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 1nun_1_B DATA FIRST_RESID 151 DATA SEQUENCE KRAPYWTNTE KXEKRLHAVP AANTVKFRCP AGGNPXPTXR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIXES VVPSDKGNYT CVVENEYGSI NHTYHLDVVE DATA SEQUENCE RSPHRPILQA GLPANASTVV GGDVEFVcKV YSDAQPHIQW IKHVEKNGSK DATA SEQUENCE YGPDGLPYLK VLKHSGINSS NAEVLALFNV TEADAGEYIc KVSNYIGQAN DATA SEQUENCE QSAWLTVLP 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.352 176.600 -0.413 0.000 0.988 151 K CA 0.000 56.066 56.287 -0.368 0.000 0.838 151 K CB 0.000 32.128 32.500 -0.620 0.000 1.064 152 R N 0.606 120.972 120.500 -0.223 0.000 2.340 152 R HA 0.899 5.238 4.340 -0.002 0.000 0.300 152 R C 0.746 177.000 176.300 -0.077 0.000 1.069 152 R CA 0.112 56.113 56.100 -0.165 0.000 0.984 152 R CB 0.399 30.603 30.300 -0.160 0.000 1.003 152 R HN 2.031 nan 8.270 nan 0.000 0.459 153 A N 4.881 127.672 122.820 -0.047 0.000 2.445 153 A HA 0.537 4.856 4.320 -0.002 0.000 0.242 153 A C -1.775 175.839 177.584 0.051 0.000 1.075 153 A CA -1.192 50.868 52.037 0.039 0.000 0.777 153 A CB -0.050 18.975 19.000 0.042 0.000 1.013 153 A HN 0.801 nan 8.150 nan 0.000 0.493 154 P HA 0.063 nan 4.420 nan 0.000 0.264 154 P C -1.172 176.051 177.300 -0.128 0.000 1.173 154 P CA 1.156 64.191 63.100 -0.109 0.000 0.761 154 P CB -0.122 31.434 31.700 -0.241 0.000 0.794 155 Y N -0.906 119.130 120.300 -0.440 0.000 2.609 155 Y HA 0.605 5.155 4.550 -0.001 0.000 0.336 155 Y C -1.047 174.578 175.900 -0.459 0.000 1.129 155 Y CA -2.016 55.801 58.100 -0.473 0.000 1.040 155 Y CB 0.252 38.567 38.460 -0.242 0.000 1.310 155 Y HN 0.314 nan 8.280 nan 0.000 0.460 156 W N 1.639 122.831 121.300 -0.179 0.000 2.184 156 W HA 0.493 5.151 4.660 -0.003 0.000 0.338 156 W C 0.671 177.040 176.519 -0.250 0.000 1.257 156 W CA -0.106 57.078 57.345 -0.269 0.000 1.243 156 W CB 1.338 30.702 29.460 -0.160 0.000 1.122 156 W HN 0.718 nan 8.180 nan 0.000 0.585 157 T N 0.897 115.468 114.554 0.028 0.000 3.207 157 T HA -0.096 4.253 4.350 -0.002 0.000 0.229 157 T C 0.199 174.927 174.700 0.047 0.000 0.999 157 T CA 0.400 62.491 62.100 -0.016 0.000 1.386 157 T CB -0.420 68.409 68.868 -0.065 0.000 1.130 157 T HN 0.274 nan 8.240 nan 0.000 0.435 158 N N 1.827 120.541 118.700 0.023 0.000 2.918 158 N HA 0.175 4.914 4.740 -0.002 0.000 0.247 158 N C 1.142 176.634 175.510 -0.031 0.000 1.117 158 N CA -0.119 52.938 53.050 0.013 0.000 1.005 158 N CB 0.626 39.123 38.487 0.017 0.000 1.297 158 N HN 0.361 nan 8.380 nan 0.000 0.513 159 T N -1.071 113.466 114.554 -0.029 0.000 2.946 159 T HA -0.181 4.168 4.350 -0.002 0.000 0.271 159 T C 1.772 176.410 174.700 -0.103 0.000 1.104 159 T CA 1.688 63.721 62.100 -0.111 0.000 1.114 159 T CB -0.393 68.448 68.868 -0.046 0.000 0.867 159 T HN 0.469 nan 8.240 nan 0.000 0.513 160 E N 1.961 122.133 120.200 -0.046 0.000 2.031 160 E HA 0.103 4.452 4.350 -0.002 0.000 0.193 160 E C 1.585 178.168 176.600 -0.028 0.000 0.994 160 E CA 1.730 58.114 56.400 -0.027 0.000 0.800 160 E CB -1.272 28.425 29.700 -0.006 0.000 0.752 160 E HN 1.107 nan 8.360 nan 0.000 0.447 164 K N 0.761 121.269 120.400 0.179 0.000 2.284 164 K HA 0.561 4.880 4.320 -0.002 0.000 0.287 164 K C 1.393 178.198 176.600 0.342 0.000 1.081 164 K CA 0.611 57.022 56.287 0.207 0.000 0.910 164 K CB 0.930 33.518 32.500 0.148 0.000 1.088 164 K HN 0.348 nan 8.250 nan 0.000 0.478 165 R N 3.537 124.192 120.500 0.259 0.000 2.173 165 R HA 0.089 4.428 4.340 -0.002 0.000 0.208 165 R C 0.403 176.870 176.300 0.279 0.000 1.035 165 R CA 0.759 57.002 56.100 0.238 0.000 1.004 165 R CB -0.497 29.875 30.300 0.119 0.000 0.917 165 R HN 0.380 nan 8.270 nan 0.000 0.462 166 L N 0.755 122.128 121.223 0.251 0.000 2.329 166 L HA 0.578 4.917 4.340 -0.002 0.000 0.279 166 L C -0.728 176.308 176.870 0.277 0.000 1.014 166 L CA -1.420 53.575 54.840 0.257 0.000 0.814 166 L CB 1.612 43.795 42.059 0.207 0.000 1.257 166 L HN 0.502 nan 8.230 nan 0.000 0.424 167 H N 1.801 120.949 119.070 0.130 0.000 2.865 167 H HA 0.863 5.418 4.556 -0.002 0.000 0.362 167 H C -1.438 173.901 175.328 0.017 0.000 1.114 167 H CA -0.569 55.525 56.048 0.076 0.000 1.208 167 H CB 1.793 31.621 29.762 0.110 0.000 1.727 167 H HN 0.766 nan 8.280 nan 0.000 0.534 168 A N 3.563 126.096 122.820 -0.480 0.000 2.413 168 A HA 0.814 5.133 4.320 -0.002 0.000 0.307 168 A C -1.050 176.223 177.584 -0.519 0.000 1.087 168 A CA -0.095 51.702 52.037 -0.400 0.000 0.750 168 A CB 1.204 20.106 19.000 -0.163 0.000 1.296 168 A HN 1.157 nan 8.150 nan 0.000 0.423 169 V N -1.397 118.319 119.914 -0.331 0.000 3.077 169 V HA 0.835 4.954 4.120 -0.002 0.000 0.299 169 V C -3.216 172.799 176.094 -0.132 0.000 1.276 169 V CA -1.977 60.181 62.300 -0.236 0.000 0.993 169 V CB 2.145 33.818 31.823 -0.250 0.000 1.076 169 V HN 0.780 nan 8.190 nan 0.000 0.434 170 P HA 0.441 nan 4.420 nan 0.000 0.276 170 P C 0.155 177.426 177.300 -0.049 0.000 1.244 170 P CA 0.225 63.294 63.100 -0.051 0.000 0.801 170 P CB 1.342 33.023 31.700 -0.032 0.000 1.006 171 A N 2.141 124.943 122.820 -0.030 0.000 2.482 171 A HA 0.324 4.643 4.320 -0.002 0.000 0.249 171 A C 1.417 178.986 177.584 -0.024 0.000 1.114 171 A CA 0.966 52.989 52.037 -0.024 0.000 0.797 171 A CB -1.510 17.485 19.000 -0.008 0.000 1.067 171 A HN 0.875 nan 8.150 nan 0.000 0.514 172 A N -0.680 122.129 122.820 -0.019 0.000 3.100 172 A HA -0.207 4.112 4.320 -0.002 0.000 0.268 172 A C 0.662 178.229 177.584 -0.029 0.000 1.227 172 A CA 1.519 53.546 52.037 -0.018 0.000 0.967 172 A CB -2.451 16.543 19.000 -0.010 0.000 1.066 172 A HN 0.864 nan 8.150 nan 0.000 0.787 173 N N -0.982 117.692 118.700 -0.042 0.000 2.538 173 N HA 0.534 5.273 4.740 -0.002 0.000 0.292 173 N C -0.166 175.304 175.510 -0.068 0.000 1.262 173 N CA 0.289 53.307 53.050 -0.053 0.000 0.976 173 N CB 0.764 39.214 38.487 -0.061 0.000 1.161 173 N HN 0.266 nan 8.380 nan 0.000 0.598 174 T N 0.526 115.032 114.554 -0.079 0.000 2.855 174 T HA 0.471 4.820 4.350 -0.002 0.000 0.281 174 T C -0.390 174.221 174.700 -0.148 0.000 1.007 174 T CA -0.494 61.545 62.100 -0.103 0.000 1.009 174 T CB 1.464 70.279 68.868 -0.088 0.000 0.983 174 T HN 0.070 nan 8.240 nan 0.000 0.455 175 V N 3.460 123.242 119.914 -0.220 0.000 2.555 175 V HA 0.603 4.722 4.120 -0.002 0.000 0.302 175 V C -0.130 175.691 176.094 -0.455 0.000 1.038 175 V CA -0.867 61.209 62.300 -0.374 0.000 0.887 175 V CB 1.914 33.426 31.823 -0.519 0.000 0.991 175 V HN 0.698 nan 8.190 nan 0.000 0.434 176 K N 3.612 123.688 120.400 -0.539 0.000 2.545 176 K HA 0.555 4.874 4.320 -0.002 0.000 0.252 176 K C -2.039 174.252 176.600 -0.514 0.000 0.948 176 K CA -0.446 55.597 56.287 -0.406 0.000 0.827 176 K CB 1.258 33.619 32.500 -0.232 0.000 1.128 176 K HN 0.458 nan 8.250 nan 0.000 0.429 177 F N 2.884 122.686 119.950 -0.247 0.000 2.450 177 F HA 0.543 5.070 4.527 -0.001 0.000 0.332 177 F C 0.380 176.256 175.800 0.127 0.000 1.093 177 F CA -0.553 57.318 58.000 -0.215 0.000 1.003 177 F CB 1.598 40.400 39.000 -0.330 0.000 1.151 177 F HN 0.365 nan 8.300 nan 0.000 0.474 178 R N 1.272 122.062 120.500 0.483 0.000 2.771 178 R HA 0.715 5.054 4.340 -0.002 0.000 0.274 178 R C -1.695 174.935 176.300 0.551 0.000 0.987 178 R CA -0.715 55.696 56.100 0.519 0.000 0.908 178 R CB 1.968 32.453 30.300 0.309 0.000 1.213 178 R HN 0.624 nan 8.270 nan 0.000 0.468 179 C N 1.936 121.515 119.300 0.465 0.000 3.421 179 C HA 0.235 4.694 4.460 -0.002 0.000 0.194 179 C C -2.560 172.567 174.990 0.227 0.000 1.418 179 C CA -1.398 57.762 59.018 0.235 0.000 1.226 179 C CB 0.338 28.244 27.740 0.277 0.000 1.875 179 C HN 0.566 nan 8.230 nan 0.000 0.561 180 P HA 0.181 nan 4.420 nan 0.000 0.255 180 P C -0.011 177.113 177.300 -0.293 0.000 1.173 180 P CA 1.350 64.422 63.100 -0.046 0.000 0.780 180 P CB 0.334 32.065 31.700 0.051 0.000 0.758 181 A N 3.554 125.697 122.820 -1.128 0.000 2.430 181 A HA 0.906 5.225 4.320 -0.002 0.000 0.300 181 A C -0.115 176.793 177.584 -1.127 0.000 1.124 181 A CA -0.329 51.055 52.037 -1.087 0.000 0.766 181 A CB 1.956 20.247 19.000 -1.181 0.000 1.328 181 A HN 0.506 nan 8.150 nan 0.000 0.424 182 G N -1.570 106.619 108.800 -1.020 0.000 2.694 182 G HA2 0.868 4.827 3.960 -0.002 0.000 0.290 182 G HA3 0.868 4.827 3.960 -0.002 0.000 0.290 182 G C -0.372 174.119 174.900 -0.682 0.000 1.386 182 G CA -0.296 44.332 45.100 -0.787 0.000 0.872 182 G HN 2.139 nan 8.290 nan 0.000 0.475 183 G N -0.743 108.023 108.800 -0.057 0.000 2.343 183 G HA2 0.405 4.364 3.960 -0.002 0.000 0.298 183 G HA3 0.405 4.364 3.960 -0.002 0.000 0.298 183 G C -1.881 173.093 174.900 0.123 0.000 1.644 183 G CA -0.826 44.397 45.100 0.205 0.000 0.958 183 G HN 0.891 nan 8.290 nan 0.000 0.702 184 N N 1.791 120.541 118.700 0.082 0.000 2.372 184 N HA 0.764 5.503 4.740 -0.002 0.000 0.285 184 N C -1.981 173.514 175.510 -0.025 0.000 1.008 184 N CA -1.561 51.506 53.050 0.027 0.000 0.880 184 N CB 2.911 41.392 38.487 -0.010 0.000 1.239 184 N HN 0.380 nan 8.380 nan 0.000 0.484 191 W N 4.787 126.222 121.300 0.224 0.000 2.587 191 W HA 0.589 5.249 4.660 -0.001 0.000 0.324 191 W C -0.589 176.082 176.519 0.252 0.000 1.040 191 W CA -0.613 56.883 57.345 0.251 0.000 1.222 191 W CB 1.605 31.259 29.460 0.324 0.000 1.381 191 W HN 0.190 nan 8.180 nan 0.000 0.483 192 L N 3.163 124.641 121.223 0.425 0.000 2.346 192 L HA 0.557 4.896 4.340 -0.002 0.000 0.274 192 L C -0.221 176.670 176.870 0.035 0.000 1.007 192 L CA -1.281 53.697 54.840 0.230 0.000 0.818 192 L CB 1.960 44.085 42.059 0.110 0.000 1.284 192 L HN 0.281 nan 8.230 nan 0.000 0.424 193 K N 3.243 123.568 120.400 -0.124 0.000 2.425 193 K HA 0.266 4.585 4.320 -0.002 0.000 0.259 193 K C -0.579 175.852 176.600 -0.281 0.000 0.978 193 K CA -0.465 55.502 56.287 -0.532 0.000 0.883 193 K CB 0.595 32.640 32.500 -0.759 0.000 1.110 193 K HN 0.634 nan 8.250 nan 0.000 0.436 194 N N 3.490 122.017 118.700 -0.288 0.000 2.714 194 N HA -0.230 4.509 4.740 -0.002 0.000 0.253 194 N C 0.608 176.072 175.510 -0.076 0.000 1.024 194 N CA 1.395 54.352 53.050 -0.156 0.000 0.726 194 N CB -1.266 37.136 38.487 -0.140 0.000 0.908 194 N HN 1.120 nan 8.380 nan 0.000 0.542 195 G N -0.845 107.922 108.800 -0.055 0.000 2.990 195 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.225 195 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.225 195 G C 0.158 175.074 174.900 0.026 0.000 1.304 195 G CA 0.859 45.952 45.100 -0.012 0.000 0.816 195 G HN 0.534 nan 8.290 nan 0.000 0.528 196 K N 2.546 122.969 120.400 0.040 0.000 2.319 196 K HA 0.531 4.850 4.320 -0.002 0.000 0.265 196 K C 0.804 177.502 176.600 0.163 0.000 1.000 196 K CA 0.420 56.768 56.287 0.102 0.000 0.943 196 K CB 0.253 32.828 32.500 0.125 0.000 0.950 196 K HN 0.777 nan 8.250 nan 0.000 0.485 197 E N 2.792 123.104 120.200 0.187 0.000 2.442 197 E HA -0.059 4.290 4.350 -0.002 0.000 0.262 197 E C -0.885 175.902 176.600 0.312 0.000 1.004 197 E CA 0.176 56.704 56.400 0.213 0.000 0.928 197 E CB 0.051 29.844 29.700 0.155 0.000 0.937 197 E HN 0.566 nan 8.360 nan 0.000 0.446 198 F N 1.734 121.757 119.950 0.122 0.000 2.334 198 F HA 0.522 5.048 4.527 -0.002 0.000 0.365 198 F C 0.807 176.630 175.800 0.038 0.000 1.124 198 F CA -0.510 57.553 58.000 0.106 0.000 1.166 198 F CB 0.050 39.167 39.000 0.194 0.000 1.355 198 F HN 0.682 nan 8.300 nan 0.000 0.532 199 K N 3.623 123.698 120.400 -0.543 0.000 2.087 199 K HA 0.278 4.597 4.320 -0.002 0.000 0.255 199 K C 0.794 177.145 176.600 -0.416 0.000 0.988 199 K CA -0.582 55.414 56.287 -0.484 0.000 0.915 199 K CB 0.750 32.950 32.500 -0.500 0.000 1.043 199 K HN 0.662 nan 8.250 nan 0.000 0.457 200 Q N 0.215 119.806 119.800 -0.348 0.000 2.135 200 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 200 Q C 2.120 178.039 176.000 -0.136 0.000 0.981 200 Q CA 2.297 57.870 55.803 -0.383 0.000 0.856 200 Q CB -0.234 28.279 28.738 -0.376 0.000 0.902 200 Q HN 0.985 nan 8.270 nan 0.000 0.425 201 E N 0.243 120.419 120.200 -0.041 0.000 2.512 201 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 201 E C 1.209 177.973 176.600 0.274 0.000 1.083 201 E CA 0.447 56.903 56.400 0.094 0.000 0.873 201 E CB -0.558 29.201 29.700 0.098 0.000 0.897 201 E HN 0.401 nan 8.360 nan 0.000 0.514 202 H N 0.323 119.442 119.070 0.083 0.000 2.355 202 H HA 0.174 4.729 4.556 -0.002 0.000 0.303 202 H C 1.277 176.732 175.328 0.211 0.000 1.061 202 H CA 1.420 57.580 56.048 0.186 0.000 1.368 202 H CB 0.304 30.274 29.762 0.347 0.000 1.412 202 H HN 0.549 nan 8.280 nan 0.000 0.523 203 R N 0.594 121.306 120.500 0.354 0.000 2.562 203 R HA 0.360 4.699 4.340 -0.002 0.000 0.298 203 R C -0.623 175.776 176.300 0.164 0.000 0.961 203 R CA -0.675 55.589 56.100 0.274 0.000 0.881 203 R CB 1.186 31.706 30.300 0.367 0.000 1.159 203 R HN -0.056 nan 8.270 nan 0.000 0.450 204 I N 3.032 123.672 120.570 0.117 0.000 2.996 204 I HA -0.163 4.006 4.170 -0.002 0.000 0.310 204 I C 1.233 177.385 176.117 0.059 0.000 1.225 204 I CA 2.129 63.472 61.300 0.072 0.000 1.442 204 I CB 0.224 38.257 38.000 0.056 0.000 1.334 204 I HN 1.168 nan 8.210 nan 0.000 0.550 205 G N 3.979 112.796 108.800 0.029 0.000 2.162 205 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.260 205 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.260 205 G C 0.827 175.720 174.900 -0.012 0.000 0.976 205 G CA 0.340 45.444 45.100 0.006 0.000 0.655 205 G HN 1.528 nan 8.290 nan 0.000 0.533 206 G N -0.508 108.288 108.800 -0.008 0.000 2.602 206 G HA2 0.218 4.177 3.960 -0.002 0.000 0.306 206 G HA3 0.218 4.177 3.960 -0.002 0.000 0.306 206 G C 0.190 175.103 174.900 0.023 0.000 1.301 206 G CA 1.708 46.757 45.100 -0.085 0.000 0.974 206 G HN 2.393 nan 8.290 nan 0.000 0.547 207 Y N -3.747 116.487 120.300 -0.110 0.000 2.788 207 Y HA 0.820 5.370 4.550 -0.001 0.000 0.335 207 Y C -0.236 175.616 175.900 -0.080 0.000 1.287 207 Y CA -0.240 57.806 58.100 -0.090 0.000 1.068 207 Y CB 0.285 38.687 38.460 -0.097 0.000 1.340 207 Y HN 1.341 nan 8.280 nan 0.000 0.449 208 K N 0.301 120.791 120.400 0.150 0.000 2.371 208 K HA 0.863 5.182 4.320 -0.002 0.000 0.251 208 K C -1.908 174.799 176.600 0.179 0.000 0.934 208 K CA -0.602 55.724 56.287 0.065 0.000 0.798 208 K CB 1.746 34.252 32.500 0.009 0.000 1.204 208 K HN 0.862 nan 8.250 nan 0.000 0.427 209 V N 1.630 121.637 119.914 0.154 0.000 2.409 209 V HA 0.709 4.828 4.120 -0.002 0.000 0.291 209 V C 0.660 176.825 176.094 0.119 0.000 1.020 209 V CA -0.876 61.550 62.300 0.209 0.000 0.848 209 V CB 1.188 33.192 31.823 0.302 0.000 0.990 209 V HN 1.038 nan 8.190 nan 0.000 0.430 210 R N 3.349 123.920 120.500 0.118 0.000 3.235 210 R HA 0.202 4.541 4.340 -0.002 0.000 0.232 210 R C 1.100 177.435 176.300 0.059 0.000 1.475 210 R CA 0.110 56.259 56.100 0.082 0.000 1.405 210 R CB -1.208 29.118 30.300 0.043 0.000 1.266 210 R HN 0.919 nan 8.270 nan 0.000 0.650 211 N N 1.084 119.758 118.700 -0.045 0.000 2.069 211 N HA -0.358 4.381 4.740 -0.002 0.000 0.196 211 N C 0.934 176.141 175.510 -0.505 0.000 1.024 211 N CA 2.071 54.954 53.050 -0.279 0.000 0.869 211 N CB -0.138 38.215 38.487 -0.224 0.000 1.035 211 N HN 0.660 nan 8.380 nan 0.000 0.434 212 Q N -0.175 119.494 119.800 -0.217 0.000 2.234 212 Q HA -0.095 4.244 4.340 -0.002 0.000 0.206 212 Q C 0.930 176.771 176.000 -0.264 0.000 0.980 212 Q CA 1.594 57.274 55.803 -0.205 0.000 0.869 212 Q CB -0.366 28.359 28.738 -0.021 0.000 0.912 212 Q HN 0.745 nan 8.270 nan 0.000 0.436 213 H N -3.555 115.448 119.070 -0.112 0.000 2.755 213 H HA 0.153 4.708 4.556 -0.002 0.000 0.273 213 H C -0.847 174.661 175.328 0.299 0.000 1.055 213 H CA -0.708 55.407 56.048 0.111 0.000 1.191 213 H CB 0.166 29.993 29.762 0.108 0.000 1.536 213 H HN 0.192 nan 8.280 nan 0.000 0.529 214 W N 1.849 123.302 121.300 0.254 0.000 5.721 214 W HA -0.220 4.440 4.660 0.000 0.000 0.406 214 W C -0.203 176.540 176.519 0.373 0.000 1.576 214 W CA 0.597 58.105 57.345 0.272 0.000 0.977 214 W CB -2.391 27.202 29.460 0.222 0.000 2.771 214 W HN 0.232 nan 8.180 nan 0.000 1.435 215 S N -0.600 115.384 115.700 0.474 0.000 2.568 215 S HA 0.855 5.324 4.470 -0.002 0.000 0.293 215 S C -1.033 173.785 174.600 0.364 0.000 1.089 215 S CA -1.334 57.127 58.200 0.435 0.000 0.945 215 S CB 2.652 66.003 63.200 0.252 0.000 1.077 215 S HN 0.499 nan 8.310 nan 0.000 0.485 216 L N 2.424 123.761 121.223 0.189 0.000 2.325 216 L HA 0.737 5.076 4.340 -0.002 0.000 0.281 216 L C -1.198 175.573 176.870 -0.164 0.000 1.004 216 L CA -0.576 54.166 54.840 -0.163 0.000 0.823 216 L CB 0.515 41.946 42.059 -1.047 0.000 1.236 216 L HN 0.889 nan 8.230 nan 0.000 0.415 220 S N 1.178 116.860 115.700 -0.029 0.000 3.697 220 S HA -0.160 4.309 4.470 -0.002 0.000 0.388 220 S C 0.161 174.754 174.600 -0.011 0.000 0.941 220 S CA 0.353 58.541 58.200 -0.020 0.000 1.247 220 S CB -1.532 61.663 63.200 -0.009 0.000 0.904 220 S HN 0.683 nan 8.310 nan 0.000 0.518 221 V N 0.665 120.563 119.914 -0.027 0.000 2.953 221 V HA 0.470 4.589 4.120 -0.002 0.000 0.304 221 V C 1.006 177.101 176.094 0.002 0.000 1.138 221 V CA 0.310 62.602 62.300 -0.014 0.000 1.266 221 V CB 0.683 32.477 31.823 -0.047 0.000 0.923 221 V HN 0.992 nan 8.190 nan 0.000 0.505 222 V N 0.041 119.970 119.914 0.025 0.000 3.166 222 V HA 0.596 4.715 4.120 -0.002 0.000 0.317 222 V C -1.910 174.202 176.094 0.029 0.000 1.136 222 V CA -1.972 60.344 62.300 0.027 0.000 1.035 222 V CB 1.079 32.926 31.823 0.040 0.000 1.110 222 V HN 0.612 nan 8.190 nan 0.000 0.450 223 P HA -0.082 nan 4.420 nan 0.000 0.218 223 P C 1.780 179.104 177.300 0.041 0.000 1.149 223 P CA 1.909 65.025 63.100 0.026 0.000 0.817 223 P CB 0.033 31.744 31.700 0.019 0.000 0.785 224 S N -1.347 114.382 115.700 0.049 0.000 2.584 224 S HA -0.117 4.352 4.470 -0.002 0.000 0.240 224 S C 1.198 175.851 174.600 0.088 0.000 0.975 224 S CA 0.992 59.228 58.200 0.059 0.000 0.949 224 S CB -1.077 62.159 63.200 0.060 0.000 0.761 224 S HN 0.054 nan 8.310 nan 0.000 0.536 225 D N 1.208 121.669 120.400 0.101 0.000 2.340 225 D HA 0.172 4.811 4.640 -0.002 0.000 0.220 225 D C 0.410 176.818 176.300 0.180 0.000 1.039 225 D CA 0.210 54.307 54.000 0.162 0.000 0.866 225 D CB -0.009 40.871 40.800 0.134 0.000 0.913 225 D HN 0.493 nan 8.370 nan 0.000 0.523 226 K N 0.554 121.016 120.400 0.103 0.000 2.436 226 K HA 0.360 4.679 4.320 -0.002 0.000 0.275 226 K C 0.578 177.231 176.600 0.088 0.000 0.999 226 K CA 0.363 56.701 56.287 0.085 0.000 0.980 226 K CB 0.614 33.150 32.500 0.060 0.000 0.919 226 K HN 0.196 nan 8.250 nan 0.000 0.484 227 G N 1.975 110.839 108.800 0.107 0.000 2.350 227 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.282 227 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.282 227 G C -1.664 173.303 174.900 0.113 0.000 1.314 227 G CA -0.923 44.219 45.100 0.070 0.000 0.915 227 G HN 0.581 nan 8.290 nan 0.000 0.499 228 N N 0.017 118.662 118.700 -0.090 0.000 2.421 228 N HA 0.537 5.276 4.740 -0.002 0.000 0.285 228 N C -1.598 173.694 175.510 -0.363 0.000 1.027 228 N CA -0.056 52.950 53.050 -0.072 0.000 0.918 228 N CB 1.639 40.088 38.487 -0.063 0.000 1.152 228 N HN 0.393 nan 8.380 nan 0.000 0.485 229 Y N 0.478 120.710 120.300 -0.112 0.000 2.345 229 Y HA 0.236 4.785 4.550 -0.002 0.000 0.331 229 Y C 0.326 176.295 175.900 0.115 0.000 0.959 229 Y CA -0.530 57.528 58.100 -0.070 0.000 1.204 229 Y CB 1.425 39.712 38.460 -0.290 0.000 1.135 229 Y HN 0.238 nan 8.280 nan 0.000 0.477 230 T N 3.548 118.242 114.554 0.234 0.000 2.767 230 T HA 0.381 4.730 4.350 -0.002 0.000 0.284 230 T C -0.258 174.441 174.700 -0.001 0.000 0.973 230 T CA -0.629 61.521 62.100 0.083 0.000 0.996 230 T CB -0.058 68.805 68.868 -0.009 0.000 0.927 230 T HN 0.755 nan 8.240 nan 0.000 0.456 231 C N 2.168 121.215 119.300 -0.421 0.000 2.358 231 C HA 0.882 5.341 4.460 -0.002 0.000 0.342 231 C C -0.068 174.714 174.990 -0.346 0.000 1.234 231 C CA -0.807 57.632 59.018 -0.964 0.000 1.969 231 C CB -0.196 26.723 27.740 -1.369 0.000 2.346 231 C HN 0.613 nan 8.230 nan 0.000 0.525 232 V N 4.498 124.246 119.914 -0.276 0.000 2.380 232 V HA 0.411 4.530 4.120 -0.002 0.000 0.286 232 V C -0.088 175.960 176.094 -0.076 0.000 1.015 232 V CA -0.177 62.057 62.300 -0.109 0.000 0.834 232 V CB 1.315 33.103 31.823 -0.058 0.000 1.009 232 V HN 0.902 nan 8.190 nan 0.000 0.428 233 V N 5.779 125.642 119.914 -0.085 0.000 2.481 233 V HA 0.706 4.825 4.120 -0.002 0.000 0.286 233 V C -0.115 175.918 176.094 -0.102 0.000 1.042 233 V CA -0.334 61.916 62.300 -0.084 0.000 0.928 233 V CB 1.608 33.281 31.823 -0.249 0.000 0.986 233 V HN 1.075 nan 8.190 nan 0.000 0.462 234 E N 3.320 123.505 120.200 -0.025 0.000 2.388 234 E HA 0.600 4.949 4.350 -0.002 0.000 0.280 234 E C -1.652 174.970 176.600 0.035 0.000 1.019 234 E CA -1.113 55.277 56.400 -0.016 0.000 0.806 234 E CB 1.843 31.535 29.700 -0.014 0.000 1.246 234 E HN 0.677 nan 8.360 nan 0.000 0.443 235 N N -0.437 118.291 118.700 0.047 0.000 2.571 235 N HA 0.146 4.885 4.740 -0.002 0.000 0.273 235 N C 0.143 175.687 175.510 0.055 0.000 1.340 235 N CA -0.956 52.151 53.050 0.094 0.000 0.789 235 N CB 1.198 39.788 38.487 0.172 0.000 1.514 235 N HN 0.741 nan 8.380 nan 0.000 0.499 236 E N -1.037 119.159 120.200 -0.007 0.000 2.284 236 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 236 E C -0.100 176.283 176.600 -0.361 0.000 1.008 236 E CA 1.425 57.691 56.400 -0.223 0.000 0.829 236 E CB -0.145 29.336 29.700 -0.365 0.000 0.744 236 E HN 0.623 nan 8.360 nan 0.000 0.491 237 Y N -0.824 119.470 120.300 -0.011 0.000 2.493 237 Y HA 0.383 4.932 4.550 -0.002 0.000 0.275 237 Y C 0.808 176.691 175.900 -0.029 0.000 1.183 237 Y CA 0.247 58.336 58.100 -0.018 0.000 1.258 237 Y CB 1.017 39.467 38.460 -0.017 0.000 1.108 237 Y HN 0.086 nan 8.280 nan 0.000 0.521 238 G N -1.044 107.792 108.800 0.059 0.000 2.368 238 G HA2 0.338 4.297 3.960 -0.002 0.000 0.302 238 G HA3 0.338 4.297 3.960 -0.002 0.000 0.302 238 G C -1.578 173.310 174.900 -0.020 0.000 1.329 238 G CA -0.601 44.508 45.100 0.014 0.000 0.935 238 G HN 0.003 nan 8.290 nan 0.000 0.590 239 S N -1.001 114.667 115.700 -0.053 0.000 2.543 239 S HA 0.737 5.206 4.470 -0.002 0.000 0.273 239 S C -0.667 173.862 174.600 -0.119 0.000 1.152 239 S CA -0.178 57.971 58.200 -0.085 0.000 0.910 239 S CB 0.827 63.995 63.200 -0.053 0.000 1.105 239 S HN 1.608 nan 8.310 nan 0.000 0.465 240 I N 2.291 122.741 120.570 -0.200 0.000 3.002 240 I HA 0.741 4.910 4.170 -0.002 0.000 0.310 240 I C -0.762 175.289 176.117 -0.111 0.000 1.087 240 I CA -0.907 60.267 61.300 -0.210 0.000 1.017 240 I CB 2.335 40.047 38.000 -0.480 0.000 1.226 240 I HN 0.803 nan 8.210 nan 0.000 0.443 241 N N 1.140 119.897 118.700 0.095 0.000 2.972 241 N HA 0.523 5.262 4.740 -0.002 0.000 0.262 241 N C -1.673 174.068 175.510 0.385 0.000 1.478 241 N CA -0.610 52.562 53.050 0.205 0.000 0.841 241 N CB 2.465 40.985 38.487 0.055 0.000 1.512 241 N HN 0.893 nan 8.380 nan 0.000 0.548 242 H N -1.238 117.848 119.070 0.027 0.000 3.094 242 H HA 0.460 5.015 4.556 -0.001 0.000 0.335 242 H C -1.812 173.337 175.328 -0.298 0.000 1.254 242 H CA 0.028 55.973 56.048 -0.172 0.000 1.240 242 H CB 1.934 31.465 29.762 -0.386 0.000 1.936 242 H HN 0.661 nan 8.280 nan 0.000 0.536 243 T N 3.909 117.939 114.554 -0.874 0.000 2.861 243 T HA 0.444 4.793 4.350 -0.002 0.000 0.287 243 T C -1.181 173.047 174.700 -0.787 0.000 1.003 243 T CA -0.538 61.186 62.100 -0.626 0.000 0.977 243 T CB 0.665 69.363 68.868 -0.284 0.000 0.996 243 T HN 0.360 nan 8.240 nan 0.000 0.448 244 Y N 0.797 120.914 120.300 -0.306 0.000 2.429 244 Y HA 0.475 5.024 4.550 -0.001 0.000 0.342 244 Y C 0.226 176.069 175.900 -0.096 0.000 1.004 244 Y CA -1.109 56.823 58.100 -0.279 0.000 1.075 244 Y CB 1.361 39.445 38.460 -0.627 0.000 1.214 244 Y HN 0.682 nan 8.280 nan 0.000 0.455 245 H N 3.595 122.744 119.070 0.132 0.000 2.685 245 H HA 0.339 4.894 4.556 -0.002 0.000 0.286 245 H C -1.411 174.054 175.328 0.228 0.000 1.102 245 H CA -1.006 55.120 56.048 0.131 0.000 1.254 245 H CB 0.480 30.287 29.762 0.076 0.000 1.397 245 H HN 0.591 nan 8.280 nan 0.000 0.473 246 L N 4.673 125.856 121.223 -0.067 0.000 2.319 246 L HA 0.303 4.642 4.340 -0.002 0.000 0.280 246 L C -0.685 175.994 176.870 -0.318 0.000 1.099 246 L CA -0.003 54.836 54.840 -0.002 0.000 0.828 246 L CB 0.731 42.962 42.059 0.286 0.000 1.150 246 L HN 0.663 nan 8.230 nan 0.000 0.442 247 D N 4.301 124.539 120.400 -0.271 0.000 2.425 247 D HA 0.309 4.948 4.640 -0.002 0.000 0.240 247 D C -1.189 175.039 176.300 -0.120 0.000 1.080 247 D CA -0.247 53.637 54.000 -0.193 0.000 0.836 247 D CB 1.700 42.425 40.800 -0.125 0.000 1.125 247 D HN 0.337 nan 8.370 nan 0.000 0.525 248 V N 4.350 124.224 119.914 -0.067 0.000 2.383 248 V HA 0.320 4.439 4.120 -0.002 0.000 0.275 248 V C 0.351 176.425 176.094 -0.034 0.000 1.036 248 V CA -0.704 61.563 62.300 -0.056 0.000 0.889 248 V CB 1.459 33.266 31.823 -0.027 0.000 0.985 248 V HN 0.395 nan 8.190 nan 0.000 0.459 249 V N 4.625 124.515 119.914 -0.041 0.000 2.617 249 V HA 0.428 4.547 4.120 -0.002 0.000 0.298 249 V C 0.083 176.171 176.094 -0.009 0.000 1.048 249 V CA -0.684 61.605 62.300 -0.019 0.000 0.964 249 V CB 1.802 33.611 31.823 -0.022 0.000 1.004 249 V HN 0.871 nan 8.190 nan 0.000 0.466 250 E N 3.415 123.617 120.200 0.003 0.000 2.141 250 E HA 0.375 4.724 4.350 -0.002 0.000 0.259 250 E C -0.865 175.747 176.600 0.020 0.000 0.883 250 E CA -0.903 55.503 56.400 0.010 0.000 0.744 250 E CB 1.298 31.004 29.700 0.009 0.000 1.150 250 E HN 0.427 nan 8.360 nan 0.000 0.420 251 R N 1.317 121.833 120.500 0.026 0.000 2.442 251 R HA 0.108 4.448 4.340 -0.002 0.000 0.291 251 R C 0.132 176.469 176.300 0.060 0.000 1.069 251 R CA -0.206 55.918 56.100 0.041 0.000 1.022 251 R CB 0.982 31.307 30.300 0.042 0.000 0.976 251 R HN 0.267 nan 8.270 nan 0.000 0.443 252 S N 4.167 119.909 115.700 0.069 0.000 2.665 252 S HA 0.337 4.806 4.470 -0.002 0.000 0.230 252 S C -2.208 172.495 174.600 0.171 0.000 1.326 252 S CA -1.541 56.722 58.200 0.106 0.000 1.055 252 S CB 0.273 63.497 63.200 0.040 0.000 1.178 252 S HN 0.233 nan 8.310 nan 0.000 0.489 253 P HA 0.352 nan 4.420 nan 0.000 0.237 253 P C -0.842 176.415 177.300 -0.073 0.000 1.788 253 P CA 0.010 63.136 63.100 0.043 0.000 1.061 253 P CB -0.053 31.643 31.700 -0.007 0.000 1.967 254 H N -0.373 118.637 119.070 -0.099 0.000 2.908 254 H HA 0.447 5.002 4.556 -0.002 0.000 0.350 254 H C 0.573 175.829 175.328 -0.119 0.000 1.217 254 H CA -0.960 55.030 56.048 -0.096 0.000 1.168 254 H CB 1.224 30.954 29.762 -0.054 0.000 1.891 254 H HN 0.061 nan 8.280 nan 0.000 0.566 255 R N 0.974 121.488 120.500 0.024 0.000 2.738 255 R HA 0.258 4.597 4.340 -0.002 0.000 0.268 255 R C -2.572 173.737 176.300 0.015 0.000 1.062 255 R CA -1.377 54.708 56.100 -0.025 0.000 1.158 255 R CB -0.436 29.851 30.300 -0.022 0.000 1.046 255 R HN 0.265 nan 8.270 nan 0.000 0.493 256 P HA 0.084 nan 4.420 nan 0.000 0.271 256 P C -0.580 176.742 177.300 0.036 0.000 1.233 256 P CA -0.080 63.035 63.100 0.024 0.000 0.789 256 P CB 0.392 32.093 31.700 0.003 0.000 0.951 257 I N -1.686 118.929 120.570 0.075 0.000 2.533 257 I HA 0.502 4.671 4.170 -0.002 0.000 0.290 257 I C -1.253 174.951 176.117 0.144 0.000 1.056 257 I CA -1.192 60.149 61.300 0.070 0.000 1.057 257 I CB 1.661 39.677 38.000 0.028 0.000 1.240 257 I HN 0.064 nan 8.210 nan 0.000 0.423 258 L N 4.415 125.695 121.223 0.096 0.000 2.343 258 L HA 0.465 4.804 4.340 -0.002 0.000 0.275 258 L C 0.362 177.321 176.870 0.149 0.000 1.056 258 L CA -0.625 54.286 54.840 0.119 0.000 0.804 258 L CB 1.380 43.458 42.059 0.031 0.000 1.203 258 L HN 0.711 nan 8.230 nan 0.000 0.440 259 Q N 1.572 121.499 119.800 0.212 0.000 2.361 259 Q HA 0.329 4.668 4.340 -0.002 0.000 0.276 259 Q C -0.170 175.886 176.000 0.095 0.000 1.022 259 Q CA -0.322 55.588 55.803 0.178 0.000 0.898 259 Q CB 1.218 30.085 28.738 0.215 0.000 1.246 259 Q HN 0.745 nan 8.270 nan 0.000 0.410 260 A N 2.584 125.442 122.820 0.063 0.000 2.386 260 A HA 0.470 4.789 4.320 -0.002 0.000 0.246 260 A C 1.162 178.784 177.584 0.063 0.000 1.089 260 A CA 0.375 52.443 52.037 0.051 0.000 0.790 260 A CB -0.340 18.680 19.000 0.033 0.000 1.042 260 A HN 1.396 nan 8.150 nan 0.000 0.497 261 G N -1.302 107.537 108.800 0.064 0.000 2.189 261 G HA2 -0.221 3.739 3.960 -0.002 0.000 0.267 261 G HA3 -0.221 3.739 3.960 -0.002 0.000 0.267 261 G C 0.011 174.969 174.900 0.097 0.000 0.975 261 G CA 0.855 46.001 45.100 0.077 0.000 0.644 261 G HN 0.892 nan 8.290 nan 0.000 0.537 262 L N 1.838 123.119 121.223 0.097 0.000 2.362 262 L HA 0.484 4.823 4.340 -0.002 0.000 0.275 262 L C -1.799 175.138 176.870 0.112 0.000 0.998 262 L CA -2.446 52.469 54.840 0.124 0.000 0.820 262 L CB 2.395 44.526 42.059 0.121 0.000 1.270 262 L HN -0.084 nan 8.230 nan 0.000 0.415 263 P HA 0.131 nan 4.420 nan 0.000 0.270 263 P C -1.053 176.378 177.300 0.219 0.000 1.223 263 P CA -0.294 62.962 63.100 0.261 0.000 0.785 263 P CB 1.309 33.197 31.700 0.314 0.000 0.923 264 A N 2.066 125.050 122.820 0.273 0.000 2.337 264 A HA 0.431 4.750 4.320 -0.002 0.000 0.329 264 A C 0.152 177.928 177.584 0.320 0.000 1.146 264 A CA -0.776 51.399 52.037 0.229 0.000 0.800 264 A CB 0.152 19.247 19.000 0.158 0.000 1.220 264 A HN 0.514 nan 8.150 nan 0.000 0.472 265 N N 0.340 119.209 118.700 0.283 0.000 2.374 265 N HA 0.403 5.142 4.740 -0.002 0.000 0.241 265 N C -0.055 175.613 175.510 0.264 0.000 1.262 265 N CA 1.039 54.293 53.050 0.341 0.000 0.880 265 N CB 0.686 39.338 38.487 0.275 0.000 1.105 265 N HN 0.920 nan 8.380 nan 0.000 0.438 266 A N 0.095 123.074 122.820 0.265 0.000 2.556 266 A HA 0.765 5.084 4.320 -0.002 0.000 0.294 266 A C -0.844 176.778 177.584 0.064 0.000 1.091 266 A CA -0.610 51.467 52.037 0.067 0.000 0.704 266 A CB 1.224 20.123 19.000 -0.169 0.000 1.300 266 A HN 0.483 nan 8.150 nan 0.000 0.406 267 S N -0.356 115.345 115.700 0.002 0.000 2.568 267 S HA 0.909 5.378 4.470 -0.002 0.000 0.293 267 S C -0.601 173.981 174.600 -0.030 0.000 1.089 267 S CA -0.485 57.721 58.200 0.011 0.000 0.945 267 S CB 1.888 65.099 63.200 0.019 0.000 1.077 267 S HN 1.280 nan 8.310 nan 0.000 0.485 268 T N -0.217 114.325 114.554 -0.020 0.000 3.047 268 T HA 0.551 4.900 4.350 -0.002 0.000 0.340 268 T C -1.002 173.689 174.700 -0.015 0.000 1.421 268 T CA -0.422 61.657 62.100 -0.036 0.000 1.090 268 T CB 0.655 69.480 68.868 -0.072 0.000 1.292 268 T HN 0.874 nan 8.240 nan 0.000 0.480 269 V N 4.637 124.542 119.914 -0.015 0.000 2.637 269 V HA 0.559 4.678 4.120 -0.002 0.000 0.296 269 V C 1.079 177.170 176.094 -0.004 0.000 1.046 269 V CA -0.193 62.104 62.300 -0.006 0.000 1.066 269 V CB 0.339 32.158 31.823 -0.006 0.000 0.968 269 V HN 0.896 nan 8.190 nan 0.000 0.483 270 V N 5.501 125.418 119.914 0.004 0.000 2.681 270 V HA 0.387 4.506 4.120 -0.002 0.000 0.306 270 V C 1.751 177.847 176.094 0.004 0.000 1.077 270 V CA 1.836 64.140 62.300 0.008 0.000 1.224 270 V CB -0.087 31.743 31.823 0.012 0.000 0.879 270 V HN 2.200 nan 8.190 nan 0.000 0.494 271 G N 3.172 111.975 108.800 0.006 0.000 2.258 271 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.233 271 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.233 271 G C 0.647 175.551 174.900 0.006 0.000 1.006 271 G CA 0.212 45.317 45.100 0.009 0.000 0.620 271 G HN 1.406 nan 8.290 nan 0.000 0.511 272 G N -0.184 108.611 108.800 -0.008 0.000 2.583 272 G HA2 0.470 4.429 3.960 -0.002 0.000 0.275 272 G HA3 0.470 4.429 3.960 -0.002 0.000 0.275 272 G C -0.444 174.436 174.900 -0.034 0.000 1.342 272 G CA 0.652 45.740 45.100 -0.020 0.000 1.030 272 G HN 0.379 nan 8.290 nan 0.000 0.520 273 D N -2.454 117.909 120.400 -0.062 0.000 2.423 273 D HA 0.667 5.306 4.640 -0.002 0.000 0.235 273 D C -0.557 175.606 176.300 -0.230 0.000 1.011 273 D CA -0.184 53.741 54.000 -0.126 0.000 0.963 273 D CB 2.449 43.220 40.800 -0.049 0.000 1.349 273 D HN 0.389 nan 8.370 nan 0.000 0.508 274 V N -0.292 119.398 119.914 -0.374 0.000 3.234 274 V HA 0.517 4.636 4.120 -0.002 0.000 0.280 274 V C -2.016 173.703 176.094 -0.626 0.000 1.580 274 V CA -0.595 61.425 62.300 -0.467 0.000 1.032 274 V CB 2.036 33.550 31.823 -0.516 0.000 1.203 274 V HN 0.775 nan 8.190 nan 0.000 0.459 275 E N 3.331 123.133 120.200 -0.663 0.000 2.416 275 E HA 0.718 5.067 4.350 -0.002 0.000 0.273 275 E C -2.026 174.121 176.600 -0.755 0.000 0.935 275 E CA -0.785 55.227 56.400 -0.646 0.000 0.784 275 E CB 2.588 32.048 29.700 -0.400 0.000 1.301 275 E HN 0.383 nan 8.360 nan 0.000 0.454 276 F N 0.939 120.642 119.950 -0.413 0.000 2.577 276 F HA 0.308 4.834 4.527 -0.002 0.000 0.344 276 F C -0.483 175.252 175.800 -0.109 0.000 1.145 276 F CA -0.829 56.989 58.000 -0.304 0.000 0.996 276 F CB 1.753 40.440 39.000 -0.521 0.000 1.248 276 F HN 0.279 nan 8.300 nan 0.000 0.447 277 V N 1.714 121.770 119.914 0.235 0.000 3.036 277 V HA 0.468 4.587 4.120 -0.002 0.000 0.308 277 V C -0.109 176.213 176.094 0.380 0.000 1.070 277 V CA -0.691 61.766 62.300 0.262 0.000 1.056 277 V CB 1.831 33.734 31.823 0.134 0.000 1.084 277 V HN 0.891 nan 8.190 nan 0.000 0.471 278 c N 3.553 122.323 118.600 0.284 0.000 3.080 278 c HA 0.469 5.038 4.570 -0.002 0.000 0.388 278 c C -0.677 173.449 174.090 0.059 0.000 1.079 278 c CA -1.176 55.246 56.329 0.156 0.000 1.289 278 c CB 0.145 42.688 42.510 0.056 0.000 1.702 278 c HN 0.916 nan 8.230 nan 0.000 0.516 279 K N 3.335 123.759 120.400 0.040 0.000 2.270 279 K HA 0.737 5.056 4.320 -0.002 0.000 0.276 279 K C -0.587 175.961 176.600 -0.086 0.000 1.023 279 K CA -0.049 56.217 56.287 -0.035 0.000 0.955 279 K CB 1.011 33.511 32.500 0.000 0.000 0.975 279 K HN 0.599 nan 8.250 nan 0.000 0.471 280 V N 4.941 124.717 119.914 -0.231 0.000 2.735 280 V HA 0.411 4.530 4.120 -0.002 0.000 0.310 280 V C -1.333 174.486 176.094 -0.459 0.000 1.061 280 V CA -0.797 61.374 62.300 -0.214 0.000 0.913 280 V CB 1.474 33.217 31.823 -0.133 0.000 1.005 280 V HN 0.624 nan 8.190 nan 0.000 0.428 281 Y N 2.055 122.347 120.300 -0.014 0.000 2.326 281 Y HA 0.704 5.253 4.550 -0.002 0.000 0.331 281 Y C 0.259 176.152 175.900 -0.013 0.000 0.962 281 Y CA -0.321 57.773 58.100 -0.011 0.000 1.167 281 Y CB 2.162 40.613 38.460 -0.016 0.000 1.148 281 Y HN 0.570 nan 8.280 nan 0.000 0.463 282 S N 2.013 117.759 115.700 0.075 0.000 2.584 282 S HA 0.140 4.609 4.470 -0.002 0.000 0.280 282 S C -0.139 174.488 174.600 0.045 0.000 1.162 282 S CA -0.684 57.547 58.200 0.051 0.000 0.951 282 S CB 0.976 64.188 63.200 0.019 0.000 1.108 282 S HN 0.789 nan 8.310 nan 0.000 0.464 283 D N 3.626 124.056 120.400 0.049 0.000 2.084 283 D HA 0.148 4.787 4.640 -0.002 0.000 0.199 283 D C 0.990 177.322 176.300 0.053 0.000 0.981 283 D CA 1.317 55.348 54.000 0.052 0.000 0.841 283 D CB -0.207 40.627 40.800 0.057 0.000 0.997 283 D HN 0.782 nan 8.370 nan 0.000 0.454 284 A N 0.754 123.604 122.820 0.049 0.000 2.511 284 A HA 0.136 4.455 4.320 -0.002 0.000 0.242 284 A C 0.194 177.825 177.584 0.077 0.000 1.069 284 A CA -0.127 51.965 52.037 0.092 0.000 0.763 284 A CB 0.084 19.118 19.000 0.058 0.000 1.001 284 A HN 0.287 nan 8.150 nan 0.000 0.498 285 Q N 2.342 122.203 119.800 0.101 0.000 2.436 285 Q HA 0.100 4.439 4.340 -0.002 0.000 0.326 285 Q C -2.146 173.905 176.000 0.084 0.000 1.079 285 Q CA 0.109 55.962 55.803 0.084 0.000 1.049 285 Q CB 0.245 29.037 28.738 0.089 0.000 1.047 285 Q HN 0.549 nan 8.270 nan 0.000 0.386 286 P HA 0.200 nan 4.420 nan 0.000 0.293 286 P C -1.571 175.789 177.300 0.100 0.000 1.291 286 P CA -0.549 62.586 63.100 0.059 0.000 0.867 286 P CB 1.156 32.862 31.700 0.011 0.000 1.074 287 H N 2.065 121.134 119.070 -0.001 0.000 2.551 287 H HA 0.513 5.068 4.556 -0.002 0.000 0.321 287 H C -0.487 174.830 175.328 -0.018 0.000 1.028 287 H CA -0.483 55.568 56.048 0.006 0.000 1.215 287 H CB 0.041 29.806 29.762 0.004 0.000 1.414 287 H HN 0.221 nan 8.280 nan 0.000 0.480 288 I N 5.299 125.691 120.570 -0.298 0.000 2.385 288 I HA 0.260 4.429 4.170 -0.002 0.000 0.294 288 I C -0.560 175.378 176.117 -0.299 0.000 0.988 288 I CA -0.476 60.664 61.300 -0.267 0.000 1.265 288 I CB 1.302 39.184 38.000 -0.196 0.000 1.388 288 I HN 0.631 nan 8.210 nan 0.000 0.480 289 Q N 5.200 124.837 119.800 -0.272 0.000 2.280 289 Q HA 0.301 4.640 4.340 -0.002 0.000 0.259 289 Q C -2.212 173.672 176.000 -0.193 0.000 0.964 289 Q CA -0.840 54.887 55.803 -0.127 0.000 0.844 289 Q CB 1.071 29.805 28.738 -0.007 0.000 1.334 289 Q HN 0.524 nan 8.270 nan 0.000 0.423 290 W N 3.753 125.054 121.300 0.001 0.000 2.433 290 W HA 0.395 5.053 4.660 -0.002 0.000 0.331 290 W C -0.620 175.892 176.519 -0.012 0.000 1.110 290 W CA -0.295 57.051 57.345 0.002 0.000 1.450 290 W CB 0.508 29.991 29.460 0.039 0.000 1.348 290 W HN 0.514 nan 8.180 nan 0.000 0.415 291 I N 3.748 124.379 120.570 0.103 0.000 2.499 291 I HA 0.367 4.536 4.170 -0.002 0.000 0.296 291 I C 0.123 176.220 176.117 -0.033 0.000 0.992 291 I CA -1.222 60.097 61.300 0.032 0.000 1.297 291 I CB 1.283 39.270 38.000 -0.022 0.000 1.410 291 I HN 0.249 nan 8.210 nan 0.000 0.507 292 K N 2.785 123.138 120.400 -0.077 0.000 2.508 292 K HA 0.388 4.707 4.320 -0.002 0.000 0.260 292 K C -1.209 175.349 176.600 -0.070 0.000 0.949 292 K CA -0.820 55.351 56.287 -0.193 0.000 0.834 292 K CB 1.205 33.472 32.500 -0.388 0.000 1.365 292 K HN 0.583 nan 8.250 nan 0.000 0.437 293 H N 2.414 121.364 119.070 -0.201 0.000 2.742 293 H HA 0.413 4.968 4.556 -0.002 0.000 0.302 293 H C -0.969 174.286 175.328 -0.121 0.000 1.069 293 H CA -0.047 55.920 56.048 -0.136 0.000 1.446 293 H CB 0.328 30.010 29.762 -0.133 0.000 1.462 293 H HN 0.327 nan 8.280 nan 0.000 0.499 294 V N 3.895 123.923 119.914 0.189 0.000 3.145 294 V HA 0.385 4.504 4.120 -0.002 0.000 0.311 294 V C -0.036 176.045 176.094 -0.021 0.000 1.238 294 V CA -1.093 61.194 62.300 -0.022 0.000 1.066 294 V CB 2.119 33.936 31.823 -0.011 0.000 1.144 294 V HN 0.719 nan 8.190 nan 0.000 0.465 295 E N 0.601 120.752 120.200 -0.082 0.000 2.227 295 E HA 0.540 4.889 4.350 -0.002 0.000 0.268 295 E C -1.375 175.100 176.600 -0.209 0.000 0.907 295 E CA -0.806 55.539 56.400 -0.090 0.000 0.786 295 E CB 1.528 31.169 29.700 -0.098 0.000 1.191 295 E HN 0.412 nan 8.360 nan 0.000 0.411 296 K N 3.430 123.611 120.400 -0.365 0.000 2.604 296 K HA 0.279 4.598 4.320 -0.002 0.000 0.247 296 K C -1.072 175.374 176.600 -0.256 0.000 0.956 296 K CA -0.570 55.413 56.287 -0.507 0.000 0.896 296 K CB 1.150 32.931 32.500 -1.198 0.000 1.131 296 K HN 0.617 nan 8.250 nan 0.000 0.440 297 N N 1.739 120.353 118.700 -0.143 0.000 2.756 297 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 297 N C 0.694 176.189 175.510 -0.025 0.000 1.062 297 N CA 1.103 54.113 53.050 -0.066 0.000 0.696 297 N CB -1.227 37.232 38.487 -0.048 0.000 0.946 297 N HN 1.050 nan 8.380 nan 0.000 0.548 298 G N -0.967 107.816 108.800 -0.028 0.000 2.220 298 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.269 298 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.269 298 G C 0.134 175.054 174.900 0.034 0.000 0.977 298 G CA 1.038 46.138 45.100 -0.000 0.000 0.634 298 G HN 1.426 nan 8.290 nan 0.000 0.539 299 S N -0.852 114.887 115.700 0.066 0.000 2.437 299 S HA 0.684 5.153 4.470 -0.002 0.000 0.305 299 S C 0.719 175.449 174.600 0.217 0.000 1.109 299 S CA 0.084 58.379 58.200 0.158 0.000 1.099 299 S CB 2.231 65.563 63.200 0.219 0.000 1.004 299 S HN 0.317 nan 8.310 nan 0.000 0.475 300 K N 1.488 121.967 120.400 0.132 0.000 2.288 300 K HA 0.094 4.413 4.320 -0.002 0.000 0.201 300 K C -0.712 175.766 176.600 -0.204 0.000 1.048 300 K CA 0.916 57.164 56.287 -0.066 0.000 0.956 300 K CB 0.065 32.426 32.500 -0.232 0.000 0.746 300 K HN 0.742 nan 8.250 nan 0.000 0.461 301 Y N -1.308 119.096 120.300 0.173 0.000 2.570 301 Y HA 0.466 5.015 4.550 -0.002 0.000 0.345 301 Y C 0.689 176.347 175.900 -0.403 0.000 1.014 301 Y CA -1.192 56.820 58.100 -0.147 0.000 1.063 301 Y CB 1.654 40.070 38.460 -0.074 0.000 1.272 301 Y HN -0.132 nan 8.280 nan 0.000 0.477 302 G N 0.718 109.158 108.800 -0.599 0.000 2.522 302 G HA2 0.326 4.285 3.960 -0.002 0.000 0.304 302 G HA3 0.326 4.285 3.960 -0.002 0.000 0.304 302 G C -1.796 173.053 174.900 -0.084 0.000 1.210 302 G CA -1.475 43.355 45.100 -0.449 0.000 0.960 302 G HN 0.457 nan 8.290 nan 0.000 0.497 303 P HA -0.091 nan 4.420 nan 0.000 0.221 303 P C 0.626 177.918 177.300 -0.013 0.000 1.145 303 P CA 1.319 64.427 63.100 0.014 0.000 0.795 303 P CB 0.178 31.900 31.700 0.036 0.000 0.775 304 D N -1.375 119.004 120.400 -0.035 0.000 2.340 304 D HA 0.080 4.719 4.640 -0.002 0.000 0.220 304 D C 1.502 177.770 176.300 -0.053 0.000 1.039 304 D CA 0.631 54.608 54.000 -0.038 0.000 0.866 304 D CB -0.876 39.902 40.800 -0.037 0.000 0.913 304 D HN 0.248 nan 8.370 nan 0.000 0.523 305 G N -0.054 108.710 108.800 -0.061 0.000 2.176 305 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.253 305 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.253 305 G C 0.009 174.867 174.900 -0.071 0.000 0.979 305 G CA 0.347 45.393 45.100 -0.090 0.000 0.641 305 G HN 0.406 nan 8.290 nan 0.000 0.530 306 L N 1.995 123.194 121.223 -0.041 0.000 2.375 306 L HA 0.538 4.877 4.340 -0.002 0.000 0.268 306 L C -1.382 175.493 176.870 0.008 0.000 1.058 306 L CA -2.404 52.427 54.840 -0.015 0.000 0.803 306 L CB 1.392 43.415 42.059 -0.060 0.000 1.212 306 L HN -0.049 nan 8.230 nan 0.000 0.451 307 P HA 0.027 nan 4.420 nan 0.000 0.274 307 P C -1.441 175.690 177.300 -0.282 0.000 1.231 307 P CA -0.146 62.779 63.100 -0.291 0.000 0.790 307 P CB 0.401 31.705 31.700 -0.660 0.000 0.951 308 Y N 1.023 121.273 120.300 -0.082 0.000 2.365 308 Y HA 0.274 4.823 4.550 -0.002 0.000 0.340 308 Y C 0.814 176.710 175.900 -0.006 0.000 1.016 308 Y CA -0.320 57.774 58.100 -0.009 0.000 1.196 308 Y CB 0.519 38.995 38.460 0.027 0.000 1.167 308 Y HN 0.061 nan 8.280 nan 0.000 0.509 309 L N 4.471 125.768 121.223 0.122 0.000 2.334 309 L HA 0.568 4.908 4.340 -0.002 0.000 0.273 309 L C -0.444 176.466 176.870 0.067 0.000 1.013 309 L CA -1.013 53.862 54.840 0.057 0.000 0.816 309 L CB 1.954 44.011 42.059 -0.003 0.000 1.278 309 L HN 0.492 nan 8.230 nan 0.000 0.431 310 K N 1.454 121.880 120.400 0.044 0.000 2.324 310 K HA 0.532 4.851 4.320 -0.002 0.000 0.253 310 K C -1.387 175.242 176.600 0.049 0.000 0.932 310 K CA -0.634 55.678 56.287 0.042 0.000 0.799 310 K CB 2.210 34.724 32.500 0.023 0.000 1.154 310 K HN 0.339 nan 8.250 nan 0.000 0.425 311 V N 7.132 127.092 119.914 0.076 0.000 2.284 311 V HA 0.096 4.215 4.120 -0.002 0.000 0.260 311 V C 1.244 177.413 176.094 0.124 0.000 1.084 311 V CA -0.279 62.089 62.300 0.113 0.000 0.894 311 V CB 0.454 32.367 31.823 0.150 0.000 1.119 311 V HN 0.854 nan 8.190 nan 0.000 0.484 312 L N 2.793 124.094 121.223 0.129 0.000 2.265 312 L HA 0.024 4.363 4.340 -0.002 0.000 0.215 312 L C 1.053 177.984 176.870 0.102 0.000 1.117 312 L CA 1.293 56.203 54.840 0.116 0.000 0.782 312 L CB -0.240 41.903 42.059 0.141 0.000 0.914 312 L HN 0.610 nan 8.230 nan 0.000 0.441 313 K N -0.465 120.026 120.400 0.153 0.000 2.622 313 K HA 0.256 4.575 4.320 -0.002 0.000 0.263 313 K C -1.438 175.233 176.600 0.119 0.000 0.947 313 K CA -0.644 55.683 56.287 0.067 0.000 0.885 313 K CB 1.082 33.648 32.500 0.110 0.000 1.362 313 K HN 0.122 nan 8.250 nan 0.000 0.413 314 H N -0.750 118.375 119.070 0.091 0.000 2.941 314 H HA 0.613 5.168 4.556 -0.002 0.000 0.344 314 H C -0.964 174.322 175.328 -0.071 0.000 1.235 314 H CA -0.929 55.097 56.048 -0.038 0.000 1.149 314 H CB 1.226 30.965 29.762 -0.038 0.000 1.885 314 H HN 0.310 nan 8.280 nan 0.000 0.558 315 S N -0.543 115.156 115.700 -0.001 0.000 2.580 315 S HA 0.626 5.096 4.470 -0.002 0.000 0.274 315 S C 0.445 175.229 174.600 0.307 0.000 1.329 315 S CA 0.385 58.612 58.200 0.045 0.000 1.036 315 S CB 0.725 63.864 63.200 -0.101 0.000 0.919 315 S HN 1.073 nan 8.310 nan 0.000 0.515 316 G N 0.406 109.331 108.800 0.208 0.000 2.336 316 G HA2 0.235 4.194 3.960 -0.002 0.000 0.286 316 G HA3 0.235 4.194 3.960 -0.002 0.000 0.286 316 G C 0.057 175.035 174.900 0.129 0.000 1.269 316 G CA -0.865 44.366 45.100 0.218 0.000 0.873 316 G HN 0.540 nan 8.290 nan 0.000 0.494 317 I N 0.349 120.988 120.570 0.116 0.000 2.761 317 I HA -0.013 4.156 4.170 -0.002 0.000 0.261 317 I C 1.964 178.117 176.117 0.061 0.000 1.198 317 I CA 0.853 62.199 61.300 0.076 0.000 1.482 317 I CB -0.135 37.905 38.000 0.067 0.000 1.100 317 I HN 0.417 nan 8.210 nan 0.000 0.445 318 N N -0.151 118.587 118.700 0.063 0.000 2.353 318 N HA 0.052 4.791 4.740 -0.002 0.000 0.185 318 N C -0.124 175.399 175.510 0.021 0.000 1.098 318 N CA -0.016 53.056 53.050 0.036 0.000 0.872 318 N CB 0.493 38.998 38.487 0.029 0.000 0.970 318 N HN 0.084 nan 8.380 nan 0.000 0.467 319 S N -0.148 115.567 115.700 0.026 0.000 2.498 319 S HA 0.123 4.592 4.470 -0.002 0.000 0.317 319 S C 0.896 175.515 174.600 0.033 0.000 1.090 319 S CA -0.828 57.384 58.200 0.019 0.000 1.089 319 S CB 1.747 64.948 63.200 0.003 0.000 0.997 319 S HN 0.209 nan 8.310 nan 0.000 0.470 320 S N 1.673 117.390 115.700 0.030 0.000 2.527 320 S HA 0.126 4.595 4.470 -0.002 0.000 0.222 320 S C 0.512 175.132 174.600 0.033 0.000 0.985 320 S CA 0.134 58.353 58.200 0.030 0.000 0.921 320 S CB -0.137 63.078 63.200 0.025 0.000 0.772 320 S HN 0.599 nan 8.310 nan 0.000 0.529 321 N N 0.220 118.943 118.700 0.038 0.000 2.732 321 N HA 0.432 5.171 4.740 -0.002 0.000 0.247 321 N C 0.053 175.610 175.510 0.079 0.000 1.305 321 N CA 0.325 53.404 53.050 0.048 0.000 0.762 321 N CB 1.284 39.795 38.487 0.040 0.000 1.361 321 N HN 0.188 nan 8.380 nan 0.000 0.545 322 A N 1.539 124.413 122.820 0.091 0.000 2.168 322 A HA -0.001 4.318 4.320 -0.002 0.000 0.215 322 A C 1.564 179.323 177.584 0.292 0.000 1.152 322 A CA 0.882 53.019 52.037 0.166 0.000 0.716 322 A CB -0.048 19.000 19.000 0.080 0.000 0.794 322 A HN 0.660 nan 8.150 nan 0.000 0.465 323 E N -0.912 119.398 120.200 0.183 0.000 2.338 323 E HA 0.026 4.375 4.350 -0.002 0.000 0.197 323 E C 0.037 176.837 176.600 0.334 0.000 1.007 323 E CA 0.394 56.919 56.400 0.207 0.000 0.849 323 E CB 0.156 29.907 29.700 0.085 0.000 0.774 323 E HN 0.341 nan 8.360 nan 0.000 0.506 324 V N 1.144 121.205 119.914 0.245 0.000 2.680 324 V HA 0.399 4.518 4.120 -0.002 0.000 0.309 324 V C -1.634 174.410 176.094 -0.083 0.000 1.052 324 V CA -0.913 61.447 62.300 0.101 0.000 0.908 324 V CB 1.885 33.715 31.823 0.011 0.000 1.001 324 V HN 0.023 nan 8.190 nan 0.000 0.431 325 L N 6.981 127.960 121.223 -0.406 0.000 2.427 325 L HA 0.892 5.231 4.340 -0.002 0.000 0.264 325 L C -0.051 176.496 176.870 -0.537 0.000 0.989 325 L CA -0.221 54.222 54.840 -0.662 0.000 0.865 325 L CB 1.015 42.165 42.059 -1.514 0.000 1.209 325 L HN 0.831 nan 8.230 nan 0.000 0.430 326 A N 4.750 127.297 122.820 -0.456 0.000 2.331 326 A HA 0.717 5.036 4.320 -0.002 0.000 0.283 326 A C -1.018 176.137 177.584 -0.715 0.000 1.142 326 A CA -0.370 51.269 52.037 -0.663 0.000 0.812 326 A CB 0.479 18.996 19.000 -0.805 0.000 1.074 326 A HN 0.577 nan 8.150 nan 0.000 0.497 327 L N 3.280 124.055 121.223 -0.747 0.000 2.318 327 L HA 0.485 4.824 4.340 -0.002 0.000 0.277 327 L C -0.944 175.634 176.870 -0.486 0.000 1.008 327 L CA -0.194 54.355 54.840 -0.485 0.000 0.846 327 L CB 0.225 42.067 42.059 -0.362 0.000 1.220 327 L HN 0.587 nan 8.230 nan 0.000 0.423 328 F N 2.626 122.521 119.950 -0.093 0.000 2.379 328 F HA 0.385 4.911 4.527 -0.002 0.000 0.332 328 F C 1.354 177.122 175.800 -0.054 0.000 1.096 328 F CA -0.723 57.232 58.000 -0.075 0.000 1.105 328 F CB 0.575 39.538 39.000 -0.062 0.000 1.189 328 F HN 0.494 nan 8.300 nan 0.000 0.515 329 N N 0.443 119.230 118.700 0.144 0.000 2.688 329 N HA -0.178 4.561 4.740 -0.002 0.000 0.258 329 N C -0.939 174.593 175.510 0.038 0.000 1.016 329 N CA 0.078 53.169 53.050 0.070 0.000 0.747 329 N CB -0.708 37.819 38.487 0.067 0.000 0.895 329 N HN 0.284 nan 8.380 nan 0.000 0.543 330 V N 1.469 121.387 119.914 0.007 0.000 2.506 330 V HA -0.063 4.056 4.120 -0.002 0.000 0.296 330 V C 1.506 177.611 176.094 0.019 0.000 1.004 330 V CA 0.645 62.945 62.300 -0.000 0.000 1.150 330 V CB 0.309 32.112 31.823 -0.035 0.000 0.911 330 V HN 0.454 nan 8.190 nan 0.000 0.476 331 T N 1.016 115.589 114.554 0.032 0.000 2.913 331 T HA 0.291 4.640 4.350 -0.002 0.000 0.287 331 T C 1.017 175.741 174.700 0.040 0.000 1.008 331 T CA -0.405 61.714 62.100 0.032 0.000 1.067 331 T CB 1.488 70.375 68.868 0.033 0.000 0.996 331 T HN 0.685 nan 8.240 nan 0.000 0.513 332 E N 1.450 121.671 120.200 0.035 0.000 2.086 332 E HA -0.214 4.135 4.350 -0.002 0.000 0.200 332 E C 2.312 178.944 176.600 0.053 0.000 1.012 332 E CA 1.580 58.005 56.400 0.042 0.000 0.812 332 E CB -0.653 29.066 29.700 0.032 0.000 0.743 332 E HN 0.872 nan 8.360 nan 0.000 0.453 333 A N 0.771 123.616 122.820 0.042 0.000 2.194 333 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 333 A C 1.520 179.142 177.584 0.063 0.000 1.162 333 A CA 1.665 53.725 52.037 0.038 0.000 0.674 333 A CB -0.394 18.617 19.000 0.020 0.000 0.789 333 A HN 0.278 nan 8.150 nan 0.000 0.470 334 D N 0.161 120.619 120.400 0.097 0.000 2.312 334 D HA 0.135 4.775 4.640 -0.002 0.000 0.211 334 D C 1.121 177.579 176.300 0.263 0.000 0.964 334 D CA 0.896 55.004 54.000 0.180 0.000 0.877 334 D CB -0.257 40.638 40.800 0.158 0.000 0.924 334 D HN 0.489 nan 8.370 nan 0.000 0.515 335 A N 0.240 123.172 122.820 0.186 0.000 2.466 335 A HA 0.488 4.807 4.320 -0.002 0.000 0.238 335 A C 1.014 178.728 177.584 0.217 0.000 1.074 335 A CA 0.838 53.010 52.037 0.226 0.000 0.774 335 A CB 0.330 19.431 19.000 0.168 0.000 1.015 335 A HN 0.306 nan 8.150 nan 0.000 0.498 336 G N -0.139 108.827 108.800 0.277 0.000 2.346 336 G HA2 0.259 4.218 3.960 -0.002 0.000 0.294 336 G HA3 0.259 4.218 3.960 -0.002 0.000 0.294 336 G C -0.842 173.948 174.900 -0.183 0.000 1.294 336 G CA -0.225 44.947 45.100 0.121 0.000 0.962 336 G HN 0.966 nan 8.290 nan 0.000 0.508 337 E N -0.503 119.361 120.200 -0.560 0.000 2.259 337 E HA 0.563 4.912 4.350 -0.002 0.000 0.281 337 E C -1.197 175.032 176.600 -0.619 0.000 1.027 337 E CA -0.557 55.226 56.400 -1.029 0.000 0.838 337 E CB 0.660 29.680 29.700 -1.134 0.000 1.066 337 E HN 0.369 nan 8.360 nan 0.000 0.401 338 Y N 3.941 123.870 120.300 -0.619 0.000 2.388 338 Y HA 0.337 4.886 4.550 -0.002 0.000 0.328 338 Y C -0.047 175.702 175.900 -0.253 0.000 0.963 338 Y CA -0.575 57.297 58.100 -0.381 0.000 1.240 338 Y CB 0.787 38.895 38.460 -0.587 0.000 1.118 338 Y HN 0.431 nan 8.280 nan 0.000 0.484 339 I N 3.076 123.603 120.570 -0.071 0.000 2.472 339 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 339 I C -0.165 175.878 176.117 -0.124 0.000 1.016 339 I CA -0.380 60.859 61.300 -0.102 0.000 1.348 339 I CB 0.830 38.755 38.000 -0.126 0.000 1.417 339 I HN 0.597 nan 8.210 nan 0.000 0.521 340 c N 7.325 125.729 118.600 -0.326 0.000 2.322 340 c HA 0.505 5.074 4.570 -0.002 0.000 0.324 340 c C -0.382 173.447 174.090 -0.435 0.000 1.249 340 c CA -0.666 55.221 56.329 -0.736 0.000 1.453 340 c CB -0.022 41.866 42.510 -1.036 0.000 2.145 340 c HN 0.888 nan 8.230 nan 0.000 0.466 341 K N 5.684 125.855 120.400 -0.381 0.000 2.450 341 K HA 0.712 5.031 4.320 -0.002 0.000 0.257 341 K C -1.355 175.123 176.600 -0.204 0.000 0.953 341 K CA -0.419 55.735 56.287 -0.222 0.000 0.844 341 K CB 1.450 33.867 32.500 -0.140 0.000 1.103 341 K HN 0.642 nan 8.250 nan 0.000 0.429 342 V N 2.887 122.707 119.914 -0.156 0.000 2.513 342 V HA 0.555 4.674 4.120 -0.002 0.000 0.299 342 V C -0.674 175.391 176.094 -0.048 0.000 1.035 342 V CA -0.652 61.582 62.300 -0.110 0.000 0.889 342 V CB 1.579 33.337 31.823 -0.107 0.000 0.988 342 V HN 0.959 nan 8.190 nan 0.000 0.440 343 S N 3.265 118.963 115.700 -0.002 0.000 2.537 343 S HA 0.636 5.105 4.470 -0.002 0.000 0.270 343 S C -1.027 173.596 174.600 0.039 0.000 1.142 343 S CA -1.081 57.127 58.200 0.013 0.000 0.870 343 S CB 1.832 65.045 63.200 0.022 0.000 1.112 343 S HN 0.940 nan 8.310 nan 0.000 0.466 344 N N -0.239 118.462 118.700 0.002 0.000 2.629 344 N HA 0.327 5.066 4.740 -0.002 0.000 0.279 344 N C 0.435 175.940 175.510 -0.008 0.000 1.344 344 N CA -1.170 51.882 53.050 0.005 0.000 0.789 344 N CB 0.681 39.133 38.487 -0.058 0.000 1.508 344 N HN 0.709 nan 8.380 nan 0.000 0.516 345 Y N -0.799 119.498 120.300 -0.004 0.000 2.651 345 Y HA 0.031 4.580 4.550 -0.002 0.000 0.293 345 Y C 0.885 176.775 175.900 -0.018 0.000 1.151 345 Y CA 0.660 58.750 58.100 -0.017 0.000 1.362 345 Y CB -0.415 38.033 38.460 -0.020 0.000 0.973 345 Y HN 0.453 nan 8.280 nan 0.000 0.561 346 I N -0.027 120.314 120.570 -0.382 0.000 2.810 346 I HA 0.401 4.570 4.170 -0.002 0.000 0.262 346 I C 1.508 177.547 176.117 -0.129 0.000 1.131 346 I CA 1.019 62.142 61.300 -0.295 0.000 1.453 346 I CB 0.087 37.839 38.000 -0.414 0.000 1.161 346 I HN 0.351 nan 8.210 nan 0.000 0.444 347 G N -0.654 108.083 108.800 -0.106 0.000 2.489 347 G HA2 0.595 4.554 3.960 -0.002 0.000 0.305 347 G HA3 0.595 4.554 3.960 -0.002 0.000 0.305 347 G C -1.898 172.978 174.900 -0.039 0.000 1.311 347 G CA -0.356 44.712 45.100 -0.055 0.000 0.813 347 G HN 0.090 nan 8.290 nan 0.000 0.480 348 Q N -1.324 118.460 119.800 -0.027 0.000 2.605 348 Q HA 0.915 5.254 4.340 -0.002 0.000 0.296 348 Q C -0.623 175.361 176.000 -0.026 0.000 1.056 348 Q CA -0.406 55.382 55.803 -0.025 0.000 0.778 348 Q CB 1.574 30.299 28.738 -0.023 0.000 1.497 348 Q HN 1.935 nan 8.270 nan 0.000 0.443 349 A N 0.660 123.458 122.820 -0.036 0.000 2.593 349 A HA 0.910 5.229 4.320 -0.002 0.000 0.290 349 A C -1.709 175.839 177.584 -0.061 0.000 1.126 349 A CA -0.220 51.795 52.037 -0.037 0.000 0.695 349 A CB 1.540 20.525 19.000 -0.025 0.000 1.290 349 A HN 1.207 nan 8.150 nan 0.000 0.414 350 N N -0.214 118.450 118.700 -0.061 0.000 2.635 350 N HA 0.504 5.243 4.740 -0.002 0.000 0.260 350 N C -1.482 173.985 175.510 -0.072 0.000 1.078 350 N CA -0.544 52.452 53.050 -0.090 0.000 1.012 350 N CB 1.156 39.590 38.487 -0.089 0.000 1.677 350 N HN 0.653 nan 8.380 nan 0.000 0.514 351 Q N 0.538 120.281 119.800 -0.094 0.000 2.421 351 Q HA 0.753 5.092 4.340 -0.002 0.000 0.280 351 Q C -1.171 174.783 176.000 -0.077 0.000 1.085 351 Q CA -1.110 54.660 55.803 -0.054 0.000 0.807 351 Q CB 2.386 31.111 28.738 -0.022 0.000 1.405 351 Q HN 0.834 nan 8.270 nan 0.000 0.419 352 S N -0.360 115.312 115.700 -0.047 0.000 2.709 352 S HA 0.990 5.459 4.470 -0.002 0.000 0.302 352 S C -0.863 173.711 174.600 -0.043 0.000 1.127 352 S CA -0.657 57.482 58.200 -0.102 0.000 0.905 352 S CB 1.981 65.051 63.200 -0.218 0.000 1.151 352 S HN 0.795 nan 8.310 nan 0.000 0.510 353 A N -0.287 122.434 122.820 -0.165 0.000 2.567 353 A HA 0.781 5.100 4.320 -0.002 0.000 0.289 353 A C -2.059 175.447 177.584 -0.130 0.000 1.177 353 A CA -0.809 51.222 52.037 -0.009 0.000 0.694 353 A CB 0.940 19.928 19.000 -0.019 0.000 1.292 353 A HN 0.773 nan 8.150 nan 0.000 0.425 354 W N -0.141 121.203 121.300 0.073 0.000 2.844 354 W HA 0.590 5.249 4.660 -0.002 0.000 0.340 354 W C -1.587 175.107 176.519 0.292 0.000 1.093 354 W CA -0.470 56.964 57.345 0.147 0.000 1.212 354 W CB 2.052 31.583 29.460 0.118 0.000 1.422 354 W HN 0.641 nan 8.180 nan 0.000 0.515 355 L N 3.292 124.825 121.223 0.517 0.000 2.333 355 L HA 0.528 4.867 4.340 -0.002 0.000 0.280 355 L C -0.013 177.057 176.870 0.333 0.000 1.004 355 L CA -0.023 55.075 54.840 0.429 0.000 0.820 355 L CB 1.607 43.894 42.059 0.379 0.000 1.247 355 L HN 0.318 nan 8.230 nan 0.000 0.416 356 T N 2.302 116.989 114.554 0.222 0.000 2.792 356 T HA 0.700 5.049 4.350 -0.002 0.000 0.280 356 T C -0.652 174.106 174.700 0.097 0.000 0.990 356 T CA -0.684 61.514 62.100 0.163 0.000 0.960 356 T CB 1.300 70.243 68.868 0.125 0.000 0.939 356 T HN 0.345 nan 8.240 nan 0.000 0.439 357 V N 5.412 125.378 119.914 0.086 0.000 2.311 357 V HA 0.312 4.431 4.120 -0.002 0.000 0.275 357 V C 0.009 176.127 176.094 0.040 0.000 1.022 357 V CA -1.120 61.212 62.300 0.052 0.000 0.830 357 V CB 0.828 32.683 31.823 0.054 0.000 1.012 357 V HN 0.802 nan 8.190 nan 0.000 0.452 358 L N 6.489 127.729 121.223 0.027 0.000 2.462 358 L HA 0.354 4.693 4.340 -0.002 0.000 0.272 358 L C -0.766 176.115 176.870 0.017 0.000 1.166 358 L CA -0.308 54.545 54.840 0.021 0.000 0.880 358 L CB -0.180 41.887 42.059 0.013 0.000 1.142 358 L HN 0.511 nan 8.230 nan 0.000 0.473 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 63.109 63.100 0.015 0.000 0.800 359 P CB 0.000 31.709 31.700 0.016 0.000 0.726