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 3kyp_1_F DATA FIRST_RESID 30 DATA SEQUENCE MQDFEDIQKD IEQLDIKCAH EQMNIQKQYD EKKKPLFEKR DEIIQKIPGF DATA SEQUENCE WANTLRKHPA LSDIVPEDID ILNHLVKLDL KDNMDNNGSY KITFIFGEKA DATA SEQUENCE KEFMEPLTLV KHVXXXXXXX KVVECTRIKW KEGKNPIAXX XXXXXXXXXX DATA SEQUENCE XXKWSIFEWF TTDELQDKPD VGELIRREIW HNPLSYYL 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.352 176.300 0.087 0.000 1.140 30 M CA 0.000 55.363 55.300 0.104 0.000 0.988 30 M CB 0.000 32.637 32.600 0.061 0.000 1.302 31 Q N 0.287 120.146 119.800 0.099 0.000 7.938 31 Q HA -0.175 4.167 4.340 0.003 0.000 0.368 31 Q C 0.202 176.254 176.000 0.088 0.000 0.959 31 Q CA 1.482 57.329 55.803 0.073 0.000 0.539 31 Q CB -1.837 nan 28.738 nan 0.000 0.156 31 Q HN 0.944 nan 8.270 nan 0.000 0.898 32 D N -0.766 119.689 120.400 0.091 0.000 2.350 32 D HA 0.259 4.901 4.640 0.003 0.000 0.213 32 D C 1.263 177.635 176.300 0.120 0.000 1.031 32 D CA 0.659 54.705 54.000 0.076 0.000 0.861 32 D CB -0.095 40.724 40.800 0.032 0.000 0.926 32 D HN 0.501 nan 8.370 nan 0.000 0.520 33 F N 1.765 121.716 119.950 0.002 0.000 2.111 33 F HA -0.253 4.276 4.527 0.003 0.000 0.300 33 F C 1.808 177.610 175.800 0.002 0.000 1.088 33 F CA 1.688 59.690 58.000 0.002 0.000 1.243 33 F CB -0.311 38.690 39.000 0.002 0.000 0.996 33 F HN -0.022 nan 8.300 nan 0.000 0.483 34 E N -0.408 119.964 120.200 0.287 0.000 2.147 34 E HA -0.259 4.093 4.350 0.003 0.000 0.199 34 E C 2.021 178.693 176.600 0.119 0.000 1.005 34 E CA 1.745 58.243 56.400 0.164 0.000 0.810 34 E CB -0.416 29.337 29.700 0.088 0.000 0.736 34 E HN 0.561 nan 8.360 nan 0.000 0.460 35 D N -0.671 119.782 120.400 0.089 0.000 2.379 35 D HA 0.037 4.679 4.640 0.003 0.000 0.218 35 D C 1.910 178.227 176.300 0.028 0.000 1.006 35 D CA 0.073 54.103 54.000 0.049 0.000 0.893 35 D CB 0.280 41.099 40.800 0.031 0.000 1.019 35 D HN 0.142 nan 8.370 nan 0.000 0.503 36 I N 1.178 121.750 120.570 0.005 0.000 2.118 36 I HA -0.282 3.890 4.170 0.003 0.000 0.241 36 I C 2.547 178.652 176.117 -0.021 0.000 1.070 36 I CA 1.031 62.304 61.300 -0.045 0.000 1.327 36 I CB -0.310 37.606 38.000 -0.140 0.000 1.034 36 I HN 0.022 nan 8.210 nan 0.000 0.405 37 Q N 0.585 120.398 119.800 0.022 0.000 2.234 37 Q HA -0.254 4.088 4.340 0.003 0.000 0.206 37 Q C 2.087 178.120 176.000 0.055 0.000 0.980 37 Q CA 1.555 57.402 55.803 0.073 0.000 0.869 37 Q CB -0.224 28.633 28.738 0.197 0.000 0.912 37 Q HN 0.351 nan 8.270 nan 0.000 0.436 38 K N 0.697 121.126 120.400 0.048 0.000 2.031 38 K HA -0.101 4.220 4.320 0.003 0.000 0.205 38 K C 1.449 178.060 176.600 0.020 0.000 1.049 38 K CA 1.397 57.705 56.287 0.034 0.000 0.939 38 K CB -0.083 32.436 32.500 0.032 0.000 0.717 38 K HN 0.035 nan 8.250 nan 0.000 0.438 39 D N 0.077 120.484 120.400 0.011 0.000 2.144 39 D HA -0.103 4.538 4.640 0.003 0.000 0.199 39 D C 1.749 178.051 176.300 0.002 0.000 0.984 39 D CA 1.083 55.085 54.000 0.003 0.000 0.834 39 D CB -0.007 40.790 40.800 -0.006 0.000 0.955 39 D HN 0.202 nan 8.370 nan 0.000 0.465 40 I N 0.426 120.997 120.570 0.001 0.000 2.094 40 I HA -0.213 3.959 4.170 0.003 0.000 0.234 40 I C 2.088 178.213 176.117 0.013 0.000 1.063 40 I CA 0.962 62.264 61.300 0.003 0.000 1.328 40 I CB -0.316 37.684 38.000 0.000 0.000 1.058 40 I HN -0.134 nan 8.210 nan 0.000 0.400 41 E N 0.492 120.705 120.200 0.022 0.000 2.444 41 E HA -0.282 4.070 4.350 0.003 0.000 0.204 41 E C 1.782 178.393 176.600 0.020 0.000 1.049 41 E CA 0.993 57.408 56.400 0.025 0.000 0.872 41 E CB -0.176 29.543 29.700 0.032 0.000 0.791 41 E HN 0.335 nan 8.360 nan 0.000 0.548 42 Q N -0.695 119.114 119.800 0.015 0.000 2.204 42 Q HA 0.091 4.433 4.340 0.003 0.000 0.198 42 Q C 1.764 177.771 176.000 0.012 0.000 0.946 42 Q CA 0.869 56.679 55.803 0.011 0.000 0.859 42 Q CB 0.065 28.807 28.738 0.007 0.000 0.946 42 Q HN 0.356 nan 8.270 nan 0.000 0.474 43 L N 0.022 121.253 121.223 0.012 0.000 2.131 43 L HA -0.059 4.282 4.340 0.003 0.000 0.206 43 L C 1.375 178.257 176.870 0.021 0.000 1.087 43 L CA 1.062 55.911 54.840 0.015 0.000 0.767 43 L CB -0.395 41.670 42.059 0.011 0.000 0.917 43 L HN 0.132 nan 8.230 nan 0.000 0.441 44 D N -0.000 120.412 120.400 0.021 0.000 2.354 44 D HA -0.158 4.484 4.640 0.003 0.000 0.216 44 D C 1.741 178.060 176.300 0.032 0.000 0.970 44 D CA 0.953 54.968 54.000 0.025 0.000 0.905 44 D CB 0.204 41.018 40.800 0.024 0.000 0.903 44 D HN 0.192 nan 8.370 nan 0.000 0.508 45 I N -0.579 120.010 120.570 0.032 0.000 3.616 45 I HA 0.029 4.200 4.170 0.003 0.000 0.296 45 I C 1.741 177.891 176.117 0.055 0.000 1.226 45 I CA 0.551 61.875 61.300 0.041 0.000 1.394 45 I CB 0.227 38.243 38.000 0.028 0.000 1.171 45 I HN -0.318 nan 8.210 nan 0.000 0.442 46 K N -0.126 120.298 120.400 0.040 0.000 2.211 46 K HA -0.129 4.193 4.320 0.003 0.000 0.203 46 K C 2.251 178.894 176.600 0.072 0.000 1.050 46 K CA 1.512 57.827 56.287 0.047 0.000 0.945 46 K CB -0.792 31.724 32.500 0.026 0.000 0.732 46 K HN 0.484 nan 8.250 nan 0.000 0.451 47 C N -0.593 118.741 119.300 0.057 0.000 2.492 47 C HA 0.297 4.759 4.460 0.003 0.000 0.279 47 C C 2.450 177.475 174.990 0.058 0.000 1.335 47 C CA 0.691 59.739 59.018 0.051 0.000 1.734 47 C CB -1.006 26.754 27.740 0.034 0.000 2.027 47 C HN 0.536 nan 8.230 nan 0.000 0.496 48 A N 0.350 123.210 122.820 0.067 0.000 1.825 48 A HA -0.203 4.118 4.320 0.003 0.000 0.214 48 A C 2.294 179.925 177.584 0.078 0.000 1.206 48 A CA 1.813 53.889 52.037 0.064 0.000 0.609 48 A CB -1.636 17.403 19.000 0.065 0.000 0.851 48 A HN 0.814 nan 8.150 nan 0.000 0.445 49 H N -0.068 119.014 119.070 0.020 0.000 2.431 49 H HA -0.197 4.361 4.556 0.003 0.000 0.297 49 H C 1.960 177.302 175.328 0.023 0.000 1.115 49 H CA 2.203 58.263 56.048 0.021 0.000 1.277 49 H CB -0.054 29.718 29.762 0.018 0.000 1.372 49 H HN 0.603 nan 8.280 nan 0.000 0.516 50 E N 0.588 120.857 120.200 0.114 0.000 2.031 50 E HA -0.161 4.191 4.350 0.003 0.000 0.193 50 E C 2.457 179.057 176.600 0.000 0.000 0.994 50 E CA 1.591 58.032 56.400 0.068 0.000 0.800 50 E CB -0.039 29.707 29.700 0.078 0.000 0.752 50 E HN 0.605 nan 8.360 nan 0.000 0.447 51 Q N -0.497 119.309 119.800 0.009 0.000 2.297 51 Q HA -0.075 4.267 4.340 0.003 0.000 0.204 51 Q C 2.131 178.124 176.000 -0.013 0.000 0.962 51 Q CA 1.052 56.859 55.803 0.007 0.000 0.879 51 Q CB -0.109 28.637 28.738 0.014 0.000 0.947 51 Q HN 0.397 nan 8.270 nan 0.000 0.462 52 M N 0.812 120.378 119.600 -0.056 0.000 2.067 52 M HA -0.225 4.257 4.480 0.003 0.000 0.260 52 M C 1.416 177.665 176.300 -0.085 0.000 1.069 52 M CA 1.687 56.940 55.300 -0.077 0.000 1.117 52 M CB -0.037 32.482 32.600 -0.134 0.000 1.334 52 M HN 0.223 nan 8.290 nan 0.000 0.407 53 N N 0.296 118.904 118.700 -0.152 0.000 2.061 53 N HA -0.214 4.528 4.740 0.003 0.000 0.193 53 N C 1.696 177.196 175.510 -0.016 0.000 1.030 53 N CA 1.804 54.791 53.050 -0.105 0.000 0.856 53 N CB -0.300 38.119 38.487 -0.114 0.000 1.023 53 N HN 0.358 nan 8.380 nan 0.000 0.424 54 I N 0.896 121.480 120.570 0.022 0.000 2.069 54 I HA -0.338 3.834 4.170 0.003 0.000 0.237 54 I C 2.597 178.815 176.117 0.167 0.000 1.053 54 I CA 1.284 62.650 61.300 0.111 0.000 1.311 54 I CB -0.399 37.677 38.000 0.127 0.000 1.030 54 I HN 0.177 nan 8.210 nan 0.000 0.398 55 Q N 1.223 121.094 119.800 0.117 0.000 2.242 55 Q HA -0.268 4.073 4.340 0.003 0.000 0.211 55 Q C 1.937 178.011 176.000 0.124 0.000 0.992 55 Q CA 1.908 57.785 55.803 0.123 0.000 0.889 55 Q CB -0.144 28.630 28.738 0.059 0.000 0.913 55 Q HN 0.378 nan 8.270 nan 0.000 0.422 56 K N -0.786 119.655 120.400 0.069 0.000 2.076 56 K HA -0.072 4.249 4.320 0.003 0.000 0.204 56 K C 2.145 178.763 176.600 0.030 0.000 1.051 56 K CA 1.227 57.541 56.287 0.045 0.000 0.949 56 K CB -0.002 32.503 32.500 0.008 0.000 0.726 56 K HN 0.345 nan 8.250 nan 0.000 0.443 57 Q N -0.584 119.212 119.800 -0.006 0.000 2.291 57 Q HA -0.166 4.176 4.340 0.003 0.000 0.206 57 Q C 1.305 177.159 176.000 -0.243 0.000 0.976 57 Q CA 1.402 57.127 55.803 -0.130 0.000 0.875 57 Q CB 0.025 28.646 28.738 -0.195 0.000 0.927 57 Q HN 0.410 nan 8.270 nan 0.000 0.450 58 Y N 0.095 120.407 120.300 0.020 0.000 2.479 58 Y HA -0.029 4.520 4.550 -0.002 0.000 0.283 58 Y C 1.614 177.543 175.900 0.047 0.000 1.109 58 Y CA 0.514 58.628 58.100 0.024 0.000 1.239 58 Y CB 0.379 38.851 38.460 0.021 0.000 1.108 58 Y HN 0.035 nan 8.280 nan 0.000 0.548 59 D N -0.013 120.506 120.400 0.198 0.000 2.219 59 D HA -0.145 4.497 4.640 0.003 0.000 0.205 59 D C 1.911 178.311 176.300 0.167 0.000 0.970 59 D CA 1.133 55.250 54.000 0.194 0.000 0.851 59 D CB 0.060 40.956 40.800 0.160 0.000 0.943 59 D HN 0.271 nan 8.370 nan 0.000 0.488 60 E N 0.792 121.048 120.200 0.094 0.000 2.051 60 E HA -0.016 4.336 4.350 0.003 0.000 0.189 60 E C 1.656 178.282 176.600 0.043 0.000 0.979 60 E CA 0.972 57.410 56.400 0.063 0.000 0.803 60 E CB 0.111 29.820 29.700 0.015 0.000 0.761 60 E HN 0.046 nan 8.360 nan 0.000 0.451 61 K N 0.238 120.636 120.400 -0.004 0.000 2.211 61 K HA -0.103 4.218 4.320 0.003 0.000 0.204 61 K C 1.919 178.510 176.600 -0.015 0.000 1.047 61 K CA 1.099 57.370 56.287 -0.027 0.000 0.935 61 K CB -0.002 32.446 32.500 -0.088 0.000 0.728 61 K HN 0.034 nan 8.250 nan 0.000 0.452 62 K N 0.702 121.104 120.400 0.003 0.000 2.366 62 K HA -0.050 4.272 4.320 0.003 0.000 0.198 62 K C 1.664 178.149 176.600 -0.192 0.000 1.044 62 K CA 0.615 56.812 56.287 -0.150 0.000 0.973 62 K CB 0.136 32.536 32.500 -0.167 0.000 0.767 62 K HN 0.113 nan 8.250 nan 0.000 0.475 63 K N 0.912 121.370 120.400 0.096 0.000 2.001 63 K HA -0.164 4.158 4.320 0.003 0.000 0.214 63 K C -0.885 175.813 176.600 0.162 0.000 1.050 63 K CA 1.694 58.141 56.287 0.268 0.000 0.934 63 K CB -1.054 31.574 32.500 0.212 0.000 0.718 63 K HN 0.135 nan 8.250 nan 0.000 0.443 64 P HA -0.167 nan 4.420 nan 0.000 0.219 64 P C 1.339 178.635 177.300 -0.005 0.000 1.146 64 P CA 1.265 64.388 63.100 0.038 0.000 0.808 64 P CB -0.047 31.658 31.700 0.009 0.000 0.779 65 L N -2.092 119.068 121.223 -0.105 0.000 2.456 65 L HA -0.035 4.307 4.340 0.003 0.000 0.224 65 L C 1.621 178.357 176.870 -0.223 0.000 1.148 65 L CA 0.732 55.448 54.840 -0.207 0.000 0.825 65 L CB -0.641 41.216 42.059 -0.336 0.000 0.937 65 L HN -0.132 nan 8.230 nan 0.000 0.450 66 F N -0.429 119.540 119.950 0.032 0.000 2.693 66 F HA 0.028 4.558 4.527 0.005 0.000 0.303 66 F C 1.247 177.060 175.800 0.021 0.000 1.143 66 F CA 0.044 58.062 58.000 0.031 0.000 1.389 66 F CB -0.261 38.843 39.000 0.173 0.000 1.060 66 F HN -0.062 nan 8.300 nan 0.000 0.535 67 E N 0.418 120.696 120.200 0.128 0.000 2.304 67 E HA 0.014 4.365 4.350 0.003 0.000 0.212 67 E C 1.503 178.104 176.600 0.000 0.000 1.185 67 E CA -0.005 56.439 56.400 0.073 0.000 1.326 67 E CB -0.431 29.297 29.700 0.047 0.000 1.283 67 E HN 0.438 nan 8.360 nan 0.000 0.440 68 K N -0.776 119.615 120.400 -0.016 0.000 2.487 68 K HA 0.093 4.414 4.320 0.003 0.000 0.192 68 K C 1.342 177.852 176.600 -0.150 0.000 1.027 68 K CA 0.120 56.334 56.287 -0.120 0.000 1.054 68 K CB 0.309 32.716 32.500 -0.155 0.000 0.824 68 K HN -0.044 nan 8.250 nan 0.000 0.510 69 R N 1.017 121.494 120.500 -0.039 0.000 2.193 69 R HA -0.037 4.305 4.340 0.003 0.000 0.213 69 R C 0.866 177.142 176.300 -0.040 0.000 1.055 69 R CA 1.376 57.475 56.100 -0.001 0.000 0.995 69 R CB -0.000 30.364 30.300 0.108 0.000 0.893 69 R HN 0.292 nan 8.270 nan 0.000 0.459 70 D N 0.440 120.811 120.400 -0.047 0.000 2.117 70 D HA -0.136 4.506 4.640 0.003 0.000 0.198 70 D C 1.554 177.794 176.300 -0.099 0.000 0.982 70 D CA 1.145 55.115 54.000 -0.050 0.000 0.828 70 D CB 0.046 40.821 40.800 -0.041 0.000 0.967 70 D HN 0.110 nan 8.370 nan 0.000 0.464 71 E N 0.151 120.255 120.200 -0.160 0.000 2.106 71 E HA -0.067 4.284 4.350 0.003 0.000 0.192 71 E C 2.231 178.643 176.600 -0.312 0.000 0.984 71 E CA 0.530 56.794 56.400 -0.226 0.000 0.806 71 E CB -0.245 29.288 29.700 -0.279 0.000 0.750 71 E HN 0.545 nan 8.360 nan 0.000 0.458 72 I N -1.620 118.718 120.570 -0.387 0.000 2.235 72 I HA -0.068 4.104 4.170 0.003 0.000 0.241 72 I C 2.323 178.341 176.117 -0.165 0.000 1.085 72 I CA 0.688 61.706 61.300 -0.471 0.000 1.378 72 I CB -0.418 37.167 38.000 -0.691 0.000 1.076 72 I HN -0.020 nan 8.210 nan 0.000 0.415 73 I N 0.374 120.907 120.570 -0.061 0.000 2.210 73 I HA -0.435 3.737 4.170 0.003 0.000 0.249 73 I C 1.475 177.608 176.117 0.027 0.000 1.047 73 I CA 2.095 63.412 61.300 0.028 0.000 1.323 73 I CB 0.028 38.044 38.000 0.027 0.000 1.017 73 I HN 0.650 nan 8.210 nan 0.000 0.427 74 Q N -3.530 116.260 119.800 -0.018 0.000 2.707 74 Q HA 0.362 4.703 4.340 0.003 0.000 0.408 74 Q C 0.897 176.868 176.000 -0.048 0.000 0.609 74 Q CA -0.041 55.758 55.803 -0.007 0.000 0.944 74 Q CB 0.340 29.081 28.738 0.003 0.000 1.086 74 Q HN -0.079 nan 8.270 nan 0.000 0.409 75 K N -0.116 120.261 120.400 -0.039 0.000 5.191 75 K HA -0.234 4.088 4.320 0.003 0.000 0.418 75 K C 0.255 176.820 176.600 -0.059 0.000 0.479 75 K CA 2.306 58.559 56.287 -0.058 0.000 1.786 75 K CB -2.378 nan 32.500 nan 0.000 1.038 75 K HN 0.468 nan 8.250 nan 0.000 0.609 76 I N 1.538 122.062 120.570 -0.077 0.000 2.420 76 I HA 0.350 4.522 4.170 0.003 0.000 0.282 76 I C -2.775 173.368 176.117 0.042 0.000 1.019 76 I CA -2.308 58.962 61.300 -0.050 0.000 1.130 76 I CB 2.221 40.104 38.000 -0.195 0.000 1.262 76 I HN 0.028 nan 8.210 nan 0.000 0.454 77 P HA 0.121 nan 4.420 nan 0.000 0.266 77 P C 0.815 178.200 177.300 0.142 0.000 1.215 77 P CA 0.350 63.502 63.100 0.086 0.000 0.763 77 P CB 0.658 32.392 31.700 0.056 0.000 0.806 78 G N 3.261 112.149 108.800 0.148 0.000 2.305 78 G HA2 -0.340 3.622 3.960 0.003 0.000 0.287 78 G HA3 -0.340 3.622 3.960 0.003 0.000 0.287 78 G C 0.564 175.652 174.900 0.313 0.000 1.036 78 G CA 0.204 45.448 45.100 0.240 0.000 0.887 78 G HN 0.514 nan 8.290 nan 0.000 0.505 79 F N -0.807 119.214 119.950 0.117 0.000 2.075 79 F HA 0.042 4.571 4.527 0.003 0.000 0.297 79 F C 2.362 178.204 175.800 0.071 0.000 1.113 79 F CA 2.232 60.222 58.000 -0.017 0.000 1.218 79 F CB -0.265 38.468 39.000 -0.445 0.000 0.984 79 F HN 0.322 nan 8.300 nan 0.000 0.472 80 W N 0.168 121.535 121.300 0.112 0.000 2.388 80 W HA -0.062 4.599 4.660 0.002 0.000 0.294 80 W C 2.609 179.128 176.519 0.000 0.000 1.212 80 W CA 1.045 58.399 57.345 0.015 0.000 1.271 80 W CB -0.620 28.955 29.460 0.192 0.000 1.126 80 W HN 0.132 nan 8.180 nan 0.000 0.535 81 A N 0.627 123.655 122.820 0.347 0.000 1.883 81 A HA -0.238 4.083 4.320 0.003 0.000 0.217 81 A C 1.729 179.398 177.584 0.142 0.000 1.186 81 A CA 1.885 54.058 52.037 0.227 0.000 0.624 81 A CB -0.942 18.264 19.000 0.343 0.000 0.822 81 A HN 0.308 nan 8.150 nan 0.000 0.444 82 N N -0.950 117.826 118.700 0.126 0.000 2.467 82 N HA -0.034 4.708 4.740 0.003 0.000 0.184 82 N C 1.164 176.664 175.510 -0.017 0.000 1.106 82 N CA 1.219 54.292 53.050 0.037 0.000 0.892 82 N CB 0.015 38.503 38.487 0.002 0.000 0.969 82 N HN 0.515 nan 8.380 nan 0.000 0.454 83 T N 1.297 115.821 114.554 -0.050 0.000 2.866 83 T HA 0.142 4.493 4.350 0.003 0.000 0.250 83 T C 2.212 176.947 174.700 0.059 0.000 1.033 83 T CA 0.261 62.334 62.100 -0.045 0.000 1.145 83 T CB 0.079 68.800 68.868 -0.244 0.000 0.866 83 T HN 0.046 nan 8.240 nan 0.000 0.434 84 L N 1.637 122.919 121.223 0.097 0.000 1.976 84 L HA -0.129 4.213 4.340 0.003 0.000 0.209 84 L C 2.854 179.748 176.870 0.041 0.000 1.071 84 L CA 1.743 56.606 54.840 0.039 0.000 0.746 84 L CB -0.820 41.251 42.059 0.019 0.000 0.890 84 L HN 0.320 nan 8.230 nan 0.000 0.432 85 R N 0.753 121.272 120.500 0.032 0.000 2.226 85 R HA -0.191 4.151 4.340 0.003 0.000 0.246 85 R C 1.682 178.024 176.300 0.070 0.000 1.161 85 R CA 1.346 57.464 56.100 0.030 0.000 0.997 85 R CB -0.524 29.782 30.300 0.011 0.000 0.870 85 R HN 0.358 nan 8.270 nan 0.000 0.465 86 K N 0.631 121.088 120.400 0.095 0.000 2.444 86 K HA 0.007 4.328 4.320 0.003 0.000 0.193 86 K C 0.020 176.751 176.600 0.218 0.000 1.024 86 K CA -0.095 56.274 56.287 0.136 0.000 1.077 86 K CB 0.047 32.638 32.500 0.152 0.000 0.833 86 K HN 0.278 nan 8.250 nan 0.000 0.517 87 H N 1.907 121.032 119.070 0.091 0.000 2.722 87 H HA 0.096 4.653 4.556 0.002 0.000 0.328 87 H C -2.183 173.221 175.328 0.127 0.000 1.067 87 H CA -1.820 54.291 56.048 0.105 0.000 1.447 87 H CB 1.023 30.745 29.762 -0.067 0.000 1.469 87 H HN -0.107 nan 8.280 nan 0.000 0.544 88 P HA -0.178 nan 4.420 nan 0.000 0.285 88 P C 0.646 178.052 177.300 0.176 0.000 1.613 88 P CA 1.507 64.623 63.100 0.026 0.000 1.239 88 P CB -0.037 31.601 31.700 -0.103 0.000 1.161 89 A N -1.796 121.104 122.820 0.133 0.000 2.277 89 A HA -0.214 4.108 4.320 0.003 0.000 0.220 89 A C 1.766 179.448 177.584 0.164 0.000 1.181 89 A CA 1.880 53.995 52.037 0.130 0.000 0.678 89 A CB -1.393 17.663 19.000 0.093 0.000 0.795 89 A HN 0.234 nan 8.150 nan 0.000 0.489 90 L N -2.844 118.535 121.223 0.260 0.000 2.488 90 L HA 0.168 4.509 4.340 0.003 0.000 0.186 90 L C 2.464 179.509 176.870 0.291 0.000 1.124 90 L CA 1.488 56.455 54.840 0.210 0.000 0.838 90 L CB -0.511 41.605 42.059 0.094 0.000 1.107 90 L HN 0.096 nan 8.230 nan 0.000 0.494 91 S N -0.145 115.714 115.700 0.266 0.000 2.561 91 S HA -0.029 4.442 4.470 0.003 0.000 0.225 91 S C 0.044 174.739 174.600 0.159 0.000 0.977 91 S CA 0.000 58.327 58.200 0.211 0.000 0.926 91 S CB -0.779 62.472 63.200 0.086 0.000 0.769 91 S HN 0.522 nan 8.310 nan 0.000 0.533 92 D N 1.236 121.741 120.400 0.175 0.000 2.382 92 D HA 0.052 4.694 4.640 0.003 0.000 0.240 92 D C 0.305 176.682 176.300 0.128 0.000 1.146 92 D CA -0.264 53.807 54.000 0.119 0.000 0.897 92 D CB 0.074 40.939 40.800 0.108 0.000 1.197 92 D HN 0.240 nan 8.370 nan 0.000 0.432 93 I N -0.967 119.648 120.570 0.076 0.000 7.141 93 I HA -0.232 3.939 4.170 0.003 0.000 0.126 93 I C -0.528 175.617 176.117 0.046 0.000 1.833 93 I CA 0.113 61.458 61.300 0.075 0.000 2.047 93 I CB -1.451 36.619 38.000 0.118 0.000 3.597 93 I HN 0.497 nan 8.210 nan 0.000 0.172 94 V N 1.813 121.683 119.914 -0.074 0.000 2.971 94 V HA 0.729 4.850 4.120 0.003 0.000 0.309 94 V C -2.574 173.415 176.094 -0.176 0.000 1.130 94 V CA -2.291 59.855 62.300 -0.257 0.000 0.964 94 V CB 1.897 33.460 31.823 -0.433 0.000 1.029 94 V HN 0.119 nan 8.190 nan 0.000 0.427 95 P HA 0.146 nan 4.420 nan 0.000 0.260 95 P C 0.717 177.948 177.300 -0.115 0.000 1.207 95 P CA 0.184 63.211 63.100 -0.123 0.000 0.780 95 P CB 0.483 32.109 31.700 -0.124 0.000 0.789 96 E N 2.365 122.517 120.200 -0.079 0.000 2.448 96 E HA -0.239 4.113 4.350 0.003 0.000 0.203 96 E C 0.330 176.888 176.600 -0.070 0.000 1.046 96 E CA 1.361 57.722 56.400 -0.064 0.000 0.871 96 E CB -0.919 28.760 29.700 -0.036 0.000 0.790 96 E HN 0.460 nan 8.360 nan 0.000 0.545 97 D N 1.122 121.470 120.400 -0.086 0.000 2.178 97 D HA -0.107 4.534 4.640 0.003 0.000 0.201 97 D C 1.947 178.186 176.300 -0.102 0.000 0.980 97 D CA 1.792 55.732 54.000 -0.100 0.000 0.842 97 D CB -0.244 40.480 40.800 -0.128 0.000 0.948 97 D HN 0.564 nan 8.370 nan 0.000 0.472 98 I N -2.663 117.857 120.570 -0.084 0.000 3.578 98 I HA 0.026 4.198 4.170 0.003 0.000 0.295 98 I C 1.424 177.529 176.117 -0.019 0.000 1.280 98 I CA 0.530 61.830 61.300 0.001 0.000 1.347 98 I CB 0.027 38.070 38.000 0.072 0.000 1.051 98 I HN -0.196 nan 8.210 nan 0.000 0.460 99 D N 2.410 122.760 120.400 -0.084 0.000 2.097 99 D HA -0.116 4.526 4.640 0.003 0.000 0.197 99 D C 2.273 178.424 176.300 -0.248 0.000 0.984 99 D CA 1.533 55.444 54.000 -0.148 0.000 0.826 99 D CB 0.062 40.810 40.800 -0.088 0.000 0.973 99 D HN 0.440 nan 8.370 nan 0.000 0.460 100 I N 0.764 121.267 120.570 -0.111 0.000 2.248 100 I HA -0.283 3.889 4.170 0.003 0.000 0.248 100 I C 1.991 178.089 176.117 -0.031 0.000 1.107 100 I CA 0.625 61.900 61.300 -0.042 0.000 1.373 100 I CB -0.069 37.918 38.000 -0.022 0.000 1.055 100 I HN 0.082 nan 8.210 nan 0.000 0.418 101 L N -0.310 120.895 121.223 -0.030 0.000 2.162 101 L HA -0.024 4.318 4.340 0.003 0.000 0.205 101 L C 2.115 179.109 176.870 0.206 0.000 1.086 101 L CA 1.294 56.155 54.840 0.035 0.000 0.778 101 L CB -1.925 40.111 42.059 -0.038 0.000 0.928 101 L HN 0.253 nan 8.230 nan 0.000 0.446 102 N N 0.098 118.874 118.700 0.127 0.000 2.322 102 N HA -0.195 4.547 4.740 0.003 0.000 0.189 102 N C 0.429 176.062 175.510 0.205 0.000 1.012 102 N CA 0.712 53.864 53.050 0.170 0.000 0.880 102 N CB -0.203 38.279 38.487 -0.007 0.000 0.967 102 N HN 0.414 nan 8.380 nan 0.000 0.439 103 H N 0.960 120.209 119.070 0.299 0.000 3.629 103 H HA 0.058 4.615 4.556 0.002 0.000 0.245 103 H C 0.415 175.940 175.328 0.328 0.000 1.599 103 H CA 0.001 56.212 56.048 0.271 0.000 1.557 103 H CB -1.130 28.750 29.762 0.196 0.000 1.823 103 H HN 0.258 nan 8.280 nan 0.000 0.614 104 L N -1.673 119.787 121.223 0.396 0.000 2.360 104 L HA 0.371 4.712 4.340 0.003 0.000 0.271 104 L C 0.786 177.773 176.870 0.196 0.000 1.057 104 L CA -0.745 54.196 54.840 0.169 0.000 0.803 104 L CB 1.200 42.999 42.059 -0.434 0.000 1.207 104 L HN -0.050 nan 8.230 nan 0.000 0.445 105 V N 0.469 120.453 119.914 0.116 0.000 2.535 105 V HA 0.121 4.243 4.120 0.003 0.000 0.246 105 V C 0.863 177.077 176.094 0.200 0.000 1.045 105 V CA 1.139 63.540 62.300 0.168 0.000 1.058 105 V CB -0.447 31.455 31.823 0.133 0.000 0.689 105 V HN 0.850 nan 8.190 nan 0.000 0.461 106 K N 0.315 120.782 120.400 0.111 0.000 2.581 106 K HA 0.453 4.775 4.320 0.003 0.000 0.249 106 K C -1.690 174.896 176.600 -0.023 0.000 0.966 106 K CA -0.512 55.859 56.287 0.141 0.000 0.811 106 K CB 2.019 34.583 32.500 0.107 0.000 1.223 106 K HN 0.159 nan 8.250 nan 0.000 0.438 107 L N 4.486 125.678 121.223 -0.051 0.000 2.337 107 L HA 0.451 4.793 4.340 0.003 0.000 0.269 107 L C -1.328 175.451 176.870 -0.151 0.000 1.018 107 L CA -0.369 54.181 54.840 -0.484 0.000 0.876 107 L CB 0.779 42.105 42.059 -1.222 0.000 1.236 107 L HN 0.583 nan 8.230 nan 0.000 0.436 108 D N 4.968 125.206 120.400 -0.270 0.000 2.256 108 D HA 0.313 4.955 4.640 0.003 0.000 0.240 108 D C -0.901 175.005 176.300 -0.656 0.000 1.062 108 D CA -0.254 53.598 54.000 -0.247 0.000 0.832 108 D CB 2.658 43.405 40.800 -0.090 0.000 1.135 108 D HN 0.320 nan 8.370 nan 0.000 0.484 109 L N 2.142 122.553 121.223 -1.354 0.000 2.296 109 L HA 0.363 4.704 4.340 0.003 0.000 0.286 109 L C -0.520 175.848 176.870 -0.837 0.000 1.023 109 L CA -0.283 53.826 54.840 -1.218 0.000 0.812 109 L CB 1.009 42.012 42.059 -1.759 0.000 1.223 109 L HN 0.095 nan 8.230 nan 0.000 0.421 110 K N 4.202 124.341 120.400 -0.434 0.000 2.432 110 K HA 0.241 4.563 4.320 0.003 0.000 0.226 110 K C -0.892 175.609 176.600 -0.165 0.000 1.057 110 K CA -0.626 55.513 56.287 -0.247 0.000 1.034 110 K CB 0.457 32.866 32.500 -0.152 0.000 1.561 110 K HN 0.644 nan 8.250 nan 0.000 0.492 111 D N 1.293 121.590 120.400 -0.171 0.000 2.344 111 D HA 0.029 4.671 4.640 0.003 0.000 0.244 111 D C -0.217 176.079 176.300 -0.006 0.000 1.134 111 D CA 0.111 54.074 54.000 -0.062 0.000 0.930 111 D CB 0.546 41.300 40.800 -0.077 0.000 1.175 111 D HN 0.339 nan 8.370 nan 0.000 0.437 112 N N 1.529 120.245 118.700 0.025 0.000 2.652 112 N HA -0.211 4.530 4.740 0.003 0.000 0.281 112 N C 0.825 176.340 175.510 0.007 0.000 1.084 112 N CA 0.492 53.557 53.050 0.025 0.000 0.775 112 N CB -0.493 38.013 38.487 0.031 0.000 0.923 112 N HN 0.451 nan 8.380 nan 0.000 0.558 113 M N -1.026 118.565 119.600 -0.015 0.000 2.073 113 M HA -0.031 4.450 4.480 0.003 0.000 0.259 113 M C 0.379 176.667 176.300 -0.021 0.000 1.079 113 M CA 1.396 56.677 55.300 -0.032 0.000 1.131 113 M CB -0.053 32.502 32.600 -0.075 0.000 1.316 113 M HN 0.200 nan 8.290 nan 0.000 0.415 114 D N -0.054 120.331 120.400 -0.025 0.000 2.392 114 D HA 0.305 4.947 4.640 0.003 0.000 0.246 114 D C -0.106 176.197 176.300 0.005 0.000 1.013 114 D CA -0.041 53.953 54.000 -0.010 0.000 0.993 114 D CB 0.278 41.068 40.800 -0.018 0.000 1.219 114 D HN 0.229 nan 8.370 nan 0.000 0.538 115 N N 1.046 119.754 118.700 0.014 0.000 2.174 115 N HA -0.076 4.665 4.740 0.003 0.000 0.229 115 N C 0.827 176.353 175.510 0.026 0.000 1.259 115 N CA 0.843 53.907 53.050 0.022 0.000 0.859 115 N CB -0.455 38.048 38.487 0.026 0.000 1.086 115 N HN 0.612 nan 8.380 nan 0.000 0.446 116 N N -1.842 116.876 118.700 0.030 0.000 1.387 116 N HA -0.182 4.559 4.740 0.003 0.000 0.119 116 N C 1.425 176.962 175.510 0.046 0.000 0.852 116 N CA 1.408 54.480 53.050 0.037 0.000 0.874 116 N CB -1.383 37.127 38.487 0.039 0.000 0.970 116 N HN 1.213 nan 8.380 nan 0.000 0.642 117 G N -0.558 108.281 108.800 0.066 0.000 2.688 117 G HA2 0.050 4.011 3.960 0.003 0.000 0.211 117 G HA3 0.050 4.011 3.960 0.003 0.000 0.211 117 G C 0.255 175.231 174.900 0.126 0.000 1.399 117 G CA 1.939 47.106 45.100 0.112 0.000 0.901 117 G HN 1.090 nan 8.290 nan 0.000 0.555 118 S N -0.379 115.390 115.700 0.116 0.000 3.581 118 S HA -0.179 4.292 4.470 0.003 0.000 0.354 118 S C 0.279 174.877 174.600 -0.004 0.000 1.059 118 S CA 0.906 59.107 58.200 0.002 0.000 1.060 118 S CB -2.006 61.170 63.200 -0.039 0.000 0.908 118 S HN 0.897 nan 8.310 nan 0.000 0.475 119 Y N -0.269 119.987 120.300 -0.073 0.000 2.260 119 Y HA 0.760 5.312 4.550 0.002 0.000 0.339 119 Y C 0.186 176.019 175.900 -0.112 0.000 1.317 119 Y CA -1.172 56.866 58.100 -0.104 0.000 1.514 119 Y CB 0.548 38.949 38.460 -0.098 0.000 1.382 119 Y HN 0.186 nan 8.280 nan 0.000 0.581 120 K N 1.354 121.682 120.400 -0.119 0.000 2.561 120 K HA 0.552 4.873 4.320 0.003 0.000 0.254 120 K C -2.245 174.270 176.600 -0.141 0.000 0.942 120 K CA -0.487 55.678 56.287 -0.204 0.000 0.818 120 K CB 1.400 33.789 32.500 -0.185 0.000 1.306 120 K HN 0.864 nan 8.250 nan 0.000 0.435 121 I N 3.229 123.750 120.570 -0.080 0.000 2.410 121 I HA 0.239 4.411 4.170 0.003 0.000 0.286 121 I C -0.486 175.570 176.117 -0.102 0.000 1.009 121 I CA -0.719 60.491 61.300 -0.150 0.000 1.111 121 I CB 2.202 40.176 38.000 -0.043 0.000 1.262 121 I HN 0.500 nan 8.210 nan 0.000 0.443 122 T N 5.997 120.413 114.554 -0.230 0.000 2.829 122 T HA 0.542 4.893 4.350 0.003 0.000 0.282 122 T C -0.674 173.897 174.700 -0.214 0.000 0.990 122 T CA -0.159 61.895 62.100 -0.076 0.000 1.028 122 T CB 0.703 69.536 68.868 -0.058 0.000 0.951 122 T HN 0.140 nan 8.240 nan 0.000 0.460 123 F N 2.808 122.817 119.950 0.098 0.000 2.434 123 F HA 0.500 5.030 4.527 0.003 0.000 0.355 123 F C -0.239 175.522 175.800 -0.065 0.000 1.115 123 F CA -0.929 57.056 58.000 -0.025 0.000 1.010 123 F CB 0.734 39.808 39.000 0.124 0.000 1.234 123 F HN 0.349 nan 8.300 nan 0.000 0.439 124 I N 4.514 125.091 120.570 0.013 0.000 2.304 124 I HA 0.281 4.453 4.170 0.003 0.000 0.291 124 I C -0.501 175.574 176.117 -0.071 0.000 1.018 124 I CA -0.073 61.257 61.300 0.050 0.000 1.260 124 I CB 0.266 38.307 38.000 0.069 0.000 1.390 124 I HN 0.297 nan 8.210 nan 0.000 0.475 125 F N 2.861 122.916 119.950 0.175 0.000 2.440 125 F HA 0.516 5.045 4.527 0.003 0.000 0.328 125 F C 1.442 177.323 175.800 0.134 0.000 1.070 125 F CA -0.253 57.845 58.000 0.163 0.000 1.011 125 F CB 1.565 40.642 39.000 0.129 0.000 1.226 125 F HN 0.496 nan 8.300 nan 0.000 0.491 126 G N -0.287 108.714 108.800 0.335 0.000 2.545 126 G HA2 0.115 4.076 3.960 0.003 0.000 0.212 126 G HA3 0.115 4.076 3.960 0.003 0.000 0.212 126 G C -0.083 174.929 174.900 0.187 0.000 1.144 126 G CA 0.395 45.628 45.100 0.221 0.000 0.813 126 G HN 0.375 nan 8.290 nan 0.000 0.531 127 E N -0.262 120.051 120.200 0.188 0.000 2.331 127 E HA 0.273 4.625 4.350 0.003 0.000 0.275 127 E C -0.657 175.957 176.600 0.023 0.000 0.895 127 E CA -0.742 55.718 56.400 0.100 0.000 0.753 127 E CB 1.709 31.456 29.700 0.078 0.000 1.216 127 E HN 0.149 nan 8.360 nan 0.000 0.434 128 K N 0.603 120.977 120.400 -0.044 0.000 3.127 128 K HA 0.410 4.731 4.320 0.003 0.000 0.236 128 K C 0.068 176.515 176.600 -0.255 0.000 1.271 128 K CA -0.467 55.708 56.287 -0.187 0.000 1.224 128 K CB 0.118 32.440 32.500 -0.298 0.000 1.482 128 K HN 0.319 nan 8.250 nan 0.000 0.435 129 A N 1.265 123.996 122.820 -0.149 0.000 2.411 129 A HA 0.168 4.489 4.320 0.003 0.000 0.251 129 A C 0.683 178.190 177.584 -0.128 0.000 1.317 129 A CA -0.034 51.922 52.037 -0.136 0.000 0.904 129 A CB -0.035 18.922 19.000 -0.073 0.000 0.993 129 A HN 0.478 nan 8.150 nan 0.000 0.504 130 K N -0.622 119.691 120.400 -0.144 0.000 2.726 130 K HA 0.132 4.454 4.320 0.003 0.000 0.189 130 K C -0.511 176.110 176.600 0.035 0.000 1.691 130 K CA 0.749 56.999 56.287 -0.060 0.000 1.250 130 K CB 0.618 33.078 32.500 -0.066 0.000 1.705 130 K HN 0.538 nan 8.250 nan 0.000 0.606 131 E N 0.450 120.558 120.200 -0.154 0.000 2.307 131 E HA 0.315 4.666 4.350 0.003 0.000 0.280 131 E C -1.268 175.184 176.600 -0.247 0.000 0.900 131 E CA -0.608 55.623 56.400 -0.282 0.000 0.790 131 E CB 1.035 30.361 29.700 -0.624 0.000 1.261 131 E HN -0.116 nan 8.360 nan 0.000 0.405 132 F N 2.940 122.766 119.950 -0.207 0.000 2.412 132 F HA 0.526 5.054 4.527 0.002 0.000 0.348 132 F C 0.773 176.457 175.800 -0.194 0.000 1.102 132 F CA 0.762 58.673 58.000 -0.149 0.000 1.196 132 F CB 1.569 40.507 39.000 -0.103 0.000 1.144 132 F HN 0.824 nan 8.300 nan 0.000 0.541 133 M N 2.709 122.398 119.600 0.148 0.000 4.034 133 M HA -0.064 4.418 4.480 0.003 0.000 0.157 133 M C -0.145 176.182 176.300 0.046 0.000 1.529 133 M CA -0.359 54.956 55.300 0.025 0.000 1.093 133 M CB -1.918 nan 32.600 nan 0.000 1.346 133 M HN 0.684 nan 8.290 nan 0.000 0.209 134 E N 1.294 121.570 120.200 0.127 0.000 2.107 134 E HA 0.213 4.565 4.350 0.003 0.000 0.191 134 E C -1.825 174.963 176.600 0.314 0.000 0.982 134 E CA 2.108 58.637 56.400 0.215 0.000 0.809 134 E CB 0.031 29.855 29.700 0.208 0.000 0.756 134 E HN 0.746 nan 8.360 nan 0.000 0.459 135 P HA 0.236 nan 4.420 nan 0.000 0.301 135 P C -0.945 176.506 177.300 0.253 0.000 1.338 135 P CA -0.089 63.160 63.100 0.249 0.000 0.834 135 P CB 1.198 32.994 31.700 0.161 0.000 0.967 136 L N 2.892 124.345 121.223 0.382 0.000 2.296 136 L HA 0.636 4.977 4.340 0.003 0.000 0.286 136 L C 0.576 177.817 176.870 0.618 0.000 1.023 136 L CA -0.289 54.775 54.840 0.374 0.000 0.812 136 L CB 1.822 43.942 42.059 0.102 0.000 1.223 136 L HN 0.332 nan 8.230 nan 0.000 0.421 137 T N 3.394 118.234 114.554 0.477 0.000 2.893 137 T HA 0.650 5.001 4.350 0.003 0.000 0.293 137 T C -1.231 173.599 174.700 0.217 0.000 1.027 137 T CA -0.477 61.835 62.100 0.353 0.000 0.988 137 T CB 1.675 70.645 68.868 0.170 0.000 1.043 137 T HN 0.359 nan 8.240 nan 0.000 0.461 138 L N 5.017 126.279 121.223 0.066 0.000 2.388 138 L HA 0.548 4.890 4.340 0.003 0.000 0.267 138 L C -0.763 175.985 176.870 -0.204 0.000 0.995 138 L CA -0.569 54.167 54.840 -0.173 0.000 0.864 138 L CB 1.728 43.472 42.059 -0.525 0.000 1.216 138 L HN 0.617 nan 8.230 nan 0.000 0.430 139 V N 4.201 124.026 119.914 -0.148 0.000 2.356 139 V HA 0.287 4.409 4.120 0.003 0.000 0.258 139 V C 0.554 176.556 176.094 -0.154 0.000 1.065 139 V CA -0.650 61.551 62.300 -0.165 0.000 0.935 139 V CB 0.656 32.449 31.823 -0.051 0.000 1.061 139 V HN 0.451 nan 8.190 nan 0.000 0.484 140 K N 3.692 123.851 120.400 -0.402 0.000 2.180 140 K HA 0.211 4.532 4.320 0.003 0.000 0.250 140 K C 0.903 177.399 176.600 -0.174 0.000 1.135 140 K CA -0.166 55.892 56.287 -0.381 0.000 1.037 140 K CB 0.108 32.053 32.500 -0.925 0.000 1.624 140 K HN 0.680 nan 8.250 nan 0.000 0.382 141 H N 0.508 119.474 119.070 -0.173 0.000 2.319 141 H HA -0.163 4.395 4.556 0.003 0.000 0.299 141 H C 1.316 176.612 175.328 -0.052 0.000 1.092 141 H CA 1.621 57.612 56.048 -0.095 0.000 1.302 141 H CB -0.379 29.338 29.762 -0.074 0.000 1.373 141 H HN 0.460 nan 8.280 nan 0.000 0.497 151 V N 0.580 120.477 119.914 -0.027 0.000 3.430 151 V HA 0.843 4.965 4.120 0.003 0.000 0.211 151 V C 1.481 177.508 176.094 -0.111 0.000 1.173 151 V CA 1.036 63.285 62.300 -0.085 0.000 1.310 151 V CB 0.132 31.867 31.823 -0.146 0.000 1.361 151 V HN 2.449 nan 8.190 nan 0.000 0.512 152 V N 0.994 120.843 119.914 -0.109 0.000 3.207 152 V HA -0.024 4.098 4.120 0.003 0.000 0.463 152 V C -0.517 175.488 176.094 -0.148 0.000 0.682 152 V CA 0.259 62.472 62.300 -0.145 0.000 2.002 152 V CB -1.287 nan 31.823 nan 0.000 2.468 152 V HN 0.540 nan 8.190 nan 0.000 0.496 153 E N 4.921 125.045 120.200 -0.127 0.000 2.580 153 E HA 0.510 4.862 4.350 0.003 0.000 0.248 153 E C -0.590 175.959 176.600 -0.085 0.000 1.018 153 E CA -0.088 56.258 56.400 -0.090 0.000 0.775 153 E CB 2.101 31.788 29.700 -0.022 0.000 1.378 153 E HN 1.397 nan 8.360 nan 0.000 0.401 154 C N 2.189 121.436 119.300 -0.087 0.000 2.405 154 C HA 0.436 4.897 4.460 0.003 0.000 0.365 154 C C 0.997 176.010 174.990 0.039 0.000 1.233 154 C CA -0.066 58.934 59.018 -0.031 0.000 2.230 154 C CB 0.905 28.619 27.740 -0.044 0.000 2.443 154 C HN 0.730 nan 8.230 nan 0.000 0.556 155 T N 5.349 119.973 114.554 0.117 0.000 2.779 155 T HA 0.238 4.590 4.350 0.003 0.000 0.296 155 T C 0.368 175.084 174.700 0.028 0.000 0.938 155 T CA -0.312 61.834 62.100 0.076 0.000 1.119 155 T CB -0.076 68.856 68.868 0.106 0.000 0.891 155 T HN 0.737 nan 8.240 nan 0.000 0.526 156 R N 4.740 125.232 120.500 -0.014 0.000 2.446 156 R HA 0.180 4.522 4.340 0.003 0.000 0.314 156 R C 0.206 176.433 176.300 -0.122 0.000 1.003 156 R CA -0.105 55.965 56.100 -0.051 0.000 1.018 156 R CB -0.647 29.625 30.300 -0.046 0.000 0.945 156 R HN 0.732 nan 8.270 nan 0.000 0.419 157 I N 2.115 122.561 120.570 -0.207 0.000 2.359 157 I HA 0.234 4.405 4.170 0.003 0.000 0.294 157 I C -0.139 175.668 176.117 -0.517 0.000 0.987 157 I CA -0.586 60.453 61.300 -0.436 0.000 1.225 157 I CB 0.983 38.573 38.000 -0.683 0.000 1.366 157 I HN 0.363 nan 8.210 nan 0.000 0.466 158 K N 7.480 127.590 120.400 -0.483 0.000 2.274 158 K HA 0.332 4.654 4.320 0.003 0.000 0.262 158 K C -1.859 174.514 176.600 -0.379 0.000 0.961 158 K CA -0.578 55.516 56.287 -0.321 0.000 0.833 158 K CB 0.898 33.331 32.500 -0.112 0.000 1.102 158 K HN 0.603 nan 8.250 nan 0.000 0.436 159 W N 3.898 125.140 121.300 -0.096 0.000 2.438 159 W HA 0.332 4.993 4.660 0.003 0.000 0.324 159 W C 0.384 176.832 176.519 -0.117 0.000 1.119 159 W CA -1.025 56.235 57.345 -0.142 0.000 1.221 159 W CB 0.956 30.326 29.460 -0.150 0.000 1.253 159 W HN 0.235 nan 8.180 nan 0.000 0.555 160 K N 1.374 121.860 120.400 0.142 0.000 2.138 160 K HA 0.043 4.365 4.320 0.003 0.000 0.251 160 K C -0.118 176.494 176.600 0.019 0.000 1.015 160 K CA -0.668 55.631 56.287 0.020 0.000 0.917 160 K CB 0.628 33.089 32.500 -0.064 0.000 1.021 160 K HN 0.436 nan 8.250 nan 0.000 0.485 161 E N 0.680 120.878 120.200 -0.005 0.000 2.672 161 E HA -0.040 4.312 4.350 0.003 0.000 0.234 161 E C 0.451 177.029 176.600 -0.037 0.000 1.162 161 E CA 1.173 57.565 56.400 -0.013 0.000 0.952 161 E CB -1.131 28.560 29.700 -0.015 0.000 0.987 161 E HN 0.710 nan 8.360 nan 0.000 0.507 162 G N 4.602 113.373 108.800 -0.049 0.000 2.198 162 G HA2 -0.287 3.675 3.960 0.003 0.000 0.257 162 G HA3 -0.287 3.675 3.960 0.003 0.000 0.257 162 G C 0.718 175.545 174.900 -0.122 0.000 1.042 162 G CA 0.400 45.450 45.100 -0.083 0.000 0.791 162 G HN 0.466 nan 8.290 nan 0.000 0.502 163 K N -0.146 120.166 120.400 -0.147 0.000 2.391 163 K HA 0.117 4.439 4.320 0.003 0.000 0.197 163 K C 0.913 177.255 176.600 -0.428 0.000 1.087 163 K CA -0.086 56.079 56.287 -0.203 0.000 1.012 163 K CB 0.051 32.481 32.500 -0.118 0.000 0.925 163 K HN 0.643 nan 8.250 nan 0.000 0.547 164 N N 3.766 122.133 118.700 -0.556 0.000 2.411 164 N HA -0.005 4.737 4.740 0.003 0.000 0.265 164 N C -2.226 172.814 175.510 -0.783 0.000 1.266 164 N CA -0.788 51.572 53.050 -1.150 0.000 0.889 164 N CB 0.717 38.643 38.487 -0.935 0.000 1.069 164 N HN -0.080 nan 8.380 nan 0.000 0.476 165 P HA 0.167 nan 4.420 nan 0.000 0.271 165 P C -0.848 176.273 177.300 -0.297 0.000 1.216 165 P CA 0.054 62.887 63.100 -0.445 0.000 0.771 165 P CB 0.357 31.837 31.700 -0.366 0.000 0.864 166 I N -1.908 118.551 120.570 -0.186 0.000 2.119 166 I HA 0.614 4.785 4.170 0.003 0.000 0.317 166 I C -1.786 174.282 176.117 -0.082 0.000 2.534 166 I CA -1.147 60.093 61.300 -0.101 0.000 0.960 166 I CB -0.048 37.898 38.000 -0.090 0.000 1.954 166 I HN 0.615 nan 8.210 nan 0.000 0.651 183 W N 1.641 122.950 121.300 0.016 0.000 3.032 183 W HA 0.677 5.339 4.660 0.002 0.000 0.335 183 W C -0.978 175.560 176.519 0.031 0.000 1.154 183 W CA -0.943 56.417 57.345 0.026 0.000 1.204 183 W CB 0.725 30.207 29.460 0.036 0.000 1.416 183 W HN -0.087 nan 8.180 nan 0.000 0.521 184 S N 2.894 118.446 115.700 -0.246 0.000 2.578 184 S HA 0.668 5.139 4.470 0.003 0.000 0.301 184 S C 0.284 174.641 174.600 -0.405 0.000 1.091 184 S CA -0.714 57.221 58.200 -0.443 0.000 1.032 184 S CB 1.563 64.671 63.200 -0.154 0.000 1.064 184 S HN 0.450 nan 8.310 nan 0.000 0.508 185 I N 0.902 121.168 120.570 -0.506 0.000 2.916 185 I HA 0.128 4.300 4.170 0.003 0.000 0.190 185 I C 0.919 177.131 176.117 0.158 0.000 1.359 185 I CA 0.014 61.164 61.300 -0.250 0.000 0.727 185 I CB -0.384 37.357 38.000 -0.432 0.000 1.767 185 I HN 0.874 nan 8.210 nan 0.000 1.029 186 F N -0.974 119.187 119.950 0.352 0.000 2.666 186 F HA -0.280 4.249 4.527 0.003 0.000 0.458 186 F C 1.650 177.727 175.800 0.462 0.000 0.561 186 F CA 1.385 59.641 58.000 0.426 0.000 1.129 186 F CB -1.416 37.714 39.000 0.217 0.000 1.751 186 F HN 0.497 nan 8.300 nan 0.000 0.275 187 E N -1.511 119.023 120.200 0.556 0.000 2.385 187 E HA -0.148 4.204 4.350 0.003 0.000 0.194 187 E C 1.652 178.519 176.600 0.444 0.000 1.013 187 E CA 0.698 57.365 56.400 0.445 0.000 0.866 187 E CB -0.230 29.730 29.700 0.433 0.000 0.832 187 E HN 0.628 nan 8.360 nan 0.000 0.500 188 W N 0.279 121.776 121.300 0.329 0.000 2.519 188 W HA -0.051 4.610 4.660 0.003 0.000 0.266 188 W C 0.223 176.777 176.519 0.059 0.000 1.253 188 W CA 0.621 58.067 57.345 0.168 0.000 1.274 188 W CB -0.016 29.505 29.460 0.101 0.000 1.114 188 W HN -0.129 nan 8.180 nan 0.000 0.596 189 F N 1.678 121.702 119.950 0.124 0.000 2.783 189 F HA 0.215 4.743 4.527 0.003 0.000 0.338 189 F C 0.144 175.910 175.800 -0.057 0.000 1.178 189 F CA 0.544 58.525 58.000 -0.032 0.000 1.343 189 F CB -0.477 38.611 39.000 0.147 0.000 1.496 189 F HN -0.434 nan 8.300 nan 0.000 0.583 190 T N -1.167 113.347 114.554 -0.066 0.000 2.916 190 T HA 0.168 4.519 4.350 0.003 0.000 0.305 190 T C 0.317 174.934 174.700 -0.139 0.000 1.119 190 T CA -0.892 61.186 62.100 -0.037 0.000 1.008 190 T CB 1.554 70.441 68.868 0.031 0.000 1.129 190 T HN 0.146 nan 8.240 nan 0.000 0.480 191 T N 0.551 115.042 114.554 -0.105 0.000 4.320 191 T HA 0.306 4.657 4.350 0.003 0.000 0.221 191 T C -0.283 174.366 174.700 -0.086 0.000 0.896 191 T CA -0.220 61.808 62.100 -0.121 0.000 0.928 191 T CB -0.440 68.369 68.868 -0.099 0.000 1.369 191 T HN 0.385 nan 8.240 nan 0.000 0.836 192 D N 1.375 121.725 120.400 -0.083 0.000 3.625 192 D HA 0.334 4.976 4.640 0.003 0.000 0.181 192 D C 0.238 176.516 176.300 -0.036 0.000 1.109 192 D CA -0.511 53.462 54.000 -0.045 0.000 1.379 192 D CB 0.332 41.122 40.800 -0.018 0.000 1.015 192 D HN 0.471 nan 8.370 nan 0.000 0.231 193 E N 0.395 120.587 120.200 -0.013 0.000 2.622 193 E HA 0.102 4.454 4.350 0.003 0.000 0.257 193 E C -0.901 175.706 176.600 0.011 0.000 1.058 193 E CA -0.186 56.217 56.400 0.005 0.000 0.976 193 E CB -0.295 29.407 29.700 0.002 0.000 1.096 193 E HN 0.034 nan 8.360 nan 0.000 0.414 194 L N 1.391 122.629 121.223 0.025 0.000 2.739 194 L HA -0.236 4.106 4.340 0.003 0.000 0.339 194 L C 1.745 178.598 176.870 -0.028 0.000 1.286 194 L CA 1.321 56.171 54.840 0.016 0.000 0.838 194 L CB -0.067 42.022 42.059 0.050 0.000 1.052 194 L HN 0.511 nan 8.230 nan 0.000 0.570 195 Q N 0.606 120.377 119.800 -0.049 0.000 1.742 195 Q HA 0.005 4.347 4.340 0.003 0.000 0.336 195 Q C -0.226 175.693 176.000 -0.134 0.000 0.966 195 Q CA 1.432 57.191 55.803 -0.074 0.000 0.893 195 Q CB -0.025 28.678 28.738 -0.059 0.000 0.927 195 Q HN 0.729 nan 8.270 nan 0.000 0.417 196 D N 0.451 120.729 120.400 -0.203 0.000 2.255 196 D HA 0.184 4.826 4.640 0.003 0.000 0.249 196 D C -0.518 175.467 176.300 -0.525 0.000 1.078 196 D CA -0.232 53.596 54.000 -0.286 0.000 0.896 196 D CB 0.778 41.428 40.800 -0.250 0.000 1.194 196 D HN 0.033 nan 8.370 nan 0.000 0.429 197 K N -0.270 119.883 120.400 -0.412 0.000 3.010 197 K HA -0.165 4.156 4.320 0.003 0.000 0.255 197 K C -2.255 173.976 176.600 -0.616 0.000 0.929 197 K CA 0.530 56.547 56.287 -0.449 0.000 0.687 197 K CB -1.450 30.785 32.500 -0.443 0.000 1.304 197 K HN 0.422 nan 8.250 nan 0.000 0.479 198 P HA 0.155 nan 4.420 nan 0.000 0.341 198 P C -0.465 176.825 177.300 -0.016 0.000 1.332 198 P CA -0.124 62.843 63.100 -0.222 0.000 0.769 198 P CB 0.441 32.090 31.700 -0.084 0.000 1.726 199 D N -1.792 118.744 120.400 0.227 0.000 2.803 199 D HA -0.106 4.536 4.640 0.003 0.000 0.233 199 D C 0.900 177.122 176.300 -0.130 0.000 1.182 199 D CA 0.203 54.388 54.000 0.308 0.000 0.726 199 D CB -1.335 39.584 40.800 0.198 0.000 0.987 199 D HN -0.042 nan 8.370 nan 0.000 0.412 200 V N 0.922 120.419 119.914 -0.695 0.000 2.794 200 V HA -0.200 3.921 4.120 0.003 0.000 0.260 200 V C 2.611 178.196 176.094 -0.847 0.000 1.103 200 V CA 2.182 63.982 62.300 -0.833 0.000 1.125 200 V CB -0.451 30.722 31.823 -1.083 0.000 0.702 200 V HN 0.596 nan 8.190 nan 0.000 0.494 201 G N 0.895 109.246 108.800 -0.749 0.000 2.402 201 G HA2 -0.244 3.717 3.960 0.003 0.000 0.216 201 G HA3 -0.244 3.717 3.960 0.003 0.000 0.216 201 G C 1.393 176.135 174.900 -0.263 0.000 1.162 201 G CA 0.902 45.895 45.100 -0.179 0.000 0.777 201 G HN 0.727 nan 8.290 nan 0.000 0.539 202 E N 0.710 120.805 120.200 -0.175 0.000 2.012 202 E HA -0.146 4.206 4.350 0.003 0.000 0.197 202 E C 2.429 178.923 176.600 -0.177 0.000 1.007 202 E CA 1.050 57.343 56.400 -0.179 0.000 0.816 202 E CB -0.746 28.900 29.700 -0.089 0.000 0.762 202 E HN 0.383 nan 8.360 nan 0.000 0.451 203 L N 0.818 121.924 121.223 -0.196 0.000 1.991 203 L HA -0.271 4.070 4.340 0.003 0.000 0.221 203 L C 2.890 179.680 176.870 -0.134 0.000 1.079 203 L CA 1.655 56.368 54.840 -0.211 0.000 0.778 203 L CB -0.852 40.926 42.059 -0.468 0.000 0.893 203 L HN 0.222 nan 8.230 nan 0.000 0.437 204 I N -0.045 120.410 120.570 -0.193 0.000 2.052 204 I HA -0.365 3.807 4.170 0.003 0.000 0.235 204 I C 2.929 179.063 176.117 0.027 0.000 1.046 204 I CA 2.096 63.345 61.300 -0.084 0.000 1.308 204 I CB -0.539 37.353 38.000 -0.180 0.000 1.031 204 I HN 0.367 nan 8.210 nan 0.000 0.395 205 R N 1.309 121.750 120.500 -0.099 0.000 2.127 205 R HA -0.168 4.174 4.340 0.003 0.000 0.238 205 R C 2.099 178.412 176.300 0.022 0.000 1.134 205 R CA 1.573 57.630 56.100 -0.071 0.000 0.975 205 R CB -0.500 29.640 30.300 -0.267 0.000 0.865 205 R HN 0.362 nan 8.270 nan 0.000 0.447 206 R N -0.240 120.260 120.500 -0.000 0.000 2.265 206 R HA 0.120 4.462 4.340 0.003 0.000 0.194 206 R C 0.914 177.292 176.300 0.129 0.000 0.931 206 R CA 0.895 57.022 56.100 0.044 0.000 1.032 206 R CB 0.482 30.784 30.300 0.005 0.000 0.980 206 R HN 0.421 nan 8.270 nan 0.000 0.497 207 E N -1.394 118.917 120.200 0.185 0.000 2.614 207 E HA 0.148 4.500 4.350 0.003 0.000 0.201 207 E C 1.169 178.016 176.600 0.411 0.000 0.889 207 E CA 0.010 56.593 56.400 0.306 0.000 1.564 207 E CB 0.589 30.521 29.700 0.386 0.000 1.623 207 E HN 0.043 nan 8.360 nan 0.000 0.898 208 I N 0.609 121.343 120.570 0.272 0.000 3.025 208 I HA -0.055 4.117 4.170 0.003 0.000 0.236 208 I C 2.214 178.561 176.117 0.383 0.000 1.063 208 I CA 0.072 61.523 61.300 0.251 0.000 1.476 208 I CB -0.382 37.618 38.000 0.001 0.000 1.331 208 I HN 0.246 nan 8.210 nan 0.000 0.457 209 W N 2.522 123.928 121.300 0.177 0.000 2.320 209 W HA -0.500 4.161 4.660 0.002 0.000 0.355 209 W C 2.639 179.313 176.519 0.258 0.000 1.505 209 W CA 2.772 60.225 57.345 0.180 0.000 1.414 209 W CB -1.046 28.427 29.460 0.022 0.000 1.041 209 W HN 0.395 nan 8.180 nan 0.000 0.473 210 H N 0.598 119.732 119.070 0.106 0.000 2.266 210 H HA -0.263 4.294 4.556 0.002 0.000 0.286 210 H C 1.013 176.359 175.328 0.029 0.000 1.102 210 H CA 2.546 58.643 56.048 0.082 0.000 1.182 210 H CB -0.736 29.140 29.762 0.191 0.000 1.345 210 H HN 0.038 nan 8.280 nan 0.000 0.485 211 N N -1.034 117.631 118.700 -0.058 0.000 2.841 211 N HA 0.166 4.908 4.740 0.003 0.000 0.257 211 N C -1.945 173.639 175.510 0.123 0.000 1.396 211 N CA -0.731 52.252 53.050 -0.111 0.000 0.823 211 N CB 1.321 39.734 38.487 -0.124 0.000 1.162 211 N HN 0.422 nan 8.380 nan 0.000 0.503 212 P HA -0.076 nan 4.420 nan 0.000 0.221 212 P C 1.650 179.165 177.300 0.360 0.000 1.145 212 P CA 0.744 64.019 63.100 0.292 0.000 0.795 212 P CB 0.112 31.931 31.700 0.198 0.000 0.775 213 L N -0.337 121.007 121.223 0.201 0.000 2.093 213 L HA -0.102 4.239 4.340 0.003 0.000 0.208 213 L C 2.679 179.653 176.870 0.174 0.000 1.085 213 L CA 2.127 57.088 54.840 0.202 0.000 0.755 213 L CB -0.364 41.719 42.059 0.041 0.000 0.904 213 L HN 0.213 nan 8.230 nan 0.000 0.435 214 S N -1.862 113.887 115.700 0.081 0.000 2.641 214 S HA -0.135 4.337 4.470 0.003 0.000 0.239 214 S C 1.118 175.585 174.600 -0.221 0.000 0.972 214 S CA 0.501 58.658 58.200 -0.070 0.000 0.954 214 S CB -0.382 62.732 63.200 -0.142 0.000 0.767 214 S HN 0.473 nan 8.310 nan 0.000 0.539 215 Y N -1.366 118.987 120.300 0.088 0.000 2.609 215 Y HA 0.272 4.824 4.550 0.002 0.000 0.281 215 Y C 2.035 177.962 175.900 0.046 0.000 1.132 215 Y CA -0.476 57.660 58.100 0.060 0.000 1.264 215 Y CB -0.604 37.906 38.460 0.083 0.000 1.325 215 Y HN 0.233 nan 8.280 nan 0.000 0.514 216 Y N 1.177 121.519 120.300 0.070 0.000 2.151 216 Y HA -0.169 4.383 4.550 0.003 0.000 0.284 216 Y C 0.549 176.455 175.900 0.010 0.000 1.166 216 Y CA 1.264 59.348 58.100 -0.028 0.000 1.163 216 Y CB -0.371 38.115 38.460 0.043 0.000 0.974 216 Y HN -0.136 nan 8.280 nan 0.000 0.511 217 L N 0.000 121.290 121.223 0.111 0.000 2.949 217 L HA 0.000 4.342 4.340 0.003 0.000 0.249 217 L CA 0.000 54.849 54.840 0.014 0.000 0.813 217 L CB 0.000 42.097 42.059 0.063 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502