0.000 0.439 157 K N 0.475 120.910 120.400 0.059 0.000 2.097 157 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 157 K C 2.014 178.641 176.600 0.046 0.000 1.050 157 K CA 1.130 57.441 56.287 0.040 0.000 0.938 157 K CB -0.143 32.383 32.500 0.043 0.000 0.718 157 K HN 0.045 nan 8.250 nan 0.000 0.442 158 F N 1.733 121.656 119.950 -0.045 0.000 2.095 158 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 158 F C 1.593 177.337 175.800 -0.093 0.000 1.104 158 F CA 1.440 59.401 58.000 -0.064 0.000 1.232 158 F CB -0.225 38.741 39.000 -0.057 0.000 0.987 158 F HN -0.046 nan 8.300 nan 0.000 0.475 159 L N -0.284 120.854 121.223 -0.142 0.000 2.275 159 L HA -0.108 4.232 4.340 -0.001 0.000 0.215 159 L C 2.401 179.129 176.870 -0.238 0.000 1.119 159 L CA 1.126 55.818 54.840 -0.247 0.000 0.790 159 L CB -0.456 41.604 42.059 0.001 0.000 0.919 159 L HN 0.111 nan 8.230 nan 0.000 0.443 160 R N -0.723 119.684 120.500 -0.156 0.000 2.146 160 R HA 0.026 4.365 4.340 -0.001 0.000 0.206 160 R C 1.833 178.048 176.300 -0.142 0.000 1.049 160 R CA 0.509 56.538 56.100 -0.119 0.000 1.029 160 R CB 0.186 30.453 30.300 -0.055 0.000 0.949 160 R HN 0.305 nan 8.270 nan 0.000 0.471 161 E N -0.264 119.846 120.200 -0.151 0.000 2.307 161 E HA 0.018 4.367 4.350 -0.001 0.000 0.195 161 E C 1.552 178.042 176.600 -0.184 0.000 0.975 161 E CA 0.363 56.686 56.400 -0.129 0.000 0.878 161 E CB 0.671 30.329 29.700 -0.070 0.000 0.845 161 E HN 0.006 nan 8.360 nan 0.000 0.488 162 V N 0.847 120.579 119.914 -0.304 0.000 2.398 162 V HA -0.115 4.005 4.120 -0.001 0.000 0.236 162 V C 2.241 178.035 176.094 -0.499 0.000 1.054 162 V CA 1.312 63.395 62.300 -0.363 0.000 1.060 162 V CB 0.029 31.611 31.823 -0.402 0.000 0.707 162 V HN 0.203 nan 8.190 nan 0.000 0.480 163 V N -2.288 117.129 119.914 -0.828 0.000 3.235 163 V HA 0.180 4.300 4.120 -0.001 0.000 0.259 163 V C 1.087 176.665 176.094 -0.859 0.000 1.133 163 V CA 0.503 62.214 62.300 -0.982 0.000 1.128 163 V CB -1.076 29.862 31.823 -1.476 0.000 0.757 163 V HN 0.699 nan 8.190 nan 0.000 0.469 164 K N -0.990 119.086 120.400 -0.541 0.000 3.071 164 K HA -0.242 4.077 4.320 -0.001 0.000 0.265 164 K C 0.249 176.780 176.600 -0.116 0.000 1.060 164 K CA 1.107 57.231 56.287 -0.271 0.000 0.767 164 K CB -2.050 30.344 32.500 -0.176 0.000 1.241 164 K HN 0.595 nan 8.250 nan 0.000 0.486 165 Y N 0.013 120.216 120.300 -0.161 0.000 2.511 165 Y HA 0.148 4.698 4.550 -0.001 0.000 0.279 165 Y C 0.972 176.823 175.900 -0.082 0.000 1.157 165 Y CA 0.182 58.210 58.100 -0.119 0.000 1.300 165 Y CB 0.433 38.809 38.460 -0.139 0.000 1.052 165 Y HN -0.016 nan 8.280 nan 0.000 0.529 166 K N -0.090 120.343 120.400 0.056 0.000 2.444 166 K HA 0.559 4.879 4.320 -0.001 0.000 0.252 166 K C -0.779 175.819 176.600 -0.003 0.000 0.993 166 K CA -0.666 55.636 56.287 0.025 0.000 0.847 166 K CB 2.533 35.045 32.500 0.020 0.000 1.340 166 K HN -0.035 nan 8.250 nan 0.000 0.446 167 L N 0.000 121.223 121.223 -0.000 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 167 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 167 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502