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 3djn_1_B DATA FIRST_RESID 8 DATA SEQUENCE DMLPEIAAAV GFLSSLLRTR GCVSEQRLKV FSRALQDALT DHYKHHWFPE DATA SEQUENCE KPSKGSGYRC IRINHKMDPI ISKVASQIGL SQPQLHRLLP SELTLWVDPY DATA SEQUENCE EVSYRIGEDG SICVLYEE 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.214 176.300 -0.143 0.000 2.045 8 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 8 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 9 M N 0.668 119.998 119.600 -0.449 0.000 2.556 9 M HA 0.243 4.750 4.480 0.044 0.000 0.245 9 M C 1.327 177.376 176.300 -0.417 0.000 1.128 9 M CA -0.007 54.835 55.300 -0.764 0.000 1.069 9 M CB 0.321 31.904 32.600 -1.695 0.000 1.469 9 M HN 0.122 nan 8.290 nan 0.000 0.494 10 L N 3.124 124.187 121.223 -0.267 0.000 1.965 10 L HA -0.135 4.231 4.340 0.044 0.000 0.226 10 L C -0.420 176.354 176.870 -0.160 0.000 1.083 10 L CA 2.790 57.521 54.840 -0.182 0.000 0.790 10 L CB -2.226 39.764 42.059 -0.115 0.000 0.898 10 L HN 0.215 nan 8.230 nan 0.000 0.439 11 P HA -0.152 nan 4.420 nan 0.000 0.217 11 P C 1.291 178.343 177.300 -0.414 0.000 1.150 11 P CA 1.467 64.464 63.100 -0.171 0.000 0.832 11 P CB 0.047 31.721 31.700 -0.042 0.000 0.787 12 E N 0.043 119.972 120.200 -0.451 0.000 2.077 12 E HA -0.106 4.271 4.350 0.044 0.000 0.193 12 E C 2.222 178.746 176.600 -0.126 0.000 0.989 12 E CA 0.978 57.145 56.400 -0.389 0.000 0.800 12 E CB -0.951 28.747 29.700 -0.003 0.000 0.746 12 E HN 0.266 nan 8.360 nan 0.000 0.452 13 I N 0.681 121.190 120.570 -0.101 0.000 2.315 13 I HA -0.249 3.947 4.170 0.044 0.000 0.248 13 I C 2.307 178.376 176.117 -0.080 0.000 1.117 13 I CA 0.908 62.164 61.300 -0.073 0.000 1.404 13 I CB -0.281 37.619 38.000 -0.166 0.000 1.071 13 I HN 0.106 nan 8.210 nan 0.000 0.419 14 A N 0.818 123.579 122.820 -0.098 0.000 1.908 14 A HA -0.219 4.128 4.320 0.044 0.000 0.218 14 A C 2.540 180.123 177.584 -0.001 0.000 1.181 14 A CA 2.033 54.037 52.037 -0.056 0.000 0.627 14 A CB -0.876 18.096 19.000 -0.047 0.000 0.818 14 A HN 0.434 nan 8.150 nan 0.000 0.445 15 A N -0.310 122.509 122.820 -0.001 0.000 1.902 15 A HA 0.185 4.531 4.320 0.044 0.000 0.217 15 A C 2.508 180.172 177.584 0.134 0.000 1.181 15 A CA 2.077 54.168 52.037 0.091 0.000 0.623 15 A CB -0.986 18.088 19.000 0.124 0.000 0.818 15 A HN 1.050 nan 8.150 nan 0.000 0.443 16 A N -0.550 122.334 122.820 0.106 0.000 1.873 16 A HA 0.016 4.362 4.320 0.044 0.000 0.215 16 A C 2.223 179.899 177.584 0.154 0.000 1.186 16 A CA 1.739 53.869 52.037 0.154 0.000 0.616 16 A CB -0.957 18.126 19.000 0.137 0.000 0.823 16 A HN 0.385 nan 8.150 nan 0.000 0.442 17 V N 0.019 119.969 119.914 0.061 0.000 2.343 17 V HA -0.195 3.951 4.120 0.044 0.000 0.247 17 V C 2.806 178.948 176.094 0.080 0.000 1.051 17 V CA 2.007 64.315 62.300 0.014 0.000 1.036 17 V CB -1.457 30.308 31.823 -0.096 0.000 0.654 17 V HN 0.615 nan 8.190 nan 0.000 0.451 18 G N -0.954 107.901 108.800 0.092 0.000 2.422 18 G HA2 -0.304 3.682 3.960 0.044 0.000 0.218 18 G HA3 -0.304 3.682 3.960 0.044 0.000 0.218 18 G C 1.534 176.507 174.900 0.121 0.000 1.146 18 G CA 0.909 46.070 45.100 0.103 0.000 0.769 18 G HN 0.477 nan 8.290 nan 0.000 0.547 19 F N 1.358 121.316 119.950 0.013 0.000 2.095 19 F HA -0.030 4.522 4.527 0.042 0.000 0.298 19 F C 2.409 178.177 175.800 -0.054 0.000 1.104 19 F CA 1.309 59.283 58.000 -0.043 0.000 1.232 19 F CB -0.298 38.647 39.000 -0.090 0.000 0.987 19 F HN 0.061 nan 8.300 nan 0.000 0.475 20 L N -0.830 120.334 121.223 -0.099 0.000 2.056 20 L HA -0.198 4.168 4.340 0.044 0.000 0.207 20 L C 2.773 179.586 176.870 -0.095 0.000 1.078 20 L CA 1.482 56.231 54.840 -0.151 0.000 0.749 20 L CB -1.081 41.031 42.059 0.088 0.000 0.901 20 L HN 0.236 nan 8.230 nan 0.000 0.433 21 S N -0.671 115.070 115.700 0.069 0.000 2.368 21 S HA -0.189 4.307 4.470 0.044 0.000 0.225 21 S C 2.212 176.765 174.600 -0.079 0.000 1.030 21 S CA 1.810 60.048 58.200 0.064 0.000 0.999 21 S CB -0.106 63.205 63.200 0.185 0.000 0.844 21 S HN 0.392 nan 8.310 nan 0.000 0.459 22 S N 1.390 117.028 115.700 -0.104 0.000 2.382 22 S HA 0.047 4.544 4.470 0.044 0.000 0.228 22 S C 1.752 176.233 174.600 -0.198 0.000 1.027 22 S CA 1.224 59.349 58.200 -0.126 0.000 0.991 22 S CB -0.462 62.680 63.200 -0.096 0.000 0.823 22 S HN 0.469 nan 8.310 nan 0.000 0.469 23 L N 0.960 121.988 121.223 -0.325 0.000 2.017 23 L HA -0.125 4.241 4.340 0.044 0.000 0.208 23 L C 2.212 178.948 176.870 -0.225 0.000 1.073 23 L CA 1.160 55.808 54.840 -0.320 0.000 0.745 23 L CB -0.586 41.209 42.059 -0.440 0.000 0.894 23 L HN 0.302 nan 8.230 nan 0.000 0.432 24 L N -0.771 120.311 121.223 -0.235 0.000 2.093 24 L HA -0.198 4.169 4.340 0.044 0.000 0.208 24 L C 2.782 179.550 176.870 -0.170 0.000 1.085 24 L CA 0.848 55.551 54.840 -0.229 0.000 0.755 24 L CB -0.459 41.397 42.059 -0.338 0.000 0.904 24 L HN 0.217 nan 8.230 nan 0.000 0.435 25 R N 0.165 120.579 120.500 -0.143 0.000 2.070 25 R HA -0.128 4.239 4.340 0.044 0.000 0.233 25 R C 2.210 178.460 176.300 -0.084 0.000 1.137 25 R CA 2.341 58.382 56.100 -0.099 0.000 0.945 25 R CB -0.901 29.356 30.300 -0.072 0.000 0.845 25 R HN 0.160 nan 8.270 nan 0.000 0.430 26 T N 0.318 114.819 114.554 -0.089 0.000 2.770 26 T HA -0.000 4.376 4.350 0.044 0.000 0.263 26 T C 1.797 176.457 174.700 -0.066 0.000 1.039 26 T CA 1.535 63.594 62.100 -0.068 0.000 1.142 26 T CB -0.113 68.715 68.868 -0.067 0.000 0.868 26 T HN 0.302 nan 8.240 nan 0.000 0.435 27 R N 0.174 120.623 120.500 -0.084 0.000 2.161 27 R HA 0.159 4.525 4.340 0.044 0.000 0.213 27 R C 2.506 178.762 176.300 -0.073 0.000 1.055 27 R CA 0.898 56.953 56.100 -0.074 0.000 0.996 27 R CB -0.041 30.207 30.300 -0.087 0.000 0.901 27 R HN 0.380 nan 8.270 nan 0.000 0.456 28 G N -0.862 107.885 108.800 -0.089 0.000 2.848 28 G HA2 -0.001 3.985 3.960 0.044 0.000 0.213 28 G HA3 -0.001 3.985 3.960 0.044 0.000 0.213 28 G C 0.387 175.242 174.900 -0.075 0.000 1.101 28 G CA 0.069 45.116 45.100 -0.087 0.000 0.778 28 G HN 0.289 nan 8.290 nan 0.000 0.536 29 C N 0.440 119.698 119.300 -0.070 0.000 4.331 29 C HA -0.155 4.332 4.460 0.044 0.000 0.293 29 C C 1.195 176.146 174.990 -0.065 0.000 1.436 29 C CA -0.740 58.243 59.018 -0.059 0.000 1.993 29 C CB -3.112 24.601 27.740 -0.044 0.000 1.266 29 C HN 0.310 nan 8.230 nan 0.000 0.795 30 V N 1.574 121.435 119.914 -0.088 0.000 2.694 30 V HA 0.179 4.326 4.120 0.044 0.000 0.306 30 V C 1.157 177.207 176.094 -0.073 0.000 1.054 30 V CA 1.028 63.270 62.300 -0.097 0.000 1.161 30 V CB 1.294 33.026 31.823 -0.151 0.000 0.916 30 V HN 0.695 nan 8.190 nan 0.000 0.490 31 S N 3.352 119.018 115.700 -0.057 0.000 2.563 31 S HA -0.038 4.459 4.470 0.044 0.000 0.294 31 S C 1.382 175.963 174.600 -0.031 0.000 1.279 31 S CA -0.349 57.828 58.200 -0.038 0.000 1.069 31 S CB 0.270 63.451 63.200 -0.031 0.000 0.828 31 S HN 0.809 nan 8.310 nan 0.000 0.497 32 E N 3.322 123.509 120.200 -0.021 0.000 2.160 32 E HA -0.208 4.169 4.350 0.044 0.000 0.195 32 E C 1.892 178.491 176.600 -0.000 0.000 0.991 32 E CA 1.107 57.502 56.400 -0.010 0.000 0.810 32 E CB -0.183 29.513 29.700 -0.006 0.000 0.742 32 E HN 0.829 nan 8.360 nan 0.000 0.466 33 Q N 0.520 120.318 119.800 -0.004 0.000 2.050 33 Q HA -0.201 4.165 4.340 0.044 0.000 0.202 33 Q C 2.252 178.256 176.000 0.006 0.000 0.980 33 Q CA 1.593 57.396 55.803 0.000 0.000 0.840 33 Q CB 0.017 28.752 28.738 -0.004 0.000 0.898 33 Q HN -0.021 nan 8.270 nan 0.000 0.424 34 R N 0.017 120.516 120.500 -0.001 0.000 2.115 34 R HA -0.011 4.355 4.340 0.044 0.000 0.230 34 R C 2.114 178.438 176.300 0.041 0.000 1.111 34 R CA 0.894 56.997 56.100 0.006 0.000 0.976 34 R CB -0.153 30.134 30.300 -0.021 0.000 0.870 34 R HN 0.303 nan 8.270 nan 0.000 0.445 35 L N 0.008 121.249 121.223 0.030 0.000 2.291 35 L HA -0.044 4.323 4.340 0.044 0.000 0.214 35 L C 2.310 179.262 176.870 0.137 0.000 1.120 35 L CA 0.977 55.870 54.840 0.088 0.000 0.799 35 L CB -0.284 41.789 42.059 0.024 0.000 0.925 35 L HN 0.200 nan 8.230 nan 0.000 0.446 36 K N 0.041 120.482 120.400 0.069 0.000 2.057 36 K HA -0.127 4.220 4.320 0.044 0.000 0.206 36 K C 1.991 178.614 176.600 0.039 0.000 1.050 36 K CA 1.104 57.418 56.287 0.045 0.000 0.935 36 K CB 0.144 32.657 32.500 0.022 0.000 0.715 36 K HN 0.083 nan 8.250 nan 0.000 0.439 37 V N 1.012 120.956 119.914 0.050 0.000 2.358 37 V HA -0.216 3.930 4.120 0.044 0.000 0.246 37 V C 1.976 178.100 176.094 0.050 0.000 1.047 37 V CA 1.679 63.999 62.300 0.034 0.000 1.035 37 V CB -0.591 31.253 31.823 0.035 0.000 0.658 37 V HN 0.319 nan 8.190 nan 0.000 0.452 38 F N 1.475 121.396 119.950 -0.048 0.000 2.095 38 F HA -0.219 4.334 4.527 0.042 0.000 0.298 38 F C 2.517 178.281 175.800 -0.060 0.000 1.104 38 F CA 2.065 60.031 58.000 -0.057 0.000 1.232 38 F CB -0.407 38.557 39.000 -0.060 0.000 0.987 38 F HN 0.078 nan 8.300 nan 0.000 0.475 39 S N 0.517 116.153 115.700 -0.107 0.000 2.356 39 S HA -0.199 4.298 4.470 0.044 0.000 0.223 39 S C 2.125 176.583 174.600 -0.236 0.000 1.032 39 S CA 1.295 59.364 58.200 -0.219 0.000 1.005 39 S CB -0.460 62.722 63.200 -0.030 0.000 0.867 39 S HN 0.429 nan 8.310 nan 0.000 0.449 40 R N 1.159 121.572 120.500 -0.144 0.000 2.073 40 R HA -0.099 4.268 4.340 0.044 0.000 0.234 40 R C 2.401 178.598 176.300 -0.172 0.000 1.134 40 R CA 1.378 57.399 56.100 -0.131 0.000 0.952 40 R CB -0.532 29.720 30.300 -0.080 0.000 0.850 40 R HN 0.376 nan 8.270 nan 0.000 0.433 41 A N 1.122 123.830 122.820 -0.188 0.000 1.883 41 A HA -0.202 4.144 4.320 0.044 0.000 0.217 41 A C 2.045 179.463 177.584 -0.277 0.000 1.186 41 A CA 1.468 53.386 52.037 -0.197 0.000 0.624 41 A CB -0.649 18.260 19.000 -0.151 0.000 0.822 41 A HN 0.393 nan 8.150 nan 0.000 0.444 42 L N -0.649 120.308 121.223 -0.443 0.000 2.109 42 L HA -0.095 4.272 4.340 0.044 0.000 0.207 42 L C 2.493 179.159 176.870 -0.340 0.000 1.086 42 L CA 2.480 57.040 54.840 -0.467 0.000 0.760 42 L CB -0.709 40.893 42.059 -0.761 0.000 0.910 42 L HN 0.557 nan 8.230 nan 0.000 0.437 43 Q N -0.170 119.452 119.800 -0.297 0.000 2.002 43 Q HA -0.251 4.115 4.340 0.044 0.000 0.204 43 Q C 1.823 177.686 176.000 -0.228 0.000 0.988 43 Q CA 2.444 58.104 55.803 -0.238 0.000 0.843 43 Q CB -0.289 28.337 28.738 -0.187 0.000 0.908 43 Q HN 0.531 nan 8.270 nan 0.000 0.420 44 D N -0.088 120.195 120.400 -0.195 0.000 2.133 44 D HA -0.225 4.441 4.640 0.044 0.000 0.192 44 D C 1.705 177.900 176.300 -0.175 0.000 1.001 44 D CA 1.780 55.681 54.000 -0.165 0.000 0.844 44 D CB -0.563 40.157 40.800 -0.133 0.000 0.944 44 D HN 0.467 nan 8.370 nan 0.000 0.447 45 A N 0.451 123.155 122.820 -0.194 0.000 1.898 45 A HA -0.083 4.264 4.320 0.044 0.000 0.216 45 A C 2.446 179.898 177.584 -0.219 0.000 1.181 45 A CA 0.846 52.774 52.037 -0.182 0.000 0.620 45 A CB -0.678 18.206 19.000 -0.193 0.000 0.819 45 A HN 0.201 nan 8.150 nan 0.000 0.442 46 L N -0.685 120.343 121.223 -0.325 0.000 2.109 46 L HA -0.113 4.253 4.340 0.044 0.000 0.207 46 L C 2.964 179.488 176.870 -0.575 0.000 1.086 46 L CA 1.705 56.212 54.840 -0.554 0.000 0.760 46 L CB -0.692 40.977 42.059 -0.650 0.000 0.910 46 L HN 0.594 nan 8.230 nan 0.000 0.437 47 T N -2.074 112.260 114.554 -0.367 0.000 2.867 47 T HA -0.227 4.149 4.350 0.044 0.000 0.268 47 T C 1.526 176.124 174.700 -0.169 0.000 1.057 47 T CA 1.819 63.752 62.100 -0.277 0.000 1.136 47 T CB -0.105 68.610 68.868 -0.256 0.000 0.874 47 T HN 0.281 nan 8.240 nan 0.000 0.466 48 D N -0.133 120.189 120.400 -0.129 0.000 2.097 48 D HA -0.131 4.535 4.640 0.044 0.000 0.197 48 D C 2.040 178.364 176.300 0.040 0.000 0.984 48 D CA 1.317 55.282 54.000 -0.059 0.000 0.826 48 D CB -0.450 40.324 40.800 -0.042 0.000 0.973 48 D HN 0.589 nan 8.370 nan 0.000 0.460 49 H N -1.416 117.629 119.070 -0.042 0.000 2.387 49 H HA -0.134 4.446 4.556 0.040 0.000 0.299 49 H C 1.145 176.710 175.328 0.396 0.000 1.099 49 H CA 1.649 57.765 56.048 0.114 0.000 1.315 49 H CB -0.117 29.646 29.762 0.002 0.000 1.380 49 H HN 0.243 nan 8.280 nan 0.000 0.513 50 Y N 0.373 120.762 120.300 0.148 0.000 2.523 50 Y HA 0.086 4.662 4.550 0.044 0.000 0.279 50 Y C 2.310 178.262 175.900 0.087 0.000 1.139 50 Y CA 0.274 58.480 58.100 0.177 0.000 1.296 50 Y CB -0.439 38.090 38.460 0.115 0.000 1.045 50 Y HN 0.206 nan 8.280 nan 0.000 0.538 51 K N 0.411 120.857 120.400 0.075 0.000 2.032 51 K HA -0.242 4.104 4.320 0.044 0.000 0.218 51 K C 0.743 177.224 176.600 -0.200 0.000 1.054 51 K CA 2.263 58.446 56.287 -0.174 0.000 0.941 51 K CB -0.323 31.942 32.500 -0.392 0.000 0.720 51 K HN 0.437 nan 8.250 nan 0.000 0.449 52 H N -2.044 116.999 119.070 -0.045 0.000 2.538 52 H HA 0.087 4.669 4.556 0.043 0.000 0.286 52 H C -0.352 174.585 175.328 -0.652 0.000 1.035 52 H CA -0.066 55.786 56.048 -0.326 0.000 1.169 52 H CB 0.300 29.852 29.762 -0.350 0.000 1.417 52 H HN 0.329 nan 8.280 nan 0.000 0.567 53 H N -0.684 118.302 119.070 -0.140 0.000 2.790 53 H HA 0.106 4.689 4.556 0.045 0.000 0.232 53 H C -1.158 174.128 175.328 -0.069 0.000 1.313 53 H CA -0.340 55.618 56.048 -0.150 0.000 1.011 53 H CB 0.303 29.878 29.762 -0.311 0.000 2.105 53 H HN 0.394 nan 8.280 nan 0.000 0.580 54 W N 1.773 122.711 121.300 -0.602 0.000 2.756 54 W HA 0.361 5.047 4.660 0.043 0.000 0.333 54 W C -2.235 173.895 176.519 -0.648 0.000 1.025 54 W CA -1.006 56.105 57.345 -0.390 0.000 1.246 54 W CB 1.013 30.344 29.460 -0.215 0.000 1.358 54 W HN 0.084 nan 8.180 nan 0.000 0.444 55 F N 7.238 127.030 119.950 -0.264 0.000 2.552 55 F HA 0.291 4.844 4.527 0.043 0.000 0.369 55 F C -1.699 173.938 175.800 -0.272 0.000 1.112 55 F CA -2.183 55.716 58.000 -0.168 0.000 1.129 55 F CB 1.044 39.979 39.000 -0.107 0.000 1.360 55 F HN 0.048 nan 8.300 nan 0.000 0.473 56 P HA -0.156 nan 4.420 nan 0.000 0.219 56 P C 1.267 178.652 177.300 0.140 0.000 1.146 56 P CA 1.289 64.355 63.100 -0.057 0.000 0.808 56 P CB 0.407 32.167 31.700 0.100 0.000 0.779 57 E N -0.671 119.602 120.200 0.121 0.000 2.299 57 E HA 0.001 4.378 4.350 0.044 0.000 0.193 57 E C 0.301 176.935 176.600 0.057 0.000 0.998 57 E CA 0.696 57.157 56.400 0.102 0.000 0.851 57 E CB 0.019 29.771 29.700 0.087 0.000 0.795 57 E HN 0.164 nan 8.360 nan 0.000 0.492 58 K N 0.089 120.514 120.400 0.042 0.000 2.753 58 K HA 0.190 4.537 4.320 0.044 0.000 0.185 58 K C -2.401 174.176 176.600 -0.039 0.000 1.071 58 K CA -1.375 54.905 56.287 -0.012 0.000 0.999 58 K CB 1.697 34.159 32.500 -0.062 0.000 1.244 58 K HN -0.108 nan 8.250 nan 0.000 0.594 59 P HA -0.218 nan 4.420 nan 0.000 0.219 59 P C 1.250 178.479 177.300 -0.119 0.000 1.146 59 P CA 1.246 64.269 63.100 -0.128 0.000 0.808 59 P CB 0.281 31.953 31.700 -0.047 0.000 0.779 60 S N -1.929 113.726 115.700 -0.076 0.000 2.558 60 S HA 0.013 4.509 4.470 0.044 0.000 0.217 60 S C 0.932 175.505 174.600 -0.045 0.000 0.975 60 S CA -0.226 57.938 58.200 -0.060 0.000 0.912 60 S CB -0.712 62.447 63.200 -0.068 0.000 0.776 60 S HN 0.003 nan 8.310 nan 0.000 0.526 61 K N 1.219 121.576 120.400 -0.070 0.000 2.412 61 K HA 0.359 4.706 4.320 0.044 0.000 0.284 61 K C 1.090 177.713 176.600 0.037 0.000 1.046 61 K CA 0.859 57.077 56.287 -0.115 0.000 0.999 61 K CB -0.291 31.997 32.500 -0.353 0.000 0.941 61 K HN 0.431 nan 8.250 nan 0.000 0.474 62 G N 2.455 111.293 108.800 0.063 0.000 2.179 62 G HA2 -0.340 3.646 3.960 0.044 0.000 0.260 62 G HA3 -0.340 3.646 3.960 0.044 0.000 0.260 62 G C 0.766 175.776 174.900 0.184 0.000 0.977 62 G CA 0.754 45.968 45.100 0.191 0.000 0.641 62 G HN 0.750 nan 8.290 nan 0.000 0.533 63 S N -0.187 115.588 115.700 0.125 0.000 2.383 63 S HA 0.133 4.630 4.470 0.044 0.000 0.227 63 S C 2.525 177.260 174.600 0.225 0.000 1.026 63 S CA 1.550 59.844 58.200 0.156 0.000 0.981 63 S CB -0.750 62.534 63.200 0.139 0.000 0.818 63 S HN 1.539 nan 8.310 nan 0.000 0.472 64 G N 0.619 109.542 108.800 0.205 0.000 2.469 64 G HA2 -0.266 3.721 3.960 0.044 0.000 0.219 64 G HA3 -0.266 3.721 3.960 0.044 0.000 0.219 64 G C 1.297 176.303 174.900 0.176 0.000 1.150 64 G CA 1.061 46.275 45.100 0.191 0.000 0.763 64 G HN 0.625 nan 8.290 nan 0.000 0.561 65 Y N 1.243 121.585 120.300 0.070 0.000 2.263 65 Y HA 0.065 4.640 4.550 0.041 0.000 0.292 65 Y C 2.884 178.821 175.900 0.061 0.000 1.130 65 Y CA 1.452 59.578 58.100 0.043 0.000 1.179 65 Y CB -0.018 38.442 38.460 -0.001 0.000 0.998 65 Y HN 0.078 nan 8.280 nan 0.000 0.532 66 R N -0.660 119.937 120.500 0.161 0.000 2.193 66 R HA -0.007 4.360 4.340 0.044 0.000 0.213 66 R C 0.853 177.210 176.300 0.095 0.000 1.055 66 R CA 0.485 56.587 56.100 0.002 0.000 0.995 66 R CB -0.685 29.403 30.300 -0.354 0.000 0.893 66 R HN 0.269 nan 8.270 nan 0.000 0.459 67 C N 2.092 121.426 119.300 0.056 0.000 2.437 67 C HA 0.011 4.497 4.460 0.044 0.000 0.399 67 C C 0.533 175.472 174.990 -0.086 0.000 1.478 67 C CA -0.248 58.737 59.018 -0.056 0.000 1.538 67 C CB -0.959 26.730 27.740 -0.086 0.000 2.506 67 C HN 0.267 nan 8.230 nan 0.000 0.603 68 I N 7.646 128.140 120.570 -0.125 0.000 2.312 68 I HA 0.441 4.637 4.170 0.044 0.000 0.290 68 I C 0.441 176.457 176.117 -0.168 0.000 1.008 68 I CA 0.117 61.354 61.300 -0.106 0.000 1.226 68 I CB 0.406 38.384 38.000 -0.038 0.000 1.371 68 I HN 0.604 nan 8.210 nan 0.000 0.468 69 R N 6.892 127.306 120.500 -0.145 0.000 2.562 69 R HA 0.753 5.120 4.340 0.044 0.000 0.298 69 R C -1.078 175.155 176.300 -0.111 0.000 0.961 69 R CA -0.844 55.169 56.100 -0.145 0.000 0.881 69 R CB 2.450 32.669 30.300 -0.135 0.000 1.159 69 R HN 0.525 nan 8.270 nan 0.000 0.450 70 I N 2.894 123.408 120.570 -0.093 0.000 2.499 70 I HA 0.315 4.512 4.170 0.044 0.000 0.288 70 I C -0.436 175.643 176.117 -0.063 0.000 1.048 70 I CA -0.480 60.775 61.300 -0.075 0.000 1.062 70 I CB 1.871 39.837 38.000 -0.055 0.000 1.238 70 I HN 0.810 nan 8.210 nan 0.000 0.426 71 N N 1.645 120.293 118.700 -0.088 0.000 3.634 71 N HA 0.139 4.906 4.740 0.044 0.000 0.303 71 N C 0.760 176.248 175.510 -0.037 0.000 1.336 71 N CA -0.548 52.459 53.050 -0.072 0.000 0.652 71 N CB -0.096 38.313 38.487 -0.129 0.000 3.532 71 N HN 0.545 nan 8.380 nan 0.000 0.466 72 H N -0.774 118.321 119.070 0.041 0.000 2.457 72 H HA 0.054 4.629 4.556 0.032 0.000 0.297 72 H C 0.010 175.373 175.328 0.058 0.000 1.092 72 H CA 1.196 57.249 56.048 0.008 0.000 1.309 72 H CB -0.206 29.546 29.762 -0.018 0.000 1.382 72 H HN 0.645 nan 8.280 nan 0.000 0.535 73 K N 0.372 120.564 120.400 -0.346 0.000 2.213 73 K HA 0.311 4.658 4.320 0.044 0.000 0.270 73 K C -0.663 175.914 176.600 -0.039 0.000 1.002 73 K CA -1.120 55.116 56.287 -0.085 0.000 0.868 73 K CB 1.378 33.812 32.500 -0.111 0.000 1.093 73 K HN -0.004 nan 8.250 nan 0.000 0.454 74 M N 3.366 122.991 119.600 0.041 0.000 2.219 74 M HA 0.081 4.588 4.480 0.044 0.000 0.353 74 M C -0.689 175.560 176.300 -0.084 0.000 1.304 74 M CA -0.185 55.068 55.300 -0.078 0.000 1.115 74 M CB 0.474 32.955 32.600 -0.198 0.000 1.664 74 M HN 0.847 nan 8.290 nan 0.000 0.459 75 D N 6.985 127.325 120.400 -0.099 0.000 2.586 75 D HA -0.023 4.644 4.640 0.044 0.000 0.234 75 D C -1.580 174.658 176.300 -0.103 0.000 1.132 75 D CA -0.544 53.395 54.000 -0.103 0.000 0.860 75 D CB 0.942 41.680 40.800 -0.104 0.000 1.159 75 D HN 0.431 nan 8.370 nan 0.000 0.490 76 P HA -0.121 nan 4.420 nan 0.000 0.221 76 P C 1.382 178.612 177.300 -0.117 0.000 1.150 76 P CA 0.970 64.012 63.100 -0.097 0.000 0.800 76 P CB 0.178 31.824 31.700 -0.090 0.000 0.787 77 I N -0.636 119.835 120.570 -0.165 0.000 2.233 77 I HA -0.165 4.032 4.170 0.044 0.000 0.243 77 I C 2.636 178.680 176.117 -0.123 0.000 1.093 77 I CA 1.042 62.231 61.300 -0.184 0.000 1.380 77 I CB -0.537 37.293 38.000 -0.283 0.000 1.067 77 I HN -0.205 nan 8.210 nan 0.000 0.413 78 I N 0.039 120.551 120.570 -0.096 0.000 2.163 78 I HA -0.360 3.837 4.170 0.044 0.000 0.243 78 I C 2.798 178.911 176.117 -0.007 0.000 1.085 78 I CA 1.517 62.804 61.300 -0.021 0.000 1.347 78 I CB -0.397 37.592 38.000 -0.018 0.000 1.044 78 I HN 0.227 nan 8.210 nan 0.000 0.408 79 S N 0.543 116.209 115.700 -0.056 0.000 2.353 79 S HA -0.276 4.220 4.470 0.044 0.000 0.222 79 S C 2.140 176.720 174.600 -0.034 0.000 1.035 79 S CA 1.938 60.103 58.200 -0.058 0.000 1.025 79 S CB -0.188 62.969 63.200 -0.071 0.000 0.902 79 S HN 0.342 nan 8.310 nan 0.000 0.440 80 K N 0.197 120.573 120.400 -0.041 0.000 2.026 80 K HA -0.058 4.289 4.320 0.044 0.000 0.208 80 K C 1.970 178.558 176.600 -0.020 0.000 1.048 80 K CA 1.658 57.924 56.287 -0.035 0.000 0.929 80 K CB -0.294 32.175 32.500 -0.052 0.000 0.713 80 K HN 0.296 nan 8.250 nan 0.000 0.439 81 V N 1.301 121.203 119.914 -0.021 0.000 2.358 81 V HA -0.206 3.941 4.120 0.044 0.000 0.246 81 V C 2.452 178.607 176.094 0.101 0.000 1.047 81 V CA 1.894 64.190 62.300 -0.006 0.000 1.035 81 V CB -0.640 31.129 31.823 -0.091 0.000 0.658 81 V HN 0.504 nan 8.190 nan 0.000 0.452 82 A N -0.673 122.249 122.820 0.170 0.000 1.908 82 A HA -0.260 4.086 4.320 0.044 0.000 0.218 82 A C 2.558 180.171 177.584 0.048 0.000 1.181 82 A CA 2.335 54.467 52.037 0.158 0.000 0.627 82 A CB -0.809 18.215 19.000 0.040 0.000 0.818 82 A HN 0.477 nan 8.150 nan 0.000 0.445 83 S N -0.735 114.975 115.700 0.017 0.000 2.368 83 S HA -0.220 4.277 4.470 0.044 0.000 0.225 83 S C 2.085 176.687 174.600 0.004 0.000 1.030 83 S CA 1.636 59.835 58.200 -0.002 0.000 0.999 83 S CB -0.388 62.806 63.200 -0.010 0.000 0.844 83 S HN 0.687 nan 8.310 nan 0.000 0.459 84 Q N -0.611 119.196 119.800 0.011 0.000 2.291 84 Q HA -0.001 4.366 4.340 0.044 0.000 0.206 84 Q C 1.342 177.352 176.000 0.015 0.000 0.976 84 Q CA 1.078 56.885 55.803 0.007 0.000 0.875 84 Q CB -0.062 28.674 28.738 -0.003 0.000 0.927 84 Q HN 0.497 nan 8.270 nan 0.000 0.450 85 I N -1.829 118.762 120.570 0.036 0.000 4.057 85 I HA 0.143 4.340 4.170 0.044 0.000 0.334 85 I C 1.021 177.146 176.117 0.013 0.000 1.308 85 I CA 0.573 61.900 61.300 0.045 0.000 1.125 85 I CB 1.172 39.249 38.000 0.129 0.000 1.034 85 I HN 0.224 nan 8.210 nan 0.000 0.401 86 G N 0.399 109.197 108.800 -0.004 0.000 2.168 86 G HA2 -0.164 3.823 3.960 0.044 0.000 0.197 86 G HA3 -0.164 3.823 3.960 0.044 0.000 0.197 86 G C 0.178 175.051 174.900 -0.045 0.000 0.997 86 G CA -0.468 44.618 45.100 -0.023 0.000 0.658 86 G HN 0.152 nan 8.290 nan 0.000 0.513 87 L N 2.967 124.156 121.223 -0.057 0.000 2.276 87 L HA 0.536 4.903 4.340 0.044 0.000 0.286 87 L C 1.160 177.989 176.870 -0.069 0.000 1.024 87 L CA -0.389 54.397 54.840 -0.090 0.000 0.826 87 L CB 1.500 43.463 42.059 -0.159 0.000 1.211 87 L HN 0.379 nan 8.230 nan 0.000 0.422 88 S N 1.583 117.248 115.700 -0.058 0.000 2.634 88 S HA 0.104 4.600 4.470 0.044 0.000 0.261 88 S C 0.731 175.298 174.600 -0.056 0.000 1.271 88 S CA -0.480 57.695 58.200 -0.042 0.000 0.985 88 S CB 1.486 64.671 63.200 -0.024 0.000 0.968 88 S HN 0.695 nan 8.310 nan 0.000 0.568 89 Q N 0.530 120.307 119.800 -0.037 0.000 2.079 89 Q HA -0.010 4.357 4.340 0.044 0.000 0.200 89 Q C -0.842 175.172 176.000 0.023 0.000 0.974 89 Q CA 1.213 56.982 55.803 -0.057 0.000 0.840 89 Q CB -1.269 27.467 28.738 -0.003 0.000 0.898 89 Q HN 0.628 nan 8.270 nan 0.000 0.430 90 P HA -0.173 nan 4.420 nan 0.000 0.218 90 P C 0.771 178.101 177.300 0.051 0.000 1.148 90 P CA 1.261 64.429 63.100 0.114 0.000 0.822 90 P CB 0.011 31.743 31.700 0.054 0.000 0.784 91 Q N -0.567 119.227 119.800 -0.010 0.000 2.020 91 Q HA -0.132 4.234 4.340 0.044 0.000 0.202 91 Q C 2.104 178.057 176.000 -0.078 0.000 0.982 91 Q CA 1.397 57.172 55.803 -0.047 0.000 0.838 91 Q CB -0.705 27.989 28.738 -0.073 0.000 0.899 91 Q HN 0.174 nan 8.270 nan 0.000 0.423 92 L N -0.697 120.448 121.223 -0.130 0.000 2.042 92 L HA -0.251 4.116 4.340 0.044 0.000 0.210 92 L C 2.196 178.958 176.870 -0.180 0.000 1.076 92 L CA 1.597 56.320 54.840 -0.195 0.000 0.749 92 L CB -0.530 41.372 42.059 -0.263 0.000 0.893 92 L HN 0.400 nan 8.230 nan 0.000 0.432 93 H N -0.849 118.191 119.070 -0.049 0.000 2.353 93 H HA -0.116 4.465 4.556 0.041 0.000 0.300 93 H C 2.529 177.834 175.328 -0.038 0.000 1.090 93 H CA 1.400 57.426 56.048 -0.037 0.000 1.327 93 H CB 0.080 29.829 29.762 -0.023 0.000 1.383 93 H HN 0.156 nan 8.280 nan 0.000 0.508 94 R N 0.116 120.659 120.500 0.072 0.000 2.066 94 R HA -0.056 4.311 4.340 0.044 0.000 0.232 94 R C 2.060 178.348 176.300 -0.020 0.000 1.131 94 R CA 1.238 57.350 56.100 0.019 0.000 0.955 94 R CB -0.050 30.252 30.300 0.003 0.000 0.851 94 R HN 0.295 nan 8.270 nan 0.000 0.432 95 L N 0.488 121.678 121.223 -0.055 0.000 2.209 95 L HA 0.084 4.451 4.340 0.044 0.000 0.207 95 L C 0.820 177.628 176.870 -0.103 0.000 1.094 95 L CA 0.225 55.013 54.840 -0.087 0.000 0.790 95 L CB -0.094 41.893 42.059 -0.120 0.000 0.932 95 L HN 0.064 nan 8.230 nan 0.000 0.447 96 L N 0.279 121.440 121.223 -0.103 0.000 2.399 96 L HA 0.309 4.675 4.340 0.044 0.000 0.266 96 L C -2.043 174.791 176.870 -0.059 0.000 1.114 96 L CA -2.085 52.690 54.840 -0.109 0.000 0.804 96 L CB 0.250 42.237 42.059 -0.121 0.000 1.146 96 L HN -0.225 nan 8.230 nan 0.000 0.451 97 P HA -0.015 nan 4.420 nan 0.000 0.266 97 P C 0.394 177.702 177.300 0.015 0.000 1.195 97 P CA -0.078 63.019 63.100 -0.005 0.000 0.768 97 P CB 0.664 32.375 31.700 0.019 0.000 0.838 98 S N 1.264 116.983 115.700 0.032 0.000 2.402 98 S HA -0.092 4.404 4.470 0.044 0.000 0.229 98 S C 0.415 175.042 174.600 0.045 0.000 1.021 98 S CA 0.819 59.047 58.200 0.047 0.000 0.974 98 S CB -0.380 62.848 63.200 0.047 0.000 0.800 98 S HN 0.520 nan 8.310 nan 0.000 0.484 99 E N 0.783 121.009 120.200 0.044 0.000 2.246 99 E HA 0.656 5.033 4.350 0.044 0.000 0.266 99 E C -1.652 174.977 176.600 0.047 0.000 0.880 99 E CA -0.739 55.684 56.400 0.037 0.000 0.762 99 E CB 2.039 31.767 29.700 0.047 0.000 1.180 99 E HN 0.264 nan 8.360 nan 0.000 0.416 100 L N 1.320 122.558 121.223 0.024 0.000 2.513 100 L HA 0.530 4.897 4.340 0.044 0.000 0.261 100 L C -1.362 175.483 176.870 -0.042 0.000 0.945 100 L CA -0.104 54.763 54.840 0.044 0.000 0.848 100 L CB 2.383 44.479 42.059 0.062 0.000 1.334 100 L HN 0.561 nan 8.230 nan 0.000 0.407 101 T N 4.988 119.481 114.554 -0.102 0.000 2.886 101 T HA 0.679 5.055 4.350 0.044 0.000 0.292 101 T C -1.757 172.646 174.700 -0.496 0.000 1.012 101 T CA -0.490 61.377 62.100 -0.388 0.000 0.982 101 T CB 0.962 69.486 68.868 -0.573 0.000 1.018 101 T HN 0.737 nan 8.240 nan 0.000 0.451 102 L N 5.158 126.080 121.223 -0.502 0.000 2.406 102 L HA 0.571 4.938 4.340 0.044 0.000 0.272 102 L C -1.115 175.606 176.870 -0.249 0.000 0.980 102 L CA -0.859 53.862 54.840 -0.198 0.000 0.831 102 L CB 1.251 43.318 42.059 0.012 0.000 1.253 102 L HN 0.707 nan 8.230 nan 0.000 0.406 103 W N 5.630 126.991 121.300 0.102 0.000 2.314 103 W HA 0.433 5.112 4.660 0.032 0.000 0.310 103 W C -0.742 175.839 176.519 0.104 0.000 1.075 103 W CA -0.633 56.762 57.345 0.083 0.000 1.253 103 W CB 1.821 31.310 29.460 0.048 0.000 1.238 103 W HN 0.132 nan 8.180 nan 0.000 0.440 104 V N 4.570 124.667 119.914 0.304 0.000 2.293 104 V HA 0.213 4.360 4.120 0.044 0.000 0.275 104 V C -0.241 175.999 176.094 0.243 0.000 1.021 104 V CA -0.466 62.017 62.300 0.305 0.000 0.815 104 V CB 0.764 32.832 31.823 0.408 0.000 1.025 104 V HN 0.369 nan 8.190 nan 0.000 0.448 105 D N 4.916 125.397 120.400 0.135 0.000 2.419 105 D HA 0.459 5.125 4.640 0.044 0.000 0.234 105 D C -2.878 173.224 176.300 -0.330 0.000 1.014 105 D CA -1.882 52.020 54.000 -0.163 0.000 0.919 105 D CB 2.225 42.975 40.800 -0.084 0.000 1.366 105 D HN 0.145 nan 8.370 nan 0.000 0.490 106 P HA -0.075 nan 4.420 nan 0.000 0.260 106 P C -0.320 176.829 177.300 -0.252 0.000 1.172 106 P CA 0.755 63.404 63.100 -0.751 0.000 0.760 106 P CB -0.192 30.980 31.700 -0.880 0.000 0.773 107 Y N -0.410 120.008 120.300 0.196 0.000 4.899 107 Y HA -0.279 4.297 4.550 0.044 0.000 0.241 107 Y C 0.589 176.681 175.900 0.320 0.000 0.976 107 Y CA 0.996 59.271 58.100 0.290 0.000 1.952 107 Y CB -1.673 36.871 38.460 0.141 0.000 1.496 107 Y HN 0.413 nan 8.280 nan 0.000 0.545 108 E N 0.220 120.636 120.200 0.362 0.000 2.343 108 E HA 0.593 4.970 4.350 0.044 0.000 0.286 108 E C -1.681 175.075 176.600 0.261 0.000 0.915 108 E CA -0.624 55.963 56.400 0.313 0.000 0.784 108 E CB 1.915 31.713 29.700 0.163 0.000 1.251 108 E HN -0.028 nan 8.360 nan 0.000 0.407 109 V N 3.136 123.231 119.914 0.301 0.000 2.487 109 V HA 0.590 4.736 4.120 0.044 0.000 0.298 109 V C -0.304 175.923 176.094 0.222 0.000 1.028 109 V CA -0.480 61.973 62.300 0.255 0.000 0.860 109 V CB 1.478 33.441 31.823 0.233 0.000 0.991 109 V HN 0.713 nan 8.190 nan 0.000 0.427 110 S N 4.289 120.143 115.700 0.256 0.000 2.627 110 S HA 0.952 5.449 4.470 0.044 0.000 0.283 110 S C -1.183 173.649 174.600 0.387 0.000 1.127 110 S CA -0.759 57.563 58.200 0.203 0.000 0.863 110 S CB 2.432 65.691 63.200 0.099 0.000 1.121 110 S HN 1.069 nan 8.310 nan 0.000 0.479 111 Y N -1.098 119.311 120.300 0.182 0.000 2.625 111 Y HA 0.811 5.386 4.550 0.041 0.000 0.338 111 Y C -0.929 175.103 175.900 0.220 0.000 1.123 111 Y CA -1.208 56.966 58.100 0.123 0.000 1.046 111 Y CB 1.337 39.647 38.460 -0.250 0.000 1.299 111 Y HN 0.986 nan 8.280 nan 0.000 0.464 112 R N 2.634 123.345 120.500 0.352 0.000 2.538 112 R HA 0.649 5.016 4.340 0.044 0.000 0.292 112 R C -2.082 174.385 176.300 0.279 0.000 1.008 112 R CA -0.674 55.591 56.100 0.274 0.000 0.896 112 R CB 1.495 31.986 30.300 0.318 0.000 1.187 112 R HN 0.936 nan 8.270 nan 0.000 0.440 113 I N 4.095 124.836 120.570 0.286 0.000 2.336 113 I HA 0.417 4.613 4.170 0.044 0.000 0.292 113 I C 0.503 176.708 176.117 0.147 0.000 0.991 113 I CA 0.155 61.590 61.300 0.224 0.000 1.227 113 I CB 1.730 39.884 38.000 0.256 0.000 1.366 113 I HN 0.945 nan 8.210 nan 0.000 0.466 114 G N 4.554 113.421 108.800 0.111 0.000 2.731 114 G HA2 -0.204 3.783 3.960 0.044 0.000 0.686 114 G HA3 -0.204 3.783 3.960 0.044 0.000 0.686 114 G C 0.250 175.204 174.900 0.090 0.000 1.395 114 G CA -0.424 44.728 45.100 0.088 0.000 0.870 114 G HN 0.773 nan 8.290 nan 0.000 0.591 115 E N -0.083 120.163 120.200 0.077 0.000 2.160 115 E HA -0.114 4.263 4.350 0.044 0.000 0.195 115 E C 1.230 177.880 176.600 0.083 0.000 0.991 115 E CA 1.410 57.858 56.400 0.080 0.000 0.810 115 E CB 0.088 29.828 29.700 0.067 0.000 0.742 115 E HN 0.520 nan 8.360 nan 0.000 0.466 116 D N -0.346 120.097 120.400 0.071 0.000 2.440 116 D HA 0.095 4.762 4.640 0.044 0.000 0.216 116 D C 0.379 176.716 176.300 0.062 0.000 1.150 116 D CA 0.027 54.064 54.000 0.061 0.000 0.832 116 D CB 0.521 41.349 40.800 0.048 0.000 0.992 116 D HN 0.046 nan 8.370 nan 0.000 0.502 117 G N 0.951 109.797 108.800 0.078 0.000 2.636 117 G HA2 0.244 4.231 3.960 0.044 0.000 0.246 117 G HA3 0.244 4.231 3.960 0.044 0.000 0.246 117 G C 0.540 175.477 174.900 0.062 0.000 1.216 117 G CA -0.233 44.914 45.100 0.078 0.000 0.854 117 G HN 0.134 nan 8.290 nan 0.000 0.572 118 S N -0.201 115.523 115.700 0.039 0.000 2.632 118 S HA 0.480 4.976 4.470 0.044 0.000 0.267 118 S C 0.272 174.859 174.600 -0.020 0.000 1.276 118 S CA -0.877 57.327 58.200 0.006 0.000 0.998 118 S CB 1.162 64.357 63.200 -0.008 0.000 0.953 118 S HN 0.373 nan 8.310 nan 0.000 0.547 119 I N 1.388 121.928 120.570 -0.051 0.000 2.396 119 I HA 0.185 4.382 4.170 0.044 0.000 0.289 119 I C -0.196 175.806 176.117 -0.191 0.000 1.056 119 I CA -0.459 60.785 61.300 -0.094 0.000 1.365 119 I CB -0.027 37.902 38.000 -0.118 0.000 1.407 119 I HN 0.688 nan 8.210 nan 0.000 0.509 120 C N 6.823 125.890 119.300 -0.389 0.000 2.303 120 C HA 0.484 4.970 4.460 0.044 0.000 0.326 120 C C 0.566 175.306 174.990 -0.417 0.000 1.285 120 C CA -0.726 57.986 59.018 -0.510 0.000 1.675 120 C CB 1.114 28.262 27.740 -0.987 0.000 2.289 120 C HN 0.492 nan 8.230 nan 0.000 0.512 121 V N 5.162 124.961 119.914 -0.192 0.000 2.432 121 V HA 0.168 4.314 4.120 0.044 0.000 0.275 121 V C 0.642 176.734 176.094 -0.004 0.000 1.043 121 V CA -0.071 62.186 62.300 -0.072 0.000 0.925 121 V CB 1.279 33.082 31.823 -0.034 0.000 0.985 121 V HN 0.804 nan 8.190 nan 0.000 0.466 122 L N 5.075 126.350 121.223 0.088 0.000 2.349 122 L HA 0.390 4.757 4.340 0.044 0.000 0.200 122 L C 0.101 177.097 176.870 0.211 0.000 1.064 122 L CA 1.128 56.071 54.840 0.171 0.000 0.821 122 L CB -0.127 42.056 42.059 0.207 0.000 1.027 122 L HN 0.636 nan 8.230 nan 0.000 0.476 123 Y N 0.951 121.305 120.300 0.091 0.000 2.425 123 Y HA 0.557 5.134 4.550 0.044 0.000 0.344 123 Y C -1.225 174.729 175.900 0.091 0.000 0.969 123 Y CA -0.857 57.302 58.100 0.098 0.000 1.052 123 Y CB 1.216 39.748 38.460 0.120 0.000 1.215 123 Y HN 0.339 nan 8.280 nan 0.000 0.451 124 E N 4.336 124.330 120.200 -0.343 0.000 2.307 124 E HA 0.365 4.741 4.350 0.044 0.000 0.280 124 E C -1.747 174.669 176.600 -0.306 0.000 0.900 124 E CA -0.984 55.312 56.400 -0.175 0.000 0.790 124 E CB 2.355 32.022 29.700 -0.054 0.000 1.261 124 E HN 0.664 nan 8.360 nan 0.000 0.405 125 E N 0.000 120.127 120.200 -0.121 0.000 2.725 125 E HA 0.000 4.377 4.350 0.044 0.000 0.291 125 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 125 E CB 0.000 29.781 29.700 0.135 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440