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 1y14_1_A DATA FIRST_RESID 46 DATA SEQUENCE ELIALNLSEA RLVIKEALVE RRRAFKRSQX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXTREKELES IDVLLEQTTG GNNKDLKNTM DATA SEQUENCE QYLTNFSRFR DQETVGAVIQ LLKSTGLHPF EVAQLGSLAC DTADEAKTLI DATA SEQUENCE PSLNNKISDD ELERILKELS NLETLY 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.634 176.600 0.057 0.000 1.382 46 E CA 0.000 56.423 56.400 0.039 0.000 0.976 46 E CB 0.000 29.711 29.700 0.019 0.000 0.812 47 L N 2.820 124.094 121.223 0.085 0.000 2.401 47 L HA 0.605 4.945 4.340 0.001 0.000 0.266 47 L C -0.504 176.438 176.870 0.119 0.000 0.991 47 L CA -0.933 53.976 54.840 0.115 0.000 0.818 47 L CB 1.990 44.158 42.059 0.181 0.000 1.321 47 L HN 0.475 nan 8.230 nan 0.000 0.413 48 I N 2.346 122.976 120.570 0.101 0.000 2.354 48 I HA 0.437 4.608 4.170 0.001 0.000 0.286 48 I C 0.231 176.419 176.117 0.118 0.000 1.007 48 I CA -0.433 60.920 61.300 0.089 0.000 1.167 48 I CB 1.837 39.867 38.000 0.051 0.000 1.320 48 I HN 0.621 nan 8.210 nan 0.000 0.458 49 A N 8.076 130.998 122.820 0.169 0.000 2.363 49 A HA 0.785 5.105 4.320 0.001 0.000 0.270 49 A C -0.515 177.140 177.584 0.118 0.000 1.121 49 A CA -0.215 51.928 52.037 0.177 0.000 0.800 49 A CB 0.481 19.676 19.000 0.324 0.000 1.052 49 A HN 0.713 nan 8.150 nan 0.000 0.493 50 L N 2.074 123.353 121.223 0.093 0.000 2.354 50 L HA 0.396 4.737 4.340 0.001 0.000 0.269 50 L C 0.060 176.982 176.870 0.087 0.000 1.005 50 L CA -1.101 53.787 54.840 0.081 0.000 0.819 50 L CB 1.949 44.048 42.059 0.067 0.000 1.311 50 L HN 0.915 nan 8.230 nan 0.000 0.423 51 N N 1.302 120.059 118.700 0.095 0.000 2.408 51 N HA 0.192 4.932 4.740 0.001 0.000 0.260 51 N C 0.614 176.186 175.510 0.103 0.000 1.242 51 N CA -0.666 52.449 53.050 0.109 0.000 0.959 51 N CB 0.576 39.147 38.487 0.139 0.000 1.201 51 N HN 0.376 nan 8.380 nan 0.000 0.511 52 L N 0.116 121.397 121.223 0.097 0.000 2.013 52 L HA -0.156 4.184 4.340 0.001 0.000 0.212 52 L C 2.210 179.123 176.870 0.072 0.000 1.073 52 L CA 1.718 56.603 54.840 0.075 0.000 0.753 52 L CB -1.565 40.510 42.059 0.027 0.000 0.890 52 L HN 0.729 nan 8.230 nan 0.000 0.432 53 S N -0.813 114.946 115.700 0.099 0.000 2.383 53 S HA -0.193 4.277 4.470 0.001 0.000 0.229 53 S C 1.777 176.439 174.600 0.104 0.000 1.030 53 S CA 1.295 59.565 58.200 0.116 0.000 1.002 53 S CB -0.238 63.108 63.200 0.243 0.000 0.829 53 S HN 0.553 nan 8.310 nan 0.000 0.467 54 E N 1.328 121.588 120.200 0.101 0.000 2.107 54 E HA 0.038 4.388 4.350 0.001 0.000 0.191 54 E C 2.354 178.991 176.600 0.062 0.000 0.982 54 E CA 0.787 57.231 56.400 0.073 0.000 0.809 54 E CB -0.234 29.505 29.700 0.064 0.000 0.756 54 E HN 0.505 nan 8.360 nan 0.000 0.459 55 A N 1.926 124.786 122.820 0.066 0.000 1.902 55 A HA -0.210 4.110 4.320 0.001 0.000 0.217 55 A C 2.141 179.758 177.584 0.056 0.000 1.181 55 A CA 1.517 53.590 52.037 0.060 0.000 0.623 55 A CB -0.463 18.579 19.000 0.070 0.000 0.818 55 A HN 0.097 nan 8.150 nan 0.000 0.443 56 R N -0.176 120.359 120.500 0.059 0.000 2.080 56 R HA -0.102 4.238 4.340 0.001 0.000 0.236 56 R C 1.982 178.310 176.300 0.047 0.000 1.137 56 R CA 1.813 57.944 56.100 0.052 0.000 0.943 56 R CB -0.458 29.869 30.300 0.046 0.000 0.846 56 R HN 0.507 nan 8.270 nan 0.000 0.431 57 L N 0.407 121.660 121.223 0.049 0.000 2.046 57 L HA -0.146 4.194 4.340 0.001 0.000 0.208 57 L C 2.516 179.406 176.870 0.033 0.000 1.077 57 L CA 0.911 55.776 54.840 0.043 0.000 0.747 57 L CB -0.368 41.719 42.059 0.046 0.000 0.896 57 L HN 0.118 nan 8.230 nan 0.000 0.432 58 V N 0.183 120.117 119.914 0.034 0.000 2.407 58 V HA -0.283 3.837 4.120 0.001 0.000 0.248 58 V C 2.280 178.387 176.094 0.020 0.000 1.055 58 V CA 1.734 64.049 62.300 0.025 0.000 1.049 58 V CB -0.249 31.591 31.823 0.028 0.000 0.662 58 V HN 0.324 nan 8.190 nan 0.000 0.455 59 I N -0.817 119.769 120.570 0.026 0.000 2.233 59 I HA -0.184 3.986 4.170 0.001 0.000 0.243 59 I C 2.574 178.701 176.117 0.017 0.000 1.093 59 I CA 1.393 62.707 61.300 0.023 0.000 1.380 59 I CB -0.375 37.645 38.000 0.033 0.000 1.067 59 I HN 0.201 nan 8.210 nan 0.000 0.413 60 K N 0.586 120.999 120.400 0.022 0.000 2.032 60 K HA -0.264 4.057 4.320 0.001 0.000 0.209 60 K C 2.101 178.705 176.600 0.007 0.000 1.048 60 K CA 1.733 58.031 56.287 0.018 0.000 0.927 60 K CB -0.193 32.322 32.500 0.025 0.000 0.712 60 K HN 0.309 nan 8.250 nan 0.000 0.441 61 E N 0.508 120.712 120.200 0.007 0.000 2.058 61 E HA -0.226 4.124 4.350 0.001 0.000 0.194 61 E C 1.883 178.473 176.600 -0.016 0.000 0.997 61 E CA 1.224 57.623 56.400 -0.002 0.000 0.801 61 E CB -0.060 29.641 29.700 0.003 0.000 0.746 61 E HN 0.313 nan 8.360 nan 0.000 0.450 62 A N 1.188 123.999 122.820 -0.016 0.000 1.902 62 A HA -0.144 4.176 4.320 0.001 0.000 0.217 62 A C 2.259 179.811 177.584 -0.053 0.000 1.181 62 A CA 1.261 53.279 52.037 -0.032 0.000 0.623 62 A CB -0.629 18.359 19.000 -0.020 0.000 0.818 62 A HN 0.324 nan 8.150 nan 0.000 0.443 63 L N -0.701 120.500 121.223 -0.036 0.000 2.156 63 L HA -0.108 4.232 4.340 0.001 0.000 0.208 63 L C 2.481 179.318 176.870 -0.055 0.000 1.095 63 L CA 0.682 55.495 54.840 -0.045 0.000 0.770 63 L CB -0.537 41.516 42.059 -0.010 0.000 0.914 63 L HN 0.233 nan 8.230 nan 0.000 0.439 64 V N 0.174 120.066 119.914 -0.036 0.000 2.295 64 V HA -0.298 3.822 4.120 0.001 0.000 0.246 64 V C 2.518 178.578 176.094 -0.056 0.000 1.049 64 V CA 2.027 64.308 62.300 -0.031 0.000 1.024 64 V CB -0.391 31.423 31.823 -0.015 0.000 0.648 64 V HN 0.514 nan 8.190 nan 0.000 0.447 65 E N 0.094 120.253 120.200 -0.068 0.000 2.110 65 E HA -0.272 4.079 4.350 0.001 0.000 0.193 65 E C 2.442 178.948 176.600 -0.158 0.000 0.988 65 E CA 1.341 57.689 56.400 -0.086 0.000 0.804 65 E CB -0.076 29.581 29.700 -0.073 0.000 0.745 65 E HN 0.475 nan 8.360 nan 0.000 0.458 66 R N 0.539 120.905 120.500 -0.224 0.000 2.073 66 R HA -0.097 4.244 4.340 0.001 0.000 0.229 66 R C 2.617 178.603 176.300 -0.523 0.000 1.120 66 R CA 1.187 57.004 56.100 -0.471 0.000 0.967 66 R CB -0.171 29.845 30.300 -0.472 0.000 0.862 66 R HN 0.053 nan 8.270 nan 0.000 0.436 67 R N 0.496 120.865 120.500 -0.218 0.000 2.091 67 R HA -0.161 4.180 4.340 0.001 0.000 0.238 67 R C 2.160 178.456 176.300 -0.006 0.000 1.136 67 R CA 1.727 57.802 56.100 -0.042 0.000 0.959 67 R CB -0.073 30.229 30.300 0.005 0.000 0.856 67 R HN 0.218 nan 8.270 nan 0.000 0.437 68 R N -0.220 120.251 120.500 -0.048 0.000 2.062 68 R HA -0.041 4.300 4.340 0.001 0.000 0.231 68 R C 2.404 178.702 176.300 -0.003 0.000 1.136 68 R CA 1.362 57.454 56.100 -0.013 0.000 0.948 68 R CB -0.440 29.845 30.300 -0.024 0.000 0.845 68 R HN 0.258 nan 8.270 nan 0.000 0.430 69 A N 0.787 123.563 122.820 -0.074 0.000 1.986 69 A HA -0.193 4.127 4.320 0.001 0.000 0.220 69 A C 1.795 179.452 177.584 0.121 0.000 1.171 69 A CA 1.445 53.457 52.037 -0.041 0.000 0.640 69 A CB -0.530 18.379 19.000 -0.153 0.000 0.811 69 A HN 0.191 nan 8.150 nan 0.000 0.451 70 F N -0.289 119.664 119.950 0.006 0.000 2.149 70 F HA 0.056 4.583 4.527 0.000 0.000 0.294 70 F C 2.179 177.982 175.800 0.005 0.000 1.095 70 F CA 1.107 59.110 58.000 0.006 0.000 1.276 70 F CB -0.818 38.185 39.000 0.006 0.000 1.023 70 F HN 0.152 nan 8.300 nan 0.000 0.480 71 K N -0.163 120.359 120.400 0.204 0.000 2.280 71 K HA -0.107 4.213 4.320 0.001 0.000 0.202 71 K C 1.705 178.352 176.600 0.079 0.000 1.047 71 K CA 0.728 57.081 56.287 0.110 0.000 0.942 71 K CB 0.130 32.677 32.500 0.078 0.000 0.739 71 K HN 0.214 nan 8.250 nan 0.000 0.457 72 R N 0.330 120.879 120.500 0.082 0.000 1.121 72 R HA 0.068 4.408 4.340 0.001 0.000 0.083 72 R C 0.763 177.101 176.300 0.062 0.000 1.153 72 R CA -0.046 56.088 56.100 0.057 0.000 2.054 72 R CB -0.671 29.656 30.300 0.044 0.000 0.854 72 R HN -0.123 nan 8.270 nan 0.000 0.703 73 S N 1.541 117.278 115.700 0.062 0.000 3.452 73 S HA -0.108 4.363 4.470 0.001 0.000 0.410 73 S C -0.427 174.212 174.600 0.064 0.000 1.076 73 S CA 0.377 58.611 58.200 0.058 0.000 1.538 73 S CB -0.437 62.800 63.200 0.061 0.000 1.006 73 S HN 0.195 nan 8.310 nan 0.000 0.576 119 R N 1.710 122.243 120.500 0.055 0.000 2.096 119 R HA -0.100 4.241 4.340 0.001 0.000 0.229 119 R C 2.391 178.697 176.300 0.010 0.000 1.134 119 R CA 2.389 58.498 56.100 0.016 0.000 0.917 119 R CB -0.058 30.229 30.300 -0.022 0.000 0.832 119 R HN 0.771 nan 8.270 nan 0.000 0.430 120 E N 0.739 120.942 120.200 0.005 0.000 2.150 120 E HA -0.206 4.145 4.350 0.001 0.000 0.193 120 E C 1.492 178.099 176.600 0.013 0.000 0.985 120 E CA 1.194 57.598 56.400 0.006 0.000 0.814 120 E CB -0.233 29.468 29.700 0.002 0.000 0.752 120 E HN 0.393 nan 8.360 nan 0.000 0.466 121 K N 0.777 121.186 120.400 0.015 0.000 2.211 121 K HA -0.131 4.190 4.320 0.001 0.000 0.203 121 K C 2.202 178.813 176.600 0.018 0.000 1.050 121 K CA 1.241 57.537 56.287 0.014 0.000 0.945 121 K CB -0.039 32.467 32.500 0.011 0.000 0.732 121 K HN 0.266 nan 8.250 nan 0.000 0.451 122 E N 1.435 121.649 120.200 0.024 0.000 2.107 122 E HA -0.135 4.215 4.350 0.001 0.000 0.191 122 E C 1.964 178.581 176.600 0.027 0.000 0.982 122 E CA 0.486 56.903 56.400 0.028 0.000 0.809 122 E CB 0.004 29.726 29.700 0.036 0.000 0.756 122 E HN 0.191 nan 8.360 nan 0.000 0.459 123 L N 0.835 122.073 121.223 0.025 0.000 2.127 123 L HA -0.211 4.130 4.340 0.001 0.000 0.211 123 L C 2.298 179.184 176.870 0.026 0.000 1.089 123 L CA 1.553 56.410 54.840 0.028 0.000 0.757 123 L CB -0.285 41.789 42.059 0.025 0.000 0.899 123 L HN 0.220 nan 8.230 nan 0.000 0.434 124 E N -0.850 119.363 120.200 0.022 0.000 2.158 124 E HA -0.107 4.243 4.350 0.001 0.000 0.191 124 E C 2.190 178.802 176.600 0.021 0.000 0.982 124 E CA 1.045 57.457 56.400 0.020 0.000 0.823 124 E CB 0.064 29.773 29.700 0.015 0.000 0.766 124 E HN 0.373 nan 8.360 nan 0.000 0.468 125 S N 0.836 116.549 115.700 0.022 0.000 2.481 125 S HA -0.044 4.426 4.470 0.001 0.000 0.231 125 S C 1.909 176.525 174.600 0.026 0.000 0.996 125 S CA 0.436 58.649 58.200 0.022 0.000 0.942 125 S CB -0.072 63.141 63.200 0.022 0.000 0.768 125 S HN 0.197 nan 8.310 nan 0.000 0.520 126 I N 1.993 122.580 120.570 0.029 0.000 2.090 126 I HA -0.231 3.939 4.170 0.001 0.000 0.236 126 I C 2.114 178.250 176.117 0.032 0.000 1.064 126 I CA 1.499 62.819 61.300 0.033 0.000 1.324 126 I CB -0.660 37.363 38.000 0.037 0.000 1.044 126 I HN 0.144 nan 8.210 nan 0.000 0.399 127 D N 0.679 121.097 120.400 0.030 0.000 2.157 127 D HA -0.191 4.449 4.640 0.001 0.000 0.191 127 D C 2.183 178.500 176.300 0.028 0.000 1.004 127 D CA 1.553 55.570 54.000 0.028 0.000 0.854 127 D CB -0.467 40.347 40.800 0.024 0.000 0.936 127 D HN 0.123 nan 8.370 nan 0.000 0.446 128 V N 0.391 120.321 119.914 0.027 0.000 2.220 128 V HA -0.245 3.876 4.120 0.001 0.000 0.246 128 V C 2.384 178.498 176.094 0.034 0.000 1.049 128 V CA 1.576 63.892 62.300 0.028 0.000 1.003 128 V CB -0.752 31.085 31.823 0.024 0.000 0.634 128 V HN 0.175 nan 8.190 nan 0.000 0.444 129 L N -0.374 120.869 121.223 0.033 0.000 2.013 129 L HA -0.201 4.139 4.340 0.001 0.000 0.212 129 L C 2.253 179.151 176.870 0.046 0.000 1.073 129 L CA 1.915 56.778 54.840 0.037 0.000 0.753 129 L CB -0.666 41.411 42.059 0.031 0.000 0.890 129 L HN 0.221 nan 8.230 nan 0.000 0.432 130 L N -0.688 120.561 121.223 0.043 0.000 2.042 130 L HA -0.250 4.090 4.340 0.001 0.000 0.210 130 L C 2.612 179.514 176.870 0.054 0.000 1.076 130 L CA 1.801 56.670 54.840 0.047 0.000 0.749 130 L CB -0.685 41.398 42.059 0.040 0.000 0.893 130 L HN 0.492 nan 8.230 nan 0.000 0.432 131 E N 0.362 120.590 120.200 0.046 0.000 2.070 131 E HA -0.298 4.052 4.350 0.001 0.000 0.197 131 E C 1.985 178.619 176.600 0.057 0.000 1.004 131 E CA 1.725 58.151 56.400 0.043 0.000 0.805 131 E CB -0.002 29.718 29.700 0.033 0.000 0.744 131 E HN 0.593 nan 8.360 nan 0.000 0.451 132 Q N -0.800 119.043 119.800 0.071 0.000 2.451 132 Q HA -0.029 4.312 4.340 0.001 0.000 0.206 132 Q C 1.595 177.709 176.000 0.189 0.000 0.947 132 Q CA 1.385 57.250 55.803 0.104 0.000 0.937 132 Q CB 0.480 29.274 28.738 0.094 0.000 1.025 132 Q HN 0.378 nan 8.270 nan 0.000 0.511 133 T N -3.837 110.818 114.554 0.168 0.000 2.975 133 T HA 0.085 4.436 4.350 0.001 0.000 0.261 133 T C 0.787 175.620 174.700 0.222 0.000 0.984 133 T CA 0.285 62.526 62.100 0.236 0.000 0.911 133 T CB 0.481 69.409 68.868 0.100 0.000 1.127 133 T HN 0.194 nan 8.240 nan 0.000 0.514 134 T N -2.246 112.389 114.554 0.135 0.000 2.916 134 T HA 0.665 5.015 4.350 0.001 0.000 0.292 134 T C 1.585 176.325 174.700 0.066 0.000 1.064 134 T CA -0.103 62.057 62.100 0.100 0.000 1.011 134 T CB 1.290 70.199 68.868 0.068 0.000 1.152 134 T HN 0.019 nan 8.240 nan 0.000 0.510 135 G N -0.080 108.750 108.800 0.050 0.000 2.503 135 G HA2 0.203 4.164 3.960 0.001 0.000 0.221 135 G HA3 0.203 4.164 3.960 0.001 0.000 0.221 135 G C 1.180 176.092 174.900 0.020 0.000 1.131 135 G CA 0.888 46.004 45.100 0.027 0.000 0.756 135 G HN 2.033 nan 8.290 nan 0.000 0.572 136 G N -0.235 108.580 108.800 0.024 0.000 2.380 136 G HA2 -0.262 3.699 3.960 0.001 0.000 0.197 136 G HA3 -0.262 3.699 3.960 0.001 0.000 0.197 136 G C 1.021 175.931 174.900 0.017 0.000 1.001 136 G CA 0.847 45.958 45.100 0.019 0.000 0.668 136 G HN 0.715 nan 8.290 nan 0.000 0.483 137 N N 1.419 120.128 118.700 0.016 0.000 2.284 137 N HA -0.000 4.740 4.740 0.001 0.000 0.210 137 N C 0.853 176.372 175.510 0.015 0.000 1.029 137 N CA 0.710 53.767 53.050 0.013 0.000 1.039 137 N CB -1.183 37.310 38.487 0.010 0.000 1.268 137 N HN 0.474 nan 8.380 nan 0.000 0.546 138 N N 1.243 119.952 118.700 0.015 0.000 2.823 138 N HA -0.221 4.519 4.740 0.001 0.000 0.287 138 N C 0.805 176.324 175.510 0.014 0.000 1.007 138 N CA 0.096 53.155 53.050 0.015 0.000 0.840 138 N CB -0.065 38.435 38.487 0.022 0.000 0.944 138 N HN 0.428 nan 8.380 nan 0.000 0.590 139 K N 0.738 121.143 120.400 0.009 0.000 2.148 139 K HA -0.173 4.148 4.320 0.001 0.000 0.204 139 K C 0.685 177.288 176.600 0.005 0.000 1.050 139 K CA 1.477 57.769 56.287 0.008 0.000 0.942 139 K CB 0.164 32.665 32.500 0.003 0.000 0.724 139 K HN 0.425 nan 8.250 nan 0.000 0.446 140 D N 1.280 121.680 120.400 -0.000 0.000 2.092 140 D HA -0.198 4.442 4.640 0.001 0.000 0.193 140 D C 1.881 178.183 176.300 0.003 0.000 0.994 140 D CA 0.862 54.858 54.000 -0.008 0.000 0.828 140 D CB -0.329 40.463 40.800 -0.012 0.000 0.963 140 D HN 0.162 nan 8.370 nan 0.000 0.450 141 L N 1.343 122.573 121.223 0.013 0.000 2.046 141 L HA -0.143 4.197 4.340 0.001 0.000 0.208 141 L C 2.042 178.932 176.870 0.034 0.000 1.077 141 L CA 1.803 56.657 54.840 0.024 0.000 0.747 141 L CB -0.601 41.474 42.059 0.026 0.000 0.896 141 L HN -0.091 nan 8.230 nan 0.000 0.432 142 K N -0.551 119.867 120.400 0.031 0.000 2.026 142 K HA -0.208 4.112 4.320 0.001 0.000 0.208 142 K C 1.943 178.571 176.600 0.046 0.000 1.048 142 K CA 1.995 58.304 56.287 0.037 0.000 0.929 142 K CB -0.200 32.319 32.500 0.031 0.000 0.713 142 K HN 0.506 nan 8.250 nan 0.000 0.439 143 N N -0.644 118.077 118.700 0.034 0.000 2.166 143 N HA -0.112 4.628 4.740 0.001 0.000 0.186 143 N C 1.464 177.017 175.510 0.071 0.000 1.019 143 N CA 1.676 54.749 53.050 0.039 0.000 0.856 143 N CB 0.026 38.514 38.487 0.000 0.000 0.993 143 N HN 0.179 nan 8.380 nan 0.000 0.426 144 T N 0.806 115.394 114.554 0.057 0.000 2.674 144 T HA -0.132 4.219 4.350 0.001 0.000 0.265 144 T C 1.879 176.673 174.700 0.158 0.000 1.039 144 T CA 1.178 63.338 62.100 0.100 0.000 1.150 144 T CB -0.172 68.732 68.868 0.060 0.000 0.864 144 T HN 0.208 nan 8.240 nan 0.000 0.427 145 M N 0.734 120.397 119.600 0.106 0.000 2.159 145 M HA -0.123 4.357 4.480 0.001 0.000 0.263 145 M C 2.506 178.871 176.300 0.109 0.000 1.063 145 M CA 1.570 56.928 55.300 0.096 0.000 1.110 145 M CB -0.391 32.249 32.600 0.066 0.000 1.374 145 M HN 0.242 nan 8.290 nan 0.000 0.411 146 Q N -1.015 118.857 119.800 0.120 0.000 2.119 146 Q HA -0.206 4.134 4.340 0.001 0.000 0.201 146 Q C 1.923 178.038 176.000 0.192 0.000 0.972 146 Q CA 1.642 57.521 55.803 0.126 0.000 0.847 146 Q CB -0.310 28.498 28.738 0.115 0.000 0.903 146 Q HN 0.533 nan 8.270 nan 0.000 0.433 147 Y N 1.279 121.636 120.300 0.095 0.000 2.089 147 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 147 Y C 1.782 177.805 175.900 0.205 0.000 1.139 147 Y CA 1.495 59.677 58.100 0.137 0.000 1.123 147 Y CB -0.351 38.100 38.460 -0.015 0.000 0.980 147 Y HN -0.000 nan 8.280 nan 0.000 0.493 148 L N -0.765 120.505 121.223 0.078 0.000 2.079 148 L HA -0.278 4.062 4.340 0.001 0.000 0.210 148 L C 2.329 179.187 176.870 -0.020 0.000 1.081 148 L CA 1.904 56.732 54.840 -0.020 0.000 0.752 148 L CB -1.047 41.054 42.059 0.069 0.000 0.896 148 L HN 0.259 nan 8.230 nan 0.000 0.433 149 T N -0.494 114.075 114.554 0.025 0.000 2.746 149 T HA -0.125 4.226 4.350 0.001 0.000 0.267 149 T C 1.659 176.333 174.700 -0.043 0.000 1.039 149 T CA 1.366 63.469 62.100 0.005 0.000 1.142 149 T CB -0.158 68.727 68.868 0.029 0.000 0.866 149 T HN 0.332 nan 8.240 nan 0.000 0.444 150 N N -0.040 118.641 118.700 -0.031 0.000 2.424 150 N HA 0.109 4.849 4.740 0.001 0.000 0.178 150 N C 0.752 175.996 175.510 -0.443 0.000 1.060 150 N CA 0.593 53.530 53.050 -0.188 0.000 0.901 150 N CB 0.057 38.451 38.487 -0.155 0.000 0.979 150 N HN 0.376 nan 8.380 nan 0.000 0.451 151 F N 0.381 120.132 119.950 -0.331 0.000 2.706 151 F HA 0.284 4.811 4.527 -0.000 0.000 0.308 151 F C 0.859 176.473 175.800 -0.310 0.000 1.095 151 F CA -0.308 57.468 58.000 -0.373 0.000 1.244 151 F CB 0.181 38.795 39.000 -0.643 0.000 1.063 151 F HN -0.335 nan 8.300 nan 0.000 0.582 152 S N 1.342 116.965 115.700 -0.128 0.000 2.498 152 S HA 0.058 4.528 4.470 0.001 0.000 0.281 152 S C 1.535 175.983 174.600 -0.254 0.000 1.265 152 S CA -0.224 57.896 58.200 -0.134 0.000 1.071 152 S CB 0.795 63.952 63.200 -0.072 0.000 0.894 152 S HN 0.294 nan 8.310 nan 0.000 0.491 153 R N 2.299 122.553 120.500 -0.410 0.000 2.153 153 R HA 0.084 4.425 4.340 0.001 0.000 0.218 153 R C -0.655 175.069 176.300 -0.960 0.000 1.072 153 R CA 0.876 56.511 56.100 -0.776 0.000 0.990 153 R CB 0.177 29.811 30.300 -1.110 0.000 0.889 153 R HN 0.578 nan 8.270 nan 0.000 0.452 154 F N -0.254 119.653 119.950 -0.070 0.000 2.434 154 F HA 0.423 4.951 4.527 0.001 0.000 0.355 154 F C 0.732 176.495 175.800 -0.062 0.000 1.115 154 F CA -0.924 57.032 58.000 -0.073 0.000 1.010 154 F CB 1.706 40.683 39.000 -0.038 0.000 1.234 154 F HN -0.264 nan 8.300 nan 0.000 0.439 155 R N 0.599 121.104 120.500 0.008 0.000 2.276 155 R HA 0.060 4.400 4.340 0.001 0.000 0.196 155 R C -0.585 175.788 176.300 0.122 0.000 0.961 155 R CA 0.419 56.535 56.100 0.028 0.000 1.024 155 R CB -0.170 30.091 30.300 -0.066 0.000 0.940 155 R HN 0.709 nan 8.270 nan 0.000 0.480 156 D N -1.809 118.675 120.400 0.140 0.000 2.419 156 D HA 0.040 4.681 4.640 0.001 0.000 0.234 156 D C 0.343 176.700 176.300 0.095 0.000 1.014 156 D CA -0.838 53.244 54.000 0.137 0.000 0.919 156 D CB 1.144 42.048 40.800 0.173 0.000 1.366 156 D HN -0.344 nan 8.370 nan 0.000 0.490 157 Q N 0.555 120.397 119.800 0.070 0.000 2.181 157 Q HA -0.252 4.089 4.340 0.001 0.000 0.205 157 Q C 1.618 177.637 176.000 0.031 0.000 0.980 157 Q CA 1.997 57.828 55.803 0.045 0.000 0.862 157 Q CB -0.175 28.583 28.738 0.034 0.000 0.905 157 Q HN 0.739 nan 8.270 nan 0.000 0.429 158 E N -1.180 119.042 120.200 0.037 0.000 2.023 158 E HA -0.197 4.153 4.350 0.001 0.000 0.196 158 E C 1.531 178.134 176.600 0.005 0.000 1.003 158 E CA 1.953 58.367 56.400 0.022 0.000 0.809 158 E CB -0.169 29.551 29.700 0.034 0.000 0.755 158 E HN 0.457 nan 8.360 nan 0.000 0.449 159 T N 0.662 115.230 114.554 0.023 0.000 2.746 159 T HA -0.114 4.236 4.350 0.001 0.000 0.267 159 T C 1.984 176.623 174.700 -0.102 0.000 1.039 159 T CA 1.260 63.351 62.100 -0.015 0.000 1.142 159 T CB -0.216 68.693 68.868 0.069 0.000 0.866 159 T HN 0.036 nan 8.240 nan 0.000 0.444 160 V N 1.604 121.497 119.914 -0.034 0.000 2.295 160 V HA -0.131 3.990 4.120 0.001 0.000 0.246 160 V C 2.908 178.946 176.094 -0.093 0.000 1.049 160 V CA 2.001 64.262 62.300 -0.065 0.000 1.024 160 V CB -1.435 30.405 31.823 0.028 0.000 0.648 160 V HN 0.602 nan 8.190 nan 0.000 0.447 161 G N -0.375 108.393 108.800 -0.052 0.000 2.469 161 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 161 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 161 G C 1.747 176.602 174.900 -0.074 0.000 1.150 161 G CA 1.171 46.242 45.100 -0.048 0.000 0.763 161 G HN 0.630 nan 8.290 nan 0.000 0.561 162 A N -0.054 122.709 122.820 -0.095 0.000 1.930 162 A HA 0.133 4.454 4.320 0.001 0.000 0.217 162 A C 2.599 180.087 177.584 -0.161 0.000 1.175 162 A CA 1.718 53.690 52.037 -0.109 0.000 0.627 162 A CB -0.510 18.429 19.000 -0.102 0.000 0.815 162 A HN 0.259 nan 8.150 nan 0.000 0.443 163 V N 0.344 120.100 119.914 -0.263 0.000 2.358 163 V HA -0.262 3.858 4.120 0.001 0.000 0.246 163 V C 2.412 178.400 176.094 -0.177 0.000 1.047 163 V CA 1.945 64.045 62.300 -0.333 0.000 1.035 163 V CB -0.690 30.747 31.823 -0.644 0.000 0.658 163 V HN 0.572 nan 8.190 nan 0.000 0.452 164 I N 0.683 121.175 120.570 -0.129 0.000 2.163 164 I HA -0.356 3.815 4.170 0.001 0.000 0.243 164 I C 2.839 178.922 176.117 -0.057 0.000 1.085 164 I CA 2.181 63.440 61.300 -0.070 0.000 1.347 164 I CB -0.536 37.436 38.000 -0.047 0.000 1.044 164 I HN 0.516 nan 8.210 nan 0.000 0.408 165 Q N 1.036 120.800 119.800 -0.061 0.000 2.020 165 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 165 Q C 2.351 178.324 176.000 -0.046 0.000 0.982 165 Q CA 1.579 57.354 55.803 -0.047 0.000 0.838 165 Q CB -0.878 27.834 28.738 -0.043 0.000 0.899 165 Q HN 0.437 nan 8.270 nan 0.000 0.423 166 L N 0.931 122.119 121.223 -0.060 0.000 2.013 166 L HA -0.173 4.168 4.340 0.001 0.000 0.212 166 L C 2.154 179.002 176.870 -0.038 0.000 1.073 166 L CA 1.771 56.580 54.840 -0.051 0.000 0.753 166 L CB -0.385 41.633 42.059 -0.069 0.000 0.890 166 L HN 0.307 nan 8.230 nan 0.000 0.432 167 L N -0.693 120.505 121.223 -0.041 0.000 2.179 167 L HA -0.123 4.217 4.340 0.001 0.000 0.208 167 L C 2.623 179.484 176.870 -0.015 0.000 1.096 167 L CA 1.259 56.086 54.840 -0.020 0.000 0.779 167 L CB -0.592 41.459 42.059 -0.014 0.000 0.922 167 L HN 0.346 nan 8.230 nan 0.000 0.443 168 K N 0.612 120.999 120.400 -0.023 0.000 2.147 168 K HA -0.171 4.149 4.320 0.001 0.000 0.205 168 K C 2.069 178.656 176.600 -0.022 0.000 1.049 168 K CA 1.640 57.914 56.287 -0.023 0.000 0.936 168 K CB -0.000 32.484 32.500 -0.026 0.000 0.722 168 K HN 0.317 nan 8.250 nan 0.000 0.446 169 S N -0.266 115.421 115.700 -0.021 0.000 2.607 169 S HA -0.057 4.414 4.470 0.001 0.000 0.224 169 S C 1.577 176.169 174.600 -0.013 0.000 0.969 169 S CA 0.894 59.083 58.200 -0.018 0.000 0.927 169 S CB -0.241 62.949 63.200 -0.018 0.000 0.772 169 S HN 0.482 nan 8.310 nan 0.000 0.533 170 T N -2.777 111.772 114.554 -0.010 0.000 3.043 170 T HA 0.390 4.741 4.350 0.001 0.000 0.263 170 T C 1.783 176.481 174.700 -0.003 0.000 1.094 170 T CA 0.792 62.890 62.100 -0.003 0.000 1.127 170 T CB -0.682 68.188 68.868 0.004 0.000 0.905 170 T HN 1.181 nan 8.240 nan 0.000 0.490 171 G N 1.308 110.102 108.800 -0.009 0.000 2.159 171 G HA2 -0.211 3.749 3.960 0.001 0.000 0.256 171 G HA3 -0.211 3.749 3.960 0.001 0.000 0.256 171 G C 0.019 174.915 174.900 -0.006 0.000 0.977 171 G CA 0.253 45.346 45.100 -0.013 0.000 0.652 171 G HN 0.640 nan 8.290 nan 0.000 0.531 172 L N 0.440 121.668 121.223 0.007 0.000 2.472 172 L HA 0.373 4.713 4.340 0.001 0.000 0.260 172 L C 1.452 178.342 176.870 0.035 0.000 1.209 172 L CA -1.070 53.791 54.840 0.034 0.000 0.817 172 L CB 0.346 42.432 42.059 0.047 0.000 1.106 172 L HN 0.252 nan 8.230 nan 0.000 0.479 173 H N 1.833 120.880 119.070 -0.037 0.000 2.707 173 H HA 0.071 4.628 4.556 0.001 0.000 0.359 173 H C -1.936 173.352 175.328 -0.066 0.000 1.113 173 H CA -1.555 54.440 56.048 -0.088 0.000 1.422 173 H CB 1.735 31.426 29.762 -0.119 0.000 1.443 173 H HN 0.269 nan 8.280 nan 0.000 0.591 174 P HA -0.185 nan 4.420 nan 0.000 0.216 174 P C 1.428 178.936 177.300 0.345 0.000 1.154 174 P CA 1.703 64.802 63.100 -0.002 0.000 0.865 174 P CB -0.114 31.475 31.700 -0.186 0.000 0.789 175 F N -0.372 119.849 119.950 0.451 0.000 2.216 175 F HA -0.168 4.359 4.527 0.001 0.000 0.300 175 F C 2.238 178.108 175.800 0.117 0.000 1.085 175 F CA 0.646 58.766 58.000 0.200 0.000 1.326 175 F CB -0.490 38.547 39.000 0.061 0.000 1.027 175 F HN 0.039 nan 8.300 nan 0.000 0.497 176 E N 0.214 120.602 120.200 0.314 0.000 2.072 176 E HA -0.132 4.218 4.350 0.001 0.000 0.190 176 E C 2.267 178.953 176.600 0.143 0.000 0.982 176 E CA 0.964 57.469 56.400 0.176 0.000 0.803 176 E CB -0.195 29.585 29.700 0.133 0.000 0.755 176 E HN 0.139 nan 8.360 nan 0.000 0.453 177 V N 1.609 121.608 119.914 0.141 0.000 2.332 177 V HA -0.296 3.824 4.120 0.001 0.000 0.248 177 V C 2.344 178.504 176.094 0.110 0.000 1.055 177 V CA 1.936 64.295 62.300 0.099 0.000 1.038 177 V CB -0.726 31.139 31.823 0.070 0.000 0.651 177 V HN 0.325 nan 8.190 nan 0.000 0.450 178 A N -0.783 122.123 122.820 0.144 0.000 1.933 178 A HA -0.270 4.050 4.320 0.001 0.000 0.218 178 A C 2.184 179.837 177.584 0.115 0.000 1.175 178 A CA 1.878 53.994 52.037 0.132 0.000 0.628 178 A CB -0.410 18.683 19.000 0.154 0.000 0.814 178 A HN 0.655 nan 8.150 nan 0.000 0.444 179 Q N -0.557 119.311 119.800 0.114 0.000 2.083 179 Q HA 0.026 4.367 4.340 0.001 0.000 0.198 179 Q C 2.037 178.091 176.000 0.091 0.000 0.969 179 Q CA 1.088 56.946 55.803 0.090 0.000 0.838 179 Q CB -0.263 28.523 28.738 0.079 0.000 0.900 179 Q HN 0.636 nan 8.270 nan 0.000 0.436 180 L N 0.004 121.283 121.223 0.093 0.000 2.141 180 L HA -0.086 4.254 4.340 0.001 0.000 0.209 180 L C 2.154 179.096 176.870 0.120 0.000 1.094 180 L CA 0.996 55.890 54.840 0.090 0.000 0.763 180 L CB -0.414 41.690 42.059 0.075 0.000 0.908 180 L HN 0.329 nan 8.230 nan 0.000 0.437 181 G N -2.024 106.856 108.800 0.133 0.000 2.712 181 G HA2 -0.073 3.887 3.960 0.001 0.000 0.212 181 G HA3 -0.073 3.887 3.960 0.001 0.000 0.212 181 G C 1.534 176.580 174.900 0.244 0.000 1.142 181 G CA 0.516 45.739 45.100 0.205 0.000 0.789 181 G HN 0.305 nan 8.290 nan 0.000 0.535 182 S N -0.360 115.428 115.700 0.147 0.000 2.506 182 S HA 0.279 4.749 4.470 0.001 0.000 0.230 182 S C 0.686 175.327 174.600 0.068 0.000 1.066 182 S CA -0.295 57.967 58.200 0.102 0.000 0.940 182 S CB 0.143 63.397 63.200 0.090 0.000 0.818 182 S HN 0.128 nan 8.310 nan 0.000 0.518 183 L N 2.557 123.824 121.223 0.074 0.000 2.260 183 L HA 0.511 4.852 4.340 0.001 0.000 0.289 183 L C 0.095 176.995 176.870 0.051 0.000 1.057 183 L CA -0.714 54.160 54.840 0.058 0.000 0.811 183 L CB 0.724 42.817 42.059 0.056 0.000 1.184 183 L HN 0.123 nan 8.230 nan 0.000 0.429 184 A N 3.651 126.487 122.820 0.026 0.000 2.454 184 A HA 0.450 4.771 4.320 0.001 0.000 0.260 184 A C -0.296 177.303 177.584 0.025 0.000 1.106 184 A CA -0.196 51.852 52.037 0.018 0.000 0.780 184 A CB 0.016 19.003 19.000 -0.022 0.000 1.044 184 A HN 0.792 nan 8.150 nan 0.000 0.498 185 C N 2.014 121.334 119.300 0.032 0.000 2.547 185 C HA 0.463 4.923 4.460 0.001 0.000 0.313 185 C C 0.782 175.786 174.990 0.024 0.000 1.191 185 C CA -0.641 58.394 59.018 0.028 0.000 1.474 185 C CB 1.717 29.476 27.740 0.033 0.000 2.081 185 C HN 0.960 nan 8.230 nan 0.000 0.476 186 D N 0.604 121.014 120.400 0.018 0.000 2.240 186 D HA 0.029 4.669 4.640 0.001 0.000 0.206 186 D C 1.023 177.332 176.300 0.016 0.000 0.963 186 D CA 1.191 55.200 54.000 0.015 0.000 0.863 186 D CB 0.375 41.181 40.800 0.010 0.000 0.973 186 D HN 0.759 nan 8.370 nan 0.000 0.501 187 T N -3.220 111.343 114.554 0.016 0.000 2.916 187 T HA 0.646 4.996 4.350 0.001 0.000 0.292 187 T C 1.094 175.805 174.700 0.017 0.000 1.055 187 T CA -0.366 61.743 62.100 0.015 0.000 1.009 187 T CB 2.328 71.204 68.868 0.012 0.000 1.118 187 T HN -0.127 nan 8.240 nan 0.000 0.497 188 A N 0.843 123.672 122.820 0.016 0.000 1.908 188 A HA -0.090 4.230 4.320 0.001 0.000 0.218 188 A C 1.911 179.504 177.584 0.016 0.000 1.181 188 A CA 2.352 54.399 52.037 0.016 0.000 0.627 188 A CB -1.356 17.652 19.000 0.014 0.000 0.818 188 A HN 1.019 nan 8.150 nan 0.000 0.445 189 D N -0.793 119.615 120.400 0.013 0.000 2.144 189 D HA -0.195 4.445 4.640 0.001 0.000 0.199 189 D C 1.939 178.247 176.300 0.014 0.000 0.984 189 D CA 1.577 55.584 54.000 0.012 0.000 0.834 189 D CB -0.149 40.657 40.800 0.010 0.000 0.955 189 D HN 0.652 nan 8.370 nan 0.000 0.465 190 E N -0.422 119.787 120.200 0.015 0.000 2.031 190 E HA -0.210 4.140 4.350 0.001 0.000 0.193 190 E C 2.027 178.639 176.600 0.020 0.000 0.994 190 E CA 1.136 57.546 56.400 0.017 0.000 0.800 190 E CB -0.235 29.475 29.700 0.017 0.000 0.752 190 E HN 0.307 nan 8.360 nan 0.000 0.447 191 A N 1.302 124.136 122.820 0.023 0.000 1.877 191 A HA -0.208 4.112 4.320 0.001 0.000 0.216 191 A C 2.082 179.681 177.584 0.025 0.000 1.186 191 A CA 1.821 53.875 52.037 0.027 0.000 0.620 191 A CB -0.447 18.571 19.000 0.031 0.000 0.822 191 A HN 0.175 nan 8.150 nan 0.000 0.443 192 K N -0.914 119.498 120.400 0.021 0.000 2.209 192 K HA -0.082 4.239 4.320 0.001 0.000 0.204 192 K C 1.968 178.578 176.600 0.017 0.000 1.048 192 K CA 1.604 57.903 56.287 0.019 0.000 0.940 192 K CB -0.273 32.237 32.500 0.016 0.000 0.729 192 K HN 0.511 nan 8.250 nan 0.000 0.451 193 T N 1.617 116.180 114.554 0.016 0.000 2.812 193 T HA -0.006 4.345 4.350 0.001 0.000 0.264 193 T C 1.790 176.498 174.700 0.014 0.000 1.042 193 T CA 0.796 62.904 62.100 0.013 0.000 1.140 193 T CB 0.005 68.880 68.868 0.012 0.000 0.870 193 T HN 0.109 nan 8.240 nan 0.000 0.445 194 L N 0.136 121.369 121.223 0.018 0.000 2.240 194 L HA 0.259 4.600 4.340 0.001 0.000 0.211 194 L C 0.757 177.640 176.870 0.021 0.000 1.106 194 L CA 0.942 55.793 54.840 0.019 0.000 0.793 194 L CB -0.140 41.933 42.059 0.023 0.000 0.927 194 L HN 0.225 nan 8.230 nan 0.000 0.446 195 I N 0.916 121.500 120.570 0.024 0.000 2.833 195 I HA 0.144 4.315 4.170 0.001 0.000 0.286 195 I C -1.438 174.693 176.117 0.023 0.000 1.287 195 I CA -1.217 60.100 61.300 0.028 0.000 1.046 195 I CB 1.031 39.055 38.000 0.039 0.000 1.612 195 I HN -0.142 nan 8.210 nan 0.000 0.585 196 P HA -0.235 nan 4.420 nan 0.000 0.218 196 P C 1.350 178.658 177.300 0.012 0.000 1.146 196 P CA 1.479 64.587 63.100 0.013 0.000 0.820 196 P CB 0.111 31.816 31.700 0.009 0.000 0.778 197 S N -1.464 114.244 115.700 0.013 0.000 2.607 197 S HA 0.032 4.502 4.470 0.001 0.000 0.224 197 S C 1.899 176.510 174.600 0.017 0.000 0.969 197 S CA 0.140 58.346 58.200 0.010 0.000 0.927 197 S CB -1.246 61.955 63.200 0.002 0.000 0.772 197 S HN 0.124 nan 8.310 nan 0.000 0.533 198 L N 1.048 122.284 121.223 0.022 0.000 2.270 198 L HA 0.050 4.390 4.340 0.001 0.000 0.210 198 L C 2.341 179.222 176.870 0.018 0.000 1.104 198 L CA 0.488 55.343 54.840 0.024 0.000 0.804 198 L CB -0.841 41.235 42.059 0.028 0.000 0.937 198 L HN 0.383 nan 8.230 nan 0.000 0.450 199 N N 0.729 119.438 118.700 0.015 0.000 2.106 199 N HA -0.265 4.476 4.740 0.001 0.000 0.200 199 N C 0.773 176.290 175.510 0.011 0.000 1.014 199 N CA 2.004 55.061 53.050 0.012 0.000 0.891 199 N CB -0.082 38.411 38.487 0.010 0.000 1.069 199 N HN 0.360 nan 8.380 nan 0.000 0.490 200 N N -0.123 118.583 118.700 0.010 0.000 2.238 200 N HA 0.094 4.834 4.740 0.001 0.000 0.222 200 N C 0.033 175.549 175.510 0.010 0.000 1.133 200 N CA 0.246 53.301 53.050 0.009 0.000 0.854 200 N CB 0.847 39.338 38.487 0.007 0.000 1.041 200 N HN 0.307 nan 8.380 nan 0.000 0.510 201 K N 0.069 120.477 120.400 0.013 0.000 2.367 201 K HA 0.318 4.638 4.320 0.001 0.000 0.195 201 K C 0.230 176.838 176.600 0.013 0.000 1.060 201 K CA 0.287 56.583 56.287 0.015 0.000 1.022 201 K CB 1.682 34.195 32.500 0.021 0.000 0.894 201 K HN 0.084 nan 8.250 nan 0.000 0.540 202 I N 0.725 121.303 120.570 0.013 0.000 2.828 202 I HA 0.063 4.234 4.170 0.001 0.000 0.295 202 I C -1.166 174.958 176.117 0.011 0.000 1.459 202 I CA -0.693 60.614 61.300 0.012 0.000 1.015 202 I CB 2.168 40.177 38.000 0.015 0.000 1.345 202 I HN 0.012 nan 8.210 nan 0.000 0.449 203 S N 3.482 119.187 115.700 0.009 0.000 2.592 203 S HA 0.222 4.692 4.470 0.001 0.000 0.271 203 S C 0.434 175.040 174.600 0.009 0.000 1.326 203 S CA -0.441 57.764 58.200 0.008 0.000 1.024 203 S CB 1.391 64.594 63.200 0.007 0.000 0.921 203 S HN 0.648 nan 8.310 nan 0.000 0.527 204 D N 1.001 121.407 120.400 0.009 0.000 2.133 204 D HA -0.146 4.494 4.640 0.001 0.000 0.195 204 D C 1.478 177.783 176.300 0.009 0.000 0.997 204 D CA 1.433 55.439 54.000 0.010 0.000 0.840 204 D CB -0.341 40.464 40.800 0.009 0.000 0.947 204 D HN 0.742 nan 8.370 nan 0.000 0.452 205 D N 0.300 120.704 120.400 0.008 0.000 2.087 205 D HA -0.203 4.437 4.640 0.001 0.000 0.192 205 D C 1.859 178.164 176.300 0.007 0.000 0.993 205 D CA 1.239 55.243 54.000 0.007 0.000 0.828 205 D CB 0.080 40.884 40.800 0.006 0.000 0.968 205 D HN 0.085 nan 8.370 nan 0.000 0.448 206 E N -0.092 120.112 120.200 0.007 0.000 2.204 206 E HA -0.138 4.212 4.350 0.001 0.000 0.195 206 E C 2.021 178.626 176.600 0.009 0.000 0.990 206 E CA 0.452 56.856 56.400 0.007 0.000 0.821 206 E CB -0.364 29.339 29.700 0.006 0.000 0.750 206 E HN 0.248 nan 8.360 nan 0.000 0.477 207 L N 0.469 121.699 121.223 0.012 0.000 2.240 207 L HA 0.025 4.366 4.340 0.001 0.000 0.211 207 L C 1.761 178.640 176.870 0.016 0.000 1.106 207 L CA 1.498 56.347 54.840 0.016 0.000 0.793 207 L CB -0.229 41.841 42.059 0.018 0.000 0.927 207 L HN 0.033 nan 8.230 nan 0.000 0.446 208 E N 0.408 120.616 120.200 0.014 0.000 2.110 208 E HA -0.247 4.104 4.350 0.001 0.000 0.193 208 E C 2.199 178.807 176.600 0.014 0.000 0.988 208 E CA 1.388 57.797 56.400 0.014 0.000 0.804 208 E CB -0.084 29.623 29.700 0.011 0.000 0.745 208 E HN 0.600 nan 8.360 nan 0.000 0.458 209 R N 1.041 121.548 120.500 0.011 0.000 2.075 209 R HA -0.023 4.317 4.340 0.001 0.000 0.232 209 R C 2.243 178.549 176.300 0.010 0.000 1.126 209 R CA 1.195 57.300 56.100 0.009 0.000 0.963 209 R CB -1.126 29.177 30.300 0.006 0.000 0.858 209 R HN 0.116 nan 8.270 nan 0.000 0.435 210 I N 0.449 121.026 120.570 0.011 0.000 2.226 210 I HA -0.224 3.946 4.170 0.001 0.000 0.245 210 I C 1.669 177.799 176.117 0.022 0.000 1.100 210 I CA 0.957 62.264 61.300 0.011 0.000 1.374 210 I CB -0.267 37.740 38.000 0.013 0.000 1.057 210 I HN 0.120 nan 8.210 nan 0.000 0.413 211 L N 0.662 121.901 121.223 0.027 0.000 2.046 211 L HA -0.220 4.120 4.340 0.001 0.000 0.208 211 L C 2.403 179.295 176.870 0.037 0.000 1.077 211 L CA 1.836 56.698 54.840 0.037 0.000 0.747 211 L CB -0.845 41.232 42.059 0.031 0.000 0.896 211 L HN 0.140 nan 8.230 nan 0.000 0.432 212 K N -0.828 119.588 120.400 0.026 0.000 2.026 212 K HA -0.228 4.093 4.320 0.001 0.000 0.208 212 K C 2.066 178.682 176.600 0.026 0.000 1.048 212 K CA 1.407 57.708 56.287 0.023 0.000 0.929 212 K CB -0.127 32.383 32.500 0.016 0.000 0.713 212 K HN 0.150 nan 8.250 nan 0.000 0.439 213 E N 1.549 121.761 120.200 0.020 0.000 2.077 213 E HA -0.131 4.219 4.350 0.001 0.000 0.193 213 E C 1.830 178.446 176.600 0.027 0.000 0.989 213 E CA 1.116 57.523 56.400 0.013 0.000 0.800 213 E CB -0.225 29.473 29.700 -0.004 0.000 0.746 213 E HN 0.199 nan 8.360 nan 0.000 0.452 214 L N -0.067 121.184 121.223 0.046 0.000 2.046 214 L HA -0.145 4.196 4.340 0.001 0.000 0.208 214 L C 2.625 179.604 176.870 0.181 0.000 1.077 214 L CA 1.401 56.308 54.840 0.111 0.000 0.747 214 L CB -0.588 41.561 42.059 0.149 0.000 0.896 214 L HN 0.190 nan 8.230 nan 0.000 0.432 215 S N 0.058 115.822 115.700 0.107 0.000 2.399 215 S HA -0.131 4.339 4.470 0.001 0.000 0.231 215 S C 1.677 176.320 174.600 0.072 0.000 1.022 215 S CA 1.301 59.548 58.200 0.079 0.000 0.983 215 S CB -0.180 63.046 63.200 0.042 0.000 0.803 215 S HN 0.456 nan 8.310 nan 0.000 0.480 216 N N 0.895 119.633 118.700 0.064 0.000 2.463 216 N HA 0.147 4.887 4.740 0.001 0.000 0.181 216 N C 1.203 176.753 175.510 0.067 0.000 1.078 216 N CA 0.398 53.477 53.050 0.049 0.000 0.902 216 N CB -0.130 38.375 38.487 0.030 0.000 0.970 216 N HN 0.419 nan 8.380 nan 0.000 0.451 217 L N 0.432 121.721 121.223 0.111 0.000 2.529 217 L HA 0.131 4.471 4.340 0.001 0.000 0.223 217 L C 0.784 177.826 176.870 0.286 0.000 1.113 217 L CA -0.018 54.901 54.840 0.132 0.000 0.861 217 L CB 0.115 42.183 42.059 0.014 0.000 1.012 217 L HN 0.062 nan 8.230 nan 0.000 0.461 218 E N 1.338 121.698 120.200 0.267 0.000 2.493 218 E HA -0.036 4.315 4.350 0.001 0.000 0.255 218 E C -0.286 176.295 176.600 -0.032 0.000 0.999 218 E CA -0.205 56.246 56.400 0.086 0.000 0.934 218 E CB 0.525 30.210 29.700 -0.025 0.000 0.940 218 E HN 0.035 nan 8.360 nan 0.000 0.473 219 T N 5.309 119.782 114.554 -0.134 0.000 2.934 219 T HA 0.023 4.374 4.350 0.001 0.000 0.306 219 T C 1.172 175.702 174.700 -0.284 0.000 1.042 219 T CA 0.052 61.982 62.100 -0.284 0.000 1.145 219 T CB 0.476 69.054 68.868 -0.483 0.000 0.982 219 T HN 0.509 nan 8.240 nan 0.000 0.544 220 L N 1.528 122.600 121.223 -0.251 0.000 2.515 220 L HA 0.228 4.568 4.340 0.001 0.000 0.223 220 L C 0.652 177.468 176.870 -0.090 0.000 1.079 220 L CA -0.130 54.633 54.840 -0.128 0.000 0.857 220 L CB -0.031 42.010 42.059 -0.028 0.000 1.050 220 L HN 0.723 nan 8.230 nan 0.000 0.476 221 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 221 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 221 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 221 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758