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 1mq0_1_A DATA FIRST_RESID 13 DATA SEQUENCE ECVQQLLVCS QEAKQSAYCP YSHFPVGAAL LTQEGRIFKG CNIENACYPL DATA SEQUENCE GICAERTAIQ KAVSEGYKDF RAIAIASDMQ DDFISPCGAC RQVMREFGTN DATA SEQUENCE WPVYMTKPDG TYIVMTVQEL LPSSFGPEDL 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.588 176.600 -0.019 0.000 1.382 13 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 13 E CB 0.000 nan 29.700 nan 0.000 0.812 14 C N 0.781 120.050 119.300 -0.051 0.000 3.086 14 C HA 0.685 5.145 4.460 0.000 0.000 0.396 14 C C 1.662 176.565 174.990 -0.146 0.000 1.056 14 C CA 0.120 59.098 59.018 -0.067 0.000 1.078 14 C CB 0.348 nan 27.740 nan 0.000 1.467 14 C HN 1.115 nan 8.230 nan 0.000 0.580 15 V N 1.896 121.698 119.914 -0.186 0.000 2.231 15 V HA -0.265 3.855 4.120 0.000 0.000 0.248 15 V C 2.684 178.632 176.094 -0.242 0.000 1.054 15 V CA 3.218 65.312 62.300 -0.343 0.000 1.015 15 V CB -0.495 31.167 31.823 -0.268 0.000 0.638 15 V HN 1.106 nan 8.190 nan 0.000 0.444 16 Q N 0.330 120.061 119.800 -0.116 0.000 2.118 16 Q HA -0.314 4.026 4.340 0.000 0.000 0.211 16 Q C 2.302 178.248 176.000 -0.089 0.000 0.998 16 Q CA 3.415 59.175 55.803 -0.072 0.000 0.872 16 Q CB -0.847 27.872 28.738 -0.031 0.000 0.925 16 Q HN 0.732 nan 8.270 nan 0.000 0.414 17 Q N 0.190 119.935 119.800 -0.092 0.000 2.077 17 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 17 Q C 2.222 178.159 176.000 -0.105 0.000 0.989 17 Q CA 1.985 57.737 55.803 -0.086 0.000 0.853 17 Q CB -1.113 27.578 28.738 -0.078 0.000 0.907 17 Q HN 0.613 nan 8.270 nan 0.000 0.418 18 L N -0.045 121.084 121.223 -0.157 0.000 2.141 18 L HA -0.106 4.234 4.340 0.000 0.000 0.209 18 L C 3.195 179.978 176.870 -0.144 0.000 1.094 18 L CA 1.203 55.941 54.840 -0.171 0.000 0.763 18 L CB -0.925 40.961 42.059 -0.288 0.000 0.908 18 L HN 0.594 nan 8.230 nan 0.000 0.437 19 L N -0.261 120.872 121.223 -0.151 0.000 2.027 19 L HA -0.104 4.236 4.340 0.000 0.000 0.206 19 L C 2.713 179.555 176.870 -0.047 0.000 1.074 19 L CA 2.365 57.154 54.840 -0.085 0.000 0.745 19 L CB -1.778 40.248 42.059 -0.055 0.000 0.898 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 V N -3.874 116.012 119.914 -0.048 0.000 2.453 20 V HA -0.232 3.888 4.120 0.000 0.000 0.247 20 V C 2.443 178.513 176.094 -0.039 0.000 1.048 20 V CA 1.616 63.895 62.300 -0.035 0.000 1.049 20 V CB -1.553 30.250 31.823 -0.033 0.000 0.672 20 V HN 0.620 nan 8.190 nan 0.000 0.457 21 C N 1.923 121.193 119.300 -0.050 0.000 2.425 21 C HA -0.077 4.383 4.460 0.000 0.000 0.277 21 C C 3.380 178.347 174.990 -0.038 0.000 1.280 21 C CA 1.751 60.740 59.018 -0.049 0.000 1.744 21 C CB -1.087 26.617 27.740 -0.060 0.000 1.989 21 C HN 0.857 nan 8.230 nan 0.000 0.491 22 S N -0.114 115.563 115.700 -0.037 0.000 2.428 22 S HA -0.176 4.294 4.470 0.000 0.000 0.230 22 S C 1.672 176.259 174.600 -0.022 0.000 1.014 22 S CA 1.252 59.438 58.200 -0.023 0.000 0.957 22 S CB -0.426 62.764 63.200 -0.017 0.000 0.784 22 S HN 0.616 nan 8.310 nan 0.000 0.499 23 Q N 1.470 121.256 119.800 -0.025 0.000 2.123 23 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 23 Q C 1.998 177.983 176.000 -0.027 0.000 0.966 23 Q CA 1.677 57.466 55.803 -0.024 0.000 0.845 23 Q CB -0.214 28.511 28.738 -0.020 0.000 0.907 23 Q HN 0.788 nan 8.270 nan 0.000 0.439 24 E N -0.414 119.770 120.200 -0.026 0.000 2.072 24 E HA -0.132 4.218 4.350 0.000 0.000 0.190 24 E C 1.951 178.539 176.600 -0.021 0.000 0.982 24 E CA 0.771 57.156 56.400 -0.025 0.000 0.803 24 E CB -0.251 29.433 29.700 -0.028 0.000 0.755 24 E HN 0.417 nan 8.360 nan 0.000 0.453 25 A N 2.270 125.078 122.820 -0.020 0.000 1.958 25 A HA -0.296 4.024 4.320 0.000 0.000 0.221 25 A C 2.116 179.693 177.584 -0.011 0.000 1.178 25 A CA 1.950 53.980 52.037 -0.012 0.000 0.642 25 A CB -0.586 18.409 19.000 -0.008 0.000 0.816 25 A HN 0.128 nan 8.150 nan 0.000 0.453 26 K N -0.322 120.065 120.400 -0.021 0.000 2.280 26 K HA -0.198 4.122 4.320 0.000 0.000 0.202 26 K C 1.990 178.573 176.600 -0.028 0.000 1.047 26 K CA 1.487 57.754 56.287 -0.033 0.000 0.942 26 K CB -0.194 32.272 32.500 -0.056 0.000 0.739 26 K HN 0.699 nan 8.250 nan 0.000 0.457 27 Q N -0.345 119.443 119.800 -0.020 0.000 2.224 27 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 27 Q C 1.521 177.521 176.000 0.001 0.000 0.970 27 Q CA 1.359 57.154 55.803 -0.014 0.000 0.865 27 Q CB 0.206 28.936 28.738 -0.013 0.000 0.922 27 Q HN 0.214 nan 8.270 nan 0.000 0.445 28 S N 0.477 116.183 115.700 0.009 0.000 2.593 28 S HA 0.199 4.669 4.470 0.000 0.000 0.217 28 S C 0.561 175.193 174.600 0.054 0.000 0.966 28 S CA -0.123 58.095 58.200 0.029 0.000 0.914 28 S CB 0.191 63.405 63.200 0.024 0.000 0.776 28 S HN 0.375 nan 8.310 nan 0.000 0.523 29 A N 1.767 124.609 122.820 0.036 0.000 2.584 29 A HA 0.096 4.416 4.320 0.000 0.000 0.239 29 A C -0.321 177.316 177.584 0.088 0.000 1.043 29 A CA 0.474 52.539 52.037 0.047 0.000 0.756 29 A CB -0.399 18.598 19.000 -0.005 0.000 0.963 29 A HN 0.482 nan 8.150 nan 0.000 0.511 30 Y N 3.495 123.792 120.300 -0.004 0.000 2.721 30 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 30 Y C 0.319 176.216 175.900 -0.005 0.000 1.003 30 Y CA -1.232 56.864 58.100 -0.005 0.000 1.275 30 Y CB 0.866 39.334 38.460 0.015 0.000 1.097 30 Y HN 0.840 nan 8.280 nan 0.000 0.514 31 C N 5.153 124.220 119.300 -0.390 0.000 3.206 31 C HA 0.400 4.860 4.460 0.000 0.000 0.206 31 C C -1.567 173.089 174.990 -0.556 0.000 1.836 31 C CA -1.554 57.250 59.018 -0.357 0.000 1.382 31 C CB -0.284 27.369 27.740 -0.145 0.000 2.405 31 C HN 0.623 nan 8.230 nan 0.000 0.516 32 P HA -0.133 nan 4.420 nan 0.000 0.228 32 P C 0.687 177.292 177.300 -1.160 0.000 1.151 32 P CA 1.454 63.993 63.100 -0.935 0.000 0.770 32 P CB 0.026 31.177 31.700 -0.915 0.000 0.786 33 Y N 0.850 120.828 120.300 -0.537 0.000 2.301 33 Y HA -0.036 4.514 4.550 0.000 0.000 0.295 33 Y C 2.991 178.655 175.900 -0.394 0.000 1.126 33 Y CA 1.423 59.293 58.100 -0.384 0.000 1.154 33 Y CB -0.940 37.336 38.460 -0.308 0.000 1.075 33 Y HN 0.031 nan 8.280 nan 0.000 0.534 34 S N -2.129 113.434 115.700 -0.230 0.000 2.458 34 S HA -0.074 4.396 4.470 0.000 0.000 0.223 34 S C 0.418 175.044 174.600 0.043 0.000 1.019 34 S CA 0.667 58.818 58.200 -0.082 0.000 0.937 34 S CB -0.376 62.800 63.200 -0.040 0.000 0.788 34 S HN 0.547 nan 8.310 nan 0.000 0.511 35 H N -0.501 118.572 119.070 0.005 0.000 2.958 35 H HA -0.171 4.385 4.556 0.000 0.000 0.274 35 H C -0.679 174.693 175.328 0.075 0.000 1.184 35 H CA 1.175 57.222 56.048 -0.002 0.000 1.143 35 H CB -2.013 27.747 29.762 -0.003 0.000 1.297 35 H HN 0.598 nan 8.280 nan 0.000 0.356 36 F N 2.526 122.473 119.950 -0.005 0.000 2.310 36 F HA 0.406 4.933 4.527 0.000 0.000 0.365 36 F C -2.346 173.444 175.800 -0.017 0.000 1.080 36 F CA -2.315 55.683 58.000 -0.003 0.000 1.187 36 F CB 1.000 39.992 39.000 -0.013 0.000 1.465 36 F HN -0.238 nan 8.300 nan 0.000 0.496 37 P HA 0.255 nan 4.420 nan 0.000 0.271 37 P C -1.200 175.910 177.300 -0.317 0.000 1.216 37 P CA -0.038 62.931 63.100 -0.218 0.000 0.776 37 P CB 1.424 33.026 31.700 -0.162 0.000 0.881 38 V N 2.235 122.064 119.914 -0.142 0.000 2.808 38 V HA 0.768 4.888 4.120 0.000 0.000 0.308 38 V C 0.312 176.384 176.094 -0.037 0.000 1.099 38 V CA -0.570 61.671 62.300 -0.097 0.000 0.920 38 V CB 2.293 34.120 31.823 0.006 0.000 1.014 38 V HN 0.729 nan 8.190 nan 0.000 0.425 39 G N 1.742 110.524 108.800 -0.030 0.000 2.519 39 G HA2 0.887 4.847 3.960 0.000 0.000 0.307 39 G HA3 0.887 4.847 3.960 0.000 0.000 0.307 39 G C -1.067 173.835 174.900 0.004 0.000 1.266 39 G CA -0.324 44.769 45.100 -0.011 0.000 0.970 39 G HN 1.233 nan 8.290 nan 0.000 0.481 40 A N -0.387 122.438 122.820 0.008 0.000 2.449 40 A HA 0.902 5.222 4.320 0.000 0.000 0.302 40 A C -0.460 177.130 177.584 0.010 0.000 1.048 40 A CA -0.196 51.849 52.037 0.013 0.000 0.708 40 A CB 1.841 20.851 19.000 0.017 0.000 1.274 40 A HN 2.109 nan 8.150 nan 0.000 0.410 41 A N 2.218 125.044 122.820 0.010 0.000 2.410 41 A HA 0.624 4.944 4.320 0.000 0.000 0.289 41 A C -0.961 176.638 177.584 0.025 0.000 1.200 41 A CA -0.216 51.824 52.037 0.005 0.000 0.751 41 A CB 0.447 19.432 19.000 -0.024 0.000 1.161 41 A HN 1.037 nan 8.150 nan 0.000 0.459 42 L N 4.006 125.250 121.223 0.036 0.000 2.264 42 L HA 0.460 4.800 4.340 0.000 0.000 0.289 42 L C -0.800 176.115 176.870 0.075 0.000 1.044 42 L CA -0.615 54.240 54.840 0.025 0.000 0.807 42 L CB 0.946 42.917 42.059 -0.148 0.000 1.192 42 L HN 0.714 nan 8.230 nan 0.000 0.425 43 L N 5.490 126.772 121.223 0.098 0.000 2.264 43 L HA 0.364 4.704 4.340 0.000 0.000 0.289 43 L C 0.354 177.320 176.870 0.159 0.000 1.044 43 L CA -0.348 54.553 54.840 0.101 0.000 0.807 43 L CB 1.648 43.753 42.059 0.077 0.000 1.192 43 L HN 0.686 nan 8.230 nan 0.000 0.425 44 T N 0.888 115.552 114.554 0.183 0.000 2.847 44 T HA 0.289 4.639 4.350 0.000 0.000 0.279 44 T C 1.139 175.931 174.700 0.154 0.000 0.984 44 T CA 0.287 62.533 62.100 0.243 0.000 0.988 44 T CB 1.350 70.408 68.868 0.318 0.000 1.040 44 T HN 0.674 nan 8.240 nan 0.000 0.528 45 Q N 0.557 120.428 119.800 0.117 0.000 2.030 45 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 45 Q C 2.090 178.143 176.000 0.089 0.000 0.986 45 Q CA 2.536 58.381 55.803 0.071 0.000 0.843 45 Q CB -1.615 27.136 28.738 0.022 0.000 0.904 45 Q HN 0.944 nan 8.270 nan 0.000 0.420 46 E N -0.739 119.542 120.200 0.134 0.000 2.208 46 E HA 0.048 4.398 4.350 0.000 0.000 0.202 46 E C 1.503 178.158 176.600 0.091 0.000 1.014 46 E CA 1.647 58.127 56.400 0.133 0.000 0.819 46 E CB -0.344 29.506 29.700 0.249 0.000 0.735 46 E HN 0.958 nan 8.360 nan 0.000 0.469 47 G N -0.284 108.565 108.800 0.082 0.000 2.192 47 G HA2 -0.290 3.670 3.960 0.000 0.000 0.193 47 G HA3 -0.290 3.670 3.960 0.000 0.000 0.193 47 G C 0.240 175.137 174.900 -0.004 0.000 0.999 47 G CA -0.060 45.062 45.100 0.036 0.000 0.659 47 G HN 0.257 nan 8.290 nan 0.000 0.503 48 R N 0.458 120.948 120.500 -0.016 0.000 2.441 48 R HA 0.680 5.020 4.340 0.000 0.000 0.284 48 R C -0.055 176.152 176.300 -0.156 0.000 1.070 48 R CA -0.369 55.639 56.100 -0.154 0.000 1.047 48 R CB 0.267 30.396 30.300 -0.285 0.000 1.016 48 R HN 0.241 nan 8.270 nan 0.000 0.477 49 I N 4.106 124.524 120.570 -0.254 0.000 2.493 49 I HA 0.312 4.482 4.170 0.000 0.000 0.298 49 I C -0.924 174.996 176.117 -0.328 0.000 0.998 49 I CA -0.748 60.453 61.300 -0.164 0.000 1.137 49 I CB 1.510 39.439 38.000 -0.119 0.000 1.310 49 I HN 0.501 nan 8.210 nan 0.000 0.445 50 F N 4.165 124.030 119.950 -0.142 0.000 2.477 50 F HA 0.502 5.029 4.527 0.000 0.000 0.335 50 F C 0.550 176.289 175.800 -0.101 0.000 1.130 50 F CA -0.565 57.353 58.000 -0.136 0.000 0.948 50 F CB 1.439 40.337 39.000 -0.169 0.000 1.154 50 F HN 0.411 nan 8.300 nan 0.000 0.439 51 K N 1.540 121.975 120.400 0.058 0.000 2.098 51 K HA 0.904 5.224 4.320 0.000 0.000 0.261 51 K C -0.028 176.599 176.600 0.045 0.000 0.987 51 K CA -0.257 56.047 56.287 0.028 0.000 0.916 51 K CB 1.169 33.663 32.500 -0.009 0.000 1.039 51 K HN 1.007 nan 8.250 nan 0.000 0.455 52 G N -0.861 107.955 108.800 0.027 0.000 2.704 52 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 52 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 52 G C -0.595 174.319 174.900 0.023 0.000 1.421 52 G CA 0.074 45.191 45.100 0.027 0.000 0.870 52 G HN 1.595 nan 8.290 nan 0.000 0.492 53 C N -0.073 119.245 119.300 0.031 0.000 3.285 53 C HA 0.829 5.289 4.460 0.000 0.000 0.320 53 C C -0.342 174.678 174.990 0.050 0.000 1.411 53 C CA -1.512 57.526 59.018 0.033 0.000 1.429 53 C CB 1.460 29.221 27.740 0.034 0.000 1.812 53 C HN 0.906 nan 8.230 nan 0.000 0.454 54 N N 0.489 119.221 118.700 0.054 0.000 2.529 54 N HA 0.513 5.253 4.740 0.000 0.000 0.278 54 N C -1.152 174.422 175.510 0.107 0.000 1.146 54 N CA -0.241 52.852 53.050 0.072 0.000 0.980 54 N CB 0.762 39.293 38.487 0.074 0.000 1.124 54 N HN 0.843 nan 8.380 nan 0.000 0.458 55 I N 0.803 121.452 120.570 0.131 0.000 2.521 55 I HA 0.157 4.327 4.170 0.000 0.000 0.277 55 I C 0.091 176.355 176.117 0.245 0.000 1.054 55 I CA -0.508 60.929 61.300 0.230 0.000 1.117 55 I CB 1.122 39.216 38.000 0.157 0.000 1.217 55 I HN 0.402 nan 8.210 nan 0.000 0.469 56 E N 4.532 124.912 120.200 0.300 0.000 2.342 56 E HA 0.314 4.664 4.350 0.000 0.000 0.257 56 E C -0.415 176.388 176.600 0.338 0.000 1.150 56 E CA -0.559 55.975 56.400 0.222 0.000 0.926 56 E CB 1.137 30.938 29.700 0.168 0.000 1.074 56 E HN 0.429 nan 8.360 nan 0.000 0.449 57 N N -0.794 117.967 118.700 0.102 0.000 2.284 57 N HA 0.199 4.939 4.740 0.000 0.000 0.289 57 N C -0.075 175.253 175.510 -0.304 0.000 1.179 57 N CA -0.076 53.011 53.050 0.062 0.000 0.774 57 N CB 1.826 40.344 38.487 0.053 0.000 1.548 57 N HN 0.450 nan 8.380 nan 0.000 0.473 58 A N 1.603 124.295 122.820 -0.213 0.000 1.986 58 A HA -0.110 4.210 4.320 0.000 0.000 0.220 58 A C 1.229 178.683 177.584 -0.216 0.000 1.171 58 A CA 1.095 52.940 52.037 -0.319 0.000 0.640 58 A CB -0.553 18.451 19.000 0.007 0.000 0.811 58 A HN 0.605 nan 8.150 nan 0.000 0.451 59 C N 0.074 119.316 119.300 -0.097 0.000 2.135 59 C HA 0.530 4.990 4.460 0.000 0.000 0.345 59 C C 1.429 176.443 174.990 0.040 0.000 1.067 59 C CA -0.999 57.989 59.018 -0.051 0.000 1.517 59 C CB -2.489 25.233 27.740 -0.030 0.000 1.923 59 C HN 0.639 nan 8.230 nan 0.000 0.466 60 Y N 3.367 123.551 120.300 -0.194 0.000 2.073 60 Y HA -0.250 4.300 4.550 0.000 0.000 0.270 60 Y C -0.033 175.819 175.900 -0.079 0.000 1.226 60 Y CA 1.558 59.568 58.100 -0.149 0.000 1.117 60 Y CB -1.283 37.110 38.460 -0.112 0.000 0.939 60 Y HN 0.545 nan 8.280 nan 0.000 0.504 61 P HA -0.188 nan 4.420 nan 0.000 0.220 61 P C 0.805 178.128 177.300 0.038 0.000 1.144 61 P CA 1.454 64.588 63.100 0.056 0.000 0.800 61 P CB -0.110 31.608 31.700 0.030 0.000 0.772 62 L N -2.413 118.831 121.223 0.035 0.000 2.611 62 L HA 0.217 4.557 4.340 0.000 0.000 0.229 62 L C 1.517 178.411 176.870 0.039 0.000 1.137 62 L CA -0.449 54.410 54.840 0.031 0.000 0.901 62 L CB -0.718 41.356 42.059 0.026 0.000 1.098 62 L HN -0.011 nan 8.230 nan 0.000 0.456 63 G N 0.390 109.211 108.800 0.035 0.000 2.525 63 G HA2 0.391 4.351 3.960 0.000 0.000 0.276 63 G HA3 0.391 4.351 3.960 0.000 0.000 0.276 63 G C -0.875 174.054 174.900 0.048 0.000 1.388 63 G CA -0.087 45.042 45.100 0.047 0.000 1.050 63 G HN 0.001 nan 8.290 nan 0.000 0.520 64 I N -2.277 118.327 120.570 0.057 0.000 2.842 64 I HA 0.386 4.556 4.170 0.000 0.000 0.297 64 I C -0.382 175.768 176.117 0.056 0.000 1.380 64 I CA -0.793 60.539 61.300 0.053 0.000 1.018 64 I CB 1.356 39.388 38.000 0.053 0.000 1.311 64 I HN 0.611 nan 8.210 nan 0.000 0.439 65 C N 4.456 123.787 119.300 0.052 0.000 2.500 65 C HA 0.641 5.101 4.460 0.000 0.000 0.367 65 C C 2.042 177.063 174.990 0.052 0.000 1.283 65 C CA 0.237 59.288 59.018 0.056 0.000 2.456 65 C CB 0.729 28.502 27.740 0.055 0.000 2.457 65 C HN 0.939 nan 8.230 nan 0.000 0.632 66 A N 0.803 123.654 122.820 0.052 0.000 1.902 66 A HA -0.144 4.176 4.320 0.000 0.000 0.217 66 A C 1.875 179.476 177.584 0.029 0.000 1.181 66 A CA 1.895 53.956 52.037 0.039 0.000 0.623 66 A CB -0.511 18.510 19.000 0.035 0.000 0.818 66 A HN 0.939 nan 8.150 nan 0.000 0.443 67 E N 0.005 120.224 120.200 0.032 0.000 2.077 67 E HA -0.150 4.200 4.350 0.000 0.000 0.193 67 E C 2.272 178.880 176.600 0.014 0.000 0.989 67 E CA 1.327 57.740 56.400 0.022 0.000 0.800 67 E CB -0.204 29.513 29.700 0.029 0.000 0.746 67 E HN 0.528 nan 8.360 nan 0.000 0.452 68 R N 0.282 120.801 120.500 0.031 0.000 2.075 68 R HA -0.018 4.322 4.340 0.000 0.000 0.232 68 R C 2.306 178.612 176.300 0.010 0.000 1.126 68 R CA 1.555 57.675 56.100 0.034 0.000 0.963 68 R CB -1.017 29.315 30.300 0.053 0.000 0.858 68 R HN 0.201 nan 8.270 nan 0.000 0.435 69 T N 1.751 116.315 114.554 0.017 0.000 2.684 69 T HA -0.149 4.201 4.350 0.000 0.000 0.267 69 T C 2.061 176.754 174.700 -0.012 0.000 1.036 69 T CA 1.744 63.851 62.100 0.013 0.000 1.148 69 T CB -0.265 68.620 68.868 0.028 0.000 0.863 69 T HN 0.414 nan 8.240 nan 0.000 0.436 70 A N 1.020 123.828 122.820 -0.021 0.000 1.873 70 A HA -0.001 4.319 4.320 0.000 0.000 0.215 70 A C 2.316 179.793 177.584 -0.177 0.000 1.186 70 A CA 1.220 53.230 52.037 -0.046 0.000 0.616 70 A CB -0.795 18.189 19.000 -0.027 0.000 0.823 70 A HN 0.505 nan 8.150 nan 0.000 0.442 71 I N -0.511 119.932 120.570 -0.211 0.000 2.163 71 I HA -0.343 3.827 4.170 0.000 0.000 0.243 71 I C 2.836 178.778 176.117 -0.291 0.000 1.085 71 I CA 1.747 62.828 61.300 -0.365 0.000 1.347 71 I CB -0.464 37.406 38.000 -0.216 0.000 1.044 71 I HN 0.442 nan 8.210 nan 0.000 0.408 72 Q N 0.440 120.156 119.800 -0.140 0.000 2.084 72 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 72 Q C 2.230 178.160 176.000 -0.117 0.000 0.978 72 Q CA 1.590 57.343 55.803 -0.084 0.000 0.844 72 Q CB -0.170 28.560 28.738 -0.014 0.000 0.898 72 Q HN 0.390 nan 8.270 nan 0.000 0.426 73 K N 0.596 120.920 120.400 -0.127 0.000 1.991 73 K HA -0.211 4.109 4.320 0.000 0.000 0.212 73 K C 2.088 178.491 176.600 -0.328 0.000 1.049 73 K CA 1.292 57.522 56.287 -0.096 0.000 0.932 73 K CB -0.243 32.278 32.500 0.035 0.000 0.717 73 K HN 0.178 nan 8.250 nan 0.000 0.441 74 A N 0.867 123.203 122.820 -0.807 0.000 1.849 74 A HA -0.195 4.125 4.320 0.000 0.000 0.217 74 A C 2.309 179.632 177.584 -0.435 0.000 1.202 74 A CA 2.251 53.465 52.037 -1.371 0.000 0.629 74 A CB -1.143 17.138 19.000 -1.198 0.000 0.834 74 A HN 0.213 nan 8.150 nan 0.000 0.447 75 V N 1.083 120.848 119.914 -0.248 0.000 2.278 75 V HA -0.313 3.807 4.120 0.000 0.000 0.251 75 V C 2.989 179.054 176.094 -0.049 0.000 1.062 75 V CA 2.717 64.941 62.300 -0.127 0.000 1.038 75 V CB -1.141 30.584 31.823 -0.163 0.000 0.646 75 V HN 0.882 nan 8.190 nan 0.000 0.447 76 S N -0.380 115.293 115.700 -0.046 0.000 2.465 76 S HA -0.204 4.266 4.470 0.000 0.000 0.241 76 S C 1.617 176.245 174.600 0.047 0.000 1.000 76 S CA 1.685 59.890 58.200 0.007 0.000 0.964 76 S CB -0.326 62.881 63.200 0.012 0.000 0.763 76 S HN 0.595 nan 8.310 nan 0.000 0.512 77 E N 0.570 120.817 120.200 0.077 0.000 2.463 77 E HA 0.372 4.722 4.350 0.000 0.000 0.193 77 E C 1.217 177.963 176.600 0.244 0.000 1.041 77 E CA 0.394 56.929 56.400 0.225 0.000 0.879 77 E CB 0.079 30.017 29.700 0.397 0.000 0.997 77 E HN 0.623 nan 8.360 nan 0.000 0.478 78 G N -0.239 108.611 108.800 0.085 0.000 2.194 78 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 78 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 78 G C -0.376 174.386 174.900 -0.230 0.000 0.987 78 G CA 0.042 45.086 45.100 -0.093 0.000 0.635 78 G HN 0.189 nan 8.290 nan 0.000 0.520 79 Y N 0.820 121.057 120.300 -0.105 0.000 2.367 79 Y HA 0.629 5.179 4.550 0.000 0.000 0.342 79 Y C 1.235 176.930 175.900 -0.341 0.000 0.979 79 Y CA -0.588 57.423 58.100 -0.148 0.000 1.161 79 Y CB 1.456 39.904 38.460 -0.020 0.000 1.155 79 Y HN 0.041 nan 8.280 nan 0.000 0.503 80 K N 1.786 121.913 120.400 -0.455 0.000 2.501 80 K HA 0.086 4.406 4.320 0.000 0.000 0.204 80 K C -0.183 175.730 176.600 -1.146 0.000 1.067 80 K CA 0.148 55.950 56.287 -0.808 0.000 1.060 80 K CB 0.492 32.846 32.500 -0.242 0.000 0.873 80 K HN 0.750 nan 8.250 nan 0.000 0.540 81 D N 0.199 119.937 120.400 -1.102 0.000 2.188 81 D HA -0.036 4.604 4.640 0.000 0.000 0.239 81 D C -0.280 175.408 176.300 -1.021 0.000 1.059 81 D CA 0.121 53.656 54.000 -0.775 0.000 0.931 81 D CB -0.143 40.456 40.800 -0.335 0.000 1.011 81 D HN -0.101 nan 8.370 nan 0.000 0.424 82 F N -1.991 117.759 119.950 -0.333 0.000 2.153 82 F HA 0.082 4.609 4.527 0.000 0.000 0.517 82 F C 1.224 176.816 175.800 -0.346 0.000 1.285 82 F CA -0.156 57.550 58.000 -0.490 0.000 1.659 82 F CB -1.512 36.793 39.000 -1.158 0.000 2.655 82 F HN 0.353 nan 8.300 nan 0.000 0.724 83 R N 0.389 120.962 120.500 0.123 0.000 2.237 83 R HA 0.824 5.164 4.340 0.000 0.000 0.195 83 R C 0.810 177.330 176.300 0.366 0.000 0.956 83 R CA 1.827 58.041 56.100 0.190 0.000 1.029 83 R CB 0.513 nan 30.300 nan 0.000 0.972 83 R HN 2.308 nan 8.270 nan 0.000 0.493 84 A N -1.185 121.916 122.820 0.469 0.000 2.489 84 A HA 0.637 4.957 4.320 0.000 0.000 0.293 84 A C -1.782 176.095 177.584 0.488 0.000 1.004 84 A CA -0.011 52.372 52.037 0.577 0.000 0.626 84 A CB 0.143 19.396 19.000 0.423 0.000 1.345 84 A HN 0.756 nan 8.150 nan 0.000 0.447 85 I N -0.274 120.530 120.570 0.390 0.000 2.722 85 I HA 0.716 4.886 4.170 0.000 0.000 0.292 85 I C -0.562 175.657 176.117 0.169 0.000 1.267 85 I CA -0.559 60.881 61.300 0.233 0.000 1.036 85 I CB 1.851 39.987 38.000 0.226 0.000 1.281 85 I HN 1.480 nan 8.210 nan 0.000 0.423 86 A N 7.978 130.851 122.820 0.087 0.000 2.342 86 A HA 0.838 5.158 4.320 0.000 0.000 0.323 86 A C -1.033 176.581 177.584 0.049 0.000 1.125 86 A CA -0.584 51.496 52.037 0.071 0.000 0.785 86 A CB 1.076 20.049 19.000 -0.044 0.000 1.221 86 A HN 0.629 nan 8.150 nan 0.000 0.463 87 I N 1.128 121.738 120.570 0.066 0.000 2.562 87 I HA 0.710 4.880 4.170 0.000 0.000 0.301 87 I C 0.397 176.551 176.117 0.062 0.000 1.003 87 I CA -0.524 60.810 61.300 0.057 0.000 1.127 87 I CB 2.116 40.156 38.000 0.068 0.000 1.304 87 I HN 0.733 nan 8.210 nan 0.000 0.446 88 A N 3.517 126.357 122.820 0.033 0.000 2.539 88 A HA 0.897 5.217 4.320 0.000 0.000 0.296 88 A C -0.701 176.857 177.584 -0.042 0.000 1.073 88 A CA -0.428 51.617 52.037 0.013 0.000 0.700 88 A CB 1.920 20.918 19.000 -0.003 0.000 1.296 88 A HN 0.773 nan 8.150 nan 0.000 0.405 89 S N -0.251 115.403 115.700 -0.076 0.000 2.671 89 S HA 0.583 5.053 4.470 0.000 0.000 0.277 89 S C -0.917 173.565 174.600 -0.196 0.000 1.165 89 S CA -0.522 57.543 58.200 -0.225 0.000 0.822 89 S CB 1.376 64.416 63.200 -0.266 0.000 1.150 89 S HN 0.383 nan 8.310 nan 0.000 0.479 90 D N 0.485 120.712 120.400 -0.289 0.000 2.336 90 D HA 0.146 4.786 4.640 0.000 0.000 0.229 90 D C 0.112 176.356 176.300 -0.094 0.000 1.061 90 D CA 0.259 54.161 54.000 -0.164 0.000 0.875 90 D CB -0.161 40.542 40.800 -0.162 0.000 0.904 90 D HN 0.517 nan 8.370 nan 0.000 0.525 91 M N 0.955 120.510 119.600 -0.075 0.000 2.266 91 M HA 0.101 4.581 4.480 0.000 0.000 0.340 91 M C 1.316 177.604 176.300 -0.020 0.000 1.486 91 M CA 0.032 55.344 55.300 0.019 0.000 1.209 91 M CB 0.876 33.549 32.600 0.122 0.000 1.714 91 M HN -0.006 nan 8.290 nan 0.000 0.459 92 Q N 2.768 122.551 119.800 -0.027 0.000 2.389 92 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 92 Q C 0.455 176.403 176.000 -0.087 0.000 0.944 92 Q CA 1.538 57.309 55.803 -0.053 0.000 0.908 92 Q CB -0.715 nan 28.738 nan 0.000 1.002 92 Q HN 0.897 nan 8.270 nan 0.000 0.493 93 D N -0.155 120.202 120.400 -0.072 0.000 2.477 93 D HA 0.522 5.162 4.640 0.000 0.000 0.239 93 D C -0.011 176.216 176.300 -0.122 0.000 1.102 93 D CA 0.912 54.853 54.000 -0.098 0.000 0.901 93 D CB -0.857 nan 40.800 nan 0.000 1.026 93 D HN 1.173 nan 8.370 nan 0.000 0.515 94 D N -0.521 119.717 120.400 -0.270 0.000 10.656 94 D HA 0.273 4.913 4.640 0.000 0.000 0.311 94 D C -0.508 175.614 176.300 -0.298 0.000 3.169 94 D CA -0.636 53.192 54.000 -0.287 0.000 2.827 94 D CB -1.431 nan 40.800 nan 0.000 1.249 94 D HN 0.842 nan 8.370 nan 0.000 0.959 95 F N -0.445 119.541 119.950 0.059 0.000 2.394 95 F HA 0.656 5.183 4.527 0.000 0.000 0.340 95 F C 1.228 177.074 175.800 0.077 0.000 1.105 95 F CA -1.334 56.709 58.000 0.073 0.000 1.124 95 F CB 1.009 40.057 39.000 0.080 0.000 1.145 95 F HN 0.568 nan 8.300 nan 0.000 0.505 96 I N 1.207 121.929 120.570 0.254 0.000 2.517 96 I HA 0.235 4.405 4.170 0.000 0.000 0.285 96 I C 0.305 176.524 176.117 0.169 0.000 1.106 96 I CA -0.262 61.160 61.300 0.204 0.000 1.402 96 I CB -0.499 37.611 38.000 0.183 0.000 1.399 96 I HN 0.530 nan 8.210 nan 0.000 0.535 97 S N 6.575 122.355 115.700 0.134 0.000 2.565 97 S HA 0.737 5.207 4.470 0.000 0.000 0.290 97 S C -2.321 172.315 174.600 0.061 0.000 1.150 97 S CA -1.391 56.856 58.200 0.079 0.000 1.058 97 S CB 1.127 64.363 63.200 0.060 0.000 1.032 97 S HN 0.599 nan 8.310 nan 0.000 0.510 98 P HA 0.240 nan 4.420 nan 0.000 0.275 98 P C 0.319 177.631 177.300 0.019 0.000 1.228 98 P CA -0.563 62.552 63.100 0.024 0.000 0.786 98 P CB 0.253 31.949 31.700 -0.007 0.000 0.927 99 C N 0.284 119.599 119.300 0.025 0.000 2.595 99 C HA 0.486 4.946 4.460 0.000 0.000 0.384 99 C C 2.364 177.363 174.990 0.014 0.000 1.289 99 C CA 0.356 59.384 59.018 0.017 0.000 2.372 99 C CB -0.433 27.317 27.740 0.018 0.000 2.593 99 C HN 0.775 nan 8.230 nan 0.000 0.639 100 G N 1.206 110.012 108.800 0.010 0.000 2.503 100 G HA2 -0.096 3.864 3.960 0.000 0.000 0.221 100 G HA3 -0.096 3.864 3.960 0.000 0.000 0.221 100 G C 1.678 176.591 174.900 0.022 0.000 1.131 100 G CA 1.390 46.497 45.100 0.012 0.000 0.756 100 G HN 1.426 nan 8.290 nan 0.000 0.572 101 A N -0.159 122.675 122.820 0.024 0.000 1.902 101 A HA -0.091 4.229 4.320 0.000 0.000 0.217 101 A C 2.607 180.221 177.584 0.051 0.000 1.181 101 A CA 1.818 53.876 52.037 0.035 0.000 0.623 101 A CB -1.033 17.986 19.000 0.031 0.000 0.818 101 A HN 0.429 nan 8.150 nan 0.000 0.443 102 C N -0.849 118.479 119.300 0.045 0.000 2.429 102 C HA -0.068 4.392 4.460 0.000 0.000 0.277 102 C C 2.891 177.914 174.990 0.055 0.000 1.262 102 C CA 1.036 60.087 59.018 0.055 0.000 1.733 102 C CB -1.307 26.457 27.740 0.039 0.000 2.010 102 C HN 0.607 nan 8.230 nan 0.000 0.483 103 R N 0.286 120.803 120.500 0.027 0.000 2.096 103 R HA -0.184 4.156 4.340 0.000 0.000 0.235 103 R C 2.178 178.511 176.300 0.056 0.000 1.127 103 R CA 1.480 57.586 56.100 0.010 0.000 0.968 103 R CB -0.440 29.855 30.300 -0.008 0.000 0.861 103 R HN 0.458 nan 8.270 nan 0.000 0.440 104 Q N 0.912 120.753 119.800 0.068 0.000 2.079 104 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 104 Q C 1.981 178.056 176.000 0.125 0.000 0.974 104 Q CA 1.442 57.300 55.803 0.090 0.000 0.840 104 Q CB -0.033 28.750 28.738 0.075 0.000 0.898 104 Q HN 0.139 nan 8.270 nan 0.000 0.430 105 V N 0.117 120.121 119.914 0.149 0.000 2.453 105 V HA -0.232 3.888 4.120 0.000 0.000 0.247 105 V C 2.212 178.526 176.094 0.367 0.000 1.048 105 V CA 1.747 64.184 62.300 0.228 0.000 1.049 105 V CB -0.493 31.463 31.823 0.222 0.000 0.672 105 V HN 0.414 nan 8.190 nan 0.000 0.457 106 M N -0.164 119.630 119.600 0.324 0.000 2.080 106 M HA -0.232 4.248 4.480 0.000 0.000 0.260 106 M C 2.414 179.040 176.300 0.544 0.000 1.068 106 M CA 2.328 57.924 55.300 0.494 0.000 1.109 106 M CB -0.542 32.145 32.600 0.145 0.000 1.342 106 M HN 0.229 nan 8.290 nan 0.000 0.405 107 R N 0.913 121.583 120.500 0.282 0.000 2.105 107 R HA -0.227 4.113 4.340 0.000 0.000 0.239 107 R C 1.767 178.158 176.300 0.153 0.000 1.135 107 R CA 2.005 58.235 56.100 0.217 0.000 0.967 107 R CB -0.411 29.957 30.300 0.115 0.000 0.861 107 R HN 0.302 nan 8.270 nan 0.000 0.442 108 E N -0.450 119.783 120.200 0.054 0.000 2.267 108 E HA -0.172 4.178 4.350 0.000 0.000 0.197 108 E C 0.118 176.410 176.600 -0.513 0.000 0.998 108 E CA 1.297 57.537 56.400 -0.267 0.000 0.830 108 E CB -0.062 29.373 29.700 -0.441 0.000 0.751 108 E HN 0.558 nan 8.360 nan 0.000 0.491 109 F N -0.723 119.354 119.950 0.211 0.000 2.805 109 F HA 0.506 5.033 4.527 0.000 0.000 0.317 109 F C 0.418 176.275 175.800 0.096 0.000 1.146 109 F CA 0.148 58.215 58.000 0.112 0.000 1.265 109 F CB 1.491 40.580 39.000 0.148 0.000 0.992 109 F HN 0.105 nan 8.300 nan 0.000 0.511 110 G N 0.234 109.221 108.800 0.312 0.000 2.348 110 G HA2 0.207 4.167 3.960 0.000 0.000 0.606 110 G HA3 0.207 4.167 3.960 0.000 0.000 0.606 110 G C 0.098 175.297 174.900 0.498 0.000 1.466 110 G CA -0.232 45.075 45.100 0.345 0.000 0.950 110 G HN 0.158 nan 8.290 nan 0.000 0.657 111 T N -2.372 112.386 114.554 0.340 0.000 3.016 111 T HA 0.230 4.580 4.350 0.000 0.000 0.271 111 T C 1.187 175.983 174.700 0.161 0.000 0.968 111 T CA 0.839 63.064 62.100 0.207 0.000 0.891 111 T CB 0.236 69.168 68.868 0.108 0.000 1.149 111 T HN 0.335 nan 8.240 nan 0.000 0.524 112 N N 0.922 119.780 118.700 0.264 0.000 2.439 112 N HA 0.117 4.857 4.740 0.000 0.000 0.176 112 N C 0.870 176.512 175.510 0.221 0.000 1.029 112 N CA 0.285 53.448 53.050 0.187 0.000 0.886 112 N CB -0.099 38.486 38.487 0.163 0.000 1.057 112 N HN 0.652 nan 8.380 nan 0.000 0.437 113 W N 4.429 125.770 121.300 0.070 0.000 2.345 113 W HA 0.172 4.832 4.660 -0.000 0.000 0.346 113 W C -2.661 173.891 176.519 0.056 0.000 1.243 113 W CA -1.280 56.115 57.345 0.083 0.000 1.327 113 W CB -1.374 28.167 29.460 0.134 0.000 1.187 113 W HN -0.013 nan 8.180 nan 0.000 0.588 114 P HA 0.275 nan 4.420 nan 0.000 0.282 114 P C -0.922 176.291 177.300 -0.146 0.000 1.249 114 P CA -0.313 62.740 63.100 -0.079 0.000 0.806 114 P CB 2.087 33.760 31.700 -0.045 0.000 0.984 115 V N 4.133 123.881 119.914 -0.277 0.000 2.376 115 V HA 0.214 4.334 4.120 0.000 0.000 0.287 115 V C -0.541 175.431 176.094 -0.203 0.000 1.015 115 V CA -0.549 61.628 62.300 -0.206 0.000 0.834 115 V CB 0.633 32.300 31.823 -0.261 0.000 1.001 115 V HN 0.398 nan 8.190 nan 0.000 0.428 116 Y N 5.076 125.318 120.300 -0.098 0.000 2.556 116 Y HA 0.447 4.997 4.550 0.000 0.000 0.352 116 Y C 0.669 176.545 175.900 -0.041 0.000 1.006 116 Y CA -0.252 57.781 58.100 -0.112 0.000 1.277 116 Y CB 0.814 39.129 38.460 -0.243 0.000 1.136 116 Y HN 0.521 nan 8.280 nan 0.000 0.523 117 M N 4.188 123.833 119.600 0.074 0.000 2.105 117 M HA 0.241 4.721 4.480 0.000 0.000 0.350 117 M C 0.323 176.803 176.300 0.300 0.000 1.308 117 M CA -0.216 55.164 55.300 0.134 0.000 1.108 117 M CB 0.626 33.258 32.600 0.053 0.000 1.622 117 M HN 0.640 nan 8.290 nan 0.000 0.468 118 T N 0.818 115.578 114.554 0.343 0.000 2.870 118 T HA 0.686 5.036 4.350 0.000 0.000 0.277 118 T C -0.405 174.500 174.700 0.341 0.000 1.000 118 T CA -1.017 61.341 62.100 0.430 0.000 0.982 118 T CB 1.946 70.966 68.868 0.254 0.000 1.249 118 T HN 0.609 nan 8.240 nan 0.000 0.589 119 K N 0.405 120.944 120.400 0.232 0.000 2.435 119 K HA 0.419 4.739 4.320 0.000 0.000 0.251 119 K C -2.333 174.297 176.600 0.050 0.000 0.954 119 K CA -2.351 53.964 56.287 0.047 0.000 0.820 119 K CB 2.290 34.736 32.500 -0.091 0.000 1.292 119 K HN 0.222 nan 8.250 nan 0.000 0.436 120 P HA -0.178 nan 4.420 nan 0.000 0.223 120 P C 0.417 177.726 177.300 0.014 0.000 1.144 120 P CA 1.155 64.257 63.100 0.003 0.000 0.783 120 P CB 0.235 31.923 31.700 -0.019 0.000 0.771 121 D N -1.130 119.279 120.400 0.015 0.000 2.264 121 D HA -0.063 4.577 4.640 0.000 0.000 0.208 121 D C 1.705 178.039 176.300 0.057 0.000 0.966 121 D CA 1.614 55.627 54.000 0.022 0.000 0.864 121 D CB -0.569 40.232 40.800 0.001 0.000 0.933 121 D HN 0.152 nan 8.370 nan 0.000 0.499 122 G N -0.799 108.058 108.800 0.096 0.000 2.213 122 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 122 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 122 G C 0.588 175.630 174.900 0.237 0.000 0.991 122 G CA 0.589 45.772 45.100 0.139 0.000 0.629 122 G HN 0.593 nan 8.290 nan 0.000 0.517 123 T N 0.681 115.357 114.554 0.203 0.000 2.899 123 T HA 0.634 4.984 4.350 0.000 0.000 0.295 123 T C -0.061 174.919 174.700 0.467 0.000 1.033 123 T CA 0.720 62.956 62.100 0.227 0.000 1.084 123 T CB 0.561 69.522 68.868 0.154 0.000 0.979 123 T HN 1.386 nan 8.240 nan 0.000 0.532 124 Y N 0.770 121.275 120.300 0.341 0.000 2.725 124 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 124 Y C -1.271 174.505 175.900 -0.207 0.000 1.242 124 Y CA -1.488 56.754 58.100 0.236 0.000 1.059 124 Y CB 0.673 39.259 38.460 0.210 0.000 1.306 124 Y HN 0.565 nan 8.280 nan 0.000 0.454 125 I N 1.585 121.918 120.570 -0.395 0.000 2.730 125 I HA 0.844 5.014 4.170 0.000 0.000 0.298 125 I C -1.661 174.337 176.117 -0.198 0.000 1.089 125 I CA -0.770 60.226 61.300 -0.506 0.000 1.041 125 I CB 1.594 38.988 38.000 -1.010 0.000 1.235 125 I HN 0.959 nan 8.210 nan 0.000 0.423 126 V N 7.970 127.766 119.914 -0.197 0.000 2.656 126 V HA 0.769 4.889 4.120 0.000 0.000 0.307 126 V C -0.688 175.258 176.094 -0.248 0.000 1.051 126 V CA -0.367 61.748 62.300 -0.307 0.000 0.893 126 V CB 1.984 33.510 31.823 -0.496 0.000 0.999 126 V HN 0.964 nan 8.190 nan 0.000 0.426 127 M N 4.995 124.446 119.600 -0.247 0.000 2.433 127 M HA 0.437 4.917 4.480 0.000 0.000 0.290 127 M C -0.170 176.012 176.300 -0.197 0.000 1.173 127 M CA -0.574 54.617 55.300 -0.182 0.000 0.905 127 M CB 2.692 35.204 32.600 -0.146 0.000 1.692 127 M HN 0.822 nan 8.290 nan 0.000 0.462 128 T N -0.962 113.501 114.554 -0.153 0.000 2.860 128 T HA 0.251 4.601 4.350 0.000 0.000 0.299 128 T C 1.128 175.711 174.700 -0.194 0.000 1.045 128 T CA -0.824 61.181 62.100 -0.158 0.000 1.071 128 T CB 0.844 69.666 68.868 -0.078 0.000 0.985 128 T HN 0.423 nan 8.240 nan 0.000 0.537 129 V N 1.669 121.413 119.914 -0.284 0.000 2.324 129 V HA -0.209 3.911 4.120 0.000 0.000 0.250 129 V C 3.021 179.045 176.094 -0.116 0.000 1.060 129 V CA 2.350 64.484 62.300 -0.276 0.000 1.042 129 V CB -1.096 30.514 31.823 -0.356 0.000 0.650 129 V HN 1.007 nan 8.190 nan 0.000 0.450 130 Q N -0.339 119.422 119.800 -0.065 0.000 2.124 130 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 130 Q C 2.228 178.208 176.000 -0.033 0.000 0.977 130 Q CA 1.824 57.612 55.803 -0.025 0.000 0.850 130 Q CB -0.053 28.683 28.738 -0.002 0.000 0.901 130 Q HN 0.719 nan 8.270 nan 0.000 0.429 131 E N -0.448 119.721 120.200 -0.051 0.000 2.152 131 E HA -0.152 4.198 4.350 0.000 0.000 0.192 131 E C 1.648 178.218 176.600 -0.050 0.000 0.983 131 E CA 0.450 56.822 56.400 -0.048 0.000 0.818 131 E CB 0.153 29.817 29.700 -0.060 0.000 0.758 131 E HN 0.252 nan 8.360 nan 0.000 0.467 132 L N -0.017 121.165 121.223 -0.068 0.000 2.179 132 L HA 0.026 4.366 4.340 0.000 0.000 0.208 132 L C 0.838 177.687 176.870 -0.036 0.000 1.096 132 L CA 1.078 55.882 54.840 -0.061 0.000 0.779 132 L CB -0.127 41.877 42.059 -0.092 0.000 0.922 132 L HN 0.081 nan 8.230 nan 0.000 0.443 133 L N 1.875 123.081 121.223 -0.028 0.000 2.488 133 L HA 0.436 4.776 4.340 0.000 0.000 0.250 133 L C -2.464 174.408 176.870 0.005 0.000 1.280 133 L CA -1.453 53.385 54.840 -0.004 0.000 0.929 133 L CB 0.940 43.004 42.059 0.008 0.000 1.200 133 L HN -0.123 nan 8.230 nan 0.000 0.495 134 P HA 0.267 nan 4.420 nan 0.000 0.275 134 P C 0.332 177.642 177.300 0.017 0.000 1.228 134 P CA 0.519 63.623 63.100 0.006 0.000 0.786 134 P CB 1.236 32.936 31.700 -0.000 0.000 0.927 135 S N 0.454 116.164 115.700 0.016 0.000 3.631 135 S HA -0.115 4.355 4.470 0.000 0.000 0.366 135 S C 0.523 175.148 174.600 0.041 0.000 0.993 135 S CA 0.762 58.975 58.200 0.022 0.000 1.167 135 S CB -2.544 60.669 63.200 0.022 0.000 0.909 135 S HN 0.824 nan 8.310 nan 0.000 0.478 136 S N -0.144 115.581 115.700 0.042 0.000 2.603 136 S HA 0.758 5.228 4.470 0.000 0.000 0.268 136 S C -0.070 174.586 174.600 0.094 0.000 1.317 136 S CA -0.542 57.702 58.200 0.074 0.000 1.012 136 S CB 0.930 64.166 63.200 0.061 0.000 0.926 136 S HN 1.336 nan 8.310 nan 0.000 0.539 137 F N 1.194 121.144 119.950 0.000 0.000 2.396 137 F HA 0.655 5.182 4.527 0.000 0.000 0.343 137 F C 0.593 176.390 175.800 -0.005 0.000 1.104 137 F CA 0.523 58.522 58.000 -0.002 0.000 1.161 137 F CB 0.651 39.649 39.000 -0.002 0.000 1.146 137 F HN 0.950 nan 8.300 nan 0.000 0.522 138 G N 4.806 113.290 108.800 -0.526 0.000 2.788 138 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 138 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 138 G C -2.659 172.028 174.900 -0.355 0.000 1.392 138 G CA -1.173 43.763 45.100 -0.274 0.000 0.810 138 G HN 0.326 nan 8.290 nan 0.000 0.508 139 P HA -0.074 nan 4.420 nan 0.000 0.218 139 P C 1.842 179.044 177.300 -0.164 0.000 1.148 139 P CA 1.507 64.520 63.100 -0.144 0.000 0.822 139 P CB 0.240 31.871 31.700 -0.114 0.000 0.784 140 E N 0.388 120.483 120.200 -0.174 0.000 2.130 140 E HA -0.248 4.102 4.350 0.000 0.000 0.196 140 E C 0.874 177.370 176.600 -0.174 0.000 0.998 140 E CA 1.576 57.888 56.400 -0.146 0.000 0.806 140 E CB -1.319 28.305 29.700 -0.126 0.000 0.738 140 E HN 0.284 nan 8.360 nan 0.000 0.459 141 D N 1.466 121.688 120.400 -0.297 0.000 2.392 141 D HA 0.074 4.714 4.640 0.000 0.000 0.228 141 D C 1.425 177.627 176.300 -0.165 0.000 1.003 141 D CA 1.215 55.036 54.000 -0.297 0.000 0.917 141 D CB -0.313 40.116 40.800 -0.619 0.000 0.890 141 D HN 0.408 nan 8.370 nan 0.000 0.532 142 L N 0.000 121.144 121.223 -0.131 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 142 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502