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 2w3d_1_B DATA FIRST_RESID 63 DATA SEQUENCE DLEATLRAIV HSATSLVDAR YGAXEVHDRQ HRVLHFVYEG IDEETVRRIG DATA SEQUENCE HLPKGLGVIG LLIEDPKPLR LDDVSAHPAS IGFPPYHPPX RTFLGVPVRV DATA SEQUENCE RDESFGTLYL TDKTNGQPFS DDDEVLVQAL AAAAGIAVAN ARLY 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.249 176.300 -0.085 0.000 2.045 63 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 63 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 64 L N 1.777 122.933 121.223 -0.111 0.000 2.131 64 L HA 0.328 4.668 4.340 0.000 0.000 0.206 64 L C 1.876 178.621 176.870 -0.208 0.000 1.087 64 L CA 1.885 56.630 54.840 -0.158 0.000 0.767 64 L CB -0.351 41.594 42.059 -0.190 0.000 0.917 64 L HN 0.176 nan 8.230 nan 0.000 0.441 65 E N -0.200 119.866 120.200 -0.223 0.000 2.077 65 E HA -0.222 4.128 4.350 0.000 0.000 0.193 65 E C 2.190 178.701 176.600 -0.148 0.000 0.989 65 E CA 1.050 57.323 56.400 -0.211 0.000 0.800 65 E CB -0.245 29.361 29.700 -0.157 0.000 0.746 65 E HN 0.668 nan 8.360 nan 0.000 0.452 66 A N 0.821 123.571 122.820 -0.118 0.000 1.873 66 A HA -0.252 4.068 4.320 0.000 0.000 0.218 66 A C 2.400 179.932 177.584 -0.086 0.000 1.193 66 A CA 2.261 54.240 52.037 -0.096 0.000 0.629 66 A CB -1.110 17.844 19.000 -0.077 0.000 0.826 66 A HN 0.216 nan 8.150 nan 0.000 0.447 67 T N 0.385 114.886 114.554 -0.087 0.000 2.720 67 T HA -0.104 4.246 4.350 0.000 0.000 0.268 67 T C 1.786 176.442 174.700 -0.074 0.000 1.037 67 T CA 1.562 63.618 62.100 -0.073 0.000 1.144 67 T CB -0.380 68.442 68.868 -0.077 0.000 0.864 67 T HN 0.379 nan 8.240 nan 0.000 0.444 68 L N 0.054 121.217 121.223 -0.101 0.000 2.109 68 L HA 0.005 4.345 4.340 0.000 0.000 0.207 68 L C 2.866 179.685 176.870 -0.086 0.000 1.086 68 L CA 1.143 55.927 54.840 -0.093 0.000 0.760 68 L CB -0.422 41.563 42.059 -0.123 0.000 0.910 68 L HN 0.140 nan 8.230 nan 0.000 0.437 69 R N -0.001 120.437 120.500 -0.103 0.000 2.075 69 R HA -0.114 4.226 4.340 0.000 0.000 0.232 69 R C 2.472 178.744 176.300 -0.047 0.000 1.126 69 R CA 1.312 57.349 56.100 -0.106 0.000 0.963 69 R CB -0.409 29.810 30.300 -0.135 0.000 0.858 69 R HN 0.335 nan 8.270 nan 0.000 0.435 70 A N 1.286 124.087 122.820 -0.031 0.000 1.902 70 A HA -0.148 4.172 4.320 0.000 0.000 0.217 70 A C 2.026 179.626 177.584 0.028 0.000 1.181 70 A CA 1.164 53.213 52.037 0.019 0.000 0.623 70 A CB -0.351 18.648 19.000 -0.002 0.000 0.818 70 A HN 0.089 nan 8.150 nan 0.000 0.443 71 I N -0.145 120.420 120.570 -0.009 0.000 2.142 71 I HA -0.174 3.997 4.170 0.000 0.000 0.240 71 I C 2.574 178.680 176.117 -0.018 0.000 1.078 71 I CA 1.125 62.414 61.300 -0.017 0.000 1.343 71 I CB -1.484 36.502 38.000 -0.024 0.000 1.046 71 I HN 0.134 nan 8.210 nan 0.000 0.405 72 V N 0.762 120.661 119.914 -0.024 0.000 2.282 72 V HA -0.353 3.767 4.120 0.000 0.000 0.249 72 V C 2.643 178.748 176.094 0.019 0.000 1.057 72 V CA 2.398 64.681 62.300 -0.030 0.000 1.032 72 V CB -1.065 30.717 31.823 -0.070 0.000 0.645 72 V HN 0.459 nan 8.190 nan 0.000 0.447 73 H N 0.497 119.526 119.070 -0.068 0.000 2.319 73 H HA -0.153 4.403 4.556 0.000 0.000 0.297 73 H C 2.436 177.741 175.328 -0.038 0.000 1.097 73 H CA 2.120 58.135 56.048 -0.054 0.000 1.285 73 H CB -0.336 29.391 29.762 -0.058 0.000 1.368 73 H HN 0.389 nan 8.280 nan 0.000 0.495 74 S N -0.177 115.437 115.700 -0.143 0.000 2.368 74 S HA -0.118 4.353 4.470 0.000 0.000 0.225 74 S C 2.426 176.951 174.600 -0.125 0.000 1.030 74 S CA 0.910 59.001 58.200 -0.183 0.000 0.999 74 S CB -0.572 62.572 63.200 -0.093 0.000 0.844 74 S HN 0.675 nan 8.310 nan 0.000 0.459 75 A N 1.397 124.174 122.820 -0.072 0.000 1.877 75 A HA -0.107 4.213 4.320 0.000 0.000 0.216 75 A C 2.338 179.905 177.584 -0.028 0.000 1.186 75 A CA 2.055 54.065 52.037 -0.045 0.000 0.620 75 A CB -1.345 17.630 19.000 -0.042 0.000 0.822 75 A HN 0.495 nan 8.150 nan 0.000 0.443 76 T N 0.289 114.826 114.554 -0.027 0.000 2.674 76 T HA -0.112 4.238 4.350 0.000 0.000 0.265 76 T C 2.282 176.968 174.700 -0.024 0.000 1.039 76 T CA 1.747 63.851 62.100 0.006 0.000 1.150 76 T CB -0.419 68.471 68.868 0.037 0.000 0.864 76 T HN 0.505 nan 8.240 nan 0.000 0.427 77 S N 1.899 117.534 115.700 -0.109 0.000 2.343 77 S HA 0.026 4.496 4.470 0.000 0.000 0.219 77 S C 2.136 176.685 174.600 -0.085 0.000 1.033 77 S CA 0.993 59.114 58.200 -0.132 0.000 1.014 77 S CB -0.631 62.389 63.200 -0.299 0.000 0.915 77 S HN 0.324 nan 8.310 nan 0.000 0.435 78 L N 1.199 122.369 121.223 -0.089 0.000 2.083 78 L HA -0.035 4.306 4.340 0.000 0.000 0.209 78 L C 2.129 178.989 176.870 -0.016 0.000 1.083 78 L CA 0.765 55.573 54.840 -0.053 0.000 0.752 78 L CB -0.542 41.486 42.059 -0.052 0.000 0.899 78 L HN 0.192 nan 8.230 nan 0.000 0.433 79 V N -1.624 118.296 119.914 0.011 0.000 3.129 79 V HA -0.082 4.038 4.120 0.000 0.000 0.259 79 V C 0.538 176.653 176.094 0.035 0.000 1.116 79 V CA 0.531 62.867 62.300 0.060 0.000 1.127 79 V CB -0.472 31.444 31.823 0.154 0.000 0.742 79 V HN 0.489 nan 8.190 nan 0.000 0.474 80 D N 0.312 120.717 120.400 0.009 0.000 2.716 80 D HA -0.150 4.490 4.640 0.000 0.000 0.239 80 D C 0.162 176.456 176.300 -0.011 0.000 1.125 80 D CA 0.875 54.866 54.000 -0.015 0.000 0.681 80 D CB -0.887 39.891 40.800 -0.035 0.000 1.070 80 D HN 0.589 nan 8.370 nan 0.000 0.432 81 A N 0.093 122.942 122.820 0.049 0.000 2.302 81 A HA 0.564 4.884 4.320 0.000 0.000 0.285 81 A C 1.402 178.988 177.584 0.004 0.000 1.105 81 A CA 0.111 52.204 52.037 0.092 0.000 0.816 81 A CB 1.014 20.174 19.000 0.267 0.000 1.067 81 A HN 0.276 nan 8.150 nan 0.000 0.489 82 R N -0.161 120.306 120.500 -0.056 0.000 2.073 82 R HA 0.004 4.344 4.340 0.000 0.000 0.229 82 R C -0.716 175.347 176.300 -0.396 0.000 1.120 82 R CA 1.248 57.160 56.100 -0.314 0.000 0.967 82 R CB -0.098 29.892 30.300 -0.517 0.000 0.862 82 R HN 0.730 nan 8.270 nan 0.000 0.436 83 Y N -1.460 118.904 120.300 0.106 0.000 2.446 83 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 83 Y C 0.238 176.195 175.900 0.096 0.000 0.984 83 Y CA -0.885 57.274 58.100 0.099 0.000 1.058 83 Y CB 2.359 40.887 38.460 0.113 0.000 1.220 83 Y HN 0.049 nan 8.280 nan 0.000 0.455 84 G N 0.272 109.188 108.800 0.193 0.000 2.667 84 G HA2 0.799 4.759 3.960 0.000 0.000 0.298 84 G HA3 0.799 4.759 3.960 0.000 0.000 0.298 84 G C -1.721 173.141 174.900 -0.062 0.000 1.377 84 G CA -0.602 44.526 45.100 0.047 0.000 0.964 84 G HN 0.865 nan 8.290 nan 0.000 0.493 88 V N 3.001 123.086 119.914 0.285 0.000 2.448 88 V HA 0.673 4.793 4.120 0.000 0.000 0.295 88 V C -0.611 175.572 176.094 0.149 0.000 1.025 88 V CA -0.594 61.809 62.300 0.171 0.000 0.859 88 V CB 1.087 33.054 31.823 0.240 0.000 0.988 88 V HN 0.874 nan 8.190 nan 0.000 0.431 89 H N 1.186 120.373 119.070 0.194 0.000 2.670 89 H HA 0.815 5.371 4.556 0.000 0.000 0.361 89 H C -0.536 174.892 175.328 0.167 0.000 1.169 89 H CA -1.200 54.944 56.048 0.160 0.000 1.198 89 H CB 1.001 30.874 29.762 0.185 0.000 1.700 89 H HN 0.617 nan 8.280 nan 0.000 0.542 90 D N 0.033 120.603 120.400 0.284 0.000 2.447 90 D HA 0.122 4.762 4.640 0.000 0.000 0.265 90 D C 0.822 177.290 176.300 0.281 0.000 1.250 90 D CA -0.817 53.312 54.000 0.215 0.000 1.046 90 D CB 0.749 41.612 40.800 0.105 0.000 1.095 90 D HN 0.646 nan 8.370 nan 0.000 0.555 91 R N -1.136 119.447 120.500 0.138 0.000 2.235 91 R HA -0.043 4.297 4.340 0.000 0.000 0.213 91 R C 1.066 177.257 176.300 -0.182 0.000 1.059 91 R CA 0.800 56.923 56.100 0.037 0.000 0.997 91 R CB -0.061 30.255 30.300 0.027 0.000 0.884 91 R HN 0.526 nan 8.270 nan 0.000 0.462 92 Q N -0.469 119.251 119.800 -0.134 0.000 2.204 92 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 92 Q C -0.611 175.299 176.000 -0.151 0.000 0.861 92 Q CA 0.038 55.714 55.803 -0.211 0.000 0.971 92 Q CB -0.279 28.408 28.738 -0.085 0.000 1.095 92 Q HN 0.484 nan 8.270 nan 0.000 0.486 93 H N 0.067 119.147 119.070 0.016 0.000 2.936 93 H HA -0.126 4.430 4.556 0.000 0.000 0.276 93 H C -0.518 174.817 175.328 0.012 0.000 1.216 93 H CA 0.321 56.337 56.048 -0.054 0.000 1.132 93 H CB -1.072 28.594 29.762 -0.160 0.000 1.303 93 H HN 0.271 nan 8.280 nan 0.000 0.370 94 R N 0.892 121.480 120.500 0.147 0.000 2.308 94 R HA 0.355 4.695 4.340 0.000 0.000 0.305 94 R C 0.062 176.438 176.300 0.126 0.000 1.053 94 R CA -0.706 55.455 56.100 0.102 0.000 0.957 94 R CB 1.516 31.852 30.300 0.060 0.000 1.022 94 R HN -0.048 nan 8.270 nan 0.000 0.461 95 V N 5.667 125.639 119.914 0.097 0.000 2.493 95 V HA -0.062 4.058 4.120 0.000 0.000 0.292 95 V C 1.346 177.465 176.094 0.043 0.000 1.016 95 V CA 0.658 63.019 62.300 0.102 0.000 1.097 95 V CB 0.380 32.244 31.823 0.069 0.000 0.947 95 V HN 0.757 nan 8.190 nan 0.000 0.479 96 L N 4.281 125.498 121.223 -0.010 0.000 2.388 96 L HA 0.295 4.636 4.340 0.000 0.000 0.209 96 L C 0.444 177.043 176.870 -0.453 0.000 1.061 96 L CA 0.474 55.164 54.840 -0.249 0.000 0.834 96 L CB 0.116 41.967 42.059 -0.347 0.000 1.029 96 L HN 0.650 nan 8.230 nan 0.000 0.473 97 H N -1.206 117.949 119.070 0.142 0.000 2.865 97 H HA 0.363 4.920 4.556 0.000 0.000 0.362 97 H C -1.748 173.750 175.328 0.283 0.000 1.114 97 H CA -0.701 55.440 56.048 0.155 0.000 1.208 97 H CB 2.509 32.322 29.762 0.084 0.000 1.727 97 H HN -0.210 nan 8.280 nan 0.000 0.534 98 F N 3.911 123.992 119.950 0.218 0.000 2.612 98 F HA 0.386 4.913 4.527 0.000 0.000 0.332 98 F C -1.145 174.772 175.800 0.194 0.000 1.167 98 F CA -0.888 57.244 58.000 0.220 0.000 0.970 98 F CB 0.808 39.950 39.000 0.236 0.000 1.234 98 F HN 0.279 nan 8.300 nan 0.000 0.453 99 V N 4.514 124.274 119.914 -0.257 0.000 2.680 99 V HA 0.848 4.969 4.120 0.000 0.000 0.309 99 V C -1.578 174.206 176.094 -0.517 0.000 1.052 99 V CA -0.850 61.186 62.300 -0.440 0.000 0.908 99 V CB 1.343 33.011 31.823 -0.259 0.000 1.001 99 V HN 0.759 nan 8.190 nan 0.000 0.431 100 Y N 0.183 120.210 120.300 -0.455 0.000 2.638 100 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 100 Y C -0.796 174.995 175.900 -0.182 0.000 1.155 100 Y CA -1.177 56.697 58.100 -0.378 0.000 1.046 100 Y CB 1.819 39.977 38.460 -0.505 0.000 1.303 100 Y HN 0.801 nan 8.280 nan 0.000 0.460 101 E N -0.204 120.063 120.200 0.113 0.000 2.331 101 E HA 0.542 4.892 4.350 0.000 0.000 0.275 101 E C 0.007 176.722 176.600 0.192 0.000 0.895 101 E CA -0.374 56.084 56.400 0.098 0.000 0.753 101 E CB 1.842 31.564 29.700 0.037 0.000 1.216 101 E HN 1.313 nan 8.360 nan 0.000 0.434 102 G N 3.133 112.028 108.800 0.159 0.000 2.205 102 G HA2 -0.164 3.796 3.960 0.000 0.000 0.180 102 G HA3 -0.164 3.796 3.960 0.000 0.000 0.180 102 G C -0.338 174.702 174.900 0.234 0.000 1.004 102 G CA -0.043 45.122 45.100 0.108 0.000 0.670 102 G HN 0.501 nan 8.290 nan 0.000 0.496 103 I N 2.492 123.221 120.570 0.266 0.000 2.466 103 I HA 0.418 4.588 4.170 0.000 0.000 0.289 103 I C -0.324 175.878 176.117 0.143 0.000 1.026 103 I CA -1.121 60.310 61.300 0.218 0.000 1.078 103 I CB 1.126 39.191 38.000 0.108 0.000 1.249 103 I HN 0.247 nan 8.210 nan 0.000 0.429 104 D N 5.145 125.603 120.400 0.098 0.000 2.360 104 D HA -0.060 4.580 4.640 0.000 0.000 0.242 104 D C 0.547 176.888 176.300 0.069 0.000 1.184 104 D CA -0.171 53.870 54.000 0.070 0.000 0.930 104 D CB 1.264 42.093 40.800 0.048 0.000 1.161 104 D HN 0.603 nan 8.370 nan 0.000 0.447 105 E N 0.392 120.628 120.200 0.060 0.000 2.153 105 E HA -0.204 4.146 4.350 0.000 0.000 0.194 105 E C 1.668 178.291 176.600 0.038 0.000 0.988 105 E CA 1.435 57.871 56.400 0.061 0.000 0.811 105 E CB -0.035 29.693 29.700 0.047 0.000 0.746 105 E HN 0.575 nan 8.360 nan 0.000 0.466 106 E N -0.786 119.429 120.200 0.026 0.000 2.072 106 E HA -0.136 4.215 4.350 0.000 0.000 0.191 106 E C 1.962 178.563 176.600 0.002 0.000 0.985 106 E CA 1.652 58.058 56.400 0.010 0.000 0.801 106 E CB -0.082 29.624 29.700 0.009 0.000 0.750 106 E HN 0.285 nan 8.360 nan 0.000 0.452 107 T N 0.888 115.448 114.554 0.010 0.000 2.746 107 T HA -0.122 4.229 4.350 0.000 0.000 0.267 107 T C 2.125 176.817 174.700 -0.014 0.000 1.039 107 T CA 0.955 63.057 62.100 0.003 0.000 1.142 107 T CB -0.250 68.617 68.868 -0.001 0.000 0.866 107 T HN -0.031 nan 8.240 nan 0.000 0.444 108 V N 1.596 121.501 119.914 -0.016 0.000 2.324 108 V HA -0.241 3.879 4.120 0.000 0.000 0.250 108 V C 2.637 178.737 176.094 0.011 0.000 1.060 108 V CA 1.748 64.035 62.300 -0.022 0.000 1.042 108 V CB -0.584 31.253 31.823 0.023 0.000 0.650 108 V HN 0.403 nan 8.190 nan 0.000 0.450 109 R N -0.580 119.927 120.500 0.012 0.000 2.092 109 R HA -0.086 4.254 4.340 0.000 0.000 0.231 109 R C 2.541 178.822 176.300 -0.032 0.000 1.119 109 R CA 1.245 57.347 56.100 0.003 0.000 0.970 109 R CB -0.291 30.007 30.300 -0.004 0.000 0.864 109 R HN 0.488 nan 8.270 nan 0.000 0.440 110 R N 0.356 120.815 120.500 -0.068 0.000 2.092 110 R HA -0.035 4.305 4.340 0.000 0.000 0.231 110 R C 2.252 178.504 176.300 -0.080 0.000 1.119 110 R CA 1.140 57.125 56.100 -0.190 0.000 0.970 110 R CB -0.270 29.885 30.300 -0.243 0.000 0.864 110 R HN 0.238 nan 8.270 nan 0.000 0.440 111 I N 0.004 120.611 120.570 0.062 0.000 2.286 111 I HA -0.183 3.987 4.170 0.000 0.000 0.248 111 I C 1.918 178.170 176.117 0.226 0.000 1.115 111 I CA 1.216 62.622 61.300 0.176 0.000 1.392 111 I CB -0.633 37.428 38.000 0.101 0.000 1.065 111 I HN 0.406 nan 8.210 nan 0.000 0.418 112 G N 1.197 110.079 108.800 0.136 0.000 2.889 112 G HA2 -0.340 3.620 3.960 0.000 0.000 0.308 112 G HA3 -0.340 3.620 3.960 0.000 0.000 0.308 112 G C 0.377 175.404 174.900 0.211 0.000 1.248 112 G CA 0.442 45.637 45.100 0.158 0.000 0.982 112 G HN 0.643 nan 8.290 nan 0.000 0.571 113 H N 2.169 121.264 119.070 0.043 0.000 2.897 113 H HA 0.528 5.084 4.556 0.000 0.000 0.347 113 H C 0.597 175.942 175.328 0.027 0.000 1.068 113 H CA -0.229 55.840 56.048 0.035 0.000 1.426 113 H CB 0.239 30.016 29.762 0.025 0.000 1.410 113 H HN 0.476 nan 8.280 nan 0.000 0.597 114 L N 4.356 125.555 121.223 -0.040 0.000 2.464 114 L HA 0.198 4.538 4.340 0.000 0.000 0.264 114 L C -1.492 175.186 176.870 -0.321 0.000 1.199 114 L CA -1.319 53.420 54.840 -0.168 0.000 0.818 114 L CB -0.120 41.904 42.059 -0.058 0.000 1.102 114 L HN 0.688 nan 8.230 nan 0.000 0.473 115 P HA 0.098 nan 4.420 nan 0.000 0.272 115 P C -0.733 176.421 177.300 -0.244 0.000 1.230 115 P CA -0.229 62.651 63.100 -0.367 0.000 0.788 115 P CB 0.637 32.074 31.700 -0.439 0.000 0.949 116 K N 0.044 120.354 120.400 -0.150 0.000 2.374 116 K HA 0.271 4.591 4.320 0.000 0.000 0.202 116 K C 0.738 177.290 176.600 -0.080 0.000 1.040 116 K CA 0.287 56.524 56.287 -0.082 0.000 1.085 116 K CB 0.168 32.643 32.500 -0.041 0.000 0.873 116 K HN 0.815 nan 8.250 nan 0.000 0.539 117 G N 2.311 111.044 108.800 -0.111 0.000 2.341 117 G HA2 -0.234 3.726 3.960 0.000 0.000 0.278 117 G HA3 -0.234 3.726 3.960 0.000 0.000 0.278 117 G C -0.235 174.578 174.900 -0.145 0.000 1.111 117 G CA -0.129 44.901 45.100 -0.117 0.000 0.982 117 G HN 0.101 nan 8.290 nan 0.000 0.502 118 L N -0.599 120.535 121.223 -0.149 0.000 2.397 118 L HA 0.819 5.160 4.340 0.000 0.000 0.266 118 L C 1.858 178.617 176.870 -0.185 0.000 1.040 118 L CA -0.151 54.602 54.840 -0.146 0.000 0.800 118 L CB 0.786 42.775 42.059 -0.116 0.000 1.324 118 L HN 1.072 nan 8.230 nan 0.000 0.469 119 G N -0.052 108.645 108.800 -0.170 0.000 2.611 119 G HA2 -0.308 3.652 3.960 0.000 0.000 0.301 119 G HA3 -0.308 3.652 3.960 0.000 0.000 0.301 119 G C 0.831 175.594 174.900 -0.227 0.000 1.233 119 G CA 0.311 45.294 45.100 -0.196 0.000 0.993 119 G HN 0.426 nan 8.290 nan 0.000 0.553 120 V N 1.371 121.091 119.914 -0.322 0.000 2.343 120 V HA -0.153 3.968 4.120 0.000 0.000 0.247 120 V C 2.949 178.824 176.094 -0.366 0.000 1.051 120 V CA 2.197 64.245 62.300 -0.421 0.000 1.036 120 V CB -0.604 30.805 31.823 -0.691 0.000 0.654 120 V HN 0.559 nan 8.190 nan 0.000 0.451 121 I N 1.253 121.604 120.570 -0.364 0.000 2.286 121 I HA -0.147 4.023 4.170 0.000 0.000 0.248 121 I C 2.635 178.635 176.117 -0.195 0.000 1.115 121 I CA 1.972 63.103 61.300 -0.281 0.000 1.392 121 I CB -1.965 35.829 38.000 -0.343 0.000 1.065 121 I HN 0.390 nan 8.210 nan 0.000 0.418 122 G N 0.853 109.532 108.800 -0.202 0.000 2.432 122 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 122 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 122 G C 1.793 176.590 174.900 -0.171 0.000 1.135 122 G CA 0.401 45.384 45.100 -0.195 0.000 0.767 122 G HN 0.313 nan 8.290 nan 0.000 0.550 123 L N 0.327 121.460 121.223 -0.150 0.000 2.017 123 L HA 0.072 4.412 4.340 0.000 0.000 0.208 123 L C 2.706 179.521 176.870 -0.092 0.000 1.073 123 L CA 1.377 56.150 54.840 -0.111 0.000 0.745 123 L CB -0.291 41.695 42.059 -0.121 0.000 0.894 123 L HN 0.192 nan 8.230 nan 0.000 0.432 124 L N -1.237 119.932 121.223 -0.090 0.000 2.141 124 L HA -0.208 4.133 4.340 0.000 0.000 0.209 124 L C 2.367 179.218 176.870 -0.031 0.000 1.094 124 L CA 1.161 55.982 54.840 -0.032 0.000 0.763 124 L CB -0.363 41.706 42.059 0.016 0.000 0.908 124 L HN 0.302 nan 8.230 nan 0.000 0.437 125 I N -0.526 119.987 120.570 -0.096 0.000 2.277 125 I HA -0.239 3.931 4.170 0.000 0.000 0.243 125 I C 2.529 178.542 176.117 -0.173 0.000 1.094 125 I CA 0.960 62.161 61.300 -0.164 0.000 1.393 125 I CB -0.140 37.603 38.000 -0.428 0.000 1.078 125 I HN 0.202 nan 8.210 nan 0.000 0.417 126 E N 0.885 120.978 120.200 -0.178 0.000 2.065 126 E HA -0.259 4.091 4.350 0.000 0.000 0.201 126 E C 0.446 177.021 176.600 -0.041 0.000 1.016 126 E CA 1.554 57.894 56.400 -0.101 0.000 0.818 126 E CB 0.129 29.780 29.700 -0.081 0.000 0.749 126 E HN 0.453 nan 8.360 nan 0.000 0.453 127 D N -0.589 119.791 120.400 -0.033 0.000 2.620 127 D HA 0.175 4.815 4.640 0.000 0.000 0.252 127 D C -2.818 173.480 176.300 -0.003 0.000 1.207 127 D CA -2.222 51.772 54.000 -0.011 0.000 0.884 127 D CB 1.817 42.614 40.800 -0.005 0.000 1.262 127 D HN -0.151 nan 8.370 nan 0.000 0.552 128 P HA 0.265 nan 4.420 nan 0.000 0.284 128 P C -0.849 176.459 177.300 0.012 0.000 1.343 128 P CA -0.248 62.861 63.100 0.015 0.000 0.826 128 P CB 0.320 32.031 31.700 0.018 0.000 0.956 129 K N 2.362 122.771 120.400 0.015 0.000 2.562 129 K HA 0.552 4.873 4.320 0.000 0.000 0.267 129 K C -3.339 173.271 176.600 0.017 0.000 0.938 129 K CA -2.528 53.768 56.287 0.014 0.000 0.840 129 K CB 0.690 33.198 32.500 0.013 0.000 1.390 129 K HN -0.076 nan 8.250 nan 0.000 0.428 130 P HA -0.067 nan 4.420 nan 0.000 0.261 130 P C -1.170 176.140 177.300 0.016 0.000 1.165 130 P CA -0.005 63.097 63.100 0.002 0.000 0.759 130 P CB 0.247 31.945 31.700 -0.003 0.000 0.772 131 L N 4.446 125.683 121.223 0.023 0.000 2.381 131 L HA 0.526 4.866 4.340 0.000 0.000 0.274 131 L C -0.285 176.626 176.870 0.069 0.000 0.988 131 L CA -0.246 54.638 54.840 0.074 0.000 0.824 131 L CB 1.487 43.622 42.059 0.127 0.000 1.263 131 L HN 0.220 nan 8.230 nan 0.000 0.410 132 R N 5.349 125.904 120.500 0.092 0.000 2.514 132 R HA 0.754 5.094 4.340 0.000 0.000 0.296 132 R C -1.874 174.536 176.300 0.182 0.000 1.012 132 R CA -0.572 55.585 56.100 0.095 0.000 0.897 132 R CB 1.319 31.658 30.300 0.065 0.000 1.184 132 R HN 0.625 nan 8.270 nan 0.000 0.440 133 L N 2.049 123.435 121.223 0.272 0.000 2.371 133 L HA 0.427 4.767 4.340 0.000 0.000 0.262 133 L C 0.303 177.332 176.870 0.265 0.000 1.006 133 L CA -0.900 54.084 54.840 0.241 0.000 0.818 133 L CB 2.183 44.366 42.059 0.207 0.000 1.354 133 L HN 0.462 nan 8.230 nan 0.000 0.415 134 D N -0.165 120.350 120.400 0.191 0.000 2.162 134 D HA -0.031 4.609 4.640 0.000 0.000 0.203 134 D C -0.060 176.337 176.300 0.163 0.000 0.967 134 D CA 1.386 55.484 54.000 0.164 0.000 0.840 134 D CB 0.330 41.197 40.800 0.112 0.000 0.972 134 D HN 0.448 nan 8.370 nan 0.000 0.482 135 D N -0.185 120.304 120.400 0.148 0.000 2.476 135 D HA 0.049 4.689 4.640 0.000 0.000 0.251 135 D C 0.677 177.040 176.300 0.104 0.000 1.291 135 D CA -0.470 53.609 54.000 0.131 0.000 0.939 135 D CB 1.782 42.637 40.800 0.093 0.000 1.221 135 D HN -0.257 nan 8.370 nan 0.000 0.567 136 V N 3.496 123.477 119.914 0.111 0.000 2.594 136 V HA -0.158 3.962 4.120 0.000 0.000 0.253 136 V C 1.777 177.803 176.094 -0.113 0.000 1.069 136 V CA 2.896 65.180 62.300 -0.028 0.000 1.082 136 V CB -0.238 31.572 31.823 -0.022 0.000 0.680 136 V HN 0.662 nan 8.190 nan 0.000 0.469 137 S N -0.234 115.426 115.700 -0.066 0.000 2.496 137 S HA 0.196 4.666 4.470 0.000 0.000 0.224 137 S C 1.834 176.398 174.600 -0.061 0.000 0.996 137 S CA 0.722 58.850 58.200 -0.120 0.000 0.927 137 S CB 0.016 63.161 63.200 -0.091 0.000 0.774 137 S HN 0.727 nan 8.310 nan 0.000 0.524 138 A N 0.951 123.766 122.820 -0.008 0.000 2.208 138 A HA 0.145 4.465 4.320 0.000 0.000 0.209 138 A C 0.949 178.530 177.584 -0.004 0.000 1.161 138 A CA -0.030 52.005 52.037 -0.003 0.000 0.782 138 A CB -0.690 18.320 19.000 0.017 0.000 0.816 138 A HN 0.703 nan 8.150 nan 0.000 0.477 139 H N 0.653 119.673 119.070 -0.083 0.000 2.764 139 H HA 0.145 4.701 4.556 0.000 0.000 0.341 139 H C -1.838 173.430 175.328 -0.101 0.000 1.072 139 H CA -1.313 54.682 56.048 -0.089 0.000 1.444 139 H CB 1.299 30.990 29.762 -0.118 0.000 1.458 139 H HN 0.034 nan 8.280 nan 0.000 0.572 140 P HA -0.047 nan 4.420 nan 0.000 0.228 140 P C 0.566 177.783 177.300 -0.139 0.000 1.151 140 P CA 1.079 64.017 63.100 -0.270 0.000 0.770 140 P CB 0.229 31.745 31.700 -0.307 0.000 0.786 141 A N -1.267 121.558 122.820 0.008 0.000 2.308 141 A HA 0.146 4.466 4.320 0.000 0.000 0.217 141 A C 1.196 178.765 177.584 -0.024 0.000 1.216 141 A CA 0.034 52.103 52.037 0.053 0.000 0.864 141 A CB -0.647 18.440 19.000 0.145 0.000 0.902 141 A HN 0.155 nan 8.150 nan 0.000 0.499 142 S N -0.224 115.452 115.700 -0.041 0.000 2.537 142 S HA 0.199 4.669 4.470 0.000 0.000 0.286 142 S C 0.904 175.396 174.600 -0.181 0.000 1.299 142 S CA -0.166 57.936 58.200 -0.163 0.000 1.067 142 S CB 0.222 63.317 63.200 -0.175 0.000 0.864 142 S HN 0.368 nan 8.310 nan 0.000 0.494 143 I N 4.795 125.225 120.570 -0.233 0.000 3.265 143 I HA 0.403 4.573 4.170 0.000 0.000 0.282 143 I C 0.931 176.912 176.117 -0.227 0.000 1.207 143 I CA 1.419 62.601 61.300 -0.197 0.000 1.449 143 I CB -0.238 37.658 38.000 -0.174 0.000 1.121 143 I HN 1.013 nan 8.210 nan 0.000 0.442 144 G N -0.548 108.035 108.800 -0.362 0.000 2.612 144 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 144 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 144 G C -0.682 173.918 174.900 -0.500 0.000 1.274 144 G CA -0.732 44.116 45.100 -0.420 0.000 0.849 144 G HN 0.012 nan 8.290 nan 0.000 0.595 145 F N 1.757 121.590 119.950 -0.195 0.000 2.371 145 F HA 0.606 5.133 4.527 0.000 0.000 0.329 145 F C -0.518 175.195 175.800 -0.145 0.000 1.107 145 F CA -1.508 56.309 58.000 -0.305 0.000 1.137 145 F CB 0.657 39.449 39.000 -0.346 0.000 1.214 145 F HN 0.444 nan 8.300 nan 0.000 0.536 146 P HA 0.248 nan 4.420 nan 0.000 0.274 146 P C -2.750 174.657 177.300 0.178 0.000 1.256 146 P CA -1.430 61.777 63.100 0.178 0.000 0.795 146 P CB -0.135 31.743 31.700 0.296 0.000 1.038 147 P HA -0.041 nan 4.420 nan 0.000 0.265 147 P C -0.507 176.863 177.300 0.117 0.000 1.187 147 P CA 0.637 63.717 63.100 -0.033 0.000 0.766 147 P CB -0.255 31.406 31.700 -0.064 0.000 0.820 148 Y N -2.308 118.045 120.300 0.088 0.000 4.894 148 Y HA -0.284 4.266 4.550 0.000 0.000 0.270 148 Y C 1.027 176.948 175.900 0.036 0.000 0.930 148 Y CA 0.776 58.909 58.100 0.055 0.000 1.814 148 Y CB -2.514 35.975 38.460 0.047 0.000 1.235 148 Y HN 0.545 nan 8.280 nan 0.000 0.480 149 H N 3.786 122.883 119.070 0.044 0.000 2.764 149 H HA 0.204 4.760 4.556 0.000 0.000 0.341 149 H C -2.143 173.046 175.328 -0.231 0.000 1.072 149 H CA -1.282 54.712 56.048 -0.089 0.000 1.444 149 H CB 1.047 30.772 29.762 -0.062 0.000 1.458 149 H HN -0.035 nan 8.280 nan 0.000 0.572 150 P HA 0.020 nan 4.420 nan 0.000 0.266 150 P C -2.243 174.843 177.300 -0.358 0.000 1.195 150 P CA -0.696 62.233 63.100 -0.285 0.000 0.768 150 P CB 0.049 31.469 31.700 -0.468 0.000 0.838 154 T N -0.217 114.526 114.554 0.315 0.000 2.919 154 T HA 0.462 4.812 4.350 0.000 0.000 0.302 154 T C -0.367 174.725 174.700 0.653 0.000 1.031 154 T CA -0.184 62.160 62.100 0.406 0.000 1.127 154 T CB 1.056 70.077 68.868 0.255 0.000 0.952 154 T HN 0.174 nan 8.240 nan 0.000 0.540 155 F N 3.066 123.259 119.950 0.406 0.000 2.556 155 F HA 0.672 5.199 4.527 0.000 0.000 0.314 155 F C -1.637 174.074 175.800 -0.148 0.000 1.106 155 F CA -1.731 56.373 58.000 0.174 0.000 0.911 155 F CB 1.873 40.928 39.000 0.091 0.000 1.190 155 F HN 0.666 nan 8.300 nan 0.000 0.448 156 L N 5.432 125.831 121.223 -1.375 0.000 2.409 156 L HA 0.915 5.255 4.340 0.000 0.000 0.272 156 L C -0.984 175.133 176.870 -1.255 0.000 0.980 156 L CA -0.244 53.843 54.840 -1.256 0.000 0.826 156 L CB 1.789 43.038 42.059 -1.350 0.000 1.268 156 L HN 0.720 nan 8.230 nan 0.000 0.407 157 G N 3.923 112.224 108.800 -0.831 0.000 2.638 157 G HA2 0.673 4.633 3.960 0.000 0.000 0.302 157 G HA3 0.673 4.633 3.960 0.000 0.000 0.302 157 G C -1.713 173.130 174.900 -0.095 0.000 1.365 157 G CA -0.209 44.680 45.100 -0.351 0.000 0.987 157 G HN 1.106 nan 8.290 nan 0.000 0.495 158 V N -0.690 119.213 119.914 -0.018 0.000 2.971 158 V HA 0.879 4.999 4.120 0.000 0.000 0.309 158 V C -2.754 173.374 176.094 0.057 0.000 1.130 158 V CA -2.707 59.598 62.300 0.008 0.000 0.964 158 V CB 2.556 34.368 31.823 -0.018 0.000 1.029 158 V HN 0.638 nan 8.190 nan 0.000 0.427 159 P HA 0.208 nan 4.420 nan 0.000 0.271 159 P C -0.461 176.880 177.300 0.069 0.000 1.216 159 P CA 0.102 63.243 63.100 0.068 0.000 0.776 159 P CB 1.322 33.047 31.700 0.041 0.000 0.881 160 V N 5.344 125.316 119.914 0.097 0.000 2.348 160 V HA 0.372 4.492 4.120 0.000 0.000 0.270 160 V C 0.855 177.024 176.094 0.125 0.000 1.037 160 V CA -0.002 62.368 62.300 0.117 0.000 0.872 160 V CB -0.101 31.808 31.823 0.143 0.000 1.002 160 V HN 0.720 nan 8.190 nan 0.000 0.464 161 R N 3.773 124.328 120.500 0.092 0.000 2.752 161 R HA 0.894 5.234 4.340 0.000 0.000 0.271 161 R C -1.272 175.055 176.300 0.045 0.000 1.026 161 R CA -0.900 55.188 56.100 -0.020 0.000 0.901 161 R CB 2.080 32.325 30.300 -0.092 0.000 1.243 161 R HN 0.357 nan 8.270 nan 0.000 0.463 162 V N -1.879 118.018 119.914 -0.028 0.000 3.204 162 V HA 0.504 4.624 4.120 0.000 0.000 0.316 162 V C 1.392 177.463 176.094 -0.037 0.000 1.160 162 V CA -0.723 61.594 62.300 0.027 0.000 1.044 162 V CB 1.760 33.651 31.823 0.114 0.000 1.136 162 V HN 0.972 nan 8.190 nan 0.000 0.455 163 R N -0.807 119.687 120.500 -0.010 0.000 2.120 163 R HA -0.084 4.256 4.340 0.000 0.000 0.234 163 R C 1.190 177.468 176.300 -0.037 0.000 1.123 163 R CA 2.024 58.112 56.100 -0.020 0.000 0.975 163 R CB -0.633 29.665 30.300 -0.003 0.000 0.866 163 R HN 0.738 nan 8.270 nan 0.000 0.446 164 D N 0.507 120.887 120.400 -0.033 0.000 2.183 164 D HA -0.040 4.600 4.640 0.000 0.000 0.203 164 D C 0.027 176.271 176.300 -0.093 0.000 0.969 164 D CA 1.111 55.089 54.000 -0.036 0.000 0.842 164 D CB 0.262 41.064 40.800 0.003 0.000 0.957 164 D HN 0.463 nan 8.370 nan 0.000 0.484 165 E N -0.906 119.170 120.200 -0.207 0.000 2.378 165 E HA 0.213 4.563 4.350 0.000 0.000 0.283 165 E C -1.693 174.506 176.600 -0.670 0.000 0.979 165 E CA -0.327 55.847 56.400 -0.376 0.000 0.795 165 E CB 1.616 31.080 29.700 -0.393 0.000 1.221 165 E HN -0.200 nan 8.360 nan 0.000 0.428 166 S N 2.858 118.276 115.700 -0.470 0.000 2.480 166 S HA 0.455 4.925 4.470 0.000 0.000 0.286 166 S C -0.312 174.050 174.600 -0.397 0.000 1.180 166 S CA -0.390 57.577 58.200 -0.389 0.000 1.075 166 S CB 0.318 63.465 63.200 -0.090 0.000 0.996 166 S HN 0.463 nan 8.310 nan 0.000 0.487 167 F N 2.856 122.774 119.950 -0.054 0.000 2.724 167 F HA 0.499 5.026 4.527 0.000 0.000 0.306 167 F C 1.381 176.857 175.800 -0.540 0.000 1.100 167 F CA 0.279 58.133 58.000 -0.244 0.000 1.255 167 F CB 0.529 39.464 39.000 -0.109 0.000 1.072 167 F HN 0.746 nan 8.300 nan 0.000 0.589 168 G N -0.777 107.983 108.800 -0.066 0.000 2.325 168 G HA2 0.441 4.401 3.960 0.000 0.000 0.295 168 G HA3 0.441 4.401 3.960 0.000 0.000 0.295 168 G C -1.508 173.514 174.900 0.203 0.000 1.274 168 G CA -0.668 44.474 45.100 0.070 0.000 0.857 168 G HN -0.194 nan 8.290 nan 0.000 0.499 169 T N 0.254 114.969 114.554 0.267 0.000 2.916 169 T HA 0.563 4.913 4.350 0.000 0.000 0.298 169 T C -1.334 173.564 174.700 0.330 0.000 1.031 169 T CA -0.366 61.911 62.100 0.295 0.000 0.993 169 T CB 1.878 70.949 68.868 0.338 0.000 1.045 169 T HN 0.769 nan 8.240 nan 0.000 0.454 170 L N 4.852 126.207 121.223 0.220 0.000 2.296 170 L HA 0.741 5.081 4.340 0.000 0.000 0.286 170 L C -1.411 175.538 176.870 0.131 0.000 1.023 170 L CA -0.660 54.245 54.840 0.108 0.000 0.812 170 L CB 0.187 42.262 42.059 0.027 0.000 1.223 170 L HN 0.742 nan 8.230 nan 0.000 0.421 171 Y N 3.709 123.999 120.300 -0.017 0.000 2.504 171 Y HA 0.810 5.360 4.550 0.000 0.000 0.344 171 Y C -1.769 174.059 175.900 -0.119 0.000 1.023 171 Y CA -1.573 56.440 58.100 -0.145 0.000 1.020 171 Y CB 1.134 39.594 38.460 0.000 0.000 1.282 171 Y HN 0.418 nan 8.280 nan 0.000 0.454 172 L N 3.397 124.502 121.223 -0.196 0.000 2.381 172 L HA 0.850 5.190 4.340 0.000 0.000 0.268 172 L C -0.620 176.262 176.870 0.021 0.000 0.997 172 L CA -0.945 53.838 54.840 -0.095 0.000 0.818 172 L CB 2.791 44.719 42.059 -0.218 0.000 1.310 172 L HN 0.972 nan 8.230 nan 0.000 0.416 173 T N -3.077 111.706 114.554 0.381 0.000 2.906 173 T HA 0.509 4.860 4.350 0.000 0.000 0.295 173 T C -0.813 174.211 174.700 0.540 0.000 1.061 173 T CA -0.658 61.780 62.100 0.564 0.000 1.000 173 T CB 1.961 71.163 68.868 0.557 0.000 1.103 173 T HN 0.564 nan 8.240 nan 0.000 0.486 174 D N 0.452 121.119 120.400 0.445 0.000 3.187 174 D HA -0.117 4.523 4.640 0.000 0.000 0.244 174 D C -0.180 176.141 176.300 0.035 0.000 1.114 174 D CA 0.732 54.858 54.000 0.211 0.000 0.920 174 D CB -0.590 40.369 40.800 0.265 0.000 0.970 174 D HN 0.835 nan 8.370 nan 0.000 0.418 175 K N 0.704 120.969 120.400 -0.225 0.000 2.448 175 K HA 0.186 4.506 4.320 0.000 0.000 0.278 175 K C 0.796 177.294 176.600 -0.170 0.000 1.009 175 K CA -0.010 56.078 56.287 -0.333 0.000 0.995 175 K CB 0.524 32.589 32.500 -0.724 0.000 0.917 175 K HN 0.326 nan 8.250 nan 0.000 0.481 176 T N 1.667 116.150 114.554 -0.118 0.000 2.855 176 T HA 0.045 4.395 4.350 0.000 0.000 0.314 176 T C 0.216 174.870 174.700 -0.077 0.000 1.077 176 T CA 0.184 62.235 62.100 -0.081 0.000 1.095 176 T CB 0.175 69.004 68.868 -0.066 0.000 0.987 176 T HN 0.902 nan 8.240 nan 0.000 0.546 177 N N 0.265 118.933 118.700 -0.053 0.000 2.741 177 N HA -0.202 4.539 4.740 0.000 0.000 0.250 177 N C 0.876 176.359 175.510 -0.044 0.000 1.115 177 N CA 0.566 53.591 53.050 -0.042 0.000 0.724 177 N CB -1.598 36.865 38.487 -0.040 0.000 1.090 177 N HN 1.431 nan 8.380 nan 0.000 0.558 178 G N -1.181 107.591 108.800 -0.047 0.000 2.168 178 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 178 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 178 G C -0.042 174.824 174.900 -0.056 0.000 0.997 178 G CA 0.508 45.587 45.100 -0.034 0.000 0.708 178 G HN 0.385 nan 8.290 nan 0.000 0.520 179 Q N 0.465 120.202 119.800 -0.105 0.000 2.299 179 Q HA 0.422 4.762 4.340 0.000 0.000 0.246 179 Q C -1.934 173.958 176.000 -0.180 0.000 0.935 179 Q CA -1.809 53.924 55.803 -0.117 0.000 0.887 179 Q CB 1.173 29.839 28.738 -0.119 0.000 1.223 179 Q HN 0.352 nan 8.270 nan 0.000 0.439 180 P HA 0.133 nan 4.420 nan 0.000 0.275 180 P C -0.624 176.607 177.300 -0.114 0.000 1.228 180 P CA -0.211 62.854 63.100 -0.059 0.000 0.786 180 P CB 0.381 32.101 31.700 0.033 0.000 0.927 181 F N 0.732 120.703 119.950 0.034 0.000 2.518 181 F HA 0.090 4.617 4.527 0.001 0.000 0.359 181 F C 1.738 177.547 175.800 0.014 0.000 1.118 181 F CA 0.705 58.714 58.000 0.016 0.000 1.287 181 F CB 0.156 39.157 39.000 0.002 0.000 1.132 181 F HN 0.270 nan 8.300 nan 0.000 0.587 182 S N 0.729 116.540 115.700 0.184 0.000 2.713 182 S HA 0.278 4.748 4.470 0.000 0.000 0.283 182 S C 0.505 175.162 174.600 0.094 0.000 1.161 182 S CA -0.890 57.372 58.200 0.104 0.000 0.999 182 S CB 1.374 64.610 63.200 0.060 0.000 1.039 182 S HN 0.552 nan 8.310 nan 0.000 0.548 183 D N 1.021 121.458 120.400 0.062 0.000 2.133 183 D HA -0.110 4.530 4.640 0.000 0.000 0.195 183 D C 1.199 177.523 176.300 0.039 0.000 0.997 183 D CA 1.600 55.627 54.000 0.045 0.000 0.840 183 D CB -0.435 40.385 40.800 0.034 0.000 0.947 183 D HN 0.601 nan 8.370 nan 0.000 0.452 184 D N 0.376 120.800 120.400 0.039 0.000 2.104 184 D HA -0.123 4.517 4.640 0.000 0.000 0.194 184 D C 1.581 177.904 176.300 0.039 0.000 0.994 184 D CA 0.912 54.931 54.000 0.032 0.000 0.830 184 D CB -0.249 40.568 40.800 0.027 0.000 0.959 184 D HN 0.183 nan 8.370 nan 0.000 0.452 185 D N 0.338 120.778 120.400 0.067 0.000 2.104 185 D HA -0.160 4.480 4.640 0.000 0.000 0.194 185 D C 1.904 178.228 176.300 0.039 0.000 0.994 185 D CA 0.756 54.809 54.000 0.088 0.000 0.830 185 D CB -0.283 40.645 40.800 0.213 0.000 0.959 185 D HN 0.392 nan 8.370 nan 0.000 0.452 186 E N 0.468 120.685 120.200 0.029 0.000 2.058 186 E HA -0.150 4.200 4.350 0.000 0.000 0.194 186 E C 2.186 178.782 176.600 -0.008 0.000 0.997 186 E CA 0.813 57.207 56.400 -0.010 0.000 0.801 186 E CB 0.176 29.878 29.700 0.002 0.000 0.746 186 E HN 0.002 nan 8.360 nan 0.000 0.450 187 V N 1.215 121.132 119.914 0.006 0.000 2.295 187 V HA -0.252 3.869 4.120 0.000 0.000 0.246 187 V C 2.409 178.504 176.094 0.001 0.000 1.049 187 V CA 1.539 63.842 62.300 0.004 0.000 1.024 187 V CB -0.514 31.314 31.823 0.009 0.000 0.648 187 V HN 0.334 nan 8.190 nan 0.000 0.447 188 L N 0.274 121.499 121.223 0.003 0.000 1.970 188 L HA -0.137 4.203 4.340 0.000 0.000 0.212 188 L C 2.393 179.257 176.870 -0.010 0.000 1.071 188 L CA 2.091 56.930 54.840 -0.002 0.000 0.751 188 L CB -0.686 41.375 42.059 0.003 0.000 0.889 188 L HN 0.146 nan 8.230 nan 0.000 0.432 189 V N -0.330 119.573 119.914 -0.018 0.000 2.392 189 V HA -0.348 3.772 4.120 0.000 0.000 0.249 189 V C 2.609 178.689 176.094 -0.023 0.000 1.059 189 V CA 2.065 64.345 62.300 -0.033 0.000 1.051 189 V CB -0.875 30.906 31.823 -0.069 0.000 0.658 189 V HN 0.578 nan 8.190 nan 0.000 0.455 190 Q N -0.248 119.541 119.800 -0.018 0.000 2.096 190 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 190 Q C 2.445 178.445 176.000 0.001 0.000 0.982 190 Q CA 1.960 57.759 55.803 -0.006 0.000 0.850 190 Q CB -0.408 28.328 28.738 -0.004 0.000 0.901 190 Q HN 0.704 nan 8.270 nan 0.000 0.422 191 A N 0.576 123.396 122.820 -0.001 0.000 1.898 191 A HA -0.144 4.176 4.320 0.000 0.000 0.216 191 A C 2.035 179.619 177.584 0.001 0.000 1.181 191 A CA 1.060 53.098 52.037 0.001 0.000 0.620 191 A CB -0.611 18.389 19.000 -0.001 0.000 0.819 191 A HN 0.292 nan 8.150 nan 0.000 0.442 192 L N -0.778 120.442 121.223 -0.005 0.000 2.141 192 L HA -0.155 4.185 4.340 0.000 0.000 0.209 192 L C 2.995 179.866 176.870 0.001 0.000 1.094 192 L CA 0.962 55.798 54.840 -0.007 0.000 0.763 192 L CB -0.440 41.608 42.059 -0.017 0.000 0.908 192 L HN 0.424 nan 8.230 nan 0.000 0.437 193 A N -0.081 122.743 122.820 0.006 0.000 1.968 193 A HA -0.060 4.261 4.320 0.000 0.000 0.217 193 A C 2.538 180.145 177.584 0.037 0.000 1.169 193 A CA 1.367 53.418 52.037 0.023 0.000 0.638 193 A CB -0.538 18.477 19.000 0.025 0.000 0.812 193 A HN 0.369 nan 8.150 nan 0.000 0.446 194 A N 0.021 122.859 122.820 0.029 0.000 1.933 194 A HA 0.153 4.473 4.320 0.000 0.000 0.218 194 A C 2.449 180.056 177.584 0.038 0.000 1.175 194 A CA 1.971 54.029 52.037 0.035 0.000 0.628 194 A CB -0.873 18.141 19.000 0.024 0.000 0.814 194 A HN 1.001 nan 8.150 nan 0.000 0.444 195 A N -0.356 122.478 122.820 0.023 0.000 1.968 195 A HA 0.259 4.579 4.320 0.000 0.000 0.217 195 A C 2.442 180.034 177.584 0.015 0.000 1.169 195 A CA 1.747 53.793 52.037 0.015 0.000 0.638 195 A CB -0.818 18.184 19.000 0.003 0.000 0.812 195 A HN 0.960 nan 8.150 nan 0.000 0.446 196 A N -0.264 122.567 122.820 0.019 0.000 1.898 196 A HA 0.155 4.475 4.320 0.000 0.000 0.216 196 A C 2.416 180.027 177.584 0.045 0.000 1.181 196 A CA 1.812 53.859 52.037 0.017 0.000 0.620 196 A CB -1.417 17.596 19.000 0.021 0.000 0.819 196 A HN 0.702 nan 8.150 nan 0.000 0.442 197 G N 0.218 109.078 108.800 0.101 0.000 2.476 197 G HA2 -0.260 3.701 3.960 0.000 0.000 0.218 197 G HA3 -0.260 3.701 3.960 0.000 0.000 0.218 197 G C 1.530 176.532 174.900 0.170 0.000 1.164 197 G CA 1.261 46.486 45.100 0.209 0.000 0.768 197 G HN 0.481 nan 8.290 nan 0.000 0.560 198 I N 1.311 121.937 120.570 0.093 0.000 2.226 198 I HA -0.181 3.990 4.170 0.000 0.000 0.245 198 I C 3.291 179.409 176.117 0.001 0.000 1.100 198 I CA 1.020 62.354 61.300 0.057 0.000 1.374 198 I CB -0.199 37.823 38.000 0.036 0.000 1.057 198 I HN 0.257 nan 8.210 nan 0.000 0.413 199 A N 0.299 123.106 122.820 -0.022 0.000 1.902 199 A HA -0.141 4.179 4.320 0.000 0.000 0.217 199 A C 2.423 179.934 177.584 -0.122 0.000 1.181 199 A CA 1.685 53.686 52.037 -0.061 0.000 0.623 199 A CB -0.932 18.033 19.000 -0.058 0.000 0.818 199 A HN 0.232 nan 8.150 nan 0.000 0.443 200 V N -0.002 119.808 119.914 -0.173 0.000 2.261 200 V HA -0.275 3.845 4.120 0.000 0.000 0.246 200 V C 3.086 178.866 176.094 -0.523 0.000 1.047 200 V CA 2.027 64.105 62.300 -0.369 0.000 1.015 200 V CB -1.404 30.118 31.823 -0.502 0.000 0.642 200 V HN 0.619 nan 8.190 nan 0.000 0.446 201 A N 0.350 122.889 122.820 -0.467 0.000 1.917 201 A HA -0.349 3.971 4.320 0.000 0.000 0.219 201 A C 2.059 179.570 177.584 -0.122 0.000 1.182 201 A CA 2.660 54.551 52.037 -0.242 0.000 0.633 201 A CB -0.947 18.134 19.000 0.134 0.000 0.819 201 A HN 0.642 nan 8.150 nan 0.000 0.448 202 N N -0.341 118.304 118.700 -0.092 0.000 2.270 202 N HA 0.011 4.751 4.740 0.000 0.000 0.181 202 N C 1.673 177.141 175.510 -0.070 0.000 1.016 202 N CA 1.520 54.536 53.050 -0.057 0.000 0.870 202 N CB -0.306 38.157 38.487 -0.040 0.000 0.979 202 N HN 0.366 nan 8.380 nan 0.000 0.431 203 A N 0.231 122.986 122.820 -0.107 0.000 1.898 203 A HA -0.005 4.315 4.320 0.000 0.000 0.216 203 A C 2.086 179.623 177.584 -0.078 0.000 1.181 203 A CA 1.048 53.032 52.037 -0.089 0.000 0.620 203 A CB -0.383 18.555 19.000 -0.103 0.000 0.819 203 A HN 0.167 nan 8.150 nan 0.000 0.442 204 R N -1.370 119.055 120.500 -0.125 0.000 2.328 204 R HA 0.065 4.405 4.340 0.000 0.000 0.207 204 R C 0.678 176.960 176.300 -0.030 0.000 1.056 204 R CA 0.438 56.487 56.100 -0.084 0.000 1.016 204 R CB -0.486 29.734 30.300 -0.133 0.000 0.872 204 R HN 0.411 nan 8.270 nan 0.000 0.471 205 L N -0.834 120.371 121.223 -0.030 0.000 3.141 205 L HA 0.330 4.670 4.340 0.000 0.000 0.267 205 L C -0.743 176.122 176.870 -0.008 0.000 1.281 205 L CA -0.199 54.637 54.840 -0.007 0.000 1.037 205 L CB 0.272 42.331 42.059 -0.000 0.000 1.407 205 L HN 0.122 nan 8.230 nan 0.000 0.566 206 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 206 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 206 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 206 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758