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 2j17_1_B DATA FIRST_RESID 47 DATA SEQUENCE cXXXXXRRIY PKGPLLVLPE KIYLYSEPTV KELLPFDVVI NVAEEANDLR DATA SEQUENCE MQVPAVEYHH YRWEHDSQIA LDLPSLTSII HAATTKREKI LIHSQcGLSR DATA SEQUENCE SATLIIAYIM KYHNLSLRHS YDLLKSRADK INPSIGLIFQ LMEWEVALNA DATA SEQUENCE K 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 47 c HA 0.000 nan 4.570 nan 0.000 0.325 47 c C 0.000 174.107 174.090 0.029 0.000 1.270 47 c CA 0.000 56.345 56.329 0.026 0.000 1.963 47 c CB 0.000 42.538 42.510 0.047 0.000 2.134 54 R N 0.155 120.669 120.500 0.024 0.000 2.974 54 R HA -0.088 4.252 4.340 0.000 0.000 0.258 54 R C 0.910 177.221 176.300 0.018 0.000 0.892 54 R CA 1.848 57.971 56.100 0.038 0.000 0.664 54 R CB -3.120 27.203 30.300 0.038 0.000 1.478 54 R HN 1.818 nan 8.270 nan 0.000 0.498 55 I N -0.703 119.880 120.570 0.022 0.000 2.333 55 I HA 0.113 4.284 4.170 0.000 0.000 0.246 55 I C 0.599 176.632 176.117 -0.140 0.000 1.106 55 I CA 1.087 62.364 61.300 -0.040 0.000 1.411 55 I CB 0.468 38.467 38.000 -0.002 0.000 1.082 55 I HN 0.711 nan 8.210 nan 0.000 0.420 56 Y N 2.248 122.594 120.300 0.076 0.000 2.854 56 Y HA 0.353 4.904 4.550 0.000 0.000 0.330 56 Y C -1.571 174.430 175.900 0.169 0.000 1.037 56 Y CA -2.156 56.042 58.100 0.163 0.000 1.263 56 Y CB 0.252 38.907 38.460 0.325 0.000 1.120 56 Y HN 0.142 nan 8.280 nan 0.000 0.532 57 P HA -0.176 nan 4.420 nan 0.000 0.218 57 P C 0.705 178.087 177.300 0.137 0.000 1.149 57 P CA 1.332 64.507 63.100 0.125 0.000 0.817 57 P CB 0.556 32.295 31.700 0.064 0.000 0.785 58 K N 0.225 120.717 120.400 0.154 0.000 2.500 58 K HA 0.281 4.601 4.320 0.000 0.000 0.206 58 K C 1.099 177.765 176.600 0.110 0.000 1.034 58 K CA 0.318 56.675 56.287 0.116 0.000 1.179 58 K CB -0.004 32.555 32.500 0.098 0.000 0.884 58 K HN 0.206 nan 8.250 nan 0.000 0.493 59 G N 2.332 111.226 108.800 0.157 0.000 2.645 59 G HA2 -0.254 3.707 3.960 0.000 0.000 0.246 59 G HA3 -0.254 3.707 3.960 0.000 0.000 0.246 59 G C -2.668 172.109 174.900 -0.206 0.000 1.322 59 G CA -1.019 44.066 45.100 -0.026 0.000 0.898 59 G HN 0.081 nan 8.290 nan 0.000 0.573 60 P HA 0.371 nan 4.420 nan 0.000 0.264 60 P C -0.151 177.187 177.300 0.065 0.000 1.183 60 P CA -0.020 62.794 63.100 -0.477 0.000 0.763 60 P CB 0.661 32.114 31.700 -0.413 0.000 0.807 61 L N 4.871 126.178 121.223 0.140 0.000 2.296 61 L HA 0.397 4.737 4.340 0.000 0.000 0.286 61 L C -0.675 176.241 176.870 0.077 0.000 1.023 61 L CA -0.979 53.971 54.840 0.183 0.000 0.812 61 L CB 1.094 43.295 42.059 0.236 0.000 1.223 61 L HN 0.156 nan 8.230 nan 0.000 0.421 62 L N 6.304 127.461 121.223 -0.111 0.000 2.500 62 L HA 0.178 4.519 4.340 0.000 0.000 0.272 62 L C 0.640 177.370 176.870 -0.233 0.000 1.149 62 L CA 0.586 55.101 54.840 -0.542 0.000 0.897 62 L CB 0.922 42.657 42.059 -0.540 0.000 1.178 62 L HN 0.644 nan 8.230 nan 0.000 0.473 63 V N 3.084 122.873 119.914 -0.208 0.000 3.635 63 V HA 0.390 4.510 4.120 0.000 0.000 0.266 63 V C 0.502 176.558 176.094 -0.063 0.000 1.316 63 V CA -0.036 62.214 62.300 -0.083 0.000 1.060 63 V CB -0.479 31.324 31.823 -0.033 0.000 0.820 63 V HN 0.532 nan 8.190 nan 0.000 0.447 64 L N 0.282 121.452 121.223 -0.088 0.000 2.350 64 L HA 0.536 4.876 4.340 0.000 0.000 0.260 64 L C -1.751 175.103 176.870 -0.026 0.000 1.015 64 L CA -1.806 53.030 54.840 -0.007 0.000 0.821 64 L CB 2.610 44.709 42.059 0.066 0.000 1.370 64 L HN -0.203 nan 8.230 nan 0.000 0.416 65 P HA -0.128 nan 4.420 nan 0.000 0.220 65 P C 0.215 177.527 177.300 0.020 0.000 1.148 65 P CA 0.986 64.097 63.100 0.018 0.000 0.803 65 P CB 0.167 31.893 31.700 0.044 0.000 0.782 66 E N 1.062 121.297 120.200 0.058 0.000 2.528 66 E HA 0.037 4.387 4.350 0.000 0.000 0.237 66 E C 0.170 176.777 176.600 0.012 0.000 1.408 66 E CA -0.025 56.404 56.400 0.049 0.000 1.571 66 E CB -0.946 28.816 29.700 0.102 0.000 1.395 66 E HN 0.195 nan 8.360 nan 0.000 0.438 67 K N -0.138 120.256 120.400 -0.010 0.000 3.088 67 K HA -0.231 4.089 4.320 0.000 0.000 0.273 67 K C -0.414 176.238 176.600 0.087 0.000 1.111 67 K CA 0.488 56.806 56.287 0.052 0.000 0.803 67 K CB -1.781 30.802 32.500 0.137 0.000 1.226 67 K HN 0.371 nan 8.250 nan 0.000 0.485 68 I N 1.429 121.949 120.570 -0.082 0.000 2.315 68 I HA 0.232 4.402 4.170 0.000 0.000 0.291 68 I C 0.220 176.256 176.117 -0.136 0.000 1.006 68 I CA -0.620 60.653 61.300 -0.046 0.000 1.265 68 I CB 0.442 38.369 38.000 -0.123 0.000 1.387 68 I HN -0.030 nan 8.210 nan 0.000 0.475 69 Y N 6.123 126.420 120.300 -0.005 0.000 2.528 69 Y HA 0.661 5.211 4.550 0.000 0.000 0.335 69 Y C -0.350 175.503 175.900 -0.079 0.000 1.093 69 Y CA -1.014 57.083 58.100 -0.005 0.000 1.134 69 Y CB 1.924 40.435 38.460 0.085 0.000 1.253 69 Y HN 0.366 nan 8.280 nan 0.000 0.478 70 L N 2.201 123.462 121.223 0.063 0.000 2.401 70 L HA 0.640 4.981 4.340 0.000 0.000 0.266 70 L C -2.009 174.762 176.870 -0.165 0.000 0.991 70 L CA -1.021 53.796 54.840 -0.039 0.000 0.818 70 L CB 1.833 43.882 42.059 -0.016 0.000 1.321 70 L HN 0.733 nan 8.230 nan 0.000 0.413 71 Y N 1.523 121.577 120.300 -0.409 0.000 2.641 71 Y HA 0.497 5.048 4.550 0.001 0.000 0.333 71 Y C 0.079 175.798 175.900 -0.302 0.000 1.174 71 Y CA -0.391 57.371 58.100 -0.563 0.000 1.057 71 Y CB 1.806 40.076 38.460 -0.316 0.000 1.322 71 Y HN 0.933 nan 8.280 nan 0.000 0.457 72 S N 1.044 116.300 115.700 -0.739 0.000 2.562 72 S HA 0.107 4.578 4.470 0.000 0.000 0.256 72 S C -0.013 174.252 174.600 -0.558 0.000 1.248 72 S CA -0.544 57.369 58.200 -0.478 0.000 0.988 72 S CB 0.392 63.356 63.200 -0.392 0.000 1.035 72 S HN 0.707 nan 8.310 nan 0.000 0.548 73 E N 2.205 122.176 120.200 -0.380 0.000 2.324 73 E HA 0.272 4.623 4.350 0.000 0.000 0.271 73 E C -2.298 174.067 176.600 -0.392 0.000 1.028 73 E CA -1.718 54.465 56.400 -0.361 0.000 0.890 73 E CB 0.350 29.944 29.700 -0.177 0.000 1.004 73 E HN 0.394 nan 8.360 nan 0.000 0.431 74 P HA 0.168 nan 4.420 nan 0.000 0.287 74 P C -0.860 176.398 177.300 -0.071 0.000 1.279 74 P CA -0.600 62.455 63.100 -0.075 0.000 0.867 74 P CB 1.336 33.002 31.700 -0.057 0.000 1.127 75 T N -2.253 112.305 114.554 0.007 0.000 2.874 75 T HA 0.184 4.534 4.350 0.000 0.000 0.281 75 T C 1.510 176.210 174.700 0.001 0.000 0.994 75 T CA -0.650 61.448 62.100 -0.004 0.000 1.015 75 T CB 0.027 68.902 68.868 0.012 0.000 1.028 75 T HN 0.074 nan 8.240 nan 0.000 0.523 76 V N 1.599 121.508 119.914 -0.008 0.000 2.250 76 V HA -0.231 3.890 4.120 0.000 0.000 0.253 76 V C 2.841 178.941 176.094 0.011 0.000 1.065 76 V CA 1.897 64.193 62.300 -0.006 0.000 1.039 76 V CB -0.761 31.049 31.823 -0.021 0.000 0.647 76 V HN 0.849 nan 8.190 nan 0.000 0.446 77 K N -0.111 120.294 120.400 0.008 0.000 2.097 77 K HA -0.177 4.143 4.320 0.000 0.000 0.206 77 K C 2.034 178.647 176.600 0.022 0.000 1.049 77 K CA 1.480 57.772 56.287 0.009 0.000 0.933 77 K CB -0.430 32.071 32.500 0.001 0.000 0.717 77 K HN 0.641 nan 8.250 nan 0.000 0.442 78 E N 0.480 120.702 120.200 0.036 0.000 2.209 78 E HA -0.160 4.190 4.350 0.000 0.000 0.196 78 E C 1.654 178.340 176.600 0.143 0.000 0.993 78 E CA 0.549 56.983 56.400 0.057 0.000 0.819 78 E CB -0.041 29.697 29.700 0.062 0.000 0.745 78 E HN 0.033 nan 8.360 nan 0.000 0.477 79 L N 0.583 121.883 121.223 0.129 0.000 2.376 79 L HA -0.077 4.263 4.340 0.000 0.000 0.219 79 L C 1.980 178.986 176.870 0.226 0.000 1.133 79 L CA 1.038 56.004 54.840 0.209 0.000 0.816 79 L CB -0.450 41.686 42.059 0.129 0.000 0.933 79 L HN 0.160 nan 8.230 nan 0.000 0.449 80 L N 0.057 121.336 121.223 0.094 0.000 2.012 80 L HA -0.186 4.154 4.340 0.000 0.000 0.210 80 L C -0.092 176.754 176.870 -0.041 0.000 1.073 80 L CA 1.260 56.114 54.840 0.022 0.000 0.748 80 L CB -2.010 40.039 42.059 -0.016 0.000 0.891 80 L HN 0.276 nan 8.230 nan 0.000 0.431 81 P HA -0.074 nan 4.420 nan 0.000 0.234 81 P C 0.024 177.028 177.300 -0.494 0.000 1.167 81 P CA 0.815 63.685 63.100 -0.384 0.000 0.763 81 P CB -0.032 31.311 31.700 -0.596 0.000 0.835 82 F N 0.037 119.922 119.950 -0.109 0.000 2.377 82 F HA 0.188 4.715 4.527 0.000 0.000 0.328 82 F C 1.669 177.442 175.800 -0.045 0.000 1.094 82 F CA -0.261 57.682 58.000 -0.094 0.000 1.093 82 F CB 0.736 39.677 39.000 -0.098 0.000 1.214 82 F HN -0.223 nan 8.300 nan 0.000 0.518 83 D N 0.369 120.862 120.400 0.155 0.000 2.269 83 D HA 0.057 4.697 4.640 0.000 0.000 0.220 83 D C 0.022 176.389 176.300 0.111 0.000 0.962 83 D CA 1.150 55.208 54.000 0.096 0.000 0.884 83 D CB 0.361 41.194 40.800 0.056 0.000 1.023 83 D HN 0.076 nan 8.370 nan 0.000 0.484 84 V N 1.859 121.843 119.914 0.117 0.000 2.513 84 V HA 0.355 4.475 4.120 0.000 0.000 0.299 84 V C -0.106 175.994 176.094 0.009 0.000 1.035 84 V CA -0.645 61.701 62.300 0.076 0.000 0.889 84 V CB 2.534 34.385 31.823 0.047 0.000 0.988 84 V HN -0.152 nan 8.190 nan 0.000 0.440 85 V N 6.154 126.038 119.914 -0.051 0.000 2.577 85 V HA 0.539 4.659 4.120 0.000 0.000 0.303 85 V C -0.557 175.330 176.094 -0.346 0.000 1.042 85 V CA -0.372 61.795 62.300 -0.221 0.000 0.872 85 V CB 1.954 33.672 31.823 -0.176 0.000 0.998 85 V HN 0.708 nan 8.190 nan 0.000 0.423 86 I N 4.454 124.803 120.570 -0.369 0.000 2.382 86 I HA 0.407 4.578 4.170 0.000 0.000 0.285 86 I C -0.248 175.491 176.117 -0.629 0.000 1.007 86 I CA -0.379 60.678 61.300 -0.404 0.000 1.142 86 I CB 1.614 39.428 38.000 -0.310 0.000 1.289 86 I HN 0.484 nan 8.210 nan 0.000 0.453 87 N N 6.551 124.822 118.700 -0.715 0.000 2.462 87 N HA 0.205 4.945 4.740 0.000 0.000 0.242 87 N C 0.098 175.323 175.510 -0.475 0.000 1.010 87 N CA -0.384 52.126 53.050 -0.900 0.000 0.939 87 N CB 1.598 39.595 38.487 -0.817 0.000 1.127 87 N HN 0.464 nan 8.380 nan 0.000 0.509 88 V N 1.236 120.834 119.914 -0.526 0.000 3.099 88 V HA 0.650 4.770 4.120 0.000 0.000 0.356 88 V C 0.318 176.285 176.094 -0.212 0.000 1.364 88 V CA -0.526 61.452 62.300 -0.537 0.000 1.229 88 V CB -0.493 30.817 31.823 -0.855 0.000 1.227 88 V HN 0.578 nan 8.190 nan 0.000 0.493 89 A N 0.868 123.654 122.820 -0.057 0.000 2.332 89 A HA 0.712 5.032 4.320 0.000 0.000 0.300 89 A C 0.871 178.572 177.584 0.195 0.000 1.153 89 A CA 0.113 52.186 52.037 0.060 0.000 0.764 89 A CB 1.650 20.672 19.000 0.038 0.000 1.174 89 A HN 0.501 nan 8.150 nan 0.000 0.467 90 E N 2.847 123.142 120.200 0.158 0.000 2.160 90 E HA -0.266 4.084 4.350 0.000 0.000 0.195 90 E C 1.281 177.975 176.600 0.157 0.000 0.991 90 E CA 1.999 58.483 56.400 0.140 0.000 0.810 90 E CB 0.006 29.754 29.700 0.080 0.000 0.742 90 E HN 0.686 nan 8.360 nan 0.000 0.466 91 E N 1.260 121.534 120.200 0.124 0.000 2.371 91 E HA 0.026 4.377 4.350 0.000 0.000 0.194 91 E C 0.287 176.951 176.600 0.107 0.000 1.012 91 E CA 0.627 57.089 56.400 0.103 0.000 0.860 91 E CB -0.204 29.544 29.700 0.080 0.000 0.811 91 E HN 0.287 nan 8.360 nan 0.000 0.502 92 A N 2.267 125.160 122.820 0.122 0.000 2.492 92 A HA 0.076 4.396 4.320 0.000 0.000 0.254 92 A C 0.204 177.835 177.584 0.080 0.000 1.091 92 A CA -0.404 51.687 52.037 0.090 0.000 0.768 92 A CB -0.195 18.882 19.000 0.128 0.000 1.028 92 A HN 0.188 nan 8.150 nan 0.000 0.498 93 N N 2.079 120.807 118.700 0.047 0.000 2.225 93 N HA -0.086 4.655 4.740 0.000 0.000 0.257 93 N C -0.491 175.031 175.510 0.021 0.000 1.252 93 N CA 0.764 53.837 53.050 0.038 0.000 0.833 93 N CB 0.564 39.053 38.487 0.004 0.000 1.068 93 N HN 0.727 nan 8.380 nan 0.000 0.468 94 D N 2.711 123.139 120.400 0.047 0.000 2.347 94 D HA 0.101 4.742 4.640 0.000 0.000 0.235 94 D C 0.015 176.224 176.300 -0.151 0.000 1.149 94 D CA -0.443 53.573 54.000 0.026 0.000 0.850 94 D CB 0.778 41.689 40.800 0.184 0.000 1.061 94 D HN 0.221 nan 8.370 nan 0.000 0.487 95 L N 4.844 125.844 121.223 -0.371 0.000 2.791 95 L HA 0.160 4.500 4.340 0.000 0.000 0.239 95 L C 2.256 178.721 176.870 -0.675 0.000 1.203 95 L CA 0.056 54.649 54.840 -0.412 0.000 1.002 95 L CB -0.352 41.585 42.059 -0.204 0.000 1.295 95 L HN 0.471 nan 8.230 nan 0.000 0.504 96 R N -1.372 118.603 120.500 -0.874 0.000 2.193 96 R HA -0.104 4.236 4.340 0.000 0.000 0.229 96 R C 1.560 177.677 176.300 -0.305 0.000 1.110 96 R CA 1.120 56.824 56.100 -0.660 0.000 0.988 96 R CB -0.217 29.826 30.300 -0.429 0.000 0.871 96 R HN 0.182 nan 8.270 nan 0.000 0.458 97 M N 0.599 120.058 119.600 -0.235 0.000 2.236 97 M HA -0.034 4.446 4.480 0.000 0.000 0.266 97 M C 1.427 177.657 176.300 -0.117 0.000 1.070 97 M CA 1.606 56.822 55.300 -0.139 0.000 1.137 97 M CB -0.200 32.336 32.600 -0.107 0.000 1.378 97 M HN 0.203 nan 8.290 nan 0.000 0.426 98 Q N -0.155 119.565 119.800 -0.133 0.000 2.402 98 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 98 Q C 0.614 176.565 176.000 -0.082 0.000 0.919 98 Q CA 0.317 56.065 55.803 -0.092 0.000 0.923 98 Q CB 0.347 29.037 28.738 -0.081 0.000 1.048 98 Q HN 0.428 nan 8.270 nan 0.000 0.515 99 V N -2.525 117.322 119.914 -0.111 0.000 2.320 99 V HA 0.379 4.499 4.120 0.000 0.000 0.257 99 V C -2.258 173.799 176.094 -0.060 0.000 0.996 99 V CA -1.527 60.735 62.300 -0.063 0.000 0.928 99 V CB 0.878 32.690 31.823 -0.019 0.000 1.169 99 V HN -0.053 nan 8.190 nan 0.000 0.475 100 P HA -0.045 nan 4.420 nan 0.000 0.219 100 P C 1.440 178.731 177.300 -0.015 0.000 1.150 100 P CA 1.846 64.921 63.100 -0.042 0.000 0.814 100 P CB 0.383 32.059 31.700 -0.039 0.000 0.787 101 A N -0.300 122.517 122.820 -0.005 0.000 2.239 101 A HA 0.124 4.444 4.320 0.000 0.000 0.209 101 A C 1.103 178.704 177.584 0.027 0.000 1.171 101 A CA 0.406 52.447 52.037 0.007 0.000 0.768 101 A CB -0.708 18.293 19.000 0.003 0.000 0.790 101 A HN 0.113 nan 8.150 nan 0.000 0.478 102 V N 0.143 120.085 119.914 0.046 0.000 2.630 102 V HA 0.159 4.279 4.120 0.000 0.000 0.305 102 V C 0.425 176.567 176.094 0.079 0.000 1.046 102 V CA -0.788 61.564 62.300 0.086 0.000 0.934 102 V CB 1.775 33.687 31.823 0.148 0.000 1.003 102 V HN 0.525 nan 8.190 nan 0.000 0.451 103 E N 3.715 123.958 120.200 0.071 0.000 1.775 103 E HA 0.062 4.412 4.350 0.000 0.000 0.266 103 E C -1.222 175.380 176.600 0.003 0.000 1.191 103 E CA -0.231 56.186 56.400 0.029 0.000 1.048 103 E CB 0.043 29.789 29.700 0.077 0.000 1.081 103 E HN 0.596 nan 8.360 nan 0.000 0.434 104 Y N 3.206 123.403 120.300 -0.173 0.000 2.309 104 Y HA 0.115 4.665 4.550 0.000 0.000 0.327 104 Y C -0.186 175.492 175.900 -0.371 0.000 1.172 104 Y CA 0.194 58.196 58.100 -0.162 0.000 1.280 104 Y CB 0.640 39.033 38.460 -0.111 0.000 1.234 104 Y HN 0.414 nan 8.280 nan 0.000 0.512 105 H N 4.765 123.649 119.070 -0.310 0.000 2.782 105 H HA 0.197 4.753 4.556 0.000 0.000 0.347 105 H C -1.406 173.772 175.328 -0.251 0.000 1.038 105 H CA -0.694 55.240 56.048 -0.190 0.000 1.255 105 H CB 1.503 31.206 29.762 -0.099 0.000 1.623 105 H HN 0.769 nan 8.280 nan 0.000 0.525 106 H N 3.837 122.788 119.070 -0.198 0.000 2.887 106 H HA 0.205 4.761 4.556 0.000 0.000 0.300 106 H C -1.176 173.969 175.328 -0.305 0.000 1.038 106 H CA -0.598 55.337 56.048 -0.189 0.000 1.352 106 H CB 0.553 30.328 29.762 0.021 0.000 1.473 106 H HN 0.512 nan 8.280 nan 0.000 0.503 107 Y N 3.641 123.874 120.300 -0.112 0.000 2.367 107 Y HA 0.193 4.744 4.550 0.000 0.000 0.342 107 Y C 0.642 176.387 175.900 -0.257 0.000 0.979 107 Y CA -0.707 57.232 58.100 -0.267 0.000 1.161 107 Y CB 0.730 38.870 38.460 -0.533 0.000 1.155 107 Y HN 0.534 nan 8.280 nan 0.000 0.503 108 R N 3.111 123.571 120.500 -0.066 0.000 4.576 108 R HA 0.032 4.373 4.340 0.000 0.000 0.185 108 R C -1.184 175.244 176.300 0.213 0.000 1.837 108 R CA -0.306 55.769 56.100 -0.042 0.000 1.520 108 R CB -0.196 30.020 30.300 -0.139 0.000 1.403 108 R HN 0.462 nan 8.270 nan 0.000 0.831 109 W N 1.423 122.734 121.300 0.018 0.000 2.446 109 W HA 0.125 4.785 4.660 0.000 0.000 0.316 109 W C 0.734 177.220 176.519 -0.056 0.000 1.376 109 W CA -0.879 56.455 57.345 -0.018 0.000 1.300 109 W CB -0.208 29.227 29.460 -0.042 0.000 1.351 109 W HN 0.290 nan 8.180 nan 0.000 0.530 110 E N 0.402 120.691 120.200 0.147 0.000 2.345 110 E HA 0.068 4.418 4.350 0.000 0.000 0.259 110 E C 0.869 177.480 176.600 0.020 0.000 1.117 110 E CA -0.277 56.162 56.400 0.065 0.000 0.913 110 E CB 0.681 30.423 29.700 0.070 0.000 1.057 110 E HN 0.403 nan 8.360 nan 0.000 0.432 111 H N -0.003 119.103 119.070 0.060 0.000 2.518 111 H HA -0.085 4.471 4.556 0.000 0.000 0.289 111 H C 0.082 175.405 175.328 -0.008 0.000 1.051 111 H CA 1.530 57.598 56.048 0.033 0.000 1.280 111 H CB 0.204 29.986 29.762 0.034 0.000 1.380 111 H HN 0.413 nan 8.280 nan 0.000 0.566 112 D N -1.389 119.067 120.400 0.093 0.000 2.525 112 D HA 0.117 4.757 4.640 0.000 0.000 0.229 112 D C -0.163 176.123 176.300 -0.023 0.000 1.202 112 D CA -0.255 53.768 54.000 0.038 0.000 0.828 112 D CB 0.511 41.339 40.800 0.047 0.000 1.008 112 D HN -0.062 nan 8.370 nan 0.000 0.493 113 S N 0.431 116.076 115.700 -0.092 0.000 2.610 113 S HA 0.125 4.595 4.470 0.000 0.000 0.273 113 S C 0.591 175.054 174.600 -0.228 0.000 1.274 113 S CA -0.712 57.386 58.200 -0.171 0.000 1.023 113 S CB 1.083 64.119 63.200 -0.274 0.000 0.962 113 S HN 0.174 nan 8.310 nan 0.000 0.523 114 Q N 2.245 121.935 119.800 -0.184 0.000 2.903 114 Q HA 0.066 4.407 4.340 0.000 0.000 0.295 114 Q C 1.277 177.121 176.000 -0.260 0.000 1.157 114 Q CA -0.080 55.624 55.803 -0.165 0.000 0.930 114 Q CB -0.910 27.779 28.738 -0.081 0.000 1.571 114 Q HN 0.752 nan 8.270 nan 0.000 0.440 115 I N -2.933 117.349 120.570 -0.480 0.000 2.530 115 I HA -0.193 3.977 4.170 0.000 0.000 0.257 115 I C 1.820 177.698 176.117 -0.399 0.000 1.179 115 I CA 1.419 62.275 61.300 -0.739 0.000 1.440 115 I CB -0.200 36.950 38.000 -1.417 0.000 1.087 115 I HN 0.123 nan 8.210 nan 0.000 0.440 116 A N 1.518 124.184 122.820 -0.255 0.000 2.019 116 A HA -0.068 4.252 4.320 0.000 0.000 0.219 116 A C 2.134 179.663 177.584 -0.091 0.000 1.164 116 A CA 1.372 53.321 52.037 -0.148 0.000 0.644 116 A CB -0.656 18.333 19.000 -0.019 0.000 0.805 116 A HN 0.455 nan 8.150 nan 0.000 0.449 117 L N 0.112 121.294 121.223 -0.069 0.000 2.093 117 L HA -0.120 4.220 4.340 0.000 0.000 0.208 117 L C 1.495 178.354 176.870 -0.018 0.000 1.085 117 L CA 1.733 56.565 54.840 -0.014 0.000 0.755 117 L CB -1.330 40.733 42.059 0.006 0.000 0.904 117 L HN 0.345 nan 8.230 nan 0.000 0.435 118 D N -0.915 119.457 120.400 -0.046 0.000 2.323 118 D HA -0.021 4.619 4.640 0.000 0.000 0.209 118 D C 2.433 178.633 176.300 -0.167 0.000 0.973 118 D CA 0.334 54.307 54.000 -0.045 0.000 0.874 118 D CB 0.357 41.204 40.800 0.078 0.000 0.930 118 D HN 0.251 nan 8.370 nan 0.000 0.521 119 L N 1.386 122.451 121.223 -0.264 0.000 2.056 119 L HA -0.092 4.249 4.340 0.000 0.000 0.207 119 L C -0.432 176.178 176.870 -0.433 0.000 1.078 119 L CA 1.172 55.704 54.840 -0.513 0.000 0.749 119 L CB -1.494 39.915 42.059 -1.083 0.000 0.901 119 L HN 0.061 nan 8.230 nan 0.000 0.433 120 P HA -0.166 nan 4.420 nan 0.000 0.215 120 P C 1.802 179.154 177.300 0.088 0.000 1.157 120 P CA 2.037 65.194 63.100 0.094 0.000 0.863 120 P CB -0.062 31.760 31.700 0.204 0.000 0.787 121 S N -0.056 115.665 115.700 0.035 0.000 2.356 121 S HA -0.127 4.343 4.470 0.000 0.000 0.223 121 S C 2.246 176.844 174.600 -0.004 0.000 1.032 121 S CA 0.910 59.141 58.200 0.051 0.000 1.005 121 S CB -1.714 61.535 63.200 0.082 0.000 0.867 121 S HN 0.022 nan 8.310 nan 0.000 0.449 122 L N 1.834 122.982 121.223 -0.125 0.000 2.042 122 L HA -0.125 4.216 4.340 0.000 0.000 0.210 122 L C 3.207 180.022 176.870 -0.092 0.000 1.076 122 L CA 1.891 56.603 54.840 -0.212 0.000 0.749 122 L CB -1.098 40.727 42.059 -0.390 0.000 0.893 122 L HN 0.667 nan 8.230 nan 0.000 0.432 123 T N -3.775 110.795 114.554 0.027 0.000 2.777 123 T HA -0.166 4.185 4.350 0.000 0.000 0.266 123 T C 1.947 176.803 174.700 0.261 0.000 1.040 123 T CA 1.278 63.531 62.100 0.254 0.000 1.141 123 T CB -0.582 68.586 68.868 0.500 0.000 0.868 123 T HN 0.464 nan 8.240 nan 0.000 0.444 124 S N 1.387 117.235 115.700 0.246 0.000 2.453 124 S HA 0.099 4.569 4.470 0.000 0.000 0.231 124 S C 2.068 176.730 174.600 0.104 0.000 1.005 124 S CA 0.308 58.645 58.200 0.229 0.000 0.949 124 S CB -0.882 62.471 63.200 0.256 0.000 0.774 124 S HN 0.546 nan 8.310 nan 0.000 0.510 125 I N 1.452 122.032 120.570 0.017 0.000 2.226 125 I HA -0.159 4.012 4.170 0.000 0.000 0.245 125 I C 2.338 178.387 176.117 -0.114 0.000 1.100 125 I CA 1.429 62.682 61.300 -0.078 0.000 1.374 125 I CB -0.377 37.478 38.000 -0.242 0.000 1.057 125 I HN 0.306 nan 8.210 nan 0.000 0.413 126 I N -0.179 120.307 120.570 -0.141 0.000 2.202 126 I HA -0.326 3.844 4.170 0.000 0.000 0.242 126 I C 2.681 178.672 176.117 -0.209 0.000 1.091 126 I CA 1.537 62.694 61.300 -0.238 0.000 1.368 126 I CB -0.693 37.063 38.000 -0.405 0.000 1.058 126 I HN 0.258 nan 8.210 nan 0.000 0.410 127 H N 1.516 120.437 119.070 -0.249 0.000 2.289 127 H HA -0.218 4.338 4.556 0.000 0.000 0.296 127 H C 2.196 177.449 175.328 -0.125 0.000 1.091 127 H CA 2.011 57.895 56.048 -0.274 0.000 1.274 127 H CB -0.175 29.211 29.762 -0.626 0.000 1.364 127 H HN 0.298 nan 8.280 nan 0.000 0.490 128 A N 0.660 123.427 122.820 -0.088 0.000 1.927 128 A HA -0.240 4.080 4.320 0.000 0.000 0.220 128 A C 2.580 180.087 177.584 -0.129 0.000 1.185 128 A CA 2.396 54.382 52.037 -0.085 0.000 0.639 128 A CB -1.458 17.547 19.000 0.008 0.000 0.820 128 A HN 0.679 nan 8.150 nan 0.000 0.451 129 A N -0.992 121.755 122.820 -0.121 0.000 2.072 129 A HA 0.084 4.404 4.320 0.000 0.000 0.216 129 A C 2.298 179.818 177.584 -0.107 0.000 1.156 129 A CA 1.940 53.924 52.037 -0.088 0.000 0.701 129 A CB -0.991 17.969 19.000 -0.067 0.000 0.816 129 A HN 0.775 nan 8.150 nan 0.000 0.458 130 T N -2.142 112.312 114.554 -0.167 0.000 2.904 130 T HA -0.148 4.202 4.350 0.000 0.000 0.267 130 T C 1.917 176.529 174.700 -0.145 0.000 1.059 130 T CA 1.998 64.017 62.100 -0.135 0.000 1.137 130 T CB -1.170 67.633 68.868 -0.107 0.000 0.879 130 T HN 0.548 nan 8.240 nan 0.000 0.467 131 T N 0.429 114.838 114.554 -0.241 0.000 2.867 131 T HA 0.042 4.393 4.350 0.000 0.000 0.268 131 T C 1.689 176.337 174.700 -0.087 0.000 1.057 131 T CA 0.667 62.659 62.100 -0.180 0.000 1.136 131 T CB -0.471 68.263 68.868 -0.224 0.000 0.874 131 T HN 0.455 nan 8.240 nan 0.000 0.466 132 K N 0.472 120.827 120.400 -0.075 0.000 2.437 132 K HA 0.224 4.544 4.320 0.000 0.000 0.198 132 K C 0.414 176.997 176.600 -0.027 0.000 1.024 132 K CA -0.300 55.964 56.287 -0.038 0.000 1.148 132 K CB 0.254 32.739 32.500 -0.026 0.000 0.860 132 K HN 0.048 nan 8.250 nan 0.000 0.515 133 R N 0.814 121.295 120.500 -0.031 0.000 3.741 133 R HA -0.163 4.177 4.340 0.000 0.000 0.292 133 R C -0.344 175.955 176.300 -0.002 0.000 1.176 133 R CA 1.196 57.288 56.100 -0.014 0.000 0.794 133 R CB -2.925 27.371 30.300 -0.007 0.000 1.213 133 R HN 0.587 nan 8.270 nan 0.000 0.494 134 E N 0.137 120.335 120.200 -0.004 0.000 2.374 134 E HA 0.254 4.605 4.350 0.000 0.000 0.260 134 E C 0.110 176.739 176.600 0.048 0.000 1.101 134 E CA -0.504 55.904 56.400 0.015 0.000 0.907 134 E CB 0.488 30.196 29.700 0.013 0.000 1.014 134 E HN 0.215 nan 8.360 nan 0.000 0.427 135 K N 2.218 122.662 120.400 0.074 0.000 2.276 135 K HA 0.300 4.620 4.320 0.000 0.000 0.285 135 K C -0.610 176.155 176.600 0.276 0.000 1.062 135 K CA -0.086 56.300 56.287 0.163 0.000 0.918 135 K CB 0.469 32.978 32.500 0.015 0.000 1.055 135 K HN 0.310 nan 8.250 nan 0.000 0.477 136 I N 4.212 124.957 120.570 0.292 0.000 2.378 136 I HA 0.249 4.419 4.170 0.000 0.000 0.291 136 I C -0.892 175.280 176.117 0.092 0.000 0.992 136 I CA -1.039 60.343 61.300 0.137 0.000 1.154 136 I CB 1.357 39.350 38.000 -0.012 0.000 1.315 136 I HN 0.308 nan 8.210 nan 0.000 0.448 137 L N 8.236 129.338 121.223 -0.202 0.000 2.319 137 L HA 0.583 4.923 4.340 0.000 0.000 0.281 137 L C -0.993 175.710 176.870 -0.279 0.000 1.005 137 L CA -0.143 54.445 54.840 -0.420 0.000 0.828 137 L CB 1.056 42.428 42.059 -1.144 0.000 1.227 137 L HN 0.409 nan 8.230 nan 0.000 0.415 138 I N 5.716 126.170 120.570 -0.193 0.000 2.306 138 I HA 0.352 4.523 4.170 0.000 0.000 0.288 138 I C -0.393 175.635 176.117 -0.149 0.000 1.036 138 I CA -0.213 60.956 61.300 -0.218 0.000 1.221 138 I CB 0.594 38.482 38.000 -0.187 0.000 1.385 138 I HN 0.697 nan 8.210 nan 0.000 0.472 139 H N 3.780 122.729 119.070 -0.203 0.000 2.679 139 H HA 0.896 5.452 4.556 0.000 0.000 0.367 139 H C -0.271 174.964 175.328 -0.154 0.000 1.162 139 H CA -0.808 55.144 56.048 -0.159 0.000 1.181 139 H CB 1.411 31.090 29.762 -0.139 0.000 1.693 139 H HN 0.455 nan 8.280 nan 0.000 0.538 140 S N 1.545 117.273 115.700 0.046 0.000 3.012 140 S HA 0.146 4.616 4.470 0.000 0.000 0.254 140 S C 1.051 175.734 174.600 0.138 0.000 1.030 140 S CA -0.377 57.841 58.200 0.030 0.000 1.053 140 S CB 0.729 63.937 63.200 0.015 0.000 1.286 140 S HN 0.682 nan 8.310 nan 0.000 0.633 141 Q N -0.096 119.746 119.800 0.069 0.000 2.123 141 Q HA 0.205 4.545 4.340 0.000 0.000 0.196 141 Q C 1.583 177.590 176.000 0.012 0.000 0.958 141 Q CA 1.920 57.751 55.803 0.047 0.000 0.841 141 Q CB -0.649 28.124 28.738 0.058 0.000 0.915 141 Q HN 0.753 nan 8.270 nan 0.000 0.455 142 c N -1.465 117.165 118.600 0.049 0.000 3.392 142 c HA 0.577 5.147 4.570 0.000 0.000 0.301 142 c C 1.155 175.328 174.090 0.139 0.000 1.354 142 c CA -0.115 56.255 56.329 0.067 0.000 1.732 142 c CB -0.154 42.412 42.510 0.092 0.000 2.269 142 c HN 0.666 nan 8.230 nan 0.000 0.673 143 G N 1.263 110.131 108.800 0.114 0.000 2.221 143 G HA2 -0.217 3.743 3.960 0.000 0.000 0.265 143 G HA3 -0.217 3.743 3.960 0.000 0.000 0.265 143 G C 0.229 175.300 174.900 0.284 0.000 1.041 143 G CA 0.532 45.727 45.100 0.158 0.000 0.807 143 G HN 0.356 nan 8.290 nan 0.000 0.502 144 L N -0.871 120.470 121.223 0.196 0.000 2.600 144 L HA 0.475 4.816 4.340 0.000 0.000 0.213 144 L C 2.250 179.213 176.870 0.155 0.000 1.045 144 L CA 2.167 57.111 54.840 0.174 0.000 0.863 144 L CB -0.086 42.057 42.059 0.140 0.000 1.189 144 L HN 0.375 nan 8.230 nan 0.000 0.484 145 S N -1.306 114.491 115.700 0.161 0.000 3.393 145 S HA 0.119 4.590 4.470 0.000 0.000 0.209 145 S C 1.905 176.599 174.600 0.157 0.000 0.897 145 S CA -0.051 58.250 58.200 0.168 0.000 0.825 145 S CB 0.029 63.368 63.200 0.231 0.000 0.898 145 S HN 0.120 nan 8.310 nan 0.000 0.615 146 R N 1.304 121.894 120.500 0.149 0.000 2.105 146 R HA -0.055 4.285 4.340 0.000 0.000 0.239 146 R C 2.533 178.960 176.300 0.211 0.000 1.135 146 R CA 1.988 58.221 56.100 0.222 0.000 0.967 146 R CB -0.270 30.148 30.300 0.196 0.000 0.861 146 R HN 0.614 nan 8.270 nan 0.000 0.442 147 S N 0.105 115.858 115.700 0.089 0.000 2.362 147 S HA 0.019 4.489 4.470 0.000 0.000 0.221 147 S C 2.243 176.878 174.600 0.059 0.000 1.032 147 S CA 0.579 58.790 58.200 0.018 0.000 0.973 147 S CB -0.245 62.942 63.200 -0.021 0.000 0.849 147 S HN 0.337 nan 8.310 nan 0.000 0.465 148 A N 2.152 125.028 122.820 0.094 0.000 1.917 148 A HA -0.121 4.199 4.320 0.000 0.000 0.219 148 A C 2.386 180.039 177.584 0.115 0.000 1.182 148 A CA 2.343 54.440 52.037 0.101 0.000 0.633 148 A CB -1.835 17.237 19.000 0.119 0.000 0.819 148 A HN 0.547 nan 8.150 nan 0.000 0.448 149 T N -0.042 114.595 114.554 0.139 0.000 2.652 149 T HA -0.176 4.174 4.350 0.000 0.000 0.267 149 T C 1.847 176.629 174.700 0.136 0.000 1.039 149 T CA 1.633 63.815 62.100 0.137 0.000 1.153 149 T CB -0.439 68.505 68.868 0.126 0.000 0.863 149 T HN 0.363 nan 8.240 nan 0.000 0.428 150 L N 0.924 122.249 121.223 0.169 0.000 2.042 150 L HA 0.002 4.342 4.340 0.000 0.000 0.210 150 L C 2.168 179.093 176.870 0.093 0.000 1.076 150 L CA 1.537 56.443 54.840 0.109 0.000 0.749 150 L CB -0.612 41.445 42.059 -0.003 0.000 0.893 150 L HN 0.298 nan 8.230 nan 0.000 0.432 151 I N -0.926 119.693 120.570 0.081 0.000 2.179 151 I HA -0.331 3.839 4.170 0.000 0.000 0.242 151 I C 2.457 178.674 176.117 0.166 0.000 1.088 151 I CA 1.657 63.021 61.300 0.106 0.000 1.357 151 I CB -0.339 37.692 38.000 0.052 0.000 1.051 151 I HN 0.242 nan 8.210 nan 0.000 0.409 152 I N 1.077 121.729 120.570 0.137 0.000 2.118 152 I HA -0.357 3.814 4.170 0.000 0.000 0.241 152 I C 2.803 179.043 176.117 0.205 0.000 1.070 152 I CA 1.748 63.140 61.300 0.153 0.000 1.327 152 I CB -0.465 37.633 38.000 0.164 0.000 1.034 152 I HN 0.211 nan 8.210 nan 0.000 0.405 153 A N -0.318 122.625 122.820 0.206 0.000 1.933 153 A HA -0.285 4.035 4.320 0.000 0.000 0.218 153 A C 2.272 180.109 177.584 0.422 0.000 1.175 153 A CA 1.666 53.864 52.037 0.270 0.000 0.628 153 A CB -1.060 17.857 19.000 -0.140 0.000 0.814 153 A HN 0.592 nan 8.150 nan 0.000 0.444 154 Y N 0.469 120.892 120.300 0.205 0.000 2.114 154 Y HA -0.226 4.325 4.550 0.000 0.000 0.284 154 Y C 1.994 178.078 175.900 0.307 0.000 1.143 154 Y CA 2.045 60.310 58.100 0.274 0.000 1.135 154 Y CB -0.316 38.224 38.460 0.133 0.000 0.980 154 Y HN 0.248 nan 8.280 nan 0.000 0.499 155 I N 0.251 120.831 120.570 0.017 0.000 2.194 155 I HA -0.424 3.746 4.170 0.000 0.000 0.246 155 I C 2.535 178.636 176.117 -0.027 0.000 1.093 155 I CA 1.999 63.191 61.300 -0.178 0.000 1.355 155 I CB -0.467 37.449 38.000 -0.141 0.000 1.046 155 I HN 0.360 nan 8.210 nan 0.000 0.413 156 M N -0.107 119.546 119.600 0.088 0.000 2.106 156 M HA -0.283 4.198 4.480 0.000 0.000 0.259 156 M C 2.396 178.675 176.300 -0.034 0.000 1.068 156 M CA 1.903 57.247 55.300 0.074 0.000 1.100 156 M CB -0.372 32.322 32.600 0.157 0.000 1.351 156 M HN 0.151 nan 8.290 nan 0.000 0.404 157 K N -0.514 119.867 120.400 -0.032 0.000 2.044 157 K HA -0.086 4.234 4.320 0.000 0.000 0.204 157 K C 1.441 177.822 176.600 -0.364 0.000 1.045 157 K CA 1.210 57.335 56.287 -0.270 0.000 0.951 157 K CB 0.090 32.400 32.500 -0.316 0.000 0.738 157 K HN 0.276 nan 8.250 nan 0.000 0.443 158 Y N -0.968 119.224 120.300 -0.180 0.000 2.482 158 Y HA 0.040 4.590 4.550 0.000 0.000 0.270 158 Y C 1.289 177.164 175.900 -0.042 0.000 1.152 158 Y CA 0.394 58.393 58.100 -0.168 0.000 1.292 158 Y CB 0.374 38.668 38.460 -0.276 0.000 1.070 158 Y HN 0.204 nan 8.280 nan 0.000 0.528 159 H N -1.061 117.954 119.070 -0.092 0.000 2.622 159 H HA 0.130 4.686 4.556 0.001 0.000 0.269 159 H C 0.628 175.930 175.328 -0.044 0.000 0.977 159 H CA -0.221 55.804 56.048 -0.038 0.000 1.179 159 H CB 0.043 29.795 29.762 -0.017 0.000 1.458 159 H HN 0.092 nan 8.280 nan 0.000 0.531 160 N N 0.393 119.107 118.700 0.024 0.000 2.727 160 N HA -0.183 4.558 4.740 0.000 0.000 0.249 160 N C -0.979 174.539 175.510 0.013 0.000 1.048 160 N CA 0.330 53.362 53.050 -0.030 0.000 0.714 160 N CB -1.314 37.141 38.487 -0.053 0.000 0.959 160 N HN 0.342 nan 8.380 nan 0.000 0.544 161 L N -0.894 120.361 121.223 0.053 0.000 2.491 161 L HA 0.601 4.941 4.340 0.000 0.000 0.264 161 L C 1.025 177.947 176.870 0.086 0.000 1.053 161 L CA -0.562 54.338 54.840 0.100 0.000 0.858 161 L CB 1.202 43.349 42.059 0.146 0.000 1.519 161 L HN 0.334 nan 8.230 nan 0.000 0.508 162 S N -0.715 115.071 115.700 0.143 0.000 2.681 162 S HA 0.263 4.734 4.470 0.000 0.000 0.299 162 S C 0.507 175.140 174.600 0.055 0.000 1.113 162 S CA -0.682 57.552 58.200 0.057 0.000 1.013 162 S CB 1.502 64.705 63.200 0.005 0.000 1.076 162 S HN 0.504 nan 8.310 nan 0.000 0.534 163 L N 0.967 122.208 121.223 0.030 0.000 2.043 163 L HA -0.049 4.291 4.340 0.000 0.000 0.212 163 L C 2.616 179.521 176.870 0.059 0.000 1.075 163 L CA 1.886 56.762 54.840 0.060 0.000 0.752 163 L CB -0.926 41.160 42.059 0.045 0.000 0.891 163 L HN 0.916 nan 8.230 nan 0.000 0.432 164 R N -1.909 118.570 120.500 -0.035 0.000 2.066 164 R HA -0.146 4.194 4.340 0.000 0.000 0.232 164 R C 2.371 178.693 176.300 0.036 0.000 1.131 164 R CA 1.330 57.400 56.100 -0.051 0.000 0.955 164 R CB -0.269 29.917 30.300 -0.190 0.000 0.851 164 R HN 0.530 nan 8.270 nan 0.000 0.432 165 H N -0.381 118.743 119.070 0.090 0.000 2.353 165 H HA -0.004 4.552 4.556 0.001 0.000 0.300 165 H C 2.286 177.665 175.328 0.085 0.000 1.090 165 H CA 1.643 57.739 56.048 0.080 0.000 1.327 165 H CB -0.265 29.531 29.762 0.056 0.000 1.383 165 H HN 0.163 nan 8.280 nan 0.000 0.508 166 S N 0.512 116.334 115.700 0.203 0.000 2.356 166 S HA -0.195 4.276 4.470 0.000 0.000 0.223 166 S C 2.072 176.753 174.600 0.134 0.000 1.032 166 S CA 1.273 59.556 58.200 0.138 0.000 1.005 166 S CB -0.616 62.661 63.200 0.128 0.000 0.867 166 S HN 0.501 nan 8.310 nan 0.000 0.449 167 Y N 2.679 123.013 120.300 0.058 0.000 2.151 167 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 167 Y C 1.929 177.859 175.900 0.050 0.000 1.166 167 Y CA 1.902 60.029 58.100 0.046 0.000 1.163 167 Y CB -0.437 38.040 38.460 0.028 0.000 0.974 167 Y HN 0.177 nan 8.280 nan 0.000 0.511 168 D N 0.046 120.527 120.400 0.135 0.000 2.117 168 D HA -0.165 4.476 4.640 0.000 0.000 0.198 168 D C 2.185 178.475 176.300 -0.017 0.000 0.982 168 D CA 1.343 55.380 54.000 0.060 0.000 0.828 168 D CB -0.495 40.412 40.800 0.177 0.000 0.967 168 D HN 0.409 nan 8.370 nan 0.000 0.464 169 L N 1.023 122.261 121.223 0.024 0.000 2.042 169 L HA -0.113 4.228 4.340 0.000 0.000 0.210 169 L C 2.166 179.011 176.870 -0.041 0.000 1.076 169 L CA 1.406 56.250 54.840 0.007 0.000 0.749 169 L CB -0.742 41.335 42.059 0.031 0.000 0.893 169 L HN 0.035 nan 8.230 nan 0.000 0.432 170 L N -0.895 120.280 121.223 -0.081 0.000 2.027 170 L HA -0.200 4.140 4.340 0.000 0.000 0.206 170 L C 2.651 179.438 176.870 -0.138 0.000 1.074 170 L CA 1.318 56.100 54.840 -0.096 0.000 0.745 170 L CB -0.434 41.568 42.059 -0.094 0.000 0.898 170 L HN 0.265 nan 8.230 nan 0.000 0.433 171 K N 0.119 120.355 120.400 -0.274 0.000 2.113 171 K HA -0.197 4.123 4.320 0.000 0.000 0.208 171 K C 2.201 178.731 176.600 -0.116 0.000 1.047 171 K CA 1.795 57.920 56.287 -0.270 0.000 0.928 171 K CB -0.382 31.863 32.500 -0.425 0.000 0.716 171 K HN 0.531 nan 8.250 nan 0.000 0.446 172 S N -0.161 115.491 115.700 -0.080 0.000 2.469 172 S HA -0.103 4.367 4.470 0.000 0.000 0.238 172 S C 1.852 176.440 174.600 -0.019 0.000 0.998 172 S CA 0.909 59.090 58.200 -0.032 0.000 0.957 172 S CB 0.004 63.196 63.200 -0.013 0.000 0.764 172 S HN 0.288 nan 8.310 nan 0.000 0.514 173 R N 0.624 121.111 120.500 -0.022 0.000 2.194 173 R HA 0.469 4.809 4.340 0.000 0.000 0.194 173 R C 0.520 176.832 176.300 0.020 0.000 0.985 173 R CA 0.718 56.818 56.100 0.000 0.000 1.104 173 R CB 0.226 30.526 30.300 0.001 0.000 1.092 173 R HN 0.335 nan 8.270 nan 0.000 0.555 174 A N 1.077 123.906 122.820 0.016 0.000 2.412 174 A HA 0.201 4.521 4.320 0.000 0.000 0.334 174 A C -0.598 176.980 177.584 -0.010 0.000 1.419 174 A CA -0.367 51.700 52.037 0.050 0.000 0.930 174 A CB 0.521 19.597 19.000 0.127 0.000 1.149 174 A HN 0.107 nan 8.150 nan 0.000 0.515 175 D N 1.365 121.750 120.400 -0.025 0.000 2.277 175 D HA -0.004 4.636 4.640 0.000 0.000 0.208 175 D C 1.530 177.809 176.300 -0.035 0.000 0.962 175 D CA 1.167 55.145 54.000 -0.036 0.000 0.865 175 D CB 0.277 41.061 40.800 -0.028 0.000 0.939 175 D HN 0.582 nan 8.370 nan 0.000 0.510 176 K N 0.175 120.540 120.400 -0.058 0.000 2.444 176 K HA 0.127 4.447 4.320 0.000 0.000 0.193 176 K C 0.525 177.123 176.600 -0.004 0.000 1.024 176 K CA -0.120 56.132 56.287 -0.059 0.000 1.077 176 K CB 0.232 32.641 32.500 -0.152 0.000 0.833 176 K HN 0.339 nan 8.250 nan 0.000 0.517 177 I N -0.871 119.714 120.570 0.024 0.000 2.754 177 I HA 0.086 4.256 4.170 0.000 0.000 0.285 177 I C -0.215 175.964 176.117 0.103 0.000 1.166 177 I CA -0.072 61.273 61.300 0.074 0.000 1.417 177 I CB 0.379 38.418 38.000 0.065 0.000 1.382 177 I HN -0.136 nan 8.210 nan 0.000 0.588 178 N N 4.791 123.566 118.700 0.125 0.000 2.824 178 N HA 0.429 5.169 4.740 0.000 0.000 0.224 178 N C -2.855 172.722 175.510 0.112 0.000 1.418 178 N CA -1.138 51.987 53.050 0.125 0.000 0.743 178 N CB 0.833 39.366 38.487 0.076 0.000 1.395 178 N HN 0.407 nan 8.380 nan 0.000 0.548 179 P HA 0.071 nan 4.420 nan 0.000 0.268 179 P C 0.002 177.318 177.300 0.026 0.000 1.204 179 P CA -0.027 63.131 63.100 0.097 0.000 0.768 179 P CB 0.675 32.440 31.700 0.108 0.000 0.842 180 S N 2.397 118.115 115.700 0.029 0.000 2.589 180 S HA 0.092 4.562 4.470 0.000 0.000 0.265 180 S C 1.236 175.766 174.600 -0.117 0.000 1.342 180 S CA -0.233 57.949 58.200 -0.029 0.000 1.005 180 S CB 0.051 63.256 63.200 0.007 0.000 0.909 180 S HN 0.207 nan 8.310 nan 0.000 0.555 181 I N 2.244 122.703 120.570 -0.185 0.000 2.252 181 I HA 0.081 4.251 4.170 0.000 0.000 0.245 181 I C 2.798 178.616 176.117 -0.499 0.000 1.102 181 I CA 1.663 62.720 61.300 -0.404 0.000 1.385 181 I CB -1.326 36.458 38.000 -0.360 0.000 1.064 181 I HN 0.898 nan 8.210 nan 0.000 0.414 182 G N 1.008 109.704 108.800 -0.173 0.000 2.469 182 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 182 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 182 G C 1.579 176.460 174.900 -0.032 0.000 1.150 182 G CA 0.779 45.878 45.100 -0.001 0.000 0.763 182 G HN 0.225 nan 8.290 nan 0.000 0.561 183 L N 0.718 121.894 121.223 -0.078 0.000 2.141 183 L HA 0.090 4.430 4.340 0.000 0.000 0.209 183 L C 2.755 179.574 176.870 -0.085 0.000 1.094 183 L CA 0.599 55.390 54.840 -0.082 0.000 0.763 183 L CB -0.441 41.589 42.059 -0.049 0.000 0.908 183 L HN 0.150 nan 8.230 nan 0.000 0.437 184 I N -1.408 119.058 120.570 -0.173 0.000 2.202 184 I HA -0.267 3.903 4.170 0.000 0.000 0.242 184 I C 2.434 178.500 176.117 -0.085 0.000 1.091 184 I CA 1.350 62.539 61.300 -0.184 0.000 1.368 184 I CB -0.956 36.846 38.000 -0.330 0.000 1.058 184 I HN 0.133 nan 8.210 nan 0.000 0.410 185 F N 1.377 121.315 119.950 -0.019 0.000 2.134 185 F HA -0.193 4.334 4.527 0.000 0.000 0.299 185 F C 2.734 178.527 175.800 -0.012 0.000 1.097 185 F CA 0.892 58.882 58.000 -0.017 0.000 1.264 185 F CB -1.268 37.719 39.000 -0.022 0.000 1.001 185 F HN 0.146 nan 8.300 nan 0.000 0.479 186 Q N 0.432 120.317 119.800 0.142 0.000 2.045 186 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 186 Q C 2.584 178.629 176.000 0.074 0.000 0.991 186 Q CA 1.559 57.390 55.803 0.046 0.000 0.851 186 Q CB -1.080 27.616 28.738 -0.071 0.000 0.911 186 Q HN 0.423 nan 8.270 nan 0.000 0.418 187 L N -0.012 121.253 121.223 0.070 0.000 2.187 187 L HA -0.194 4.147 4.340 0.000 0.000 0.213 187 L C 2.539 179.520 176.870 0.185 0.000 1.100 187 L CA 0.822 55.747 54.840 0.142 0.000 0.765 187 L CB -0.346 41.779 42.059 0.111 0.000 0.904 187 L HN 0.280 nan 8.230 nan 0.000 0.437 188 M N -0.952 118.735 119.600 0.145 0.000 2.175 188 M HA -0.207 4.274 4.480 0.000 0.000 0.264 188 M C 2.074 178.440 176.300 0.110 0.000 1.063 188 M CA 1.669 57.044 55.300 0.125 0.000 1.119 188 M CB -0.378 32.312 32.600 0.151 0.000 1.377 188 M HN 0.229 nan 8.290 nan 0.000 0.415 189 E N -0.444 119.832 120.200 0.127 0.000 2.110 189 E HA -0.229 4.122 4.350 0.000 0.000 0.193 189 E C 1.795 178.493 176.600 0.164 0.000 0.988 189 E CA 1.113 57.580 56.400 0.113 0.000 0.804 189 E CB -0.242 29.520 29.700 0.103 0.000 0.745 189 E HN 0.649 nan 8.360 nan 0.000 0.458 190 W N 2.148 123.446 121.300 -0.003 0.000 2.363 190 W HA -0.222 4.438 4.660 0.000 0.000 0.296 190 W C 1.871 178.385 176.519 -0.009 0.000 1.212 190 W CA 1.382 58.724 57.345 -0.005 0.000 1.260 190 W CB 0.136 29.597 29.460 0.002 0.000 1.131 190 W HN 0.124 nan 8.180 nan 0.000 0.530 191 E N 0.105 120.293 120.200 -0.020 0.000 2.047 191 E HA -0.210 4.140 4.350 0.000 0.000 0.191 191 E C 2.113 178.623 176.600 -0.149 0.000 0.987 191 E CA 1.810 58.129 56.400 -0.136 0.000 0.799 191 E CB -0.385 29.294 29.700 -0.034 0.000 0.752 191 E HN 0.018 nan 8.360 nan 0.000 0.449 192 V N 1.331 121.203 119.914 -0.070 0.000 2.282 192 V HA -0.332 3.788 4.120 0.000 0.000 0.249 192 V C 2.432 178.465 176.094 -0.101 0.000 1.057 192 V CA 1.998 64.260 62.300 -0.064 0.000 1.032 192 V CB -0.852 30.959 31.823 -0.020 0.000 0.645 192 V HN 0.475 nan 8.190 nan 0.000 0.447 193 A N -0.482 122.269 122.820 -0.115 0.000 1.902 193 A HA -0.152 4.168 4.320 0.000 0.000 0.217 193 A C 2.211 179.622 177.584 -0.287 0.000 1.181 193 A CA 1.811 53.758 52.037 -0.151 0.000 0.623 193 A CB -0.513 18.449 19.000 -0.063 0.000 0.818 193 A HN 0.507 nan 8.150 nan 0.000 0.443 194 L N -0.293 120.651 121.223 -0.465 0.000 2.046 194 L HA -0.189 4.152 4.340 0.000 0.000 0.208 194 L C 2.187 178.890 176.870 -0.278 0.000 1.077 194 L CA 1.229 55.780 54.840 -0.481 0.000 0.747 194 L CB -0.677 41.015 42.059 -0.611 0.000 0.896 194 L HN 0.391 nan 8.230 nan 0.000 0.432 195 N N 0.377 118.951 118.700 -0.210 0.000 2.244 195 N HA -0.028 4.713 4.740 0.000 0.000 0.183 195 N C 0.907 176.351 175.510 -0.111 0.000 1.016 195 N CA 0.857 53.823 53.050 -0.139 0.000 0.866 195 N CB -0.240 38.183 38.487 -0.106 0.000 0.980 195 N HN 0.247 nan 8.380 nan 0.000 0.430 196 A N 0.598 123.352 122.820 -0.109 0.000 2.366 196 A HA 0.570 4.890 4.320 0.000 0.000 0.250 196 A C 0.738 178.271 177.584 -0.084 0.000 1.099 196 A CA 0.600 52.588 52.037 -0.082 0.000 0.794 196 A CB 0.216 19.175 19.000 -0.067 0.000 1.056 196 A HN 0.440 nan 8.150 nan 0.000 0.499 197 K N 0.000 120.362 120.400 -0.063 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 nan 56.287 nan 0.000 0.838 197 K CB 0.000 nan 32.500 nan 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543